,smiles_,mw_mean,mw_std,atoms_mean,atoms_std,heavy_atoms_mean,heavy_atoms_std,heteroatoms_mean,heteroatoms_std,rotatable_bonds_mean,rotatable_bonds_std,stereocenters_mean,stereocenters_std,rings_mean,rings_std,hbond_acceptors_mean,hbond_acceptors_std,hbond_donors_mean,hbond_donors_std,significant_negative_wavenumbers_mean,significant_negative_wavenumbers_std,nonunique_smiles_mean,nonunique_smiles_std,GFN2_TOTAL_ENERGY_mean,GFN2_TOTAL_ENERGY_std,GFN2_ATOMIC_ENERGY_mean,GFN2_ATOMIC_ENERGY_std,GFN2_FORMATION_ENERGY_mean,GFN2_FORMATION_ENERGY_std,GFN2_TOTAL_ENTHALPY_mean,GFN2_TOTAL_ENTHALPY_std,GFN2_TOTAL_FREE_ENERGY_mean,GFN2_TOTAL_FREE_ENERGY_std,GFN2_DIPOLE_X_mean,GFN2_DIPOLE_X_std,GFN2_DIPOLE_Y_mean,GFN2_DIPOLE_Y_std,GFN2_DIPOLE_Z_mean,GFN2_DIPOLE_Z_std,GFN2_DIPOLE_TOT_mean,GFN2_DIPOLE_TOT_std,GFN2_QUADRUPOLE_XX_mean,GFN2_QUADRUPOLE_XX_std,GFN2_QUADRUPOLE_XY_mean,GFN2_QUADRUPOLE_XY_std,GFN2_QUADRUPOLE_YY_mean,GFN2_QUADRUPOLE_YY_std,GFN2_QUADRUPOLE_XZ_mean,GFN2_QUADRUPOLE_XZ_std,GFN2_QUADRUPOLE_yz_mean,GFN2_QUADRUPOLE_yz_std,GFN2_QUADRUPOLE_ZZ_mean,GFN2_QUADRUPOLE_ZZ_std,GFN2_ROT_CONSTANT_A_mean,GFN2_ROT_CONSTANT_A_std,GFN2_ROT_CONSTANT_B_mean,GFN2_ROT_CONSTANT_B_std,GFN2_ROT_CONSTANT_C_mean,GFN2_ROT_CONSTANT_C_std,GFN2_ENTHALPY_VIB_mean,GFN2_ENTHALPY_VIB_std,GFN2_ENTHALPY_ROT_mean,GFN2_ENTHALPY_ROT_std,GFN2_ENTHALPY_TRANSL_mean,GFN2_ENTHALPY_TRANSL_std,GFN2_ENTHALPY_TOT_mean,GFN2_ENTHALPY_TOT_std,GFN2_HEAT_CAPACITY_VIB_mean,GFN2_HEAT_CAPACITY_VIB_std,GFN2_HEAT_CAPACITY_ROT_mean,GFN2_HEAT_CAPACITY_ROT_std,GFN2_HEAT_CAPACITY_TRANSL_mean,GFN2_HEAT_CAPACITY_TRANSL_std,GFN2_HEAT_CAPACITY_TOT_mean,GFN2_HEAT_CAPACITY_TOT_std,GFN2_ENTROPY_VIB_mean,GFN2_ENTROPY_VIB_std,GFN2_ENTROPY_ROT_mean,GFN2_ENTROPY_ROT_std,GFN2_ENTROPY_TRANSL_mean,GFN2_ENTROPY_TRANSL_std,GFN2_ENTROPY_TOT_mean,GFN2_ENTROPY_TOT_std,GFN2_HOMO_ENERGY_mean,GFN2_HOMO_ENERGY_std,GFN2_LUMO_ENERGY_mean,GFN2_LUMO_ENERGY_std,GFN2_HOMO_LUMO_GAP_mean,GFN2_HOMO_LUMO_GAP_std,GFN2_FERMI_LEVEL_mean,GFN2_FERMI_LEVEL_std,GFN2_DISPERSION_COEFFICIENT_MOLECULAR_mean,GFN2_DISPERSION_COEFFICIENT_MOLECULAR_std,GFN2_POLARIZABILITY_MOLECULAR_mean,GFN2_POLARIZABILITY_MOLECULAR_std,DFT_TOTAL_ENERGY_mean,DFT_TOTAL_ENERGY_std,DFT_ATOMIC_ENERGY_mean,DFT_ATOMIC_ENERGY_std,DFT_FORMATION_ENERGY_mean,DFT_FORMATION_ENERGY_std,DFT_DIPOLE_X_mean,DFT_DIPOLE_X_std,DFT_DIPOLE_Y_mean,DFT_DIPOLE_Y_std,DFT_DIPOLE_Z_mean,DFT_DIPOLE_Z_std,DFT_DIPOLE_TOT_mean,DFT_DIPOLE_TOT_std,DFT_ROT_CONSTANT_A_mean,DFT_ROT_CONSTANT_A_std,DFT_ROT_CONSTANT_B_mean,DFT_ROT_CONSTANT_B_std,DFT_ROT_CONSTANT_C_mean,DFT_ROT_CONSTANT_C_std,DFT_XC_ENERGY_mean,DFT_XC_ENERGY_std,DFT_NUCLEAR_REPULSION_ENERGY_mean,DFT_NUCLEAR_REPULSION_ENERGY_std,DFT_ONE_ELECTRON_ENERGY_mean,DFT_ONE_ELECTRON_ENERGY_std,DFT_TWO_ELECTRON_ENERGY_mean,DFT_TWO_ELECTRON_ENERGY_std,DFT_HOMO_ENERGY_mean,DFT_HOMO_ENERGY_std,DFT_LUMO_ENERGY_mean,DFT_LUMO_ENERGY_std,DFT_HOMO_LUMO_GAP_mean,DFT_HOMO_LUMO_GAP_std,DFT_HOMO_LUMO_GAP_mean_ev,GFN2_HOMO_LUMO_GAP_mean_ev,SELFIES,InChI,SMILES
0,ClC(Cl)(Cl)Cl,151.87541072,0.0,5.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-20.32187660355,2.94133014990432e-07,-19.723396911209,0.0,-0.5984796923410028,2.941330132669579e-07,-20.306789960832667,6.8802997526228224e-06,-20.342823698493003,9.994411681528377e-06,0.001,0.0017320508075688,-0.001,0.0017320508075688,0.0,0.0,0.001,0.0017320508075688,0.0,0.0026457513110645,-0.0023333333333333,0.0049328828623162,0.0003333333333333,0.0005773502691896,-0.0003333333333333,0.0015275252316519,0.0,0.0017320508075688,-0.0003333333333333,0.0023094010767585,0.05700747,2.070526261606252e-05,0.0569858966666666,1.660522909602641e-05,0.0569662466666666,1.6143030487905624e-05,2020.6393333333333,1.1715521044040549,888.752,0.0,1481.254,0.0,4390.645333333333,1.1715521044040205,13.116666666666667,0.007505553499465,2.9810000000000003,0.0,4.968,0.0,21.06566666666667,0.0075055534994655,11.236666666666666,0.0057735026918958,23.61966666666667,0.0005773502691903,40.983,0.0,75.83933333333333,0.0063508529610895,-0.4635137333333333,4.598188048922588e-06,-0.2756249333333333,7.756264135092865e-05,0.1878888666666666,7.862164672237893e-05,-0.3695693333333333,3.839431381509448e-05,1971.7052176666664,0.0066697668873735,67.65648733333335,0.0001824015716284,-1878.242035229647,3.934840678091751e-05,-1877.752697678614,0.0,-0.4893375510331831,3.9348406881497526e-05,-0.0007881416162457,0.0024284240514969,0.0002296450377446,0.0018295695899214,0.0003974775382394,0.0017633333821483,0.0024852446576834,0.0020825681328765,0.0577962090974723,2.2498781022673768e-05,0.0577740609245358,1.7280560653294055e-05,0.0577553094094442,1.6582159796084593e-05,-86.47248897966074,0.0002884200412198,439.7165189279765,0.0593691308227982,-3468.2148518633453,0.1184862546050477,1236.7295202502194,0.0594381525691225,-0.3983265860016833,3.073024400679491e-05,0.038182101547166,0.0001394048965342,0.4365086875488493,0.0001091355394748,11.87801250036676,5.112719106413333,[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/CCl4/c2-1(3,4)5",ClC(Cl)(Cl)Cl
2,FC(F)(F)c1nnc(/N=c2\ssnc2Cl)s1,303.89257134,0.0,16.0,0.0,16.0,0.0,11.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-50.896841006426335,5.4979217649964895e-05,-47.169694140822,0.0,-3.7271468656043374,5.497921765174845e-05,-50.82024274977567,6.580872634988911e-05,-50.87894201875434,9.321446065356456e-05,2.5543333333333336,0.0441625784271406,-0.5176666666666667,0.0560743553982864,0.2336666666666666,0.1123046451992673,2.6183333333333336,0.0387599449604012,-12.320666666666668,0.2817487060011705,9.327,0.2469392637876775,1.7743333333333335,0.2898315602782645,-2.2303333333333333,0.9340504982779751,-0.0783333333333333,0.8642258578249863,10.546333333333331,0.0125830573921181,0.0294774833333333,1.093394866155926e-05,0.0054407173333333,2.750102785939294e-06,0.004705678,1.8622448818566125e-06,7371.973000000001,5.275484717066026,888.752,0.0,1481.254,0.0,9741.979333333336,5.274918230014242,45.289,0.0087177978870803,2.9810000000000003,0.0,4.968,0.0,53.23833333333334,0.0083864970836082,46.498,0.330891220796201,34.02533333333333,0.0005773502691913,43.02,0.0,123.543,0.3299227182235265,-0.4196302,6.747199419019952e-05,-0.3529573333333333,9.134124661576948e-05,0.0666728999999999,2.4764288804632768e-05,-0.3862937999999999,7.935313478371331e-05,9791.448287,0.167673100696219,155.50721866666666,0.0027999661307612,-2362.4807912010115,6.305021205208135e-05,-2359.828013285444,0.0,-2.652777915567337,6.30502121516901e-05,0.7998912988755408,0.0536930243098802,-0.305842830618601,0.0472734957341437,0.0642146104732324,0.1023823248966955,0.8641920060151417,0.0399035675441253,0.0282182431904703,1.996621015048433e-05,0.0053583950054875,5.562558545697447e-06,0.0046800828078209,1.785113731729865e-06,-137.44078807234897,0.0005478577273802,1595.9412808556945,0.1891790456329199,-6432.895594279308,0.3758219637146603,2611.921938471085,0.1872497687706686,-0.3216563127953899,0.0002412120333573,-0.0591744625291987,0.0002158337771587,0.2624818502661911,3.4477903672454665e-05,7.142498620333434,1.8142629510599992,[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][Branch1][#Branch2][/N][=C][\S][S][N][=C][Ring1][Branch1][Cl][S][Ring1][N],"InChI=1S/C5ClF3N4S3/c6-1-2(15-16-13-1)10-4-12-11-3(14-4)5(7,8)9/b10-2-",FC(F)(F)c1nnc(/N=c2\ssnc2Cl)s1
4,O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl,243.86523996,0.0,12.0,0.0,12.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-39.1151447307025,5.19391858331106e-07,-36.22509266878599,0.0,-2.89005206191651,5.193918559759673e-07,-39.0586147228005,2.9774633158973263e-06,-39.1099004864995,7.397135954043299e-07,-0.761,0.0127279220613578,3.6765,0.009192388155425,1.3675,0.0148492424049174,3.995,0.0,3.006,0.01838477631085,3.314,0.0551543289325509,-6.986000000000001,0.0650538238691618,-1.8325,0.021920310216783,-5.4715,0.0445477272147516,3.98,0.0834386001800126,0.02380791,1.90918830920338e-06,0.016869255,6.717514421269106e-07,0.009873411,1.159655121148864e-07,5579.6785,1.426234377653143,888.752,0.0,1481.254,0.0,7949.684499999999,1.426234377654429,33.53,0.0014142135623697,2.9810000000000003,0.0,4.968,0.0,41.479,0.0014142135623697,34.560500000000005,0.0077781745930565,30.999,0.0,42.38,0.0,107.9395,0.0077781745930489,-0.4276792,1.1313708499113832e-06,-0.3858954499999999,2.5243712088320227e-05,0.04178375,2.6375082938261047e-05,-0.40668735,1.5627059864240292e-05,6243.7793095,0.0007261986641332,122.7629135,1.2020815274943144e-05,-2218.817693454318,4.6555623921074445e-07,-2216.696554101432,0.0,-2.1211393528856206,4.6555623921074445e-07,-0.6837673256822805,0.0099607124184597,3.3008121901874805,0.0069918332522166,1.228204479521529,0.0146980798204768,3.587696622895831,0.0004973466056393,0.0226394361290911,1.952800041928993e-06,0.0170720514406195,7.623383366437278e-07,0.0097327551766437,1.3018540070607562e-07,-117.32784146139016,0.0002078273856558,1083.6495350721211,0.0113113324190855,-5212.298933976904,0.0224340179731016,2027.1656248970012,0.0113300780836087,-0.3384776119454767,1.1107216399034284e-05,-0.0988842127551529,2.965421391054207e-05,0.2395933991903238,4.076143030961561e-05,6.519671822727577,1.13699433475,[O][=C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9,O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
5,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,243.86523996,0.0,12.0,0.0,12.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-39.09596576842733,0.0460443375534991,-36.22509266878599,0.0,-2.870873099641344,0.0460443375535001,-39.039577091687335,0.0454076236550588,-39.09107180100567,0.0439392524844062,-0.626,1.0868629168391015,0.177,0.3065729929396912,-0.043,0.0586600375042498,0.6699999999999999,1.1155164723122648,5.123666666666667,0.3297640570670691,-4.707000000000001,0.2563435195201939,-11.909,2.2949891067279604,0.174,0.7838105638481788,0.6336666666666667,2.8141546392004355,6.785333333333334,1.965301333977396,0.02394008,0.0028300153116723,0.0162827899999999,0.0017295742756817,0.0114570776666666,0.0032739764393425,5646.485000000001,162.05977493813762,888.752,0.0,1481.254,0.0,8016.491000000001,162.05977493813853,33.53933333333333,0.4249345047573042,2.9810000000000003,0.0,4.968,0.0,41.48833333333334,0.424934504757299,35.544333333333334,1.7473666854250505,30.45533333333333,1.3429167261350703,42.38,0.0,108.37966666666668,3.0902764169784827,-0.4268868999999999,0.0118254040150854,-0.3797258999999999,0.0093374287472515,0.047161,0.0024880900767456,-0.4033063666666667,0.0105814240971304,6247.064421666666,1.6329493250698597,122.79066233333332,0.007435409224333,-2218.798591345397,0.0549921776647919,-2216.696554101432,0.0,-2.102037243965242,0.0549921776647919,-0.2528439570980162,0.4405018523521484,0.0804709233968472,0.1377123209517398,-0.0092382309401676,0.0256989250999532,0.2828345660938582,0.4465538981455355,0.0241288672553699,0.002840169045941,0.0164358103098589,0.0016518292941236,0.011536173993126,0.0032295880595725,-117.31917023331192,0.0202073746961234,1091.2794620514055,24.38440723116577,-5227.4305093148205,48.39506770955431,2034.6781116143968,24.04614285380149,-0.3539637616256561,0.0045180656607293,-0.0876984259073461,0.0163629072766282,0.2662653357183099,0.0118448421512784,7.24545255636522,1.2833168354000002,[O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
7,[H]/C(=C(/Br)[N+](=O)[O-])c1oc(Br)c([H])c1[H],294.84796715600004,0.0,15.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-37.53500326941667,0.0001462413721181,-33.945550274873,0.0,-3.589452994543668,0.0001462413721209,-37.439655917739,0.0001363097163487,-37.491891039082,0.0002390349652525,-4.570333333333333,0.2229132865787352,0.1083333333333333,0.6907331853424543,-2.669666666666666,1.927215694553501,5.496666666666667,0.9869814250194036,-15.677666666666669,1.2517309348791117,-1.8433333333333333,1.7939973058322394,15.444333333333333,1.09429627310584,7.838666666666666,2.257670111715467,0.8363333333333335,4.325219570534348,0.2333333333333333,0.9589918317344176,0.0391912833333333,0.0048580973150023,0.0074299543333333,0.0013492040486977,0.006195841,0.0008696836141132,5334.024333333334,6.457465782591017,888.752,0.0,1481.254,0.0,7704.030666666667,6.45693467005302,32.968,0.0026457513110658,2.9810000000000003,0.0,4.968,0.0,40.917,0.0026457513110658,33.813,0.0256320112359535,33.18266666666667,0.2193931022920567,42.942,0.0,109.938,0.2180619178123534,-0.4223335333333333,0.002360859761471,-0.3535369333333333,0.0012908188964116,0.0687966333333333,0.0010709458078414,-0.3879352666666666,0.0018256737833833,6315.715115,4.846288388596852,125.09604333333334,0.0478158197287627,-5657.9667529567405,0.0010685645246,-5655.462873381409,0.0,-2.503879575330453,0.0010685645240749,-5.162511019308272,0.2477704319178629,-0.2599475625024885,0.3899938553668681,-1.2854749452563927,0.171591048415281,5.337439144077213,0.2604838745099939,0.027688729657395,0.0148458449906091,0.0073418559574115,0.0012584399845283,0.0055176319757211,0.0002706460907045,-183.11002137202567,0.0013182677864831,1285.3295751598057,31.27792453589193,-10417.508481014143,62.8490756666908,3657.32965987561,31.573585145701283,-0.3112337693710601,0.0017071918259534,-0.0481173380182459,0.0010576022072979,0.2631164313528141,0.0006521162118087,7.159766460113968,1.8720527082866656,[H][/C][=Branch1][#Branch2][=C][Branch1][C][/Br][N+1][=Branch1][C][=O][O-1][C][O][C][Branch1][C][Br][=C][Branch1][C][H][C][=Ring1][#Branch1][H],InChI=1S/C6H3Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H/b5-3+,[H]/C(=C(/Br)[N+](=O)[O-])c1oc(Br)c([H])c1[H]
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36275,[H]/N=c1\c([H])c([H])c([H])c(F)n1C([H])([H])[H],126.059326444,0.0,16.0,0.0,9.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.976496267729,9.10802437695454e-06,-23.345145862537997,0.0,-3.631350405191006,9.108024376440456e-06,-26.846095075384,1.7158490967419837e-05,-26.887981426976665,0.0001144836916413,-1.4046666666666665,0.0152752523165194,-0.3279999999999999,0.0209523268397569,-0.6243333333333333,0.0526244556583089,1.5726666666666669,0.002886751345948,3.6846666666666663,0.1391126641730844,-3.253666666666667,0.2092876807968721,-4.139666666666667,0.2992228823692022,0.365,0.149963328850756,-2.4716666666666667,0.4785147159004968,0.455,0.4242970657452158,0.0784039733333333,4.232745365995897e-06,0.0644074733333333,9.153099657129271e-06,0.0355975366666666,2.8312247055552325e-06,3353.616666666667,18.876215837220567,888.752,0.0,1481.254,0.0,5723.622666666667,18.87621583722061,24.889,0.0173493515728974,2.9810000000000003,0.0,4.968,0.0,32.83833333333334,0.016772994167209,19.17866666666667,0.2703041496783455,28.587,0.0,40.392,0.0,88.15733333333333,0.2699357948352505,-0.3635046333333333,8.52310585019201e-06,-0.2599448333333333,2.335515646128642e-05,0.1035597999999999,1.5463182078773338e-05,-0.3117247333333333,1.5830771722605534e-05,2949.589982666667,0.0297317988242306,84.40426033333334,0.0005027368430145,-441.70860240097016,2.098564383319595e-05,-438.9653508942732,0.0,-2.743251506697012,2.0985643821606786e-05,-1.2772294458542903,0.0223446625893626,-0.5377145206187204,0.024801903158705,-0.6277238463435787,0.0705918594881857,1.5226789126796436,0.0021926601230507,0.0784297495818906,5.207263611346028e-06,0.0625540156348438,9.200528431452724e-06,0.0350291031823673,2.2999195558455376e-06,-41.12570214604318,0.0002047254958721,444.31054027751566,0.0084642371741741,-1481.559728345051,0.0168369252613288,636.6739640043984,0.0082518602554524,-0.2714802747823743,3.039109661962585e-05,0.0334363792798327,3.251905764456596e-05,0.3049166540622071,5.809679731282249e-05,8.297209040348342,2.8180071417199986,[H][/N][=C][\C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][F][N][Ring1][#Branch2][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H7FN2/c1-9-5(7)3-2-4-6(9)8/h2-4,8H,1H3/b8-6+",[H]/N=c1\c([H])c([H])c([H])c(F)n1C([H])([H])[H]
36280,[H]/N=c1\c([H])c([H])c([H])c([H])n1C([H])([H])[H],108.068748256,0.0,16.0,0.0,8.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-22.74741556867833,8.032077370942508e-05,-19.119288662236,0.0,-3.628126906442335,8.032077370859383e-05,-22.609778486952337,4.259650945444906e-05,-22.649710690388,6.319116594813848e-05,1.211666666666667,0.0644230807500955,-2.1083333333333334,0.0498932193121802,-0.5,0.2347828784217452,2.491,0.0242693221990232,-1.7233333333333334,0.055500750745673,5.837000000000001,0.1146865292874446,2.892333333333333,0.054519109799531,1.2646666666666666,0.5639479881454791,0.6396666666666667,0.1668841913823275,-1.1693333333333331,0.0025166114784235,0.1170135999999999,0.0012623707379371,0.07747347,0.0002746572633301,0.0470181866666666,9.834709061956343e-05,2857.0446666666667,31.10851422574433,888.752,0.0,1481.254,0.0,5227.051,31.109089202353804,21.85366666666667,0.0151437555887983,2.9810000000000003,0.0,4.968,0.0,29.802333333333333,0.0155026879389781,16.382333333333335,0.209504972096924,27.729333333333333,0.0092915732431752,39.933,0.0,84.04466666666667,0.2185322249310871,-0.3487906333333333,0.0001901748230795,-0.2471504,0.0009767764483237,0.1016402333333333,0.0007873930234218,-0.2979705333333333,0.0005831510124601,2839.2524816666664,0.444295762107104,83.97112233333333,0.0085004908289691,-342.5750547786675,0.0010219254248226,-339.853372322936,0.0,-2.721682455731487,0.0010219254248371,1.3550452483913258,0.0705233292081886,-1.6637089545931476,0.0473741285702237,-0.4097614234453561,0.1971264238825029,2.1913622735443945,0.030709225495936,0.1156314209844372,0.0012571626126201,0.0774085285095464,0.0002761987210579,0.0467696985926531,0.0001006910171527,-33.90844182998284,0.0009371797740711,357.91199891190786,0.2387424737469875,-1170.9499939082823,0.4730301033873091,504.3788282213762,0.2324274688598532,-0.263800904508375,0.000196762697456,0.036153229665773,0.0023475867774008,0.2999541341741481,0.0025442324831904,8.162171926666415,2.7657730453266667,[H][/N][=C][\C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][#Branch2][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3/b7-6+",[H]/N=c1\c([H])c([H])c([H])c([H])n1C([H])([H])[H]
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42402,[H]C(=O)c1c([H])oc([H])c1[H],96.021129368,0.0,11.0,0.0,7.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-20.83656304788333,0.0005390703524506,-18.075626813321,0.0,-2.7609362345623354,0.0005390703524506,-20.753013384089,0.0005055773806864,-20.78947170652233,0.0005022629486619,2.863666666666667,0.5982986990904571,-0.0193333333333332,2.0030337823744597,-0.0226666666666666,0.6589615567947295,3.375666666666666,0.1183610296226478,-5.748,3.5917348176055537,-1.857333333333333,6.159287485848775,3.062666666666667,3.271195856767573,0.5686666666666668,2.127053439228393,-0.0003333333333332,0.7405486704689527,2.685333333333334,0.3297655732991746,0.2785581666666666,0.0024832451718131,0.06646946,0.0003800260797629,0.0536632,0.0001567615268489,1840.853,0.2595361246531454,888.752,0.0,1481.254,0.0,4210.859,0.2595361246534235,14.650333333333334,0.0153731367434662,2.9810000000000003,0.0,4.968,0.0,22.59933333333333,0.0153731367434678,10.263666666666666,0.0080208062770113,26.888,0.0,39.581,0.0,76.733,0.0075498344352722,-0.4058865,6.744872126289026e-05,-0.2881215333333333,6.145293592123261e-05,0.1177648999999999,0.000128497198413,-0.3470040666666666,5.608327142137848e-06,1633.595377333333,0.8218744126570304,63.45822533333333,0.0183222522996867,-342.9791428534151,0.0004471421576284,-340.95382742013544,0.0,-2.025315433279692,0.0004471421576327,2.4376153908730966,0.5394521298303656,-0.1208165451207925,1.8373226220683547,-0.0001744342255137,0.6027070562629592,2.9375938477944774,0.1438074561603366,0.2619021669098537,0.0170325028418505,0.0659320208600387,0.0001954089024873,0.0526470712308931,0.0005434325129823,-31.706971250656427,0.0006293846530507,270.9187762568465,0.0930038289634245,-1002.1226342974364,0.1860120251256408,419.9352432629064,0.0940824019318994,-0.3314275344980203,0.001653407326636,0.0157331917855961,0.0011123815195574,0.3471607262836164,0.0027653618543437,9.446729387194,3.204547799859999,[H][C][=Branch1][C][=O][C][=C][Branch1][C][H][O][C][Branch1][C][H][=C][Ring1][#Branch1][H],InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H,[H]C(=O)c1c([H])oc([H])c1[H]
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42610,[H]C(=O)c1oc([H])c([H])c1[H],96.021129368,0.0,11.0,0.0,7.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-20.83752013450133,0.0015645579875201,-18.075626813321,0.0,-2.761893321180336,0.0015645579875216,-20.753980711793,0.0015826650910699,-20.79027208458,0.0015478402794636,-3.5126666666666666,0.1345820691375093,-0.5106666666666667,2.0625868062540627,-0.0586666666666666,0.7835721621735507,3.979000000000001,0.1940309253701587,-4.638000000000001,0.9285170973116216,-1.1436666666666664,7.398179595909613,1.928,0.9095048103226284,-0.1936666666666665,2.835443586695622,-0.2793333333333334,0.0461988455844227,2.7100000000000004,0.0191572440606679,0.2760250333333333,0.000217196324401,0.06915513,0.0007465662054365,0.05529949,0.0004680315855794,1812.976,4.657123253683412,888.752,0.0,1481.254,0.0,4182.982666666667,4.656701121323335,14.570333333333332,0.0362950869035089,2.9810000000000003,0.0,4.968,0.0,22.51933333333333,0.0362950869035087,9.972666666666669,0.1036162792872496,26.828,0.0181934053986619,39.581,0.0,76.38133333333333,0.0870938191454184,-0.4092009666666666,0.000102903854803,-0.2967658333333333,0.0004996349700864,0.1124351333333333,0.0006013184209163,-0.3529834333333333,0.0001992706785589,1632.2514766666666,2.6443391757280525,63.424783,0.0605461611664974,-342.9804693458154,0.0009842597959344,-340.95382742013544,0.0,-2.0266419256799018,0.0009842597959302,-3.286497406040782,0.1466929677075273,-0.2705727320298252,1.8635379471002609,0.0272098963531804,0.7062053898295024,3.670786580408232,0.3058269998865675,0.2642031247761146,0.013421597810539,0.0656900218884367,8.551504768849005e-05,0.052595456912088,0.0005987291793691,-31.70482400683396,0.0003026642762458,272.3780893710665,0.3747848313559673,-1005.0163391084324,0.74444530446182,421.3659883907444,0.3706455994823683,-0.3295109973653453,0.000757943199641,0.0027170511236777,0.0009970638613309,0.332228048489023,0.0017531089491616,9.040390318654202,3.0595173871866668,[H][C][=Branch1][C][=O][C][O][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H],InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,[H]C(=O)c1oc([H])c([H])c1[H]
42611,[H]C(=O)c1oc2c([H])c([H])c(Br)c([H])c2c1[H],223.9472915,0.0,17.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.013986074657666,0.0017263143762178,-29.690634433951,0.0,-4.323351640706672,0.0017263143762185,-33.8909814868,0.0017364708254296,-33.938486319104335,0.0017587271802958,-0.0356666666666667,0.6558699057994148,0.018,2.0386238005085686,0.0103333333333333,0.1223533135363866,1.6529999999999998,0.7084116035187453,-14.740333333333334,6.247399165519467,20.73633333333333,9.534463872359751,3.219666666666667,6.157007741860759,2.6976666666666667,1.01504203525437,-2.1946666666666665,0.9862460815300272,11.520666666666664,0.1392850793636324,0.1010142933333332,0.0094921752850509,0.0087993336666666,0.0001029343510803,0.0080895536666666,2.168325082479222e-05,4438.373666666666,2.680925462099773,888.752,0.0,1481.254,0.0,6808.3803333333335,2.6804332361267984,31.129666666666665,0.0306648550189498,2.9810000000000003,0.0,4.968,0.0,39.07866666666666,0.0306648550189514,26.07733333333333,0.0370989667421253,31.788333333333338,0.0819837382249286,42.117,0.0,99.98233333333332,0.0481283007526094,-0.4120302666666666,0.0002032587103504,-0.3189555333333333,0.000339797591712,0.0930747666666666,0.0001367219562957,-0.3654928666666666,0.0002715267267385,5857.172568000001,5.0230838133994125,122.230805,0.0607311799737187,-3069.76737552665,0.0010126068198855,-3066.505889736745,0.0,-3.2614857899052367,0.001012606819822,-1.0029016718764874,0.5625191204097366,1.0766057707614516,1.8754741721947916,0.1024017690112985,0.111714865435999,2.1732369089146406,0.1579245270108704,0.099559326825287,0.0121935003290107,0.0076001328391943,6.403858976532219e-05,0.0070553680697649,1.1679125583445857e-05,-115.44637160740687,8.627100516755736e-05,864.3395965441523,0.4147056566593278,-5972.326697179732,0.8264876138779153,2153.674736422731,0.4128008219429935,-0.3252090588754747,2.62879870027608e-05,-0.024539210942471,0.0007730463920134,0.3006698479330037,0.0007963247352101,8.181647500044138,2.5326947056733333,[H][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][H],InChI=1S/C9H5BrO2/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-5H,[H]C(=O)c1oc2c([H])c([H])c(Br)c([H])c2c1[H]
42612,[H]C(=O)c1oc2c([H])c([H])c([H])c([H])c2c1[H],146.036779432,0.0,17.0,0.0,11.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.434232827432,4.2362683500643226e-07,-26.035777826653,0.0,-4.398455000779005,4.236268349678133e-07,-30.302641311927,1.564091187409191e-06,-30.34541846594867,1.4023218135150957e-05,-3.1093333333333333,0.0398789836045672,3.002333333333333,0.0402160830182819,1.288,0.1897551053331636,4.512666666666667,0.0041633319989325,-4.121,0.3362157045707415,13.023666666666664,0.2291055069904113,1.6096666666666666,0.0408574758561187,4.928333333333334,0.8060337048370455,-2.549,0.104158533015783,2.5113333333333334,0.3117279797088053,0.1208298333333333,4.710597980440249e-05,0.0240335266666666,1.0509920710135088e-05,0.02004628,5.990626010693258e-06,3460.917,2.4291753744843216,888.752,0.0,1481.254,0.0,5830.923666666667,2.4293261068318195,26.71433333333333,0.0015275252316521,2.9810000000000003,0.0,4.968,0.0,34.663333333333334,0.0015275252316514,19.494666666666667,0.0313900196453169,29.707000000000004,0.0,40.83,0.0,90.032,0.031000000000001,-0.4073600333333333,1.3291099778943888e-05,-0.3038157333333333,2.987680259556223e-05,0.1035443333333333,1.9921428998268e-05,-0.3555878666666667,2.0816419801027615e-05,4213.092704333333,0.0401562725402647,103.37862666666666,0.0005105656993362,-496.46691718392816,1.5389479921627803e-05,-493.15121093464086,0.0,-3.3157062492872456,1.5389479951705465e-05,-2.515607163662998,0.0382764490722807,2.8846690561616284,0.0418244246654779,1.1724467021982488,0.1821946715257296,4.006056178184823,0.0044119884648503,0.1167365909073337,9.20475919195774e-05,0.0229769255150585,1.0111658636718753e-05,0.0192015696231279,5.240051365306504e-06,-47.16346990872321,0.0001370967504426,546.6812286273037,0.0313891704392819,-1756.5678554715705,0.063948040401124,760.5910032957748,0.0326773765174468,-0.317545342230065,4.62165907967658e-06,-0.0153446273307539,2.236110538547772e-05,0.3022007148993109,1.8129290077680252e-05,8.22330453341111,2.817586272066667,[H][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][H],InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H,[H]C(=O)c1oc2c([H])c([H])c([H])c([H])c2c1[H]
42631,[H]C(=O)c1sc(Br)c(Br)c1[H],267.8193098840001,0.0,11.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-27.157263707683,1.2309952295916536e-05,-24.764189947943,0.0,-2.3930737597399983,1.2309952297234244e-05,-27.093311998173665,5.64642661774486e-06,-27.141073312784663,3.995547823361392e-05,-1.024333333333333,0.3589238545058454,0.2319999999999999,1.959826267810492,0.0366666666666666,0.2282308772566353,1.9403333333333328,0.1737853081630705,-13.008666666666668,2.003391208259968,-6.687666666666666,8.223061858780664,1.9783333333333333,2.3189489716967326,1.7966666666666666,0.9783211810716014,1.4096666666666666,0.5876175059793007,11.030333333333331,0.3163942688060799,0.0285711533333333,0.0006521557516677,0.01609157,0.0002045209299802,0.01029192,3.007008480201297e-06,4110.4980000000005,1.4659836288308723,888.752,0.0,1481.254,0.0,6480.504333333333,1.4664938913387169,25.15033333333333,0.012741009902412,2.9810000000000003,0.0,4.968,0.0,33.099333333333334,0.0127410099024151,25.662333333333333,0.1021045216106183,32.201,0.0103923048454136,42.659,0.0,100.52233333333334,0.0917678229737006,-0.4218249999999999,0.0007255640495503,-0.3340906333333333,0.0006197135171458,0.0877343666666666,0.0001076766610428,-0.3779577999999999,0.0006725802926045,5226.158054666666,3.3487102430066376,116.87163266666666,0.0333405676966307,-5812.507288696069,0.0010213728245218,-5810.6584341231455,0.0,-1.8488545729239076,0.001021372825047,1.0768473714288558,0.2714285195680033,0.7861459447566973,1.9541037850211744,-0.1231911023791097,0.2301882760135777,2.102420241731035,0.0642495937458748,0.027508814985819,0.0005145980255125,0.009907954109113,4.035352184788866e-05,0.0072838454337001,1.3886299014345626e-05,-180.99489082896844,0.0009666218983768,1070.392204318541,1.1420622029595988,-10207.524773666126,2.326473175222599,3505.625212717523,1.1843415090371563,-0.3289084210205947,0.0004952452741757,-0.0262957154781773,1.8177451860545372e-05,0.3026127055424174,0.0005093134404596,8.234515375596938,2.3873749451133337,[H][C][=Branch1][C][=O][C][S][C][Branch1][C][Br][=C][Branch1][C][Br][C][=Ring1][#Branch1][H],InChI=1S/C5H2Br2OS/c6-4-1-3(2-8)9-5(4)7/h1-2H,[H]C(=O)c1sc(Br)c(Br)c1[H]
42635,[H]C(=O)c1sc(Cl)nc1[H],146.954562364,0.0,10.0,0.0,8.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-24.335592703556333,0.0002242111008849,-21.96256413035,0.0,-2.373028573206337,0.0002242111008872,-24.274484553692,0.0001997190659529,-24.31570001133967,0.0001915033415581,1.2183333333333335,0.351377764426455,0.328,1.510702816572472,0.3999999999999999,1.3551461175828974,2.1286666666666667,0.2670249676216313,-5.245,1.3437332324535256,-4.446000000000001,5.344347761888256,2.392333333333333,1.0285253197337114,-4.322333333333333,5.21272580645993,-2.4233333333333333,0.8894337149744962,2.8526666666666665,1.1695188469337865,0.1560173666666666,0.0111884970381787,0.0280254333333333,0.0010126213509665,0.02373477,0.0004870205445358,2840.2963333333337,8.89109275248759,888.752,0.0,1481.254,0.0,5210.302333333333,8.89109275248726,19.35,0.0355105618091284,2.9810000000000003,0.0,4.968,0.0,27.299,0.0355105618091287,16.751,0.0199749843554367,29.135,0.0129999999999982,40.86,0.0,86.74533333333333,0.0262741951985866,-0.4222324666666666,0.000164168399314,-0.3260179333333333,0.0008477151428005,0.0962145333333333,0.0010112379855075,-0.3741252333333333,0.0003422639381139,2979.7215143333337,3.3014809258629048,86.694239,0.0441271294896987,-1141.383644599524,0.00126737178821,-1139.657057712242,0.0,-1.7265868872819583,0.0012673717881938,0.7228467663615588,0.2455104190649998,0.0331076292185072,1.4773725772482056,0.1349508665533098,1.2850230344529276,1.710084772315063,0.5659746928055003,0.12695092154023,0.0289128019358855,0.0242786539952021,0.0008147219886791,0.0202656399364885,9.26070622439322e-05,-65.76577885488855,0.0006175912066834,476.5255796493652,1.3887161254908948,-2515.349000979083,2.809352085729087,963.2087547108208,1.4199017293501666,-0.3459529630374516,0.0012699715816513,-0.0273200129186931,0.0001583153558982,0.3186329501187584,0.0014256255416956,8.670448658861583,2.6181321523466656,[H][C][=Branch1][C][=O][C][S][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][H],InChI=1S/C4H2ClNOS/c5-4-6-1-3(2-7)8-4/h1-2H,[H]C(=O)c1sc(Cl)nc1[H]
42642,[H]C(=O)c1sc([H])c([H])c1[H],111.998285748,0.0,11.0,0.0,7.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-20.01154059671133,4.968673411434624e-07,-17.454476733347,0.0,-2.557063863364332,4.96867341092763e-07,-19.930801836331668,2.697269206133088e-06,-19.96862980879133,6.792695073606035e-06,-3.389666666666667,0.0530031445608025,2.523,0.1403531260784738,-0.4263333333333334,0.4382811122251714,4.2636666666666665,0.0005773502691892,-3.701666666666666,0.3570858906948486,8.321333333333333,0.4050806504059818,0.449,0.3659795076230361,-1.7866666666666668,1.489243543995855,0.0363333333333333,0.4355368334978493,3.252333333333333,0.0305013660896253,0.1702219333333333,7.102347029915331e-06,0.0634104466666666,8.779096384780515e-06,0.0462001733333333,4.2612947954059855e-06,2138.636,1.7154530013964784,888.752,0.0,1481.254,0.0,4508.642666666667,1.7148811426256376,16.53033333333333,0.0040414518843282,2.9810000000000003,0.0,4.968,0.0,24.479333333333333,0.0040414518843284,12.001,0.0175783958312471,27.573,0.0,40.042,0.0,79.616,0.0175783958312491,-0.4061349333333333,1.078579312507972e-06,-0.3019302,8.126499861559132e-06,0.1042047333333333,7.158444896301188e-06,-0.3540325666666666,4.596012764711116e-06,2366.821179,0.0118983701824668,78.605836,0.0001286429166258,-665.9148158016297,6.30190886989099e-06,-663.9490765189337,0.0,-1.9657392826961768,6.301908822264938e-06,-3.0073201244315158,0.0463514497667972,2.23392045553756,0.1243870971548211,-0.3766842010242094,0.3879584862456489,3.779993840700028,0.0010582819245141,0.1293170134769204,1.7571526402106924e-05,0.0595867845528429,6.1645516854893294e-06,0.040791080724901,4.211411014041097e-06,-44.4303109853152,3.436617971015873e-05,330.4348120839901,0.0023682696142983,-1567.5974798827472,0.0051738564743099,615.681694467501,0.0028123480216205,-0.3356628160773405,5.859626954270183e-06,-0.0077222664053328,1.1872871724626512e-05,0.3279405496720076,1.570899793568837e-05,8.92372147334487,2.835556680626667,[H][C][=Branch1][C][=O][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H],InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H,[H]C(=O)c1sc([H])c([H])c1[H]
42643,[H]C(=O)c1sc([H])nc1[H],112.993534716,0.0,10.0,0.0,7.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-20.289036409041667,5.692072885248088e-07,-17.873521759324998,0.0,-2.4155146497166684,5.692072879551842e-07,-20.219859476247,2.8500065858857588e-06,-20.257499752738667,1.3413819798744545e-05,1.7113333333333334,0.0453578365151308,0.7999999999999999,0.1525221295419127,-0.9793333333333334,0.078621455934963,2.133,0.0030000000000001,-3.505333333333333,0.7945623533325331,-7.175666666666667,1.3575998428599394,2.039333333333333,0.882052908466002,9.324666666666667,0.9565470889262764,2.575333333333333,0.4183232402500884,1.4653333333333334,0.515253659213919,0.1746349,3.2733469110381684e-05,0.06343075,1.0038590538518804e-05,0.0465301766666666,7.385081809525704e-06,2044.263333333333,3.226683488248254,888.752,0.0,1481.254,0.0,4414.269666666667,3.226573466285046,15.454333333333333,0.0066583281184796,2.9810000000000003,0.0,4.968,0.0,23.403333333333336,0.0066583281184807,11.612666666666668,0.0341516227042478,27.540333333333333,0.0005773502691913,40.068000000000005,0.0,79.22066666666667,0.0341516227042509,-0.412985,3.2181827170005426e-05,-0.3177950333333333,3.522390286912634e-05,0.0951899999999999,2.060072814252685e-05,-0.3653899666666667,3.213243428895803e-05,2143.6708476666668,0.0071898745699997,74.08032666666666,0.0003814450593881,-681.9353766091896,5.48832185312316e-06,-680.1709009179086,0.0,-1.7644756912810255,5.488321884425639e-06,1.458304057495192,0.0350697556371257,0.5925329103818042,0.1107416791871943,-0.7135131550187191,0.0567092180604878,1.7314671231703536,0.0035269418490986,0.1384847023665366,4.670979313457916e-05,0.0630744475715996,9.106297161141613e-06,0.0433364498018035,8.496706093806979e-06,-45.292418964239374,7.768111709459164e-05,333.0961501207091,0.0131482441445449,-1594.9876382247785,0.0270803784595878,625.2513796918762,0.0139740845980503,-0.3536139594511601,5.570164888628512e-06,-0.0199659684283279,2.54360477333694e-05,0.3336479910228321,2.908908317326698e-05,9.079028942918692,2.5902531659999988,[H][C][=Branch1][C][=O][C][S][C][Branch1][C][H][=N][C][=Ring1][=Branch1][H],InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H,[H]C(=O)c1sc([H])nc1[H]
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42796,[H]C([H])(Br)C(=O)OC([H])([H])C([H])([H])[H],165.962941564,0.0,14.0,0.0,7.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-24.356797476629666,0.0003827076511836,-21.511118104998,0.0,-2.8456793716316686,0.0003827076511809,-24.241658757674667,0.0003393862838248,-24.286391442329,0.0002205545259176,-1.681,0.3166433324736208,-0.2429999999999999,0.9107266329695208,-0.3759999999999999,1.562694147938105,2.292666666666667,0.1725234283607107,6.403,3.4507029718595024,1.5643333333333331,5.1677765367064135,-0.2479999999999999,10.173052098559213,-0.8100000000000005,12.016225156013016,-0.2926666666666666,8.679784578740035,-6.155333333333334,6.79495970064086,0.1067159166666666,0.0158280395548796,0.0303734999999999,0.0021675909423136,0.02459464,0.0003970935064943,3597.1246666666666,85.9911683914886,888.752,0.0,1481.254,0.0,5967.131,85.99081425943143,21.83366666666667,0.0998866023715557,2.9810000000000003,0.0,4.968,0.0,29.782666666666668,0.099886602371558,23.516,0.9854597911634968,29.404,0.092666067144342,41.228,0.0,94.148,1.0753432010293245,-0.4153105333333333,0.0001478001804239,-0.2545836333333333,0.0006902082318643,0.1607269333333333,0.0008380487237227,-0.3349470999999999,0.000271222030816,2599.751677333333,0.468376216835598,77.15853733333334,0.0074666190697862,-2880.67670504552,8.630184014420795e-05,-2878.520377715596,0.0,-2.1563273299246557,8.630183984585627e-05,-1.156292045710743,0.1238355041710997,-0.06981481326188,0.4022607443268219,-0.0831893243386364,0.192157894428391,1.2199665091643863,0.0693178901849408,0.1058058647729375,0.0154840567258523,0.0184704272668791,0.0016773216302119,0.0161347257209367,0.0007161054394813,-97.11917858636548,0.0002505720776973,504.4122874185289,1.0721763639011177,-5002.881871802685,2.147797667728122,1714.917981049973,1.0757278265838983,-0.3483926120844913,0.0002762189140263,0.0701257235449557,0.0020130531828462,0.4185183356294472,0.0017922725335909,11.388469838147142,4.3736048737066655,[H][C][Branch1][C][H][Branch1][C][Br][C][=Branch1][C][=O][O][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3",[H]C([H])(Br)C(=O)OC([H])([H])C([H])([H])[H]
42797,[H]C([H])(Br)[N+](=O)[O-],138.926890404,0.0,7.0,0.0,5.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-18.18271188477833,0.0006882945589504,-16.769639332502006,0.0,-1.4130725522763303,0.0006882945589538,-18.13775827538,0.0008415762368733,-18.174426494853336,0.0005604716002273,-2.2593333333333336,0.186778835346335,-2.258,0.2829558269412383,-1.0743333333333334,0.9152870223778622,3.4603333333333333,0.1937171477524208,-2.9146666666666667,0.2160794606928971,4.521666666666667,1.040023717678272,-1.721,2.922131413882682,2.621,0.855009356673949,-2.496,3.800902129758145,4.636333333333334,3.00576135668375,0.3533142666666666,0.0533812926606628,0.0553986266666666,0.000505948316168,0.0499316433333333,0.0022358804926098,1506.8546666666668,17.64704831787263,888.752,0.0,1481.254,0.0,3876.861333333333,17.647173324171067,9.978333333333332,0.0990774108126228,2.9810000000000003,0.0,4.968,0.0,17.927333333333333,0.099077410812623,9.560333333333332,0.4865103630276886,26.913,0.1047902667235824,40.701,0.0,77.175,0.5915716355607404,-0.4453890666666666,0.002997605006223,-0.3415044,0.0033239516798533,0.1038846666666666,0.0003294950126076,-0.3934467333333333,0.003160653986651,1118.287515,0.6567185236133438,50.24655233333334,0.0134424537318631,-2818.035173973958,0.0002988623307112,-2817.1360321093302,0.0,-0.8991418646276846,0.0002988623308528,-2.67895735211286,0.1581175302888934,-0.9126191923735564,0.1520934132037349,-0.3602478555579402,0.4613407320073078,2.878991270750016,0.1930801087496519,0.2448786354715118,0.0373248016056213,0.0401613910432297,0.0001306652676407,0.0363430082321162,0.0019926802595382,-89.56922081757632,0.0021876032282697,325.1536026643828,0.984325319163108,-4561.649479408826,2.0914803188956497,1508.0314931680823,1.109000817849941,-0.3828704466730293,0.0060694847073218,-0.0101248173710301,0.0095551645916321,0.372745629301999,0.0034879152160537,10.142930417188415,2.826847218533333,[H][C][Branch1][C][H][Branch1][C][Br][N+1][=Branch1][C][=O][O-1],InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2,[H]C([H])(Br)[N+](=O)[O-]
42855,[H]C([H])(Cl)C(=O)c1c(Br)sc(Br)c1Br,393.706499664,0.0,14.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-37.933646574990334,0.0025481376011985,-35.088350825503,0.0,-2.8452957494873345,0.0025481376011985,-37.85712500719467,0.0024821345244878,-37.915181778800665,0.0023212454296559,-0.6473333333333334,1.0411927455247338,2.579,0.2252087920131007,-0.8066666666666666,1.7348753077190686,3.184333333333333,0.7117993631166954,-1.0783333333333334,3.889036041660367,6.815666666666666,3.689952483885576,-3.557,4.924924770999046,-0.2173333333333333,1.496637676036967,2.847,7.2960106907816416,4.635333333333333,1.403004395336427,0.0138472099999999,0.001123062384732,0.007172574,8.859403902633643e-05,0.0051088423333333,0.0004263326905414,6736.455333333334,20.203520518299285,888.752,0.0,1481.254,0.0,9106.461666666668,20.20338452669039,37.936,0.0226053091109127,2.9810000000000003,0.0,4.968,0.0,45.885,0.0226053091109185,43.95633333333333,0.1675002487560353,34.424,0.1801360596882253,43.81,0.0,122.19066666666669,0.3427204886395451,-0.4215205666666666,0.0018236527118213,-0.3316071,0.0020383937131967,0.0899134666666666,0.0003091336658038,-0.3765638333333334,0.0019277751355729,10010.900807,4.678124781235809,159.98973566666666,0.0486089542197029,-8884.520010583146,0.0013079607020487,-8882.302354722202,0.0,-2.2176558609438266,0.0013079607015203,0.0274225679366734,1.060335854639932,2.053917026216032,0.3821260264499343,-0.7342033421004927,1.5634105488199193,2.5475961228943143,1.05678214588127,0.012997223580734,0.0004072113819033,0.0064111140926736,0.0001157781416778,0.0046061498813044,0.0002981098529579,-273.9482941323729,0.0024523109046601,2124.194143688282,31.92321367907428,-16581.250145640854,64.10296746118802,5846.494006963864,32.18115558850474,-0.320659130074524,0.0032383814008562,-0.0154849491418504,0.002189413012778,0.3051741809326735,0.0010744968488705,8.304216707031355,2.446671306853333,[H][C][Branch1][C][H][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][Branch1][C][Br][S][C][Branch1][C][Br][=C][Ring1][#Branch1][Br],InChI=1S/C6H2Br3ClOS/c7-4-3(2(11)1-10)5(8)12-6(4)9/h1H2,[H]C([H])(Cl)C(=O)c1c(Br)sc(Br)c1Br
42856,[H]C([H])(Cl)C(=O)c1c(Br)sc(Cl)c1Cl,305.807530824,0.0,14.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-38.880413614795,0.0005832322196177,-35.956722352956994,0.0,-2.923691261838006,0.0005832322196184,-38.80315430331867,0.0005169364231173,-38.85874616674133,0.0004602804079291,1.704666666666667,0.6527789314410609,-1.385,1.5034470393066728,0.9126666666666666,1.2348507332197416,2.6926666666666663,1.3490123547741637,6.428333333333334,1.833464025644718,6.984999999999999,2.1081933023325923,-8.449,0.7369877882298997,-2.075,1.2071946818968349,1.8323333333333331,1.0148976959937062,2.0206666666666666,1.097097230574088,0.0174716733333333,0.0012303137651157,0.0115845466666666,0.0005109704905699,0.0078743826666666,0.0001654636221842,6366.222666666666,16.13634488765421,888.752,0.0,1481.254,0.0,8736.228666666666,16.13634488765421,37.074666666666666,0.0579338703465707,2.9810000000000003,0.0,4.968,0.0,45.02366666666666,0.0579338703465739,40.66266666666667,0.164016259356603,33.284666666666666,0.0447697814751534,43.056,0.0,117.003,0.1195282393411693,-0.4162823333333332,0.0008983035808306,-0.3223277,0.0004802557547807,0.0939546333333333,0.0004184784861057,-0.3693049999999999,0.0006892007182236,8624.987972333334,2.9282484469565966,146.75071233333335,0.0236154581224599,-4656.822413812001,0.0006781936840081,-4654.565310706661,0.0,-2.257103105339411,0.0006781936836759,0.3088495984290429,0.7536248820651623,0.4694638098655586,1.34324682642917,0.4481910813806867,0.0756316179934139,1.3217182865426325,0.7297692654030897,0.0152073878475653,0.0009867991925635,0.0113783942236566,0.000261733950125,0.0073514549740889,0.000224922940785,-178.3340942891356,0.0015999959446459,1510.1576920867312,4.287237728989248,-9460.37309086475,8.457290884391417,3471.7360390900453,4.1692420980107245,-0.3201989135421235,0.0002964627257105,-0.0124454458707012,0.0009662957236902,0.3077534676714222,0.0012610264771823,8.374402710194138,2.5566371094866667,[H][C][Branch1][C][H][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][Branch1][C][Br][S][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],InChI=1S/C6H2BrCl3OS/c7-5-3(2(11)1-8)4(9)6(10)12-5/h1H2,[H]C([H])(Cl)C(=O)c1c(Br)sc(Cl)c1Cl
42916,[H]C([H])([H])C(=O)C(=O)C([H])([H])C([H])([H])[H],100.052429496,0.0,15.0,0.0,7.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-22.883689681897334,0.0003814904022354,-19.649557869065,0.0,-3.234131812832338,0.0003814904022358,-22.754681786582665,0.0005740819823181,-22.79758978035933,0.0006809493438868,0.5643333333333334,0.5760714654739751,0.7193333333333333,1.1413554807041204,-0.62,1.4474498264188642,1.9130000000000005,0.2673780095669799,6.894333333333333,0.1736788223512966,-2.010333333333333,2.1224036687994428,-5.110333333333333,3.4415556559982194,3.517,0.3330045044740386,0.9016666666666668,6.416882602427235,-1.7836666666666667,3.5842327398389373,0.1324878333333332,0.0292997635127544,0.0692344766666666,0.0081784311251567,0.0541286599999999,0.006462824472775,3633.304,21.261574941664136,888.752,0.0,1481.254,0.0,6003.310333333334,21.262122597081504,22.612666666666662,0.0895004655481368,2.9810000000000003,0.0,4.968,0.0,30.561666666666667,0.0895004655481368,23.001666666666665,0.1969500782770435,27.602,0.0363868107973201,39.703,0.0,90.30766666666666,0.231709588350013,-0.3926117666666666,0.0003217455723601,-0.3100031666666666,0.0010903107462248,0.0826086333333333,0.0012321109298002,-0.3513074666666667,0.000516360729852,1976.431025,1.2603798426986488,66.457147,0.022234617806473,-345.4236754402043,0.0016170636554259,-342.9637984174524,0.0,-2.459877022751963,0.0016170636554614,0.5437558487473576,0.5588121351438072,0.5787098490492246,0.9787698283476014,-0.5054911395664349,1.178390527390082,1.6143818637817768,0.280477482286059,0.1258354964549783,0.0316138074995065,0.065728171628527,0.0068964055986869,0.0528089344510223,0.0061192843355911,-32.55418455947798,0.0009527921891925,298.4255687141924,2.1374314123782217,-1060.1021481938026,4.218150167871897,448.81384273367047,2.083586984350554,-0.3242912367796418,0.0011602851572406,-0.0032874676397765,0.0021371989263085,0.3210037691398651,0.0011424651883638,8.734961963572527,2.2478965650866667,[H][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3",[H]C([H])([H])C(=O)C(=O)C([H])([H])C([H])([H])[H]
42917,[H]C([H])([H])C(=O)C(=O)C([H])([H])[H],86.036779432,0.0,12.0,0.0,6.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-19.719916385511667,1.2481990423400726e-05,-17.069295969827998,0.0,-2.65062041568367,1.2481990425359366e-05,-19.620691126095,4.139403442859359e-06,-19.659887329361,0.0003605607932097,-0.0446666666666666,0.3340603737849392,0.5549999999999999,1.5374732517998484,-0.5143333333333333,0.5236280486503117,1.5473333333333334,0.1540432839604938,7.896999999999999,0.3366734322752553,1.3666666666666665,1.0641467630610606,0.789,2.621493658203277,-0.6489999999999999,0.7956280538040372,0.8263333333333334,5.658717198564824,-8.685666666666666,2.928162620711721,0.1739968666666666,0.0001700230082469,0.1123623999999999,0.0006499298192882,0.0734146033333333,0.0003804624520676,2813.196,14.629036776220106,888.752,0.0,1481.254,0.0,5183.202,14.629036776220016,17.85233333333333,0.0196299091524489,2.9810000000000003,0.0,4.968,0.0,25.80133333333333,0.0196299091524487,17.637333333333334,0.1646643049763171,25.604333333333333,0.7938566201357352,39.254,0.0,82.49533333333333,0.760019955878357,-0.3958057333333333,8.01764512393637e-05,-0.3136145666666667,0.0010372079701454,0.0821912333333332,0.0009570528320491,-0.3547101666666667,0.0005587057752818,1338.941906,0.0612625020628309,54.781249,0.001410038651953,-306.1492887864693,0.0002974260197386,-304.1607134148322,0.0,-1.9885753716371064,0.0002974260197542,-0.0348219724267265,0.2710919462230448,0.4553869067287697,1.2566615765503468,-0.4185707443488304,0.428474138568904,1.2637826237950174,0.1274612776911721,0.1690954124494614,0.0009171231251435,0.1104583267822584,0.0006676734208419,0.0733147168089662,0.0003936974638805,-28.36648348263728,0.0006546285680508,227.28690338363376,0.0134255395693806,-866.1301428683493,0.0309178117058147,361.0645796118032,0.0165676804523872,-0.3272791831502843,0.0002370978987628,-0.0074881008771672,0.0013991804104716,0.319791082273117,0.0011699737695171,8.701963056166695,2.236538526726665,[H][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H],InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,[H]C([H])([H])C(=O)C(=O)C([H])([H])[H]
42920,[H]C([H])([H])C(=O)C([H])([H])Br,135.95237688,0.0,10.0,0.0,5.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-17.103494120372332,0.0015708952212565,-15.163249255385002,0.0,-1.940244864987334,0.0015708952212583,-17.02345419418933,0.0014872369761256,-17.062296784296,0.0011339134808929,1.5856666666666668,1.6298028510630769,-0.0473333333333333,3.5096253836176494,-0.4423333333333334,2.4771219859613964,3.7223333333333337,2.096853436302436,1.1530000000000002,6.653835660729833,3.105,5.507004630468364,-0.6689999999999999,5.734961813299195,-2.9576666666666664,5.382351004285519,0.0570000000000003,5.698515947156769,-0.4836666666666667,6.307773722426426,0.2807444333333334,0.046038376041769,0.0523510333333333,0.0018162649687293,0.0464160333333333,0.0020816655626284,2191.583333333333,81.04890383178146,888.752,0.0,1481.254,0.0,4561.589333333333,81.04890383178095,13.982666666666669,0.1079089122053104,2.9810000000000003,0.0,4.968,0.0,21.93166666666667,0.1079089122053079,13.842333333333334,0.937297355876635,27.27133333333333,0.082657929645821,40.637,0.0,81.75099999999999,0.8961590260662464,-0.4139274333333333,0.0044005791054511,-0.2827489666666666,0.0064875511360862,0.1311784666666666,0.0036720080914035,-0.3483382,0.0052302283019003,1552.5160703333331,2.6402841599616327,60.50905933333333,0.0577448920020991,-2766.246394873267,0.0010058057253605,-2764.740613261469,0.0,-1.5057816117963132,0.0010058057257538,0.6722914788169612,0.8886987080660259,0.29288932986161,2.577331947711607,-1.0037105299131592,1.4543846335360564,2.644040341212175,1.1743203419790094,0.2278969548048755,0.0316434944619733,0.0299708265845135,0.0058656287991317,0.0276299981430695,0.0053117773665883,-86.85708621477458,0.0012672330899147,311.01036132114,0.5996881912413475,-4461.323934563992,0.9311163532071888,1470.9278633368515,0.3351603141757147,-0.3462585185800433,0.0045966652770315,0.034433752749887,0.0125574486483827,0.3806922713299305,0.0166671359059942,10.359169672067273,3.569549727853333,[H][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Br],"InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3",[H]C([H])([H])C(=O)C([H])([H])Br
42922,[H]C([H])([H])C(=O)C([H])([H])C(=O)C([H])([H])[H],100.052429496,0.0,15.0,0.0,7.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-22.898792151617,5.904152947959872e-07,-19.649557869065,0.0,-3.2492342825520013,5.904152942449551e-07,-22.769921997740667,1.056565113472681e-05,-22.811745907036,0.0003741796557505,0.0763333333333333,0.2917007599121629,-1.171,0.5722123731622727,0.8073333333333332,1.2404274800782724,1.8246666666666669,0.0254820198048219,7.971,1.4638712375069056,0.5639999999999997,4.39689902090098,-4.4976666666666665,6.742019306805146,4.471666666666667,3.782032037586849,-2.5660000000000003,6.888389434403372,-3.4729999999999994,5.475793915040996,0.1365493333333332,7.623682399820721e-05,0.0688991966666666,6.124952598456566e-05,0.05376503,5.328680136769306e-05,3447.423666666667,4.75748004024522,888.752,0.0,1481.254,0.0,5817.43,4.757570703625537,22.223,0.0072111025509284,2.9810000000000003,0.0,4.968,0.0,30.172,0.0072111025509266,21.68233333333333,0.0571430952375979,26.64033333333333,0.7938572499721408,39.703,0.0,88.02566666666667,0.7998608212266295,-0.4077046333333333,3.494013928609313e-05,-0.2771902333333333,4.427474825826691e-05,0.1305144,7.126647178021994e-05,-0.3424474333333333,1.8004536465396617e-05,1965.2673966666669,0.0374209789066976,66.20375966666667,0.0008047436444824,-345.4312205555778,3.498548769750888e-05,-342.9637984174524,0.0,-2.4674221381254333,3.49854876778646e-05,0.0734396425588624,0.2571733304813404,-1.039622682703188,0.5083738177285282,0.7182961859435744,1.1014086630402764,1.6207822423886424,0.0227521200381022,0.1342911291228043,0.0019775674707003,0.0686366882213828,0.0003007510215382,0.0535321937290697,0.0002680333533634,-32.5663711127724,0.0003026025941539,299.78199226505114,0.0580237686835214,-1062.8734506647686,0.1166155421270282,450.2338514958985,0.0589168797482155,-0.3375252441569588,1.4047521754465192e-05,0.025612904232434,0.0001087428373662,0.3631381483893929,0.0001203253240247,9.881497411083126,3.55147954416,[H][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",[H]C([H])([H])C(=O)C([H])([H])C(=O)C([H])([H])[H]
42947,[H]C([H])([H])C(=O)OC([H])([H])C([H])([H])[H],88.052429496,0.0,14.0,0.0,6.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-20.787535466656333,0.0004682738478983,-17.856261497699997,0.0,-2.9312739689563365,0.0004682738478972,-20.663862779193668,0.0004321526422536,-20.70443955262,0.0002588591471798,-0.604,0.3966598038622013,-0.4329999999999999,1.6169870129348598,-1.647,0.5120468728544291,2.295333333333333,0.1795280850823438,5.573333333333333,0.556816247368315,-0.4096666666666667,1.5740248833272408,-1.8593333333333333,3.1990655406436006,-3.677,1.884179131611429,-0.8126666666666669,4.44297674238042,-3.7146666666666666,2.6775877825635024,0.2598925666666666,0.0203633858904489,0.0751563333333333,0.0045670316535615,0.0651533566666666,0.0062237296338315,3014.785,56.18900096104236,888.752,0.0,1481.254,0.0,5384.791333333334,56.18957662532593,18.782,0.084017855245182,2.9810000000000003,0.0,4.968,0.0,26.731000000000005,0.0840178552451799,19.43,0.3501542517234383,26.64833333333333,0.0828512723700323,39.323,0.0,85.401,0.425187017675755,-0.4167214666666667,0.0001718529991979,-0.2261328666666666,0.0003180017976888,0.1905885999999999,0.0001617906981257,-0.3214271999999999,0.0002424136134791,1539.4350676666666,0.1738780220078976,57.991384,0.0036567224395617,-307.3846622397761,0.0002428851681319,-305.16569891349064,0.0,-2.218963326285424,0.0002428851681318,-0.5396810529962134,0.3067283403658961,-0.3493910718614033,1.3509762170917214,-1.2647265232013236,0.4076427623145855,1.8424686649991069,0.1124716460529442,0.2425347682290354,0.0142336025629896,0.0731022342027123,0.0049044346629264,0.0631734320464592,0.0068678546297979,-28.834518812019866,0.0001599624400662,246.76713765788176,2.03476942484911,-906.5086243697428,4.078065465367732,381.196506805813,2.043367857237224,-0.356308463236862,0.0009611701453851,0.0924967222617532,0.0009996459547787,0.4488051854986152,0.0002690256753406,12.21261742467702,5.186182630039999,[H][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][O][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",[H]C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]
43087,[H]C([H])([H])C([H])(N=C=S)C([H])([H])[H],101.029920224,0.0,13.0,0.0,6.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-18.29885021368933,1.33208096917887e-06,-15.679845864692991,0.0,-2.619004348996336,1.3320809692522329e-06,-18.187148158908663,8.255188836927472e-06,-18.227773718853,7.590903702821825e-06,-3.679,0.1587576769797291,0.5016666666666666,0.1496874521572644,1.175,0.4926712900098807,3.919666666666666,0.0060277137733415,-8.264000000000001,1.1779121359422358,1.822,0.5652937289586716,5.101666666666667,0.1665723066218789,4.316,1.5085923902764458,-0.3276666666666666,0.2359032287471567,3.1623333333333328,1.3144521038567103,0.2327167666666666,0.0002235559065051,0.04474235,3.010641792043778e-05,0.0408067499999999,3.099373646400305e-05,2970.2630000000004,3.0551124365562217,888.752,0.0,1481.254,0.0,5340.269333333334,3.0555949229794863,19.09266666666667,0.0045092497528243,2.9810000000000003,0.0,4.968,0.0,27.041666666666668,0.0045092497528227,18.037000000000003,0.0332866339541861,27.732333333333333,0.0005773502691913,39.735,0.0,85.50366666666667,0.0330807093837692,-0.3847103999999999,5.017658816615656e-05,-0.2409099333333333,0.0001528801273329,0.1438004333333333,0.0001046582215276,-0.3128101666666666,0.000101010164505,2193.973676666667,0.0273357115572092,72.91321166666667,0.0003498375813615,-609.2279898126621,2.7839239959101043e-05,-607.2041924637208,0.0,-2.023797348941381,2.783924003801474e-05,-3.2798293082381584,0.1216126467245649,0.4869353499865054,0.1399241514705604,0.9293144723827672,0.4351032204015689,3.465127481985533,0.0061716311971214,0.2299967870865099,0.0002349355566891,0.0299627047118491,2.2161142343216444e-05,0.0281881346854657,2.2915020713035447e-05,-40.09248710427058,0.0001380046851382,264.83738056804947,0.0246934646957564,-1358.77502332702,0.0489828007575841,524.8082936171642,0.0244369061403569,-0.3174643716767412,3.9190985083371736e-05,0.0605738004659281,0.0002069372397432,0.3780381721426695,0.0001678126634689,10.286947917443037,3.913011111606667,[H][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][Ring2][N][=C][=S][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3",[H]C([H])([H])C([H])(N=C=S)C([H])([H])[H]
43207,[H]C([H])([H])C([H])([H])C([H])([H])O[N+](=O)[O-],105.042593084,0.0,14.0,0.0,7.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-25.002524481423663,0.0004520066716163,-22.042913474054,0.0,-2.959611007369673,0.0004520066716154,-24.884449902325667,0.0004149404144088,-24.925427953105,0.0005124804942491,-3.243,0.629288487102696,0.0376666666666666,1.6464635839681765,1.156,1.194558914411508,3.857333333333333,0.0532666249478352,-6.3196666666666665,3.7457358867562105,1.807,3.708426485721404,4.423,4.4218671395689855,3.731666666666666,2.5929476148455706,0.9923333333333334,1.715065693591162,1.8963333333333332,0.9141998322759272,0.2239778666666666,0.0495653649740757,0.0507040066666666,0.0078298061443201,0.0467079099999999,0.0068060199098812,2983.315333333333,24.97282117289391,888.752,0.0,1481.254,0.0,5353.321666666667,24.973053804718138,19.638666666666666,0.0516752681012233,2.9810000000000003,0.0,4.968,0.0,27.587666666666667,0.0516752681012241,18.853666666666665,0.160531409180052,27.544,0.0493659801887905,39.848,0.0,86.24566666666665,0.2086368455794207,-0.4551379333333332,0.0009834248641016,-0.3063305999999999,0.0002469764968574,0.1488073,0.0012252103370442,-0.3807342666666666,0.0003725463237415,1693.2408226666666,0.9802986219109956,59.401122,0.0213515967552761,-398.3995842598741,0.0006289396700922,-396.36420276397047,0.0,-2.035381495903607,0.0006289396701139,-2.7865523082980466,0.5291294808697217,0.0675610152279205,1.3214359808918448,0.9931215299429096,0.9459207134122132,3.2712763174410906,0.0515449701796557,0.2238711307858956,0.0498070084927823,0.0378044463844571,0.0065393295902942,0.035524234176225,0.0058533392532915,-35.714627949620095,0.0003710865185684,327.4391683391099,3.932388895335389,-1191.65880247705,7.884546486653237,501.5409792802083,3.95326518202499,-0.4015062182795556,7.529678542187865e-05,0.0189168384456305,0.0005086976994898,0.4204230567251862,0.0005813013059504,11.440299965771734,4.04925496322,[H][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][O][N+1][=Branch1][C][=O][O-1],"InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3",[H]C([H])([H])C([H])([H])C([H])([H])O[N+](=O)[O-]
43348,[H]C([H])([H])C([H])([H])n1sc(Cl)c(Cl)c1=O,196.94689014,0.0,15.0,0.0,10.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-32.59700166300333,8.34701392757661e-06,-29.418833928483995,0.0,-3.178167734519338,8.347013926028931e-06,-32.49088552737499,1.2493474720690652e-05,-32.54033956004934,2.4976245482211865e-05,-1.7,0.034117444218464,-2.9000000000000004,0.2868379333351851,-0.227,1.7601258477733914,3.670666666666667,0.0180092568789867,4.7283333333333335,0.0725695069111908,-2.162333333333333,0.2750805942507276,-6.280333333333334,3.0408364529078726,-0.3,1.474044436236574,-0.6726666666666666,5.988609632738916,1.5520000000000005,2.993573616933447,0.0415522333333333,2.081325138783823e-05,0.02230577,1.3240245466002585e-05,0.0151014466666666,4.2093531965532685e-05,5042.848666666667,2.9402554877652887,888.752,0.0,1481.254,0.0,7412.855,2.940572053189688,31.040000000000003,0.0081853527718739,2.9810000000000003,0.0,4.968,0.0,38.989,0.0081853527718739,31.225,0.0391279950930279,31.12333333333333,0.0030550504633036,41.736,0.0,104.085,0.0376430604494357,-0.3953063333333332,2.144815454376412e-05,-0.2887704666666666,6.239954593850057e-05,0.1065358333333332,4.3151168388910936e-05,-0.3420383666666666,4.137152805174274e-05,5322.107697,0.1611935778715089,113.47674033333334,0.0020070725779978,-1641.3214714994122,9.917623784262677e-05,-1638.9512850078547,0.0,-2.370186491557888,9.917623779628656e-05,-1.566019794230612,0.0367205190614567,-3.122363737512209,0.3263372716463574,-0.2550905565703369,1.9020172409152207,3.840606394189179,0.0097226257392582,0.0417086988815822,3.518613812703422e-05,0.0140354980920002,1.8556193647077025e-05,0.0108252513393561,3.095121091135303e-05,-90.90427310908676,0.000446512484091,808.4460312425587,0.1445108240981145,-3866.288235673586,0.289786487316521,1507.4326762806347,0.1451268383197284,-0.3075518153817242,4.548044213616203e-05,0.0142989526563211,3.444722906388127e-05,0.3218507680380454,5.078874113433066e-05,8.75800998939047,2.898989175166665,[H][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][N][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][#Branch1][=O],"InChI=1S/C5H5Cl2NOS/c1-2-8-5(9)3(6)4(7)10-8/h2H2,1H3",[H]C([H])([H])C([H])([H])n1sc(Cl)c(Cl)c1=O
43467,[H]C([H])([H])N(C([H])([H])[H])C([H])([H])[H],59.073499288,0.0,13.0,0.0,4.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-13.924692424952,2.3840088389837805e-06,-11.527058150797997,0.0,-2.3976342741540058,2.3840088391522723e-06,-13.800500080032998,1.3503765712427593e-05,-13.833455307724334,1.0256793184988224e-05,0.0076666666666666,0.1781188741636701,0.4666666666666666,0.0890299575049507,-0.7896666666666666,0.0466940395910798,0.9330000000000002,0.001,0.8879999999999999,0.0681689078686171,-0.0113333333333333,0.2496484194488988,0.2226666666666666,0.2924676620300667,0.0183333333333333,0.4849508566167642,1.2143333333333333,0.1549913976107491,-1.1106666666666667,0.2334359298251521,0.2936011,5.844561574661438e-05,0.2932885,6.798095321480992e-05,0.1664150999999999,5.245950819487693e-06,1723.9246666666666,6.104326525779244,888.752,0.0,1481.254,0.0,4093.931000000001,6.103761381312337,13.151666666666666,0.0120968315410826,2.9810000000000003,0.0,4.968,0.0,21.100666666666665,0.012096831541083,9.173666666666668,0.0493389636426759,22.053,0.0,38.134,0.0,69.36,0.0497292670366238,-0.3464335999999999,4.639967672301369e-05,0.0539548,5.849367487173148e-05,0.4003884,1.2414507642267942e-05,-0.1462393999999999,5.242795056077349e-05,1106.6028323333333,0.0086612309362328,49.842902333333335,0.0002691362727954,-174.29210875992803,6.904228334309421e-06,-172.4391499081139,0.0,-1.8529588518140747,6.904228320918756e-06,0.0037798017150795,0.1098260618380273,0.2905306495704953,0.0567039784611912,-0.492734407074365,0.0299932743635121,0.5813721152428468,0.0008418432082978,0.2890846144262886,5.380227202839346e-05,0.2887680715924775,6.698086365342686e-05,0.1665221458178521,5.284078215881409e-06,-18.013031942497403,0.0003936045868497,139.20377540580694,0.0063022148771969,-509.1387472310464,0.0121592289023002,213.66150105391887,0.0062537361804471,-0.2890906704424764,4.8713895054419225e-05,0.1325545498620835,2.6251769569373054e-05,0.42164522030456,2.4127798849432904e-05,11.473556747795504,10.895128907760002,[H][C][Branch1][C][H][Branch1][C][H][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][Branch1][C][H][H],InChI=1S/C3H9N/c1-4(2)3/h1-3H3,[H]C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
43539,[H]C([H])([H])N1C(=S)SC([H])([H])C1([H])[H],133.001991224,0.0,14.0,0.0,7.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-21.557485216855337,3.63121726107037e-06,-18.826302735095,0.0,-2.731182481760335,3.631217261691717e-06,-21.442922512862,1.1042987735675167e-05,-21.484760525085004,6.674909588478397e-05,-0.5776666666666667,0.0809835374217089,-6.585999999999999,0.1970076140660559,-1.88,0.6268516570928084,6.895333333333333,0.0055075705472862,5.997666666666667,0.1747006964305905,-1.436,0.3585261496739114,-10.974666666666666,1.0161822343129856,-0.1226666666666667,0.6578459799476875,-4.953333333333333,1.44898458698957,4.976999999999999,1.096891972803156,0.0849818766666666,3.502819197921822e-05,0.0608563033333333,5.6642416379742e-06,0.03642664,3.866665229884775e-06,3142.267,12.485087544747389,888.752,0.0,1481.254,0.0,5512.2733333333335,12.48565241921035,21.108,0.0156204993518126,2.9810000000000003,0.0,4.968,0.0,29.057,0.0156204993518126,18.96033333333333,0.1595692117337598,28.540333333333333,0.0005773502691913,40.555,0.0,88.05533333333334,0.1595692117337549,-0.3505423333333333,3.833931837335335e-05,-0.2623017333333333,9.946769994986805e-05,0.0882406333333333,0.0001362935190437,-0.3064220333333333,3.2161208517902786e-05,3377.7062396666665,0.1146292054287279,92.23954566666669,0.0014378182546193,-1007.3022341878462,2.3555073665057938e-05,-1005.1761210140236,0.0,-2.126113173822318,2.3555073749563145e-05,-0.7139318737960516,0.0648510079158645,-5.358599094557573,0.1549950964979075,-1.491979039380541,0.4909863591113576,5.62403770269457,0.0048230543851455,0.0677811799604789,6.363550817070114e-07,0.0450339050849711,2.066183940676161e-05,0.0276162269603218,5.894775137309426e-06,-58.91800622032925,0.0003669017102832,447.7120607890256,0.0127214822588533,-2274.0362211209926,0.0252447146669411,877.9467381028077,0.0122571130948946,-0.2851586234038792,1.833715839080517e-05,0.0459588599248879,0.0001611785536708,0.3311174833287671,0.0001795127825648,9.010170285852414,2.4011511698866665,[H][C][Branch1][C][H][Branch1][C][H][N][C][=Branch1][C][=S][S][C][Branch1][C][H][Branch1][C][H][C][Ring1][Branch2][Branch1][C][H][H],"InChI=1S/C4H7NS2/c1-5-2-3-7-4(5)6/h2-3H2,1H3",[H]C([H])([H])N1C(=S)SC([H])([H])C1([H])[H]
43688,[H]C([H])([H])OC(=O)[C@]1([H])SC1([H])[H],118.008850432,0.0,13.0,0.0,7.0,0.0,3.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-22.98077659667533,0.0056144892220735,-20.21575284023,0.0,-2.7650237564453364,0.005614489222072,-22.877536028325,0.0055571631556039,-22.919205116392003,0.0061399940035957,0.8250000000000001,0.581993127107185,0.3903333333333333,1.933611732828836,1.2446666666666666,3.0315019929621245,3.312666666666667,0.6196178930061117,5.650333333333333,1.7929769472397947,-7.074666666666666,0.7370653521454749,-3.6183333333333327,3.9537836730571554,-2.943,2.407130864743336,1.522333333333333,2.693856776692728,-2.032,2.242366606957926,0.1490105333333333,0.0355449782806704,0.05029375,0.0089089790155999,0.0427022066666666,0.0023645740582467,3100.4543333333336,106.94525542693972,888.752,0.0,1481.254,0.0,5470.460666666667,106.9455783112765,20.101333333333333,0.0458293937700811,2.9810000000000003,0.0,4.968,0.0,28.050333333333334,0.0458293937700827,19.459333333333333,1.236753950199203,28.044,0.0129999999999997,40.197,0.0,87.70033333333333,1.2302362916664955,-0.3770947333333334,0.0033303397939749,-0.2739849333333333,0.000970651885762,0.1031097999999999,0.0024413400643908,-0.3255398666666666,0.0021276104585504,2276.592045,1.2566493860095618,72.89444966666666,0.0401507775433169,-704.2048221599638,0.0064855124088085,-702.1326419651353,0.0,-2.07218019482832,0.0064855124087825,0.5661740756797283,0.4788237315543061,-0.1904297696694764,1.81394013925997,0.9923411961778118,2.56932352697844,2.74420800377014,0.9150926047338116,0.1357998394080528,0.0349851191740736,0.0461206530039785,0.0090578490720923,0.0401078686851249,0.003261575357972,-47.1789681086398,0.0020013737443569,367.6968584078393,2.683261631485273,-1696.140963588786,5.22959415423532,671.423129602313,2.5524639465980985,-0.3165244077737418,0.00318582263087,0.043730637730429,0.0023490928591712,0.3602550455041709,0.001317517994338,9.803044145232198,2.80576201172,[H][C][Branch1][C][H][Branch1][C][H][O][C][=Branch1][C][=O][C@][Branch1][C][H][S][C][Ring1][Ring2][Branch1][C][H][H],"InChI=1S/C4H6O2S/c1-6-4(5)3-2-7-3/h3H,2H2,1H3/t3-/m1/s1",[H]C([H])([H])OC(=O)[C@]1([H])SC1([H])[H]
43802,[H]C([H])([H])Sc1n/c(=N\C(=O)C([H])([H])[H])ss1,205.964225812,,17.0,,11.0,,6.0,,3.0,,0.0,,1.0,,5.0,,0.0,,0.0,,0.0,,-33.431832438368,,-29.746004324581,,-3.685828113787004,,-33.310330470716,,-33.365159160387,,2.051,,0.892,,2.511,,3.363,,4.773,,5.166,,-2.17,,-4.72,,4.297,,-2.603,,0.03311155,,0.01801707,,0.01221546,,6398.941,,888.752,,1481.254,,8768.947,,37.477,,2.9810000000000003,,4.968,,45.426,,41.767,,31.772,,41.858,,115.397,,-0.3936560999999999,,-0.3121251,,0.0815309999999999,,-0.3528906,,6895.388225,,132.381206,,-1572.6417605563254,,-1569.9427524227294,,-2.6990081335961804,,2.4740187005951886,,0.3832551097491875,,2.1797931972696407,,3.319510715889704,,0.0280703661846226,,0.0148333588344674,,0.010080465436523,,-92.10450237545965,,887.1745858610827,,-3927.093698573925,,1559.3892044781046,,-0.3116586936588745,,-0.0136276518246968,,0.2980310418341777,,8.109841891766544,2.218572653399997,[H][C][Branch1][C][H][Branch1][C][H][S][C][=N][/C][=Branch1][=C][=N][\C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H][S][S][Ring1][N],InChI=1S/C5H6N2OS3/c1-3(8)6-4-7-5(9-2)11-10-4/h1-2H3/b6-4+,[H]C([H])([H])Sc1n/c(=N\C(=O)C([H])([H])[H])ss1
43804,[H]C([H])([H])Sc1nc2nnnc(Cl)c2s1,217.948765776,0.0,15.0,0.0,12.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.92748709638467,0.0022662830476208,-31.345665669513995,0.0,-3.5818214268706683,0.0022662830476211,-34.833504927807006,0.0022013263571025,-34.88390846744134,0.0024971606940199,5.325333333333333,0.6530500236071759,-3.93,0.9913026782976028,-0.6246666666666666,1.170766558000925,6.72,1.1596081234624045,-1.1163333333333332,3.4152312269205627,5.771999999999999,4.245191161773518,-6.383666666666667,4.128624750850255,-1.6116666666666666,0.4509615652506689,-1.7853333333333332,4.579120257574956,7.5,2.313623132664436,0.0444071966666666,0.0019638293166498,0.01391471,0.0003801421232907,0.0106098466666666,0.0001146242837854,5216.89,47.27231540764606,888.752,0.0,1481.254,0.0,7586.896333333334,47.27205375624556,33.370666666666665,0.0240901086202042,2.9810000000000003,0.0,4.968,0.0,41.31966666666667,0.0240901086202058,32.174,0.6284274023306092,31.878,0.0051961524227068,42.031000000000006,0.0,106.08333333333331,0.6229264269023659,-0.3882430333333333,0.000144334484214,-0.3184392333333333,0.0006247666471038,0.0698038,0.0007688794248775,-0.3533411333333333,0.0002403529973462,6822.357931666666,0.4722478385566896,131.15126266666667,0.0009334700494885,-1666.994182912582,0.0024662045440501,-1664.5201490211286,0.0,-2.4740338914533218,0.0024662045440666,5.662667999074585,1.0701589171067474,-4.440866354024696,0.5680846117995966,-0.6168166301241476,1.245061940670421,7.292697708456186,1.2224271207822108,0.0417291957533514,0.0015905342317306,0.0126516523686521,0.0006124345918864,0.0098073426538731,0.0004549795239652,-96.95401379448742,0.0016307187943568,959.4729999928896,1.8640070212060684,-4197.661328038838,3.585985581832811,1668.1548253190076,1.7227617786812883,-0.3287466239601981,0.000590972858978,-0.0238637438801895,0.0005025435249146,0.3048828800800084,0.0010934523542326,8.296290003009142,1.8994591233200004,[H][C][Branch1][C][H][Branch1][C][H][S][C][=N][C][=N][N][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2],InChI=1S/C5H3ClN4S2/c1-11-5-7-4-2(12-5)3(6)8-10-9-4/h1H3,[H]C([H])([H])Sc1nc2nnnc(Cl)c2s1
43815,[H]C([H])([H])[N+](=O)[O-],61.016378336,0.0,7.0,0.0,4.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-14.622849911440332,3.782715241345731e-06,-13.114782725204,0.0,-1.5080671862363353,3.78271524183519e-06,-14.569029358242332,4.61303323816276e-06,-14.601301726917,9.281689925707496e-05,-4.072666666666667,0.0040414518843271,-0.2863333333333333,0.0739075999700526,0.0923333333333332,0.0306648550189518,4.084,0.002,-2.7063333333333333,0.0133166562369585,-0.3219999999999999,0.1414178206592083,1.602,1.974833663881594,-0.1033333333333333,0.3204408421742355,1.0706666666666669,4.286526138183848,1.104,1.9887103861548063,0.4213657999999999,6.767385019341712e-05,0.3609208333333333,7.39297188776983e-05,0.2017117666666666,7.700865752194709e-06,968.7693333333332,9.973515445084214,888.752,0.0,1481.254,0.0,3338.7756666666664,9.973430720335465,6.712,0.0009999999999998,2.9810000000000003,0.0,4.968,0.0,14.661,0.0010000000000001,6.214,0.2048609284368307,23.48,0.0,38.229,0.0,67.923,0.2048609284368339,-0.4530229999999999,3.603498300269213e-05,-0.3130900666666666,3.796081312790504e-05,0.1399329666666666,1.813321078388884e-05,-0.3830565333333333,3.588319012203838e-05,465.4767776666667,0.0051892967089154,30.85278466666667,0.0001962455944292,-244.74577256383031,3.131878316639042e-06,-243.78135330722503,0.0,-0.9644192566052348,3.1318783316911457e-06,-3.5996331804026647,0.0031961903520538,-0.2540718434076619,0.0618611319610823,0.0762238038368571,0.0203768947719353,3.609785917810554,0.0017548490919896,0.4214699601323891,6.762419799248778e-05,0.2097631527540585,2.7243433880687665e-05,0.1438134018581685,4.975360956826025e-06,-21.29507551925198,4.110321137803028e-05,126.47751840919264,0.0020710098429169,-584.1146875338046,0.0038225621239765,234.1877196217346,0.001799540697515,-0.3833213856479641,5.687118133345397e-05,0.0099073160562991,5.1481109770186177e-05,0.3932287017042633,9.80130789725691e-05,10.70030349355539,3.807771929153333,[H][C][Branch1][C][H][Branch1][C][H][N+1][=Branch1][C][=O][O-1],InChI=1S/CH3NO2/c1-2(3)4/h1H3,[H]C([H])([H])[N+](=O)[O-]
43907,[H]C([H])([H])c1nnc(/N=c2/ssnc2Cl)o1,233.943680396,,16.0,,13.0,,8.0,,2.0,,0.0,,2.0,,7.0,,0.0,,0.0,,1.0,,-39.043596482662,,-35.113272619890004,,-3.930323862771999,,-38.94331163745,,-38.996335266767,,-0.585,,-1.034,,-2.445,,2.718,,13.201,,3.04,,-5.691,,-5.776,,-5.507000000000001,,-7.51,,0.04690199,,0.0105218999999999,,0.008944213,,5931.597,,888.752,,1481.254,,8301.603000000001,,36.611,,2.9810000000000003,,4.968,,44.56,,37.086,,32.27,,42.242,,111.598,,-0.3900182,,-0.3339309,,0.0560872,,-0.3619745,,7476.177245999999,,136.184305,,-1742.1399724326136,,-1739.4968284726338,,-2.643143959979625,,-1.1724401344037363,,-1.3065263240653933,,-2.3990692051994564,,2.972736105942274,,0.0447379522554653,,0.0079222908933337,,0.0070167134940307,,-103.0383668308844,,1083.9744507964724,,-4549.919264666487,,1826.8505481549944,,-0.3003746868560814,,-0.0463199242233093,,0.254054762632772,,6.913185767905412,1.52621123408,[H][C][Branch1][C][H][Branch1][C][H][C][=N][N][=C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][O][Ring1][N],InChI=1S/C5H3ClN4OS2/c1-2-8-9-5(11-2)7-4-3(6)10-13-12-4/h1H3/b7-4+,[H]C([H])([H])c1nnc(/N=c2/ssnc2Cl)o1
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60740,[H]C1=Nc2nc([H])nc(SC([H])([H])[H])c2C1([H])[H],165.036068224,0.0,18.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.552559503862668,0.0058671491978175,-26.271383301345995,0.0,-4.281176202516672,0.0058671491978175,-30.412411017195662,0.0058699127874282,-30.458538194659337,0.0063295955976204,2.935666666666666,0.2218024646692039,-4.171666666666666,1.4478101855330807,1.2133333333333334,0.7680757341130714,5.302333333333333,1.3487350864173937,-9.021,2.417507600815351,1.7393333333333334,9.267770461838884,4.172000000000001,0.481629525673001,-0.5606666666666666,1.723689743931121,1.606666666666667,0.5699906431980558,4.8486666666666665,2.29213793942104,0.0572431933333333,0.006589391731293,0.02885817,0.0023485946971753,0.01925537,0.0004243109901946,4334.564333333333,69.76545795974793,888.752,0.0,1481.254,0.0,6704.5706666666665,69.76511026532805,30.297,0.0165227116418575,2.9810000000000003,0.0,4.968,0.0,38.246,0.0165227116418598,25.572666666666667,0.9759018051696248,30.31433333333333,0.0064291005073304,41.196000000000005,0.0,97.083,0.9696334358921472,-0.3752756333333333,0.0015391178815585,-0.2961508666666666,0.0014753642951262,0.0791247666666666,0.0030134909827861,-0.3357132333333333,5.012687236730982e-05,5249.477761000001,5.224666319513072,114.24500666666668,0.0600717434434375,-832.7918971042482,0.0042616297131031,-829.6433242801372,0.0,-3.148572824110753,0.0042616297131521,2.7171012503609604,0.4011147381826403,-3.9257462230165614,1.0048592875409614,1.0582781185608974,0.6711103739539112,4.913385982845056,1.13141257419468,0.0514131500214333,0.0110313134125639,0.0286800543084493,0.0023788566892947,0.0184571744500379,0.0002105649079713,-61.05144045914101,0.004321684800001,666.2655410142355,1.195099192614095,-2459.68559621288,2.2496630867703677,1021.6892163861088,1.0553342203357945,-0.3132304874080425,0.0015844887076687,-0.0002924803016612,0.000195282485981,0.3129380071063812,0.0013906272314363,8.515481286574582,2.1530956756733324,[H][C][=N][C][=N][C][Branch1][C][H][=N][C][Branch1][#Branch2][S][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][N][C][Ring1][#C][Branch1][C][H][H],"InChI=1S/C7H7N3S/c1-11-7-5-2-3-8-6(5)9-4-10-7/h3-4H,2H2,1H3",[H]C1=Nc2nc([H])nc(SC([H])([H])[H])c2C1([H])[H]
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61389,[H]N(C(=O)N([H])N([H])[H])c1nn([H])c(=S)s1,190.99355178,0.0,16.0,0.0,11.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-34.123277516561,0.005543483870849,-30.43694443135,0.0,-3.6863330852110088,0.0055434838708458,-34.009421250418335,0.005543972598247,-34.05990853698767,0.00553571240153,-6.535333333333334,5.020905728385401,0.9183333333333336,2.957323846543245,1.036333333333333,1.8516598859761837,7.673666666666667,4.003921869034576,-1.5516666666666667,3.905437406147144,1.8246666666666669,16.023481716946957,-0.6503333333333334,5.446117638587449,7.684666666666668,10.218304278760412,-0.1886666666666667,5.520787474023369,2.202666666666667,8.071219507195512,0.0822123766666666,0.0138212256281283,0.0141881833333333,0.0015777232205407,0.0124909133333333,0.0015556385238972,5440.937666666666,69.76272216831342,888.752,0.0,1481.254,0.0,7810.944,69.76236329855861,34.728,0.0830722577037598,2.9810000000000003,0.0,4.968,0.0,42.677,0.0830722577037623,33.525666666666666,0.6972849728291383,31.102666666666664,0.1097375657344987,41.632,0.0,106.25933333333334,0.8063090805226805,-0.3596098,0.0130139625060932,-0.2774731,0.0110311504604007,0.0821366999999999,0.0023267122017989,-0.3185414666666666,0.0120071130457464,5412.689782333334,2.81928994139504,116.51137566666668,0.0282443709495064,-1261.9156023983558,0.0090032766026392,-1259.4393820719713,0.0,-2.476220326384692,0.0090032766027631,-6.028282483145477,4.57606901856146,0.6352602674263493,2.501309763612604,0.6628752019349291,1.452941239864029,6.837769376954287,3.8665339284717097,0.0777707799285467,0.0127744560648657,0.0123654954088407,0.0020733097080825,0.0110622132468733,0.0020310057688553,-80.14267836735503,0.0086581566387549,792.2371667935416,13.226754161520576,-3307.8725728056525,25.849619412811133,1333.8695008304865,12.629522049222365,-0.2827584888793886,0.0120130265702201,0.0318294700964928,0.0141122619799425,0.3145879589758815,0.0021171964774239,8.560378786876301,2.23505459838,[H][N][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][H][N][Branch1][C][H][H][C][=N][N][Branch1][C][H][C][=Branch1][C][=S][S][Ring1][#Branch1],"InChI=1S/C3H5N5OS2/c4-6-1(9)5-2-7-8-3(10)11-2/h4H2,(H,8,10)(H2,5,6,7,9)",[H]N(C(=O)N([H])N([H])[H])c1nn([H])c(=S)s1
62138,[H]N(C(=S)N([H])N([H])[H])c1c(F)c(F)c(F)c(F)c1F,257.004609228,0.0,20.0,0.0,16.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-52.641250386545664,0.0027828372614626,-48.187634830728,0.0,-4.453615555817666,0.0027828372614591,-52.51310729712134,0.002675959641818,-52.57230613307234,0.0025189209972711,2.410666666666667,2.280075071863498,-0.9563333333333334,2.400465440978756,-0.3083333333333333,3.213983405889541,4.147333333333333,2.39442943795246,-4.764333333333334,9.518945862506694,-1.891,6.7369142045895165,-2.9920000000000004,5.501447173244509,5.768333333333334,18.08310709843121,2.427,0.3683259426106174,7.756333333333333,5.686605431479603,0.0263843399999999,0.0009737094625708,0.010137181,0.0005792863457332,0.0079732956666666,0.0005596332266353,8092.991333333332,71.52768838941493,888.752,0.0,1481.254,0.0,10462.997666666668,71.52780851063069,50.295,0.1047473150013931,2.9810000000000003,0.0,4.968,0.0,58.24400000000001,0.1047473150013869,49.084,0.6729999999999974,32.996,0.1026596317936124,42.514,0.0,124.59433333333334,0.6969894786389083,-0.3685946333333333,0.0020801037626361,-0.3032971666666667,0.0032985140917287,0.0652974333333333,0.0017727624949026,-0.3359459,0.0026110968346654,6830.2951336666665,3.4327291388968617,126.89843533333332,0.0286867290629875,-1329.622735040766,0.0007103915621297,-1326.208202635481,0.0,-3.4145324052848687,0.0007103915620656,1.1260722506710643,2.161040276556676,-0.8470389875696075,2.1408696378154133,0.1032680513569701,3.0748244026900164,3.584458474975648,1.5587547042748748,0.0254847182362476,0.001259179927968,0.0097417388509092,0.0005128295118319,0.007739096334309,0.0005160666601334,-97.57106593921374,0.0041872780099455,1276.6089921685937,12.483278703424675,-4371.413123931972,25.51363351445396,1862.7646110231915,13.0345258522323,-0.2964547980196089,0.005069037992376,0.0154173096286751,0.0055019598751722,0.311872107648284,0.0063861616783475,8.486476670060517,1.7768345774066667,[H][N][Branch1][=C][C][=Branch1][C][=S][N][Branch1][C][H][N][Branch1][C][H][H][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F],"InChI=1S/C7H4F5N3S/c8-1-2(9)4(11)6(5(12)3(1)10)14-7(16)15-13/h13H2,(H2,14,15,16)",[H]N(C(=S)N([H])N([H])[H])c1c(F)c(F)c(F)c(F)c1F
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62619,[H]N([H])C(=O)/N=N\C(=O)N([H])[H],116.033425368,0.0,12.0,0.0,8.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-26.098089979672665,8.24067063390193e-06,-23.119034344342,0.0,-2.979055635330669,8.240670633481855e-06,-26.010160348872333,8.283562861799741e-06,-26.052866716605667,0.0001063849097958,-1.0293333333333334,2.178269573155108,0.2236666666666667,2.5037015264071183,0.4120000000000001,1.4450083044744069,3.151666666666667,0.3576623174634605,16.547,3.12549724044031,-0.0439999999999995,8.709866876135363,-8.515333333333333,0.5430491076627719,3.7306666666666666,5.525138399473205,0.0216666666666666,2.952892536705888,-8.031666666666666,3.035545475418435,0.1457266,0.0013930729521457,0.0501977466666666,7.239184369342757e-05,0.04802926,0.0003101926712544,3614.458,23.58067774683333,888.752,0.0,1481.254,0.0,5984.464,23.58067774683334,23.808000000000003,0.0320000000000004,2.9810000000000003,0.0,4.968,0.0,31.757,0.032,21.818,0.2125629318578401,27.921000000000003,0.0017320508075674,40.144,0.0,89.883,0.214179830983222,-0.3800510666666666,0.000168136977888,-0.3407594666666666,2.24085549139782e-05,0.0392915666666666,0.0001549573274592,-0.3604052333333333,9.1552516805047e-05,1821.614624,0.0261102332238213,63.88295733333333,0.0009452641606077,-447.56652528664455,0.0001944368946191,-445.6491955173137,0.0,-1.91732976933082,0.0001944368945908,-0.833535301651278,1.8817703763010427,0.0503124436263407,2.2065421072070235,0.0515134180232565,1.7775717071877324,2.887025687928585,0.3423771605047162,0.1432537403435058,0.0008825894643866,0.0499399851114725,0.0001502261375957,0.047658893976382,0.0003671123562992,-39.79832519859518,6.920064941311512e-05,374.5530797331183,0.0660148438343407,-1352.9453453352933,0.1413624150476042,570.628148175005,0.0755993705543811,-0.3118042603346413,5.730942077859705e-05,-0.0194268801575069,0.0003687903383396,0.2923773801771343,0.0004162772586852,7.9559978429520735,1.0691785371933318,[H][N][Branch1][C][H][C][=Branch1][C][=O][/N][=N][\C][=Branch1][C][=O][N][Branch1][C][H][H],"InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5-",[H]N([H])C(=O)/N=N\C(=O)N([H])[H]
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63203,[H]N([H])C1=NC([H])([H])[C@]([H])(C([H])([H])I)S1,241.937467224,0.0,15.0,0.0,8.0,0.0,4.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-25.04227522463333,0.001425727757414,-22.065300289362,0.0,-2.976974935271334,0.0014257277574143,-24.92240660020867,0.0014307787098603,-24.967807423591,0.0018977935465995,-1.452,1.9409871199984816,0.411,1.2416243393232915,-0.948,2.8241163219669265,3.3230000000000004,1.2193654087270147,2.9746666666666663,7.651184047801578,-2.5996666666666663,8.154495958263352,-1.3296666666666666,2.251187760568481,-9.827,6.27236151700458,2.56,2.5580885442063965,-1.6450000000000002,9.791612788504253,0.07805643,0.0312240262349188,0.0187126266666666,0.0051812932589975,0.01731263,0.004577033864808,3767.9086666666662,113.1665925277125,888.752,0.0,1481.254,0.0,6137.914666666667,113.16659252771252,25.679,0.3114530462204526,2.9810000000000003,0.0,4.968,0.0,33.62799999999999,0.3114530462204503,22.58033333333333,0.755191587170656,30.639666666666667,0.2280730877007041,42.334,0.0,95.554,0.9832197109496916,-0.3783667666666666,0.003732912280423,-0.2427176666666667,0.0059613981617849,0.1356490666666666,0.0022307659588879,-0.3105422,0.0048468605292498,4932.260794333333,5.2695059176186,112.39580433333332,0.0573848455982333,-961.71196944349,0.0016743087016152,-959.4830380198432,0.0,-2.228931423647017,0.0016743087016317,-0.6010987348189879,0.924379221536006,0.8920795164954555,0.4303318577127201,-0.0173463885047114,1.308749483742705,1.5511104878424862,0.9379294860719662,0.0716738806529281,0.0339784858418203,0.0124944650276718,0.0035335163313801,0.0116384796825014,0.003076240274985,-60.478936361917626,0.0009711102054995,593.5815455310909,17.460124112076006,-2608.1995357601268,35.108701986639986,1113.393932818428,17.651555806064046,-0.3010345624770941,0.003670206306715,0.0412444507342273,0.002899957045328,0.3422790132113215,0.0007826545078097,9.313891140098557,3.691201012693333,[H][N][Branch1][C][H][C][=N][C][Branch1][C][H][Branch1][C][H][C@][Branch1][C][H][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][I][S][Ring1][N],"InChI=1S/C4H7IN2S/c5-1-3-2-7-4(6)8-3/h3H,1-2H2,(H2,6,7)/t3-/m0/s1",[H]N([H])C1=NC([H])([H])[C@]([H])(C([H])([H])I)S1
63290,[H]N([H])N([H])C(=O)C([H])([H])c1nnnn1[H],142.06030881200002,0.0,16.0,0.0,10.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.018167596578333,0.0004423235082211,-27.143337615760995,0.0,-3.874829980817339,0.0004423235082212,-30.893158973120663,0.0002578466211841,-30.93831919539,1.749591229377514e-05,-5.582333333333334,2.488588020009205,2.781333333333333,3.704121263313788,-0.4336666666666666,2.073215457528072,7.039333333333334,2.9188255058042327,-1.864,9.269430241390245,1.1716666666666666,3.7458676342515536,-1.7579999999999998,9.433001431145868,3.668333333333333,5.85169978154496,-4.681,8.21251410957692,3.621666666666666,8.728847594805016,0.1071243833333333,0.0206961067649409,0.0287480833333333,0.0048239140758965,0.0238113933333333,0.0030515598694165,4057.7843333333335,65.44256364426245,888.752,0.0,1481.254,0.0,6427.790666666668,65.442874908834,27.08833333333333,0.0665306946704547,2.9810000000000003,0.0,4.968,0.0,35.03733333333333,0.0665306946704562,24.79533333333333,0.4478842856512531,29.50533333333333,0.0782325592917261,40.747,0.0,95.048,0.5254065092859086,-0.3881365,0.0116774157260928,-0.2509419999999999,0.0154177720151129,0.1371945333333333,0.0037405368362486,-0.3195392666666666,0.0135475630496164,3105.722448,3.7381939432332,83.977898,0.0602683788814636,-521.0443602089173,0.0025136314846815,-518.5204343729606,0.0,-2.523925835956561,0.0025136314846981,-5.68201864743844,2.7821077462503623,2.909361315395895,3.8251946566524406,-0.3683529126278864,2.436301538421747,7.316945434392527,3.054402017863885,0.1043623262826655,0.0204590756843034,0.0268629904821365,0.005373039771778,0.0225126821119421,0.0036825325768847,-47.58907589337748,0.0006326781506131,530.2217746216528,6.677599923723652,-1759.4197765147044,13.002392088039986,755.7503515410259,6.327506067223206,-0.3452452109163966,0.0042118719138434,0.0571792551247319,0.0163971584399304,0.4024244660411286,0.0206088180399864,10.950533115231568,3.733255324346666,[H][N][Branch1][C][H][N][Branch1][C][H][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][C][=N][N][=N][N][Ring1][Branch1][H],"InChI=1S/C3H6N6O/c4-5-3(10)1-2-6-8-9-7-2/h1,4H2,(H,5,10)(H,6,7,8,9)",[H]N([H])N([H])C(=O)C([H])([H])c1nnnn1[H]
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63317,[H]N([H])S(=O)(=O)C(F)(F)F,148.975833964,0.0,10.0,0.0,8.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.62511043881033,3.1653040911225605e-07,-29.725776724384,0.0,-1.899333714426336,3.165304105956566e-07,-31.56819719014933,2.768766643286772e-06,-31.611815800985,2.6912919522897897e-05,3.139333333333333,0.0557703624995687,0.4963333333333333,1.201226595332177,-2.499,0.3275652606733505,4.17,0.0060827625302979,8.472333333333333,0.1960110541100511,0.3883333333333332,2.2878182474430377,-3.661,0.2161874186903576,-3.1176666666666666,0.6969521743515357,0.4073333333333333,0.0692916541391048,-4.8116666666666665,0.0514813882226709,0.08740196,7.272991131575848e-06,0.0514825499999999,4.17083924413459e-06,0.0509372766666666,3.014636517613886e-06,3783.167333333333,6.577308745477288,888.752,0.0,1481.254,0.0,6153.174,6.576780063222821,24.18,0.0160934769394317,2.9810000000000003,0.0,4.968,0.0,32.129,0.016093476939433,22.568,0.0599082632030019,28.345333333333333,0.0005773502691903,40.89,0.0,91.803,0.0599082632029982,-0.4695881333333333,0.0001115502278497,-0.1909999333333333,2.9102806279326687e-05,0.2785881666666667,0.0001201929005113,-0.3302940333333333,5.5112097885502143e-05,1723.068707666667,0.0059506454550379,60.35104966666668,2.843120351358137e-05,-941.4415222154694,1.936680126599958e-05,-940.094203070198,0.0,-1.347319145271399,1.936680127761872e-05,2.443846773898398,0.0506469214189545,0.4919121445537698,1.0986143914162458,-2.397366682168353,0.2956033407022783,3.58138531819776,0.0040326347146806,0.079743089033982,1.8068529993126064e-05,0.0492677897529235,1.115875010148224e-05,0.0462844364389918,4.181287686358747e-06,-62.323862714832806,0.0001075143443762,565.7822273682385,0.0159558504997742,-2425.118084281303,0.0323133876820583,980.2216851353568,0.0164105475699354,-0.4146344239479582,4.861049642023229e-05,0.1042098901281021,7.961926500569554e-05,0.5188443140760605,0.0001141435657312,14.118480168049311,7.580774038433335,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",[H]N([H])S(=O)(=O)C(F)(F)F
63322,[H]N([H])S(=O)(=O)C([H])([H])[H],95.00409940000002,0.0,10.0,0.0,5.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-18.96462206970333,3.655535673546824e-06,-17.04820512347799,0.0,-1.9164169462253375,3.6555356745860193e-06,-18.886593920263334,1.8473222006147143e-05,-18.924028457795668,7.681772440848945e-05,0.505,0.41154465128343,-3.399,0.7348598505837697,1.9283333333333332,1.0923700532939071,4.097666666666667,0.0011547005383793,9.340666666666666,1.06783253992999,-1.0036666666666667,0.9130089448265736,-6.148,0.4572428238912014,-4.452,1.1477948422954338,1.072,0.0442379927211894,-3.1926666666666663,1.4167583891875617,0.1576695333333333,3.870779421945788e-05,0.1468782666666666,6.912028163522435e-05,0.1429570333333333,6.314319704709463e-05,2371.583333333333,14.452313667137844,888.752,0.0,1481.254,0.0,4741.59,14.452649411093612,16.644000000000002,0.0108166538263905,2.9810000000000003,0.0,4.968,0.0,24.593,0.0108166538263923,13.545,0.1997072857959857,25.692,0.0,39.551,0.0,78.78766666666667,0.2000533262241146,-0.4286445999999999,9.463947379393913e-05,-0.1282691333333333,9.691317419903717e-05,0.3003754666666666,2.3028967265685283e-06,-0.2784568666666667,9.577631927220378e-05,1359.3443193333335,0.0122751641265463,55.76781533333334,0.000343194308423,-644.0439055814419,6.469220541895556e-05,-642.7582673561867,0.0,-1.285638225255146,6.469220545713419e-05,0.6112411416307741,0.3573348660176039,-2.9054528638926915,0.6356878209990726,1.583202731507096,0.9487851992162756,3.503777454550588,0.0005829481471094,0.1500620393698503,0.0003905166283617,0.1241238503629369,0.0018326043666963,0.1168384688252726,0.0018043611346685,-40.66371603487461,0.0003067241966582,278.96747220802985,0.0041490747939219,-1438.631660185715,0.0085426169023569,556.2870178588859,0.0045059827293976,-0.3791331177734707,7.038248863200368e-05,0.1235783246961195,1.3079067689098378e-05,0.5027114424695903,6.523042887873298e-05,13.67948214561701,8.173636973653332,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)",[H]N([H])S(=O)(=O)C([H])([H])[H]
63354,[H]N([H])S(=O)(=O)N([H])[H],95.999348368,0.0,9.0,0.0,5.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-19.240439531888665,0.0001614355352231,-17.467250149455992,0.0,-1.77318938243267,0.0001614355352244,-19.173671633726663,6.230188562960138e-05,-19.210083558276,0.0001482899315634,-0.5463333333333333,0.3638163456104375,-3.4133333333333336,1.083888524403379,0.2956666666666667,1.0043566763522471,3.578666666666667,1.083732593093579,10.742666666666668,2.577011124022039,-1.911333333333333,0.5848250450633362,-6.711333333333333,1.6040680575752806,1.723666666666667,1.4418322833579964,0.3526666666666666,0.6611666456600281,-4.031666666666666,0.9946558868942232,0.1640378666666666,0.0008471339701211,0.1536986333333332,0.0003207409286843,0.1526603666666666,0.0002179942506887,2237.529,66.8178202951878,888.752,0.0,1481.254,0.0,4607.535333333333,66.81796743641128,16.273333333333337,0.1080108019289433,2.9810000000000003,0.0,4.968,0.0,24.22233333333333,0.1080108019289441,12.429666666666668,0.7475943641663803,24.624333333333336,0.7973207217508735,39.582,0.0,76.635,0.2361207318301426,-0.4295652,0.0024724384158154,-0.1251435666666666,0.0021029460295817,0.3044216666666666,0.0003700256387513,-0.2773543666666667,0.0022876825967195,1256.077444,0.0468307099349662,53.718623666666666,0.0081874498064596,-660.0642143178042,0.0001275345745433,-658.9800917551618,0.0,-1.0841225626425814,0.0001275345745343,-0.5200515349644906,0.4090707701082598,-2.942511208178287,1.0355392541935156,0.2333343348121045,0.8723654439726709,3.0937947647729094,1.0574776222596052,0.1528843022747183,0.000509740846821,0.138091934581535,0.0069260788160063,0.1307598353812135,0.0052854724584588,-41.55912342136184,0.0005904968192883,284.8457711310348,0.0090371452167932,-1472.7827409658005,0.0691125033831864,569.4341804400019,0.060812888265721,-0.3613114288866668,0.0047769961910277,0.1182564661494786,0.0027023216767404,0.4795678950361455,0.0020748469683525,13.04971381898657,8.283739740333333,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H],"InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)",[H]N([H])S(=O)(=O)N([H])[H]
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63392,[H]N([H])S(=O)(=O)OC([H])([H])C([H])([H])[H],125.014664084,0.0,14.0,0.0,7.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.22819915821567,0.0012817876154733,-23.396073973091003,0.0,-2.8321251851246725,0.0012817876154734,-26.114832479508664,0.0010384728788688,-26.15775198280433,0.0006183002951158,-0.12,1.3413459658119526,-0.3226666666666666,2.03668881602795,0.5736666666666667,2.9086908280759807,3.044,1.08959258440942,9.623,3.9548012592290895,5.258666666666667,3.0380326419137327,-4.330666666666667,2.1188771397448543,2.551,7.334709060351337,0.559,1.8098698848259784,-5.292000000000001,1.8392865464630577,0.1373467666666666,0.0020439677305019,0.05908179,0.0007170978243587,0.05589792,0.0007494414642919,3685.3053333333337,93.14191658073884,888.752,0.0,1481.254,0.0,6055.311666666667,93.14133959383034,24.196,0.2564390765854553,2.9810000000000003,0.0,4.968,0.0,32.145,0.2564390765854512,22.296000000000003,0.9250713485996616,27.66733333333333,0.0404268887416944,40.368,0.0,90.33166666666666,0.8849623344150465,-0.435538,0.0012319216736465,-0.1314468666666666,0.0009234541479322,0.3040911333333333,0.000374330673781,-0.2834924333333333,0.0010724590543854,2374.818742,0.524477320930866,72.68377966666667,0.0006141924237023,-758.4508412686151,5.975665278888605e-05,-756.5380318103117,0.0,-1.912809458303362,5.975665283475266e-05,0.0186300346402083,1.0858606228316516,-0.1707970497038002,1.52149108340016,0.4570008992194537,2.666956353398437,2.576459994796025,1.003502985165833,0.134232340436999,0.0050529380971882,0.0498060480066976,0.0044797769121537,0.0471950486809834,0.0044594579203065,-50.93353266461304,0.0023151192356777,460.327580984538,0.896948274327149,-1955.353525038694,1.901167517531487,787.5144877270222,1.0017536696060707,-0.3751949567810184,0.0011742216541193,0.1208686029105248,0.0025395638892781,0.4960635596915434,0.001365584132557,13.498583948190465,8.274745465586667,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C2H7NO3S/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)",[H]N([H])S(=O)(=O)OC([H])([H])C([H])([H])[H]
63411,[H]N([H])S(=O)(=O)OC([H])([H])[H],110.99901402,0.0,11.0,0.0,6.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-23.05899214707,0.0017025748900892,-20.815812073853994,0.0,-2.2431800732160063,0.0017025748900887,-22.975077051801662,0.0015594291967684,-23.014759590722665,0.0015453405388758,-0.083,0.5080383843766137,1.848666666666667,0.3217395426946048,4.251333333333333,0.7367769902306488,4.658333333333333,0.7791343487058784,8.030666666666667,2.075041525688904,-4.904333333333333,0.8671016856939752,-2.354,0.5498627101377216,-1.624666666666667,1.416373655972651,-0.486,1.37213556181596,-5.677333333333333,1.8829738004904195,0.1562153999999999,0.000961653955433,0.09163047,0.0015564385236494,0.0896439399999999,0.0011976703156962,2864.7163333333338,5.083831855336451,888.752,0.0,1481.254,0.0,5234.722666666667,5.083455157010067,19.258333333333333,0.1417615368614975,2.9810000000000003,0.0,4.968,0.0,27.20733333333333,0.141761536861494,16.870666666666665,0.0202566861389853,26.634,0.0242487113059631,40.014,0.0,83.51866666666668,0.035557465226484,-0.4423810333333333,0.0010255306203782,-0.1372452333333333,0.0022234306922711,0.3051358333333333,0.0011979588654596,-0.2898131333333333,0.0016245198223885,1676.2347426666668,0.7701194283462443,61.15295766666667,0.0260663082605372,-719.1716414992592,0.0011259226271869,-717.7349468076917,0.0,-1.436694691567747,0.0011259226272217,-0.149907431758989,0.5766332224858811,1.749498867227158,0.4670381247550451,3.7853346709833,0.6469191190959208,4.212405675794572,0.685972381012829,0.1441197730793473,0.0009109846309958,0.0771888661310453,0.0029377084844473,0.072830546197179,0.0024444739340146,-46.745688150943295,0.0007502807080631,373.0819709070552,0.7915783978668967,-1729.008297039809,1.6113367238782994,683.5038712098795,0.8193225531634101,-0.3838974824151218,0.0007646606412877,0.1144780490171264,0.0054632815202562,0.4983755314322482,0.0047296938608869,13.56149593601548,8.303173215166668,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/CH5NO3S/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",[H]N([H])S(=O)(=O)OC([H])([H])[H]
63420,[H]N([H])S(=O)(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,342.81980232400014,0.0,18.0,0.0,16.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-55.010809708294666,0.0007083430757575,-51.014471313676005,0.0,-3.9963383946186632,0.0007083430757575,-54.91430162418101,0.0006610355777308,-54.97785151910534,0.0003960989451452,-1.7706666666666668,0.6231069999071855,-0.637,3.521168556033636,-0.6636666666666667,1.932397819635836,3.872666666666666,0.0188767935130236,4.608333333333333,3.109100566616225,3.991333333333334,12.14389827581462,-4.290666666666667,3.837207621869494,-1.1783333333333337,7.957617880580428,-2.0656666666666665,1.632519933517914,-0.3176666666666666,0.754106314343895,0.0138615966666666,1.5088539801230784e-05,0.0083248936666666,1.543737478761716e-05,0.0055033486666666,8.946049984956548e-06,8964.202,60.196081334253215,888.752,0.0,1481.254,0.0,11334.208,60.196081334253215,53.206,0.0874814266001653,2.9810000000000003,0.0,4.968,0.0,61.155,0.0874814266001628,56.16233333333333,0.5587712710343428,34.196333333333335,0.0025166114784205,43.393,0.0,133.7516666666667,0.5585913831534984,-0.4221777666666666,0.0016483187232247,-0.2951535999999999,0.0015316371926798,0.1270241666666666,0.0001177393024156,-0.3586656666666667,0.0015899888186189,12764.059580666668,3.5427347827617583,175.13908666666666,0.0151718476242669,-3207.937322596561,0.0024553749956505,-3205.161213797828,0.0,-2.776108798734034,0.0024553749953544,-0.8722041639612583,0.5446677184980688,-0.4504522442979657,3.1269877440089147,-0.4602877899492492,1.835065167133824,3.17695083515518,0.2567543481523588,0.0138137935942439,0.0001101641249572,0.0078155195557357,5.319457115995695e-05,0.0052689804981599,1.1774970939029492e-05,-168.3407904233671,0.0015433114027563,2053.2276117744427,0.5350045330126556,-8511.034964654938,1.0210008148178509,3418.2227628612213,0.5214345376099211,-0.3356250847088293,0.0020946427534281,0.0072138112890321,0.0016242522210951,0.3428388959978614,0.0004775238789555,9.329126334556207,3.4565054088333325,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],"InChI=1S/C6H2Cl5NO3S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h(H2,12,13,14)",[H]N([H])S(=O)(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
63421,[H]N([H])S(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F,262.96755502400003,0.0,18.0,0.0,16.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-55.86790197108267,0.0005442128787555,-51.698545460061005,0.0,-4.169356511021661,0.0005442128787535,-55.76591825972934,0.0005217592842126,-55.82371046648066,0.0004104872999516,-2.536666666666666,0.325134331213013,0.0229999999999999,3.432598287012333,2.217,1.8915160586154165,4.650333333333333,0.2254780107534509,2.233,2.059041281761976,1.7056666666666664,13.1601131200812,-6.117999999999999,3.71747589097764,-2.807,8.62733464054803,5.771999999999999,1.5091414777945769,3.885,2.299544085248204,0.0277492933333333,0.0001910249602364,0.0116467266666666,7.579481534599493e-05,0.0088103846666666,5.755385848339525e-05,7719.571333333333,26.94187599877572,888.752,0.0,1481.254,0.0,10089.577666666666,26.94131422802727,48.89866666666666,0.0590451804412001,2.9810000000000003,0.0,4.968,0.0,56.84766666666667,0.0590451804412001,46.345666666666666,0.2280007309929764,32.705333333333336,0.006658328118481,42.583,0.0,121.634,0.234501599141666,-0.4607817666666666,0.0021785936342818,-0.3097562,0.0018707005292135,0.1510255666666666,0.0007240690321601,-0.3852689666666666,0.0019979289835559,6056.018307666668,1.6709576919797395,116.059337,0.0160817339550111,-1406.3256062455182,0.0017802541950522,-1403.290322682844,0.0,-3.0352835626742944,0.0017802541949876,-1.6720935491950677,0.3472956332815095,-0.0544540230393867,3.0846552315796765,1.70958069909355,1.872007790823058,3.8025302209329817,0.1832036264508389,0.0273161850252664,0.0002039728473612,0.0115176764974191,7.152081252927038e-05,0.0087113588863082,7.005166212973935e-05,-102.01672610420216,0.0017629394227915,1390.2236556896305,0.8852345286636177,-4704.994792168745,1.6723902606452554,2010.472240165689,0.7889712001175022,-0.3517556595201303,0.0020441192395696,0.0190270783284272,0.0026353430208672,0.3707827378485577,0.0007026811409006,10.089517392692244,4.109617104793333,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F],"InChI=1S/C6H2F5NO3S/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h(H2,12,13,14)",[H]N([H])S(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
63432,[H]N([H])S(=O)(=O)c1c(C([H])([H])[H])no[n+]1[O-],179.00007664,0.0,16.0,0.0,11.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.111439965912,0.0002014804642722,-33.381660089517986,0.0,-3.729779876394005,0.0002014804642713,-36.998578550951,0.0002692138829408,-37.048055019196,2.468485925976864e-05,-0.2193333333333333,0.2570920717045419,-1.314,1.8806916280985568,0.0399999999999999,1.884048035481049,2.5540000000000003,0.1741579742647461,12.129666666666669,1.316700548087276,0.1613333333333333,6.293221776906749,-8.933333333333334,3.0378120964492408,3.899333333333333,6.81360773256968,-5.4943333333333335,1.7281887435501175,-3.1966666666666668,4.334971318628687,0.0505494833333333,4.745852961621864e-05,0.0322895633333333,0.0001246311074063,0.0225525733333333,0.0001348165799645,5322.769333333333,43.59372441456809,888.752,0.0,1481.254,0.0,7692.775333333332,43.59372441456904,34.16233333333333,0.0190875177362883,2.9810000000000003,0.0,4.968,0.0,42.11133333333333,0.019087517736295,32.532333333333334,0.5773649914337848,30.162666666666667,0.0106926766215638,41.437,0.0,104.132,0.5667071554162653,-0.4445427999999999,0.0030905341593323,-0.3168234666666666,0.0026811095694382,0.1277193333333333,0.0004107091103607,-0.3806831333333333,0.0028857762323738,4151.707911,2.511119456861233,97.25404566666668,0.026177263843521,-979.6820885861712,0.0011889275655426,-977.3526585716518,0.0,-2.3294300145195925,0.0011889275655356,0.3785529305157993,0.2852120865738147,-1.2702599871723832,1.6605933424204538,-0.0711681004608653,1.5373096976460854,2.27550264430208,0.2797505057398851,0.0466844508870843,0.0005424006305689,0.0319622146770971,9.293253415783198e-05,0.0217809363808681,3.7271537535203865e-05,-69.9010452124371,0.0005108990434323,805.2361545691506,0.8523348508233662,-2941.9403533919653,1.829480712620709,1226.9310291421432,0.9784091154381412,-0.3496060928107245,0.0025493625779036,-0.0088540266283474,0.0018491969126386,0.3407520661823771,0.0007101108300983,9.272340773715136,3.4754218670666663,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][O][N+1][=Ring1][=Branch2][O-1],"InChI=1S/C3H5N3O4S/c1-2-3(11(4,8)9)6(7)10-5-2/h1H3,(H2,4,8,9)",[H]N([H])S(=O)(=O)c1c(C([H])([H])[H])no[n+]1[O-]
63433,[H]N([H])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,246.972640404,0.0,17.0,0.0,15.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-51.76405538346567,3.166944259986553e-06,-47.930938509685,0.0,-3.833116873780668,3.166944256335974e-06,-51.667090262876,1.4927560271835786e-05,-51.72304296710567,4.251405990584203e-05,-1.0536666666666668,0.2160192892621706,-0.1586666666666666,2.70188273863492,-0.6709999999999999,3.3407494668113027,3.731,0.0099999999999998,0.974,1.660334002542862,0.9823333333333334,10.885455081590909,-8.558,0.5958682740337834,2.532,14.094661223314306,-2.396666666666667,4.279964291128295,7.584333333333333,2.2173079022394098,0.0283781366666666,1.570679258609399e-06,0.0145125366666666,3.246233715177627e-06,0.0102223133333333,1.6354306262685069e-06,7197.197,7.635938449202049,888.752,0.0,1481.254,0.0,9567.203,7.635938449203327,45.47933333333334,0.0162890556304953,2.9810000000000003,0.0,4.968,0.0,53.42833333333334,0.0162890556304933,43.04966666666667,0.0600444279957206,32.317,0.0,42.396,0.0,117.76233333333332,0.0603351749258502,-0.457378,5.616680514324151e-05,-0.3229316333333333,0.0001152173742685,0.1344463666666666,5.929766718289748e-05,-0.3901548333333333,8.56309718112135e-05,5460.771872666667,0.0387418392741931,111.019677,0.0004707876378991,-1331.1881605221045,1.4803373850209052e-05,-1328.313643231339,0.0,-2.874517290765501,1.4803373850215417e-05,-0.5269858067452863,0.1971915533918546,-0.1295800497758638,2.451533532476286,-0.5725904059974628,2.967147751296693,3.2441098321103543,0.0064224367662541,0.0278470105793714,2.381497602078426e-06,0.0142780494903985,2.984470147955238e-06,0.0101209500179053,1.8778633454371052e-06,-95.93586480191672,0.0003719555053523,1245.790627092357,0.0835070219977155,-4313.831518785284,0.1617546366952658,1832.7979746519488,0.0787940266273112,-0.3574485991782779,0.0001173389783296,0.0047162903454518,0.0001005620917798,0.3621648895237299,3.628471699991972e-05,9.855013674786026,3.658473861913334,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F],"InChI=1S/C6H2F5NO2S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H2,12,13,14)",[H]N([H])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
63460,[H]N([H])S(=O)(=O)c1no[n+]([O-])c1C([H])([H])[H],179.00007664,0.0,16.0,0.0,11.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.10513451732267,0.0007133985445384,-33.381660089517986,0.0,-3.7234744278046743,0.0007133985445386,-36.992471558057,0.0008258705722728,-37.042702709295,0.0011988442745131,2.2230000000000003,1.197590497624292,0.4643333333333333,0.6281244568820207,-2.2406666666666664,2.012983937673953,3.683666666666667,0.8917254809263516,3.346,7.83968985355926,12.346666666666666,2.5631020918670675,-1.231,3.0133225847890897,2.186666666666667,6.215240327882208,-6.090333333333334,0.5558186154972983,-2.1146666666666665,6.009091140375002,0.0677410533333333,0.0002981181875252,0.0238553833333333,6.531770229679961e-05,0.01987174,9.099537295928844e-05,5467.371666666666,83.02167855044478,888.752,0.0,1481.254,0.0,7837.377666666667,83.02167855044432,34.501666666666665,0.203591093452868,2.9810000000000003,0.0,4.968,0.0,42.45066666666667,0.203591093452868,33.98466666666667,0.8545831342434375,30.29833333333333,0.0055075705472844,41.437,0.0,105.72066666666667,0.8523393299228482,-0.4311092,0.0011453929849619,-0.3157453666666667,0.0016975139832512,0.1153638333333332,0.0005635014847658,-0.3734272999999999,0.0014203182706703,4146.112113666667,0.6729871749296942,97.20357033333332,0.0128032550678869,-979.6809764018764,0.0006070642412403,-977.3526585716518,0.0,-2.3283178302245537,0.0006070642410938,2.218648929297651,1.0190413189267535,0.2231532029184691,0.5685796653430976,-2.219134649807132,1.8058895269395523,3.543870336888568,0.7934595819227832,0.0616910227572051,0.0047299127952888,0.0237654351062127,0.0001432457870639,0.0193652255557499,0.000312995014314,-69.88850578986637,0.0019254424432551,790.1963442735406,0.3836485742512064,-2912.0813517873157,0.7311396887267895,1212.100191305246,0.3521278088554161,-0.3345815160781741,0.001064890991654,-0.0035350855723844,0.0020933848021332,0.3310464305057896,0.0011755632441332,9.008236839065244,3.139211414366666,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][O][N+1][Branch1][C][O-1][=C][Ring1][=Branch1][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C3H5N3O4S/c1-2-3(11(4,8)9)5-10-6(2)7/h1H3,(H2,4,8,9)",[H]N([H])S(=O)(=O)c1no[n+]([O-])c1C([H])([H])[H]
63461,[H]N([H])S(=O)(=O)c1nonc1C([H])([H])[H],163.00516202,0.0,15.0,0.0,10.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.082736274776,0.0009405438620511,-29.614053139142,0.0,-3.468683135634007,0.0009405438620486,-32.97474810402934,0.0010951545764639,-33.022085743808,0.0014510679775249,0.8743333333333334,0.8154117569261148,-1.092666666666667,3.13829130791476,1.6013333333333335,2.651069658332903,3.767333333333333,1.7417256768312666,5.088,6.14744052431579,2.955,10.546836160669226,-2.948333333333333,5.068879790775605,-2.5086666666666666,8.190728742507185,2.732,1.1169301679156132,-2.139666666666667,1.099309935065327,0.06983393,0.000199185174398,0.0335089866666666,6.005792648213323e-05,0.0265133333333333,0.0001531408653277,4715.111333333333,78.81400354209462,888.752,0.0,1481.254,0.0,7085.118,78.81419506028115,30.134666666666664,0.2149519326113027,2.9810000000000003,0.0,4.968,0.0,38.083666666666666,0.2149519326112998,28.828333333333333,0.7721038358493838,29.644,0.0060827625302991,41.159,0.0,99.63033333333334,0.7769815527625719,-0.4444724333333333,0.0024375892605878,-0.3087448,0.0021451318910501,0.1357276666666666,0.0003531002171244,-0.3766085999999999,0.0022891660228126,3673.382542333333,0.8670233724878463,92.192426,0.016426458321872,-904.6008265750384,0.0009055065105915,-902.3759791201468,0.0,-2.224847454891536,0.0009055065106833,1.4797884298375483,0.6440538414481629,-1.3518295654285095,2.663747432735482,1.7234928730838115,2.328441155317224,3.786438848641552,1.3812248911884966,0.0592089388186066,0.0063219132788343,0.0331379155006336,0.0003129166294806,0.0248709699816376,0.0008203318104457,-63.83052342500277,0.0012601748238355,682.7014322555215,0.4434812145921897,-2594.87214499768,0.8001187618651595,1071.4074074066973,0.3596184824326739,-0.3954703929850857,0.0004881788677817,0.0062234311021418,0.0027747082197953,0.4016938240872275,0.0029302441722152,10.930651324767185,3.693339828733333,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C3H5N3O3S/c1-2-3(6-9-5-2)10(4,7)8/h1H3,(H2,4,7,8)",[H]N([H])S(=O)(=O)c1nonc1C([H])([H])[H]
63465,[H]N([H])S(=O)(=O)c1nonc1OC([H])([H])[H],179.00007664,0.0,16.0,0.0,11.0,0.0,8.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.146734403746,0.0005529426455422,-33.381660089517986,0.0,-3.765074314228007,0.0005529426455426,-37.033611116315,0.0006313735235256,-37.08393683450733,0.0008206918911336,0.0076666666666666,0.2186831802707591,-1.7476666666666667,3.455255755126288,-0.3713333333333333,1.4718234722049155,2.454,3.1481138797699173,10.214,2.4581971035700128,-4.508333333333333,11.03407763854022,-2.0806666666666667,2.536260304726889,-10.560333333333332,5.974222152994759,2.299,3.147939484805894,-8.134,4.2317840209538105,0.0540065066666666,0.0010068582615906,0.0271634533333333,0.0007892409765295,0.02038589,0.0003660766100148,5442.965,39.59416155192569,888.752,0.0,1481.254,0.0,7812.971,39.59416155192586,33.654,0.1306560369826042,2.9810000000000003,0.0,4.968,0.0,41.603,0.1306560369826111,34.113,0.3714929339839404,30.369333333333334,0.0280059517483936,41.437,0.0,105.91933333333331,0.3993311073950184,-0.4418518333333334,0.0025873637574437,-0.3067262333333333,0.0016039683423725,0.1351255999999999,0.0009836842328715,-0.3742890333333332,0.0020956444386711,4148.836588333334,0.7283983702855911,97.32192566666669,0.0123852495063047,-979.720679925751,0.0003547056455432,-977.3526585716518,0.0,-2.3680213540991417,0.0003547056454952,-0.3399839296141373,0.234234205142235,-1.6220940844797482,3.111621807994194,-0.8149855752823738,1.3193052614342549,2.119147456344205,3.1397313687518285,0.0511291678113586,0.0044472424396491,0.025658049594079,5.382606290544956e-05,0.0191778262425043,0.0005170719338348,-69.89139529394937,0.0014577203533076,788.9062880103942,2.554438795575612,-2910.17218097222,4.959342822300939,1211.4433541405458,2.404042804009141,-0.3687007607155245,0.0029584898034944,0.0108743275706557,0.0010309737550004,0.3795750882861803,0.0019313361900679,10.328769557390569,3.676956751839999,[H][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][O][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C3H5N3O4S/c1-9-2-3(6-10-5-2)11(4,7)8/h1H3,(H2,4,7,8)",[H]N([H])S(=O)(=O)c1nonc1OC([H])([H])[H]
63734,[H]N([H])c1c(Br)c(=O)n(C([H])([H])[H])c(=O)n1[H],218.964338532,0.0,17.0,0.0,11.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.803392523577,3.807098798686065e-06,-30.728404196263995,0.0,-4.074988327313008,3.8070987989432847e-06,-34.675352147184,3.768503961338837e-05,-34.72571463052867,5.747820251021037e-05,-1.7599999999999998,0.4154840550490477,-5.323666666666667,0.0758573222130424,-2.218,0.0342198772645374,6.04,0.0357910603363469,3.813333333333333,1.267694889684948,-6.388333333333333,1.3713148191911777,-7.772666666666667,1.6701809283228373,7.1433333333333335,2.055414637812365,21.621666666666663,0.4678806827956609,3.959666666666667,0.4135871532498724,0.0496868333333333,0.0001589639133052,0.01888466,2.319958620320493e-05,0.0137202966666666,1.240859916885163e-06,5393.946333333333,7.75632337730547,888.752,0.0,1481.254,0.0,7763.952333333334,7.756323377305573,34.60033333333333,0.0098657657246311,2.9810000000000003,0.0,4.968,0.0,42.54933333333333,0.0098657657246329,32.741,0.0450333209967873,31.206333333333333,0.0023094010767587,42.049,0.0,105.99666666666668,0.0435009578438621,-0.3905740666666666,5.0171838050178886e-05,-0.2647946333333332,0.0001418441868153,0.1257794333333333,9.860655826737154e-05,-0.3276843,9.427449283872292e-05,4850.565216,0.1884975452169481,107.44970366666666,0.0019539320186099,-3082.265614914937,6.598959389182591e-06,-3079.383234427025,0.0,-2.882380487911784,6.598959733397181e-06,-1.3431202561149362,0.3021724895087605,-4.2190663550489536,0.0483271831053681,-3.571864355663921,0.0178059172911278,5.694284697064684,0.0265579146012354,0.0490715913423987,0.0001278532642547,0.0144963893357747,3.9519940172773305e-05,0.0112151428881716,1.6976377310960407e-05,-115.24000598218572,7.561846907133515e-05,910.258703957335,0.1090513997449779,-6084.411866376043,0.2214645848433177,2207.136462186776,0.1124120013316112,-0.2984349034175937,0.0001723486581892,0.0494585262187202,0.000117346857709,0.347893429636314,0.0001043335532919,9.466667271205596,3.4226344722066657,[H][N][Branch1][C][H][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C5H6BrN3O2/c1-9-4(10)2(6)3(7)8-5(9)11/h7H2,1H3,(H,8,11)",[H]N([H])c1c(Br)c(=O)n(C([H])([H])[H])c(=O)n1[H]
63735,[H]N([H])c1c(Br)c(=O)n([H])c(=O)n1[H],204.948688468,0.0,14.0,0.0,10.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.63415910290433,2.4945141326779046e-06,-28.148142297027004,0.0,-3.486016805877336,2.4945141321324324e-06,-31.534992934469333,1.3160606850528636e-05,-31.581182285712668,6.435119234582185e-05,4.978000000000001,0.0715821206726926,-4.043,0.0115325625946699,-1.0206666666666668,0.3484599450917326,6.501,0.0108166538263917,11.973,0.3893571625127746,-7.100333333333334,0.1722159497065629,-20.729666666666663,0.1350012345622542,-1.6193333333333335,1.4334191059607562,-3.548666666666667,0.2249718500909243,8.756666666666666,0.2692700008046448,0.0627921166666666,6.597017002654609e-06,0.0216074533333333,2.2306576010978623e-06,0.0160770633333333,1.4086281742647491e-06,4254.009666666666,14.574689167640726,888.752,0.0,1481.254,0.0,6624.016,14.575032487099756,29.03333333333333,0.0341955162752868,2.9810000000000003,0.0,4.968,0.0,36.98233333333334,0.0341955162752843,24.678,0.1100136355185124,30.682666666666663,0.0005773502691921,41.853,0.0,97.21366666666668,0.109664640305499,-0.3944653999999999,6.592503318164892e-05,-0.2698431333333333,0.0001081098669564,0.1246222333333333,4.227177939634441e-05,-0.3321542666666666,8.705919442155926e-05,3826.899923333333,0.0305078186261611,95.86681233333331,0.0003835027161917,-3042.9957381307854,2.3401507214295075e-05,-3040.5801494244047,0.0,-2.4155887063807318,2.340150721435264e-05,5.59736546851806,0.0518207628820479,-2.480750598911876,0.0157996909085002,-0.8491292027315481,0.3418382890767086,6.187523239118316,0.009427262109213,0.0576520642472042,3.750335482080394e-06,0.0173224735971596,2.582964996141816e-06,0.0133216006593426,1.3974520797834992e-06,-111.05235606477942,0.0002790080848171,785.7061976976946,0.0438601817187105,-5783.392303237914,0.0868894049986672,2065.7492701924816,0.0433710557339122,-0.3015816300294369,7.405924815939881e-05,0.046479616448161,0.0001479683863107,0.3480612464775979,7.41669949185881e-05,9.471233802400508,3.391145440126667,[H][N][Branch1][C][H][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][#Branch2][H],"InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)",[H]N([H])c1c(Br)c(=O)n([H])c(=O)n1[H]
63819,[H]N([H])c1nc(=S)ss1,149.938011064,0.0,9.0,0.0,7.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-20.901561774552,3.7474060092081698e-06,-19.024577204366,0.0,-1.8769845701860035,3.7474060093414297e-06,-20.848070595610668,7.0221218073125154e-06,-20.889393883546,4.729210857201451e-05,-6.830333333333333,0.011547005383793,0.974,0.2683113862660324,-0.5046666666666667,0.5148410758023619,6.935,0.0043588989435407,-2.2056666666666667,0.1702772249401936,6.737666666666667,1.2560614369262886,-0.2786666666666667,1.5926733291335464,-3.7273333333333336,2.047994710279627,2.069,0.8770923554563683,2.4846666666666666,1.7365950401096202,0.0930832499999999,1.1099463951022184e-05,0.0407816733333333,2.658765377639132e-06,0.0283577266666666,5.810622456627442e-07,2995.8413333333338,9.50285400989274,888.752,0.0,1481.254,0.0,5365.847666666668,9.503200373207402,20.315,0.0166433169770945,2.9810000000000003,0.0,4.968,0.0,28.264,0.0166433169770929,16.962999999999997,0.0846581360531882,29.096,0.0,40.913,0.0,86.972,0.0846581360531898,-0.3641098666666666,4.7080604640748754e-05,-0.3061378666666667,3.789569016829553e-05,0.0579719999999999,1.06887791632136e-05,-0.3351238666666667,4.2434930580032704e-05,3383.9251566666667,0.0112585498768864,95.471605,8.584287973005924e-05,-1380.9010721258626,1.9712622522251203e-05,-1379.561803462023,0.0,-1.339268663839751,1.971262269218589e-05,-6.333847721244406,0.0129567475793556,1.2158334230664538,0.3032878492487731,-0.6347327464155198,0.5664022066669511,6.501850252335248,0.0048054900907489,0.0724427657910681,4.584073416188299e-06,0.0329238544444306,1.7286652367754025e-06,0.0226362953092372,5.736033317166491e-07,-73.9404052151377,0.0001221202919179,499.4479205902879,0.0062476286784319,-2895.6308201821207,0.0125649329838024,1089.2247935870969,0.0064459191048323,-0.2946203423655542,4.641457903959521e-05,-0.0049851515027736,3.6041419505963885e-05,0.2896351908627805,1.5506027809846867e-05,7.881379032643467,1.5774992808,[H][N][Branch1][C][H][C][=N][C][=Branch1][C][=S][S][S][Ring1][=Branch1],"InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5)",[H]N([H])c1nc(=S)ss1
63913,[H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N=O,155.0443244,0.0,16.0,0.0,11.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-33.81147935296466,4.780601129446186e-06,-29.704934012287,0.0,-4.106545340677671,4.780601127061212e-06,-33.69473443635967,2.680493184528092e-05,-33.741167383154995,0.0002102737213698,7.020333333333333,0.0535194668633136,-7.488333333333333,0.0364600237703341,0.144,0.1863464515358422,10.267,0.0113578166916007,9.548666666666668,0.0377403409276254,8.235333333333333,0.1035680130799722,-13.312666666666669,0.0552479260545887,0.6003333333333333,0.6061784665701456,-0.1869999999999999,0.3719448883907399,3.764,0.0473180726572841,0.0620045866666666,6.554703146085091e-06,0.03381476,1.899341991321801e-06,0.02188189,1.1401315713554349e-06,4625.030333333333,33.52569969938535,888.752,0.0,1481.254,0.0,6995.036666666667,33.52587147761138,32.02166666666667,0.0345880518869346,2.9810000000000003,0.0,4.968,0.0,39.970666666666666,0.0345880518869346,26.774666666666665,0.3889284424329676,29.94366666666667,0.0005773502691913,41.008,0.0,97.72633333333332,0.3894949721541151,-0.3343270333333333,5.034921383037252e-05,-0.3014903666666666,9.349311917643626e-05,0.0328367,5.270170775221297e-05,-0.3179087,7.031386776447462e-05,3519.051957333333,0.0038411678344535,90.38733333333334,1.5821925720074066e-05,-578.999317788754,5.917447738140722e-06,-576.2703039268323,0.0,-2.7290138619216964,5.917447768369725e-06,6.633038136190773,0.0479314321087231,-6.808283972155621,0.0332289707782099,0.1368359312630646,0.1612024235582077,9.507269435205712,0.0102023666006095,0.0596238300523314,8.006494765103096e-06,0.0320556023037603,1.6753144253871417e-06,0.020847888242769,1.173861621482745e-06,-52.37581669459801,0.0003440296510564,612.2863796971216,0.0212666593881023,-2003.232930158183,0.0439104207446572,864.3300596118783,0.0229987468092833,-0.277360655129321,2.8208691109585896e-05,-0.0003497945321814,0.0001026512186241,0.2770108605971395,8.164815263155121e-05,7.537853332053003,0.8935325783800001,[H][N][Branch1][C][H][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Branch1][C][H][C][=Branch1][C][=O][C][=Ring1][O][N][=O],"InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)",[H]N([H])c1nc(N([H])[H])n([H])c(=O)c1N=O
63990,[H]N([H])c1nc2c(c(C#N)c(Br)n2[H])c(=O)n1[H],252.959921848,0.0,18.0,0.0,14.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-39.804995855754,1.242379420206976e-06,-34.97207278330399,0.0,-4.832923072450005,1.2423794246710064e-06,-39.68004314673767,1.9128240760043823e-05,-39.73287767708167,0.0001419606710559,9.192333333333332,0.021825062046494,-5.375333333333334,0.149071571177516,-1.8173333333333328,0.4198872864630857,10.809,0.0155241746962594,3.1766666666666663,0.1411004370416101,10.204333333333333,0.9369975097796868,-9.984,0.4988396535962229,4.352666666666667,2.7337798619006124,-6.752,0.6920975364787829,6.807666666666667,0.6336799928460213,0.0337246966666666,8.44232985219996e-06,0.0104614566666666,7.350056689113149e-07,0.0079851003333333,3.6115555238510645e-08,6010.682333333333,24.650636550266807,888.752,0.0,1481.254,0.0,8380.688666666667,24.65043574327544,39.952,0.0392810386828028,2.9810000000000003,0.0,4.968,0.0,47.901,0.0392810386828091,36.006,0.2600057691667647,32.716,0.0,42.478,0.0,111.19966666666666,0.2594307871732559,-0.3896451333333333,7.8896789119282e-05,-0.2726390333333333,4.626989662112493e-05,0.1170061666666665,3.3960319982834825e-05,-0.3311420666666667,6.239169282310099e-05,6974.421546666667,0.0325351304339566,130.78986566666666,0.000463957253783,-3191.4033040217705,8.130704604279736e-06,-3188.0426017893164,0.0,-3.3607022324543627,8.130704824368415e-06,7.381971089098261,0.0189494581751991,-6.033274548829809,0.1247311926735247,-2.019821200186448,0.3555109095683736,9.750300722538745,0.011118594686313,0.0336283299426012,9.177713848803948e-06,0.0078349118225772,5.771411339425701e-07,0.0063548761893457,1.0684222086571147e-07,-125.87688600682785,0.0001134722549136,1121.6433558302515,0.0118013897993219,-6649.993225002335,0.0271644665135174,2462.833898130273,0.0155122874994117,-0.2868538815220822,8.288125661300792e-05,0.0319359163490931,3.9524833541365565e-05,0.3187897978711754,4.3812174913364005e-05,8.674716705791703,3.1839016036333314,[H][N][Branch1][C][H][C][=N][C][=C][Branch1][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][Br][N][Ring1][Branch2][H][C][=Branch1][C][=O][N][Ring1][=C][H],"InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14)",[H]N([H])c1nc2c(c(C#N)c(Br)n2[H])c(=O)n1[H]
63997,[H]N([H])c1nc2c(nc(N([H])[H])n2[H])c(=O)n1[H],166.06030881200002,0.0,18.0,0.0,12.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-35.42509218136633,3.663201819023636e-05,-30.729930358491,0.0,-4.695161822875337,3.663201818802765e-05,-35.28638685844667,4.198877475045327e-05,-35.33222997395634,4.58730902069536e-05,-1.0513333333333332,0.0378989885529064,6.503,0.3066773548862064,-1.658,1.243010860773147,6.873,0.1351147660324359,29.11133333333333,0.6406764654124052,2.873333333333333,1.4302060457617056,-21.644,1.0613138084468727,-1.4326666666666668,4.325386032868434,4.0616666666666665,2.610008876102404,-7.467666666666667,1.2698855591482778,0.0628324266666666,5.2818967552698846e-06,0.0246562733333333,2.851952547524589e-06,0.0177226633333333,1.3607840876995583e-06,4538.205000000001,2.0815001801583097,888.752,0.0,1481.254,0.0,6908.211333333333,2.081500020017508,34.10233333333333,0.0130511813002994,2.9810000000000003,0.0,4.968,0.0,42.05133333333333,0.0130511813003044,24.81833333333333,0.0100166528008789,30.454,0.0,41.213,0.0,96.485,0.0098488578017958,-0.3540700999999999,6.383596165165509e-05,-0.2287132333333333,6.442362403134654e-05,0.1253569,3.172270480272536e-05,-0.2913916666666666,6.209785288825342e-05,4474.370363999999,0.0087888004297118,103.04531933333334,0.0001932080053459,-597.2993662491913,2.184465147269105e-05,-594.1166333808842,0.0,-3.182732868307085,2.1844651554738632e-05,-1.1698456125071142,0.0332990209826692,5.955751338502495,0.2724352885241794,-1.5314676938154512,1.0984324979816569,6.3269673513992375,0.1160562618357492,0.0599328901938643,3.665376586221289e-05,0.0246536676528499,1.4272525459401898e-05,0.0174938665959492,2.936644832752413e-06,-55.21414943699616,0.0001256818058244,692.7105657455204,0.0161680885528242,-2186.577026164689,0.0335888320579845,951.7897378692415,0.0176105262794137,-0.254661708248469,6.280868582898853e-05,0.0720316349541158,7.466666717569575e-05,0.3266933432025848,4.8381097589659935e-05,8.889783239222819,3.41113674866,[H][N][Branch1][C][H][C][=N][C][=C][Branch1][=C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Ring1][Branch2][H][C][=Branch1][C][=O][N][Ring1][=C][H],"InChI=1S/C5H6N6O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)",[H]N([H])c1nc2c(nc(N([H])[H])n2[H])c(=O)n1[H]
64032,[H]N([H])c1nn([H])c2nc(Cl)sc12,173.97669477600002,0.0,13.0,0.0,10.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-29.574859515848,6.020536030745689e-07,-26.405912427747,0.0,-3.1689470881010053,6.020536020845238e-07,-29.48775246107267,3.57703755905212e-06,-29.531258104527332,1.5961221267064907e-05,-1.6509999999999998,0.0265141471671256,-0.111,0.1815929514050586,0.3096666666666667,1.116179794358119,1.921,0.0017320508075688,-2.02,0.1207145393065807,4.978000000000001,0.5291918366717308,2.4193333333333333,0.4142901559696214,-1.7866666666666668,3.0894912741960177,-0.7966666666666667,1.300772206550145,-0.3989999999999999,0.3202764430925258,0.0883235,7.051857911218642e-06,0.0215194366666666,1.1566042250213125e-06,0.0173111066666666,9.450044091590814e-07,3616.876666666667,4.903744521621591,888.752,0.0,1481.254,0.0,5986.883000000001,4.903821061173166,26.43433333333333,0.0230072452356481,2.9810000000000003,0.0,4.968,0.0,34.38333333333333,0.0230072452356495,19.930666666666667,0.0290229794013873,30.274,0.0,41.361,0.0,91.56566666666669,0.0290229794013883,-0.3758045999999999,8.604690581302589e-05,-0.2784665333333333,4.650089604866272e-06,0.0973380666666666,8.16631087660778e-05,-0.3271355333333333,4.523741077172698e-05,4305.697459333333,0.1682397372485931,103.43266066666666,0.0034847356188553,-1230.9217793645269,1.6128657244503673e-05,-1228.750120966864,0.0,-2.1716583976629718,1.6128657110638166e-05,-1.2129085981530456,0.0202816870355861,-0.8365698726397811,0.15636186922297,0.3928924013130063,0.9447469175449332,1.7137567518914167,0.0022582391091158,0.08788649901669,9.915081730116016e-06,0.0173025650932935,7.05198715719674e-07,0.0144658651782639,2.73046088809416e-07,-74.49011134644915,0.0001669250033746,671.0953463281639,0.0098936234012953,-3023.630977192805,0.0194073734799126,1196.1093434066572,0.0093700967279473,-0.2890432212816176,9.9822215952845e-05,0.0240381619614072,3.833744156400682e-06,0.3130813832430248,0.0001022272368544,8.519382751979245,2.6487050672933314,[H][N][Branch1][C][H][C][=N][N][Branch1][C][H][C][N][=C][Branch1][C][Cl][S][C][Ring1][#Branch2][=Ring1][=Branch1],"InChI=1S/C4H3ClN4S/c5-4-7-3-1(10-4)2(6)8-9-3/h(H3,6,8,9)",[H]N([H])c1nn([H])c2nc(Cl)sc12
64043,[H]N([H])c1nnc(S(=O)(=O)N([H])[H])s1,179.977567368,0.0,14.0,0.0,10.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.592261629426,1.4968336777671964e-05,-29.411948085146,0.0,-3.180313544280004,1.4968336777996705e-05,-32.49841728406434,6.560743341776192e-05,-32.547398607339,0.0001622301579095,3.533,0.1359448417557652,1.835,0.8117099235564391,-0.726,0.6191502240975125,4.1226666666666665,0.3602017952944339,20.670666666666666,1.929883502528932,-3.0013333333333336,4.369724514581364,-11.746333333333332,0.522886539636788,17.345,2.5407487085502964,1.609,2.3774265498643694,-8.924333333333333,1.5052143811873888,0.0852673033333333,0.0001838690505042,0.0220547133333333,1.835395688491562e-05,0.01964448,3.06677012506657e-05,5096.527999999999,10.549190632461071,888.752,0.0,1481.254,0.0,7466.534333333334,10.548619878132651,32.577666666666666,0.0981546398971185,2.9810000000000003,0.0,4.968,0.0,40.52666666666666,0.0981546398971185,31.476,0.3067702723537593,30.159,0.0017320508075691,41.455,0.0,103.08966666666667,0.306431612816519,-0.4064925333333333,0.000441684099027,-0.2831075333333333,0.0013718613498941,0.1233850999999999,0.0009779893608828,-0.3448000333333333,0.0008941012041896,4481.839119333334,0.4377995502617562,104.625126,0.0056159333151211,-1243.599606594588,0.0003593157039108,-1241.5930526179195,0.0,-2.0065539766684046,0.0003593157037975,3.2236993435209107,0.0709452868578181,1.548266564879352,1.102290552338834,0.1067435611925998,0.6214228088507476,3.710586710374868,0.3933254401150067,0.0775556459482429,0.0001155223658629,0.0215026641432202,0.000112633385376,0.0189059647046962,6.443804322721034e-05,-77.49150711612957,0.0006678039955642,766.8049499146397,0.0348244990806439,-3233.105796076319,0.0696689478596651,1300.1979648875451,0.048313312055255,-0.3252967381270298,8.689042752863603e-05,0.0210462703082093,0.0014670168156431,0.3463430084352392,0.0014565948624106,9.424478139734669,3.3574813101399994,[H][N][Branch1][C][H][C][=N][N][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][S][Ring1][O],"InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)",[H]N([H])c1nnc(S(=O)(=O)N([H])[H])s1
64044,[H]N([H])c1nnc(S(=O)(=O)N([H])[N+](=O)[O-])s1,224.962645576,0.0,16.0,0.0,13.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-43.04941788759667,4.980861995851455e-06,-39.159503383241,0.0,-3.889914504355671,4.980861996766296e-06,-42.950438044940334,1.257900343228604e-05,-43.00438176076066,6.282109564416445e-05,4.5760000000000005,0.0393954312071846,2.0883333333333334,0.1902691076694621,1.0226666666666666,0.0560119034967866,5.135000000000001,0.0355949434611154,18.628666666666664,9.17785733890723,8.741,7.440710920335502,-5.984666666666667,9.309371854928417,10.094333333333331,2.5255677249547928,4.864666666666667,2.4207131869210223,-12.644,0.2760054347291,0.03649383,0.0002332746143496,0.0167139699999999,0.0001398613216725,0.0142632766666666,4.27805356831041e-05,6420.199333333334,16.890856175260144,888.752,0.0,1481.254,0.0,8790.205333333333,16.89085617526065,39.868,0.0449777722880959,2.9810000000000003,0.0,4.968,0.0,47.817,0.0449777722880986,39.81966666666667,0.1113837211325503,31.59566666666667,0.0051316014394478,42.119,0.0,113.53433333333334,0.1062653910421118,-0.4225245666666666,0.0001457197424281,-0.3120597,0.0003090521477032,0.1104648666666666,0.0001858190607374,-0.3672921666666666,0.0002230376724531,6073.080256,0.1621627647361515,119.61184233333334,0.0009195990068158,-1447.8431409777097,0.000128125629498,-1445.566335423866,0.0,-2.276805553843588,0.0001281256296548,4.302581284973593,0.4312224447180396,1.6345761496769011,1.0114558806392264,1.2362394956133198,0.1594059236838114,4.851194134258642,0.042175129322357,0.0353640604616306,0.0002459827880408,0.0161392205841142,0.0001265263571288,0.0137429735139526,3.3864396985051656e-05,-94.18867093766636,0.0004384284200435,1130.7000891172763,0.5846370789177829,-4237.056195893604,1.1716130023750717,1752.7090868677303,0.5873044685599663,-0.3388500163785522,0.0001751361073305,-0.0076879236502242,0.0004967657487554,0.3311620927283281,0.0006196364879411,9.011384170067627,3.005903672813333,[H][N][Branch1][C][H][C][=N][N][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][N+1][=Branch1][C][=O][O-1][S][Ring1][=N],"InChI=1S/C2H3N5O4S2/c3-1-4-5-2(12-1)13(10,11)6-7(8)9/h6H,(H2,3,4)",[H]N([H])c1nnc(S(=O)(=O)N([H])[N+](=O)[O-])s1
64045,[H]N([H])c1nnc(SC([H])([H])C#N)s1,171.98773812799996,0.0,14.0,0.0,10.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.724374521215665,2.6309806560626317e-06,-25.463326927124,0.0,-3.2610475940916728,2.6309806560364483e-06,-28.628449658966,1.4556265040875092e-05,-28.67624388048,2.087371314099362e-05,2.917666666666667,0.0462313025268955,-0.1896666666666666,0.9027166406649064,0.7103333333333334,2.254680539086044,3.605333333333333,0.0280059517483931,18.984333333333336,0.5728536753249749,-4.216333333333333,7.27796622232704,-7.822333333333333,1.871732174573417,-2.205666666666668,16.934092663421126,-0.4303333333333333,3.203049380408197,-11.162,2.078051972401076,0.0702085266666666,0.0002277139647306,0.0209174699999999,9.058916877861246e-05,0.01795948,4.352008846498311e-05,4760.432666666667,4.090531302084756,888.752,0.0,1481.254,0.0,7130.439333333333,4.091108570221056,30.579666666666668,0.0213619599600142,2.9810000000000003,0.0,4.968,0.0,38.52866666666667,0.0213619599600087,28.777666666666665,0.0275741424768447,30.493666666666662,0.0035118845842859,41.32,0.0,100.591,0.0310483493925151,-0.3865985999999999,0.0001129458277228,-0.2693701666666666,7.959110084262253e-05,0.1172283999999999,4.194007629938714e-05,-0.3279843999999999,9.53983228364584e-05,4736.76402,0.0402813096729797,109.33592666666668,0.0005514202873796,-1169.5003947101166,1.4048701291113927e-05,-1167.2358927228331,0.0,-2.264501987283514,1.4048701110903798e-05,3.2651311109060352,0.1043261213833898,-1.2917412863427835,1.2458383490719165,1.0588180320205016,2.877149192612138,4.473384198479092,0.019845607506661,0.0623687319880766,0.0013707998211798,0.0207629072010389,4.182958786307946e-05,0.0174604774280493,0.0001801560659575,-72.70392828793852,0.0001669185679133,658.775489619395,0.2550499141914886,-2913.954968311746,0.5161201782239805,1158.388518650145,0.2610003670738774,-0.3013197273859416,0.0001374716248804,0.0369788850569255,8.206546642707319e-05,0.3382986124428672,7.110000142547547e-05,9.20557886262784,3.189948883759999,[H][N][Branch1][C][H][C][=N][N][=C][Branch1][O][S][C][Branch1][C][H][Branch1][C][H][C][#N][S][Ring1][O],"InChI=1S/C4H4N4S2/c5-1-2-9-4-8-7-3(6)10-4/h2H2,(H2,6,7)",[H]N([H])c1nnc(SC([H])([H])C#N)s1
64245,[H]N1/C(=N/C([H])([H])[H])SC([H])([H])C1([H])[H],116.040819256,0.0,15.0,0.0,7.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-21.73748027108333,3.592921187261346e-06,-18.679152789908,0.0,-3.058327481175335,3.5929211878278703e-06,-21.609139500106668,1.0071486555041891e-05,-21.649802858353667,3.279329578826063e-05,-3.033,0.0065574385243019,-0.1053333333333332,0.10712764971441,-0.9786666666666668,0.0205264057577875,3.189666666666666,0.0037859388972003,5.445666666666667,0.0047258156262529,0.0753333333333333,0.1780599150099014,-1.7366666666666666,0.4342952144950865,1.144,0.0320468407179241,0.423,1.9836589928715067,-3.709,0.4320138886656307,0.1447251999999999,3.681467098861702e-05,0.06022334,5.371005492456944e-06,0.0440684899999999,7.015133640925158e-06,3008.621666666668,6.280887861865756,888.752,0.0,1481.254,0.0,5378.628,6.280348955272837,21.32,0.0060000000000002,2.9810000000000003,0.0,4.968,0.0,29.269,0.0059999999999988,17.604333333333333,0.0861529647390823,27.83233333333333,0.0005773502691877,40.147,0.0,85.58333333333333,0.0861529647390739,-0.3657432333333333,1.986487687685969e-05,-0.2106498333333333,5.147905723044019e-05,0.1550934333333333,3.215063503780302e-05,-0.2881965333333333,3.556435481393517e-05,2796.8055536666666,0.0337354365073104,82.01071433333334,0.0004561067126579,-664.5202505680651,1.4449546216556396e-05,-662.2291018653158,0.0,-2.2911487027493727,1.4449546106769562e-05,-2.681802428632403,0.0030833622413472,-0.1106823707205507,0.3333325463406754,-0.0064097989452857,0.0426187664632308,2.698080493259519,0.0035831634719719,0.1385276810148258,3.854228153231635e-05,0.0602378687305545,5.225358819202439e-06,0.0434909127134362,7.408514090873675e-06,-45.19682440348575,6.597626670426592e-05,377.4584927380024,0.0186670726744123,-1658.6925053107018,0.0373203021383665,661.9167053783746,0.0186014635850412,-0.2962973930525088,3.333116895066331e-05,0.0981585882317051,5.0666585468917886e-05,0.3944559812842139,7.468202444521995e-05,10.73369948911726,4.220309451806667,[H][N][/C][=Branch1][#Branch2][=N][/C][Branch1][C][H][Branch1][C][H][H][S][C][Branch1][C][H][Branch1][C][H][C][Ring1][N][Branch1][C][H][H],"InChI=1S/C4H8N2S/c1-5-4-6-2-3-7-4/h2-3H2,1H3,(H,5,6)",[H]N1/C(=N/C([H])([H])[H])SC([H])([H])C1([H])[H]
64252,[H]N1C(=O)C(=O)C(=O)N([H])C1=O,142.001456544,0.0,12.0,0.0,10.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.692788575906,3.386739532526549e-06,-28.242227137394,0.0,-3.4505614385120005,3.386739532679502e-06,-31.61501953794333,2.6148267705478485e-06,-31.657713356465667,0.0003681909650993,3.1056666666666666,0.0025166114784235,0.0409999999999999,0.0049999999999999,-0.0163333333333333,0.0888613151677001,3.107666666666667,0.0023094010767585,-13.653333333333334,0.0058594652770821,-0.192,0.053450912059571,0.42,0.0026457513110645,0.0503333333333333,0.622512115009285,0.9653333333333332,0.033321664624285,13.233333333333334,0.006027713773342,0.0624143,1.1747838098986092e-05,0.04930309,2.3252311713052257e-06,0.02755306,7.178182221147315e-06,3437.456333333333,2.207572724358895,888.752,0.0,1481.254,0.0,5807.462666666666,2.2079294221811385,23.714,0.0034641016151376,2.9810000000000003,0.0,4.968,0.0,31.663,0.0034641016151376,20.23633333333333,0.0349332697200445,28.874,0.7950113206741141,40.746,0.0,89.85633333333334,0.7776923127647181,-0.4366011333333333,2.270623996470854e-05,-0.3793138666666666,6.25685490748658e-05,0.0572872999999999,4.095277768361069e-05,-0.4079575,4.244160694416336e-05,2352.238453,0.0028900486154191,72.73505566666667,3.2192131540602324e-05,-563.4550655140447,2.6690219857976118e-05,-561.1489346250569,0.0,-2.306130888987809,2.669021985731294e-05,2.6307917604021025,0.0012558139475873,0.034485514465558,0.0047466496590368,-0.0123135337979496,0.0748018841491223,2.6317582056808795,0.0013380972152703,0.0624365314308026,1.1765857321704309e-05,0.0481627262014244,2.189706845813244e-06,0.0271974706755219,7.081894598437133e-06,-49.32310732102616,7.386802996167736e-05,511.3793681049339,0.0046261866867348,-1782.7454599383748,0.0091126994789296,757.2385785345374,0.0044998777401135,-0.3680552134402064,4.112284322347092e-05,-0.0731067623441057,7.268247117926296e-05,0.2949484510961007,3.168234054697861e-05,8.025960282156436,1.558867635219999,[H][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][H][C][Ring1][#Branch2][=O],"InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)",[H]N1C(=O)C(=O)C(=O)N([H])C1=O
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87084,[H]OC(=O)C([H])([H])Sc1nc([H])n([H])n1,159.01024740000005,0.0,15.0,0.0,10.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.254713755785,0.0035139941518035,-27.639742560131,0.0,-3.6149711956540056,0.0035139941518035,-31.14478579838567,0.0032729308314215,-31.19077025925133,0.003220106335343,-2.692,1.272075469459261,0.7979999999999999,3.0763822909384984,-1.0596666666666663,2.388045504870737,4.440666666666666,0.8532000546960449,14.522333333333334,5.981209353745556,-7.755999999999999,3.5858233364180108,-9.647,5.398543414662885,1.2566666666666666,0.8853837209556844,-3.259,6.872577755107613,-4.875333333333334,0.8815250043721582,0.06661461,0.0024318410682649,0.0315893566666666,0.0023114911114329,0.0247358633333333,0.0007332057524551,4147.251666666667,26.91714770055235,888.752,0.0,1481.254,0.0,6517.258000000001,26.917215216288557,27.470333333333333,0.0325166623953527,2.9810000000000003,0.0,4.968,0.0,35.419666666666664,0.0319739477283178,25.877,0.2049121763097549,29.820666666666668,0.0682226746275285,41.085,0.0,96.78233333333333,0.2315347346151929,-0.3821067666666666,0.0117060174223914,-0.2505601666666666,0.0051118249640742,0.1315465999999999,0.0072818434540986,-0.3163334666666667,0.0082658700723718,3741.332622666667,5.035001040880513,94.400778,0.0711879185536326,-867.6962508014827,0.0010057807278314,-865.1973991726036,0.0,-2.498851628879152,0.0010057807279341,-2.7335086637432937,1.0515130907808186,1.0288153448687607,2.599845335215909,-0.6553396354225539,2.1033975239371085,4.129746345127938,0.3833410723037958,0.0631925519836694,0.0037457881971954,0.0312798265872956,0.0023464763198042,0.0243321873544728,0.0005999916683085,-61.48856283405743,0.0042745108397409,621.6207873885465,3.955294532714676,-2424.227583176383,8.414123248077441,996.40565715686,4.464256775080973,-0.3090055733725931,0.0124246349497828,0.064094955256492,0.0070833885376635,0.3731005286290852,0.0053415184633154,10.15258772473749,3.57956715124,[H][O][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][S][C][N][=C][Branch1][C][H][N][Branch1][C][H][N][=Ring1][#Branch1],"InChI=1S/C4H5N3O2S/c8-3(9)1-10-4-5-2-6-7-4/h2H,1H2,(H,8,9)(H,5,6,7)",[H]OC(=O)C([H])([H])Sc1nc([H])n([H])n1
87107,[H]OC(=O)C([H])([H])Sc1nc([H])nc2c([H])c(I)sc12,351.8837174000002,0.0,20.0,0.0,15.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-43.97052075405066,0.0015039961581275,-39.13319101810399,0.0,-4.837329735946672,0.0015039961581263,-43.83626460976401,0.0014161293143711,-43.894678708203,0.0010281331179788,1.525666666666667,1.0850301071091684,-1.8916666666666664,0.8615720128540235,1.8316666666666668,0.8026408495294349,3.0803333333333334,1.4898625216218215,-0.7629999999999999,5.264696857369852,7.985,6.624849658671508,-2.772333333333333,2.0685502975111176,1.1796666666666666,0.9774028510974035,6.302666666666666,2.824033699043503,3.535,7.148120242413386,0.0352991566666666,0.0026845201864454,0.004278595,9.602646424814345e-05,0.003967706,8.556106739048997e-05,7186.219333333333,77.64508506230945,888.752,0.0,1481.254,0.0,9556.226,77.64450793198395,45.03233333333333,0.0430387422368938,2.9810000000000003,0.0,4.968,0.0,52.98133333333334,0.0430387422368939,45.23533333333334,0.6963923702434802,34.25633333333334,0.1209559148340175,43.451,0.0,122.94266666666664,0.817274331747502,-0.3951073999999999,9.854902333356068e-05,-0.3040873,0.0002201437484917,0.0910201333333333,0.0003184040253095,-0.3495973999999999,6.109926349799883e-05,11881.817016,5.785296301140786,176.072798,0.0352457528221375,-1661.1218938672284,0.0018942314431106,-1657.595737990344,0.0,-3.5261558768847103,0.0018942314433365,-0.1329312088576835,0.7806751961262963,0.6183765927507275,0.8294120731436251,0.7891007764794473,0.6868580837392604,1.4562145236717192,0.3498879763278158,0.0311665257984454,0.0030983497808668,0.0030094311971569,7.0879471396553565e-06,0.0028266127417425,1.320167420318012e-05,-105.95945153686236,0.0054182334164441,1374.7623297700527,13.297296554873812,-5124.285602899441,26.7741619821673,2194.372587237666,13.484590130398878,-0.3163037459269019,0.0005641467815264,-0.0069981303154345,0.0007186383930193,0.3093056156114673,0.0012824446203587,8.416638828649882,2.4767852561866666,[H][O][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][S][C][=N][C][Branch1][C][H][=N][C][C][Branch1][C][H][=C][Branch1][C][I][S][C][Ring1][N][=Ring1][#Branch1],"InChI=1S/C8H5IN2O2S2/c9-5-1-4-7(15-5)8(11-3-10-4)14-2-6(12)13/h1,3H,2H2,(H,12,13)",[H]OC(=O)C([H])([H])Sc1nc([H])nc2c([H])c(I)sc12
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115319,[H]OC(=O)[C@]([H])(c1onc(O[H])c1[H])N([H])[H],158.032756672,0.0,17.0,0.0,11.0,0.0,6.0,0.0,4.0,0.0,1.0,0.0,1.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,-35.83326399919283,0.0024891890529177,-31.609454564503,0.0,-4.223809434689841,0.0024891890529174,-35.70402001634,0.0022907230522401,-35.75143574746633,0.0025470856600077,-0.8103333333333333,1.8957190368476724,-0.2911666666666666,2.508949454785143,0.6563333333333333,2.331398092704604,3.6878333333333337,0.6388193537038988,6.198166666666666,6.064203341467588,7.027166666666667,8.367403047939465,-1.1251666666666666,3.989731089518023,2.8926666666666665,7.624909538261203,-2.4931666666666668,3.556585633253706,-5.073,7.481405696792549,0.08096327,0.0051251734221936,0.0223215083333333,0.0009711917096519,0.02036909,0.0011259973409204,4710.262333333333,105.93653842875308,888.752,0.0,1481.254,0.0,7080.268499999999,105.93646603271226,31.671333333333337,0.227077666595963,2.9810000000000003,0.0,4.968,0.0,39.620333333333335,0.2270776665959609,28.5635,0.8146500475664372,30.16633333333333,0.032678229246191,41.065,0.0,99.79483333333332,0.8103582952414742,-0.4005305833333333,0.0110491170147513,-0.2598854833333333,0.0071753268445184,0.1406450666666666,0.0163608874423934,-0.3302080333333333,0.0044569478572972,3493.590544666667,2.250630746956795,88.96467116666668,0.0325127008685284,-603.8554870663139,0.0020512719033436,-600.9570051263355,0.0,-2.898481939978429,0.0020512719033892,-0.6611801669761821,1.9626323325665664,-0.193868906965802,2.3397789026836517,0.7457403882602925,2.2571395218634773,3.5629260022612548,0.6518339373629567,0.078030630702043,0.0052838954994672,0.0220727903940557,0.0009254760681485,0.0201738191207456,0.0010372439167994,-53.94809458201959,0.0024651047172052,623.9235248406411,1.7811644668014677,-2062.309665978518,3.2805027556278694,888.4870256357912,1.5047539957571718,-0.3359481866336999,0.0029251776272042,0.0475562020150971,0.0098536222890598,0.383504388648797,0.0111283688872553,10.435691321277876,3.8271491670933337,[H][O][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][=N][C][O][N][=C][Branch1][Ring1][O][H][C][=Ring1][#Branch1][H][N][Branch1][C][H][H],"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/t4-/m0/s1",[H]OC(=O)[C@]([H])(c1onc(O[H])c1[H])N([H])[H]
115321,[H]OC(=O)[C@]([H])(c1sc([H])c([H])c1[H])N([H])[H],157.019749464,0.0,17.0,0.0,10.0,0.0,4.0,0.0,3.0,0.0,1.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.694058389022,0.0009599550586665,-26.801652508175,0.0,-3.892405880847003,0.0009599550586667,-30.56060107084633,0.001034947865996,-30.607623683822,0.0014274240755842,0.913,1.2975249515905272,-1.3790000000000002,1.1276466645186336,-0.4363333333333334,1.8506507864352293,2.596,0.8180165035009991,3.2726666666666677,2.8360298540976845,1.6133333333333333,4.1687794776569,-0.668,4.047820524677447,2.4326666666666665,4.8771781117089965,2.98,0.739614088562407,-2.6043333333333334,4.426890594235793,0.0682203866666666,0.0009190050873816,0.02743413,0.0018819370681029,0.0252505666666666,0.0003146383518157,4504.086,46.51739885247251,888.752,0.0,1481.254,0.0,6874.092333333334,46.51691548601732,30.339,0.0670000000000008,2.9810000000000003,0.0,4.968,0.0,38.28833333333333,0.0667632633514379,28.003666666666664,1.1186690007921596,29.916,0.0408533964316321,41.048,0.0,98.96733333333331,1.0796575074222952,-0.3814396999999999,0.0024937520185455,-0.2579456,0.0013180421199642,0.1234940999999999,0.0013938693303176,-0.3196926333333333,0.0018687280950778,4342.594401333333,1.0269309903637165,103.685159,0.0098378377197415,-835.6523777801676,0.0012328237097992,-832.7537503746539,0.0,-2.898627405513556,0.0012328237098835,0.7889177800496822,1.2033920856412363,-0.975029928290137,0.9625178698450768,-0.3628480010296676,1.5647987201008302,2.162011759064638,0.6073268241815364,0.0633767584042988,0.001616565811831,0.0273361841126804,0.0017145440935945,0.0246347970364571,0.0002520115033277,-59.76707157166938,0.0009233525696858,608.8712751139645,2.419466277464842,-2353.9497184530087,4.930828578104804,969.2018633444046,2.512280881251282,-0.3097764893746847,0.0015475147376455,0.0424124978893418,0.0025065441957258,0.3521889872640267,0.0031510595363808,9.583555408036336,3.36044735274,[H][O][C][=Branch1][C][=O][C@][Branch1][C][H][Branch1][#C][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H][N][Branch1][C][H][H],"InChI=1S/C6H7NO2S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9)/t5-/m0/s1",[H]OC(=O)[C@]([H])(c1sc([H])c([H])c1[H])N([H])[H]
117223,[H]OC(=O)[C@]1([H])C([H])=C([H])C([H])([H])N1[H],113.047678464,0.0,15.0,0.0,8.0,0.0,3.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-25.30064921520833,0.0033483249781683,-21.861899266408,0.0,-3.4387499488003344,0.0033483249781685,-25.176202984069,0.0032378307581816,-25.216538775415668,0.003515667360333,-2.639,1.0159128899664576,-0.1793333333333333,1.1284911755673297,1.452,0.0640858798800483,3.147333333333333,1.0546925302349184,-3.2306666666666666,6.290306934747567,-1.5066666666666668,2.785225544427836,1.6233333333333333,2.2617989153179234,7.499666666666667,2.7069983992114466,1.3696666666666666,0.5432976470898189,1.6073333333333333,4.031142559291761,0.1411435666666666,0.0060504224780864,0.0552124366666666,0.00123540356865,0.0482623399999999,0.0058152017891385,2849.0713333333333,70.43020886901672,888.752,0.0,1481.254,0.0,5219.077333333334,70.43020886901726,21.103666666666665,0.0629470677103655,2.9810000000000003,0.0,4.968,0.0,29.052666666666667,0.0629470677103655,16.967333333333332,0.6904812331507177,27.859,0.1039278595950108,40.067,0.0,84.89366666666666,0.5865409903266263,-0.3731661333333333,0.0147058827039839,-0.2416700333333332,0.0002628299133153,0.1314961333333333,0.0146412653077981,-0.3074180666666666,0.0073874460636496,2324.3082883333336,1.7904978110745144,73.09347700000001,0.0250787822870275,-399.5042670478679,0.0019575581090351,-396.983722320389,0.0,-2.520544727478826,0.0019575581090311,-2.5440347053194388,0.9183257844594196,0.0205514791277742,0.8305463227858637,1.2095107186359637,0.1792596766118002,2.896075783337692,0.9421028306886876,0.1407264987852164,0.0052469952342691,0.0506559092848231,0.0019743830845008,0.0447806891646057,0.0057330606133742,-37.2279701596955,0.0058099829572485,376.3891291231935,3.1301846212537185,-1289.4476214037636,6.607102035457827,550.7895427707066,3.4807612490621063,-0.3184603322074523,0.0157971201224655,0.068292613863476,0.0033579608113879,0.3867529460709284,0.019150543550844,10.524089116714464,3.578193882586667,[H][O][C][=Branch1][C][=O][C@][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][N][Ring1][#Branch2][H],"InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1",[H]OC(=O)[C@]1([H])C([H])=C([H])C([H])([H])N1[H]
118945,[H]OC(=O)c1c(-n2nnnc2[H])nn([H])c1[H],180.039573368,0.0,17.0,0.0,13.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.377403214751,0.0003174633441392,-33.710571780995004,0.0,-4.666831433756002,0.0003174633441381,-38.25701021309467,0.0002884868341217,-38.30492175900767,0.0004264354631337,-4.307,3.5315963812417754,4.941666666666666,1.2358099907887674,-1.895333333333333,1.8956661977609173,7.528666666666666,1.5532576519474584,-14.757333333333332,0.7072604423642934,3.465,1.771738129634287,11.580666666666668,2.731782629224612,-5.5183333333333335,3.0360455091011618,0.5953333333333332,4.284186776196077,3.176666666666667,2.202768787987821,0.04547781,0.0013614854883912,0.0238114533333333,0.0010940110021994,0.0160888733333333,0.0005901514521996,4646.522666666667,26.76551812189181,888.752,0.0,1481.254,0.0,7016.528666666666,26.76551812189181,31.47366666666667,0.0568711995067214,2.9810000000000003,0.0,4.968,0.0,39.423,0.0571576766497751,28.477666666666664,0.3451902856879577,30.907333333333337,0.0534259612298497,41.453,0.0,100.838,0.2920565013828686,-0.3927996333333333,0.0040454730827597,-0.2894515666666666,0.0038255799120307,0.1033480999999999,0.0078708340771483,-0.3411256,0.0001127945477405,4615.397817,2.957819271935924,104.06393833333334,0.0337781154348984,-671.1135790933994,0.001319824435879,-668.0883273337306,0.0,-3.0252517596687016,0.0013198244358867,-4.626638458287361,3.599628528676455,4.86453120405444,1.529700555538383,-1.94257252745913,1.8772832058645004,7.733046354847371,1.5446830111101535,0.0447633999712743,0.0019184752371655,0.0233320833037495,0.0013710325513533,0.0157966511633278,0.0006652984046696,-60.72179961013103,0.0017407967271496,778.0935637243198,3.848679532558751,-2456.619177568773,7.803169444559819,1068.1421735546223,3.95756275021348,-0.355958432695055,0.0020246234138067,0.0150418756116305,0.0052340937348396,0.3710003083066855,0.0072579677548071,10.095437789456543,2.812246488339999,[H][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][H][=N][N][Branch1][C][H][C][=Ring1][N][H],"InChI=1S/C5H4N6O2/c12-5(13)3-1-6-8-4(3)11-2-7-9-10-11/h1-2H,(H,6,8)(H,12,13)",[H]OC(=O)c1c(-n2nnnc2[H])nn([H])c1[H]
119620,[H]OC(=O)c1c(C([H])([H])[H])c2sc([H])c(Br)c2n1[H],258.9302615320001,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.59747603851667,0.000262764275284,-34.043101858202995,0.0,-4.554374180313673,0.0002627642752825,-38.459172536448,0.0002586874186705,-38.513127924814,0.0002010350814856,-0.4243333333333334,0.6847491024698998,0.842,1.8039315397209508,-0.051,0.1880239346466295,1.2003333333333333,1.7144475300613122,0.7576666666666666,5.033753503433927,10.990666666666668,8.342138894392331,-5.496,5.085389168982055,-1.4386666666666663,0.9316385207436056,0.8253333333333334,0.961728305361412,4.738333333333333,0.0809341295952046,0.0273344633333333,0.000427634681046,0.01090667,0.0001238315432351,0.0078065146666666,2.9276032967827628e-05,6139.480666666666,12.821766349974537,888.752,0.0,1481.254,0.0,8509.487,12.821562814258357,39.55133333333333,0.0328684245642141,2.9810000000000003,0.0,4.968,0.0,47.50033333333334,0.0328684245642122,38.10433333333333,0.1234112366575021,32.906,0.0,42.548,0.0,113.559,0.1228454313354764,-0.3882205,0.0003853222158142,-0.2865729999999999,0.0004083979799167,0.1016475333333333,2.667139541405984e-05,-0.3373967333333333,0.0003967903896685,7740.999173333333,2.531497679161084,139.43715366666666,0.0268469928545767,-3485.106743787317,0.0001454320425244,-3481.704628184682,0.0,-3.402115602635149,0.0001454320426295,0.126262276775241,0.5381340361960161,-0.4823868995673044,1.646648745849111,0.0906874570315803,0.2038641991604413,1.5117043724672172,0.004585588714258,0.0266391406265073,0.0002374269577815,0.0084663326284693,0.0002074109354139,0.0064314800387151,0.0001066506844174,-135.58559698516777,0.0004032523720028,1162.8531624628977,0.3656703669820146,-7142.842559550149,0.6960121631435205,2630.479486268736,0.3307754931256212,-0.2922196681530559,0.0007460006226411,0.0107970996887092,0.0002240941599655,0.303016767841765,0.0005291056231367,8.245510476449406,2.7659716885466668,[H][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][S][C][Branch1][C][H][=C][Branch1][C][Br][C][=Ring1][#Branch1][N][Ring1][=C][H],"InChI=1S/C8H6BrNO2S/c1-3-5(8(11)12)10-6-4(9)2-13-7(3)6/h2,10H,1H3,(H,11,12)",[H]OC(=O)c1c(C([H])([H])[H])c2sc([H])c(Br)c2n1[H]
119665,[H]OC(=O)c1c(C([H])([H])[H])nsc1N([H])[H],158.014998432,0.0,16.0,0.0,10.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.005528255963338,0.001966374242906,-27.220697534153,0.0,-3.784830721810336,0.001966374242904,-30.884244805837337,0.0020096536747044,-30.93092657504667,0.0019910229614538,-3.5270000000000006,1.7481553134661696,-0.9843333333333332,0.3335510955361013,0.2166666666666666,0.8345635585941513,3.7953333333333337,1.5617327983151714,7.290999999999999,2.7586779442334324,-2.8673333333333333,6.549546574636548,-5.707,2.266195269609395,2.2466666666666666,3.626851848826104,2.178666666666667,1.1344691857134477,-1.5843333333333334,0.6390745913689053,0.0557675766666666,0.0002450018082246,0.0384424833333333,2.716616523054225e-05,0.0228552033333333,4.875511904747461e-05,4634.376333333334,25.42436796330118,888.752,0.0,1481.254,0.0,7004.382333333332,25.42436796330068,31.369,0.1772371292929334,2.9810000000000003,0.0,4.968,0.0,39.31866666666667,0.1778098235006552,27.305333333333333,0.1894131287248414,29.878,0.0069282032302752,41.066,0.0,98.25033333333332,0.1908437406186932,-0.3827866,0.0014146402086749,-0.2621868333333333,0.0012773801365816,0.1205997666666666,0.0001377305098129,-0.3224867,0.0013459404295881,4019.947923333333,2.774045685847917,98.72736833333332,0.0447726255242387,-851.7008858846934,0.0021812275316235,-848.9755747736285,0.0,-2.7253111110649493,0.0021812275315907,-3.708941288598952,1.5436959252664424,-0.8807174437693602,0.3082987972819437,0.1478293624905737,0.7752297757472252,3.895928996319661,1.4636514866662813,0.0548591151485752,0.0003379552062652,0.0363555485025785,0.0002155830093433,0.0219572448039703,0.0001347860518893,-60.65233793163227,0.0027481608659412,618.3734990355574,0.561363772272576,-2395.281178744768,1.13804291864614,985.866750245156,0.5771639423565432,-0.3023430703809429,0.001670535064354,0.0411280480749437,0.0018973282627086,0.3434711184558867,0.0002268499202929,9.346329992750515,3.281688490673332,[H][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][S][C][=Ring1][=Branch2][N][Branch1][C][H][H],"InChI=1S/C5H6N2O2S/c1-2-3(5(8)9)4(6)10-7-2/h6H2,1H3,(H,8,9)",[H]OC(=O)c1c(C([H])([H])[H])nsc1N([H])[H]
119837,[H]OC(=O)c1c(Cl)c([H])c([H])c(Cl)c1O[H],205.953749348,0.0,16.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.34145433239333,0.0002012509702403,-34.394876776348994,0.0,-3.946577556044339,0.0002012509702421,-38.23419819496866,0.0006915291896874,-38.283146443365005,0.0004633282287483,-1.8663333333333332,2.659867916520167,-1.6376666666666668,1.8370428229448907,-0.7626666666666666,1.3536485265139298,3.578333333333333,1.7860448855875188,1.348,12.991700158177911,3.3383333333333334,1.814424794069276,-3.441333333333333,8.778623658258356,1.2983333333333331,1.9459502391719403,-3.4683333333333333,3.234355783356762,2.093,4.213374063621695,0.03859298,0.0001749362058008,0.01774351,1.3947713074193814e-05,0.01219543,7.786822972175495e-05,4957.484666666666,92.38853763499723,888.752,0.0,1481.254,0.0,7327.491333333332,92.38887961401772,33.76833333333334,0.4414321389900513,2.9810000000000003,0.0,4.968,0.0,41.717333333333336,0.4414321389900467,29.516,0.66170461687977,31.636666666666667,0.0118462370959446,41.868,0.0,103.02033333333333,0.6514094974233418,-0.4053709,0.0048574981348426,-0.3019115333333333,0.0036598065281286,0.1034593666666666,0.0011989921364768,-0.3536412,0.0042585090430807,5494.837401,1.835408178932184,115.27329466666669,0.0262140870780132,-1414.4246702284163,0.0037721326500088,-1411.5040049668894,0.0,-2.920665261526892,0.0037721326500896,-1.738162083537638,2.306495174653396,-1.589743913536327,1.4985106771839016,-0.7135036586230697,1.2147661031960026,3.1697920433465634,1.748173173322972,0.0385837972283079,0.0001853295150576,0.0178935988154436,3.1548270449078805e-05,0.0122660387008419,8.864971758634469e-05,-86.69746153612475,0.0010900370122142,874.7176508028848,0.0262597280511884,-3682.473305989955,0.696396080267636,1480.0365104556638,0.6757580944491848,-0.3181151249844366,0.0053266208505683,-0.0090078058968904,0.0056923409245569,0.3091073190875462,0.0003762791097963,8.411242902618856,2.815274210113332,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][H],"InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)",[H]OC(=O)c1c(Cl)c([H])c([H])c(Cl)c1O[H]
119872,[H]OC(=O)c1c(Cl)sc(Cl)c1[H],195.91525566400003,0.0,12.0,0.0,10.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.189449641562,0.0016120011522723,-29.400168425773,0.0,-2.789281215789007,0.0016120011522718,-32.119317655505,0.0016921499432576,-32.166369453016,0.0015160124559903,2.4796666666666667,0.8429497810269205,1.6793333333333331,3.35055597376515,0.3016666666666667,1.072821668933534,4.216666666666667,0.1010362971081849,-6.462000000000001,5.86510596664715,-6.09,6.957640620210274,1.9966666666666668,4.716041277738494,-0.988,2.841494677102176,-0.871,1.5529942047541585,4.465333333333334,1.3095714311687372,0.0434539766666666,0.0004120856178433,0.01993112,2.457458646651126e-05,0.0136793833333333,5.530479304123048e-05,4339.788333333333,50.42961972227566,888.752,0.0,1481.254,0.0,6709.794333333334,50.42961972227566,28.101333333333333,0.1166290415519809,2.9810000000000003,0.0,4.968,0.0,36.05066666666667,0.1163371537099535,26.019,0.3828041274594598,31.289,0.0121243556529828,41.721,0.0,99.029,0.3706804553790156,-0.4171802666666666,0.0032616976351791,-0.3048657333333333,0.0024795508470957,0.1123145666666666,0.0007823043418857,-0.361023,0.0028706155385212,4706.954950666667,6.2750283163962175,108.17964266666668,0.0707570916186735,-1659.972156621331,0.0042779663357136,-1657.898069559106,0.0,-2.0740870622247107,0.0042779663356316,2.3433647536200097,1.039532229382159,1.5981252604707743,2.9232919293695203,0.2776007060724267,0.9752244203408346,3.894991123324129,0.0672990127904878,0.0378931594429681,0.002164657863231,0.0194366110316097,0.000262147751942,0.0128510888789913,0.0001200107813073,-91.45725937267422,0.001742504699941,762.1398796549993,0.6587925491133436,-3800.628253096358,1.6188637838627022,1469.9788094204257,0.9661358209378098,-0.3317682640559443,0.0043468554595118,-0.004313971948747,0.0030816046798979,0.327454292107197,0.0012654794419848,8.910489724245783,3.0562365993933325,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][S][C][Branch1][C][Cl][=C][Ring1][#Branch1][H],"InChI=1S/C5H2Cl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1H,(H,8,9)",[H]OC(=O)c1c(Cl)sc(Cl)c1[H]
119876,[H]OC(=O)c1c(F)c(F)c([H])c(F)c1F,193.999092184,0.0,15.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-43.04903231982399,0.0052496132027476,-39.352613885131,0.0,-3.6964184346930007,0.0052496132027439,-42.95845088875833,0.0050484976700989,-43.00798497810134,0.0051441296317338,-1.2773333333333334,1.5395065226667062,1.4450000000000005,0.9483833613049104,0.3199999999999999,2.1558079691846395,2.7426666666666666,1.5409481929426874,5.649333333333334,7.181427875661869,6.264333333333333,1.8296596222612929,-11.634,3.4595278579598108,2.908333333333333,8.66446572694089,-4.26,3.064438610904124,5.984666666666667,3.966776693151927,0.0317548166666666,7.11510901767037e-05,0.0265017966666666,0.0001639533568833,0.01496718,9.366789044277633e-05,5266.048666666667,9.077147147277708,888.752,0.0,1481.254,0.0,7636.054666666667,9.077147147277492,34.751,0.1801582637571782,2.9810000000000003,0.0,4.968,0.0,42.7,0.1801582637571756,31.34933333333333,0.206788136345712,31.22833333333333,0.0023094010767592,41.676,0.0,104.25333333333332,0.2043143003642495,-0.4521419666666666,0.000806385424802,-0.3182708999999999,0.0060638975510805,0.1338710333333333,0.0052577006973897,-0.3852064333333333,0.0034351343704916,3487.3594470000003,0.3237781952094426,88.60588800000001,0.0072729985563008,-816.8794720584189,0.0035942988508251,-814.0029262120656,0.0,-2.876545846353338,0.0035942988508904,-1.295741411530163,1.4817185285824406,1.2451758594209217,0.8208183077583164,0.2753215507205264,1.8665705806592257,2.47120951119946,1.4665672765370128,0.0316722498060512,0.000127984340915,0.0264769594456382,0.000146895393044,0.014954603169681,0.0001089384047439,-68.52877077182721,0.0027100384871668,812.783189568061,0.5333554336229209,-2739.697740328482,0.6877306588433217,1178.5710912266584,0.156393643453754,-0.3459203916146596,0.0058200800078538,-0.0027821455724222,0.0068757849141233,0.3431382460422374,0.0010609574707317,9.33727206835374,3.642818236446666,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][C][F][=C][Ring1][#Branch2][F],"InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)",[H]OC(=O)c1c(F)c(F)c([H])c(F)c1F
120452,[H]OC(=O)c1c(O[H])c([H])c([H])c([H])c1O[H],154.026608672,0.0,17.0,0.0,11.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-34.31337101716767,1.2455017083706538e-06,-29.984398984675,0.0,-4.328972032492673,1.2455017055579176e-06,-34.18401019061967,5.413450629702993e-06,-34.229898036859666,8.31010543223467e-06,3.4906666666666677,0.052728866224615,0.7233333333333333,1.158206515839612,-0.2433333333333333,1.7645456450127135,3.968,0.0095393920141695,-1.1806666666666663,0.6499425615647378,-2.9913333333333334,5.552442375507677,9.811666666666667,1.3644076858964609,2.8663333333333334,7.976011304739565,2.2823333333333333,1.6343186143874555,-8.631,1.2432686757093174,0.0531128799999999,3.893122140392404e-06,0.0382951733333333,2.8189475577484664e-05,0.0240734733333333,1.6691873272145253e-05,4429.995,1.0169518179344372,888.752,0.0,1481.254,0.0,6800.001333333334,1.0175049549428847,31.53633333333333,0.0068068592855553,2.9810000000000003,0.0,4.968,0.0,39.48533333333333,0.0068068592855562,25.71133333333333,0.0064291005073278,29.879,0.0,40.989,0.0,96.57933333333334,0.0064291005073289,-0.3919653,1.582371637759641e-05,-0.2498351666666665,0.0002500528010907,0.1421301,0.0002590540291136,-0.3209002666666666,0.0001208492587206,3760.064586333333,0.0150602483820668,95.02521766666666,0.0002794142683098,-570.6587938556125,1.6338400203217078e-05,-567.5083708297273,0.0,-3.1504230258852126,1.6338400130663237e-05,3.0686503442928514,0.0442253031314918,0.6316334914300845,0.9930719861540992,-0.2028975100593357,1.513479746096619,3.470236672183883,0.0083517321922033,0.053028145894583,3.995482398508995e-06,0.0358774909978525,2.3970456358807263e-05,0.0230970709910548,1.5942374314988555e-05,-51.811481660340085,0.0002367729319271,605.3280686569811,0.0323408934967494,-1980.1447656786067,0.0664936332457715,855.9773317888163,0.034382285476498,-0.3056053972678422,2.675296315326797e-05,0.0441586951136028,0.000282493125489,0.3497640923814451,0.0003092188126119,9.517570623428456,3.86755900314,[H][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][O][O][H],"InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)",[H]OC(=O)c1c(O[H])c([H])c([H])c([H])c1O[H]
120648,[H]OC(=O)c1c(O[H])nc2nnc([H])n2c1[H],180.028339988,0.0,17.0,0.0,13.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.79191940100467,0.0028034230805567,-34.059826780177985,0.0,-4.732092620826674,0.0028034230805566,-38.67314904577167,0.0028577810769266,-38.719617085457,0.0026775559522094,-7.198666666666667,0.0250066657780151,-3.002333333333333,1.7741393218497057,0.6150000000000001,0.6972969238423471,7.951,0.804538998433265,-10.165666666666668,1.7312972977895305,-10.489666666666666,9.19012145367695,0.6423333333333333,1.4825357780955348,2.2016666666666667,3.998334945115696,2.005333333333333,2.00968961119207,9.523,1.218318923763396,0.06298219,0.000177891552357,0.0196886366666666,0.0001018620740675,0.0149997433333333,4.875610970261393e-05,4404.569666666667,55.08449499934899,888.752,0.0,1481.254,0.0,6774.575666666668,55.08449499934907,32.246,0.2632793193549388,2.9810000000000003,0.0,4.968,0.0,40.195,0.2632793193549388,25.50633333333333,0.3735456241656885,30.840666666666667,0.0057735026918966,41.453,0.0,97.8,0.3793191268575913,-0.3870333333333333,9.55931134200715e-05,-0.3264541333333333,0.0020315310638366,0.0605792,0.0021269712644979,-0.3567437333333333,0.0009680529754787,4589.796538,1.964108427215551,103.90577066666668,0.0208039620345111,-674.9926817206685,0.0030210939522504,-671.8182729846653,0.0,-3.1744087360031017,0.00302109395225,-7.453747546827844,0.0469653408905224,-3.313878473074889,1.536008355442796,0.6847155179892619,0.7286205626265864,8.281059685563246,0.7361783831490005,0.0610211865335171,0.001269328632831,0.0196071794752941,0.0001211485456117,0.0148380395634279,7.0355873112453645e-06,-60.905805218466895,0.0014644463355035,774.7490726070965,0.7960429170841479,-2455.559069795605,1.591847136472092,1066.731173185207,0.794146699174939,-0.3208121302968009,0.0008116681213959,-0.0325257037222644,0.0019484586054844,0.2882864265745364,0.0027601110261964,7.844677268090342,1.64844484288,[H][O][C][=Branch1][C][=O][C][C][Branch1][Ring1][O][H][=N][C][=N][N][=C][Branch1][C][H][N][Ring1][=Branch1][C][=Ring1][N][H],"InChI=1S/C6H4N4O3/c11-4-3(5(12)13)1-10-2-7-9-6(10)8-4/h1-2H,(H,12,13)(H,8,9,11)",[H]OC(=O)c1c(O[H])nc2nnc([H])n2c1[H]
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120742,[H]OC(=O)c1c(S[H])nc([H])c([H])c1[H],155.0040994,0.0,15.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-29.697210945284336,0.0001746520438292,-26.014686980303,0.0,-3.682523964981336,0.00017465204383,-29.589259897884,0.0001439260192586,-29.63338471243633,0.0003326951371319,0.7759999999999999,1.054830792117864,-1.342,2.729753285555308,0.0086666666666666,0.8501554759767964,2.534333333333333,1.8053745687068188,6.136666666666667,0.5613504550041204,-3.295,3.4682910777499627,-7.025333333333333,1.3128161841374952,1.845,0.5243596094284914,-2.07,0.609886054931575,0.8886666666666666,1.179778510286288,0.0515932366666666,0.0010711322056745,0.0411580033333333,8.161974658949298e-05,0.0228930299999999,0.0002372524965095,3798.954,61.64568983310987,888.752,0.0,1481.254,0.0,6168.961,61.64568983311023,27.384,0.1611086589851716,2.9810000000000003,0.0,4.968,0.0,35.333,0.1611086589851751,21.973,0.4305194536835717,29.886333333333337,0.0334863156129979,41.00899999999999,0.0,92.86833333333334,0.3979200087119709,-0.3903069333333333,0.0026576102429312,-0.2955859666666666,0.0049522017591504,0.0947209333333333,0.0076097777459879,-0.3429464333333333,0.001147319686632,4030.687017666666,0.8798202716502853,100.91954333333337,0.0122419786118619,-834.4605754931945,0.0008325286843243,-831.7487648759953,0.0,-2.7118106171991108,0.0008325286843159,0.3308794159559102,0.7751685847336178,-1.336405366021899,2.2427775457944445,-0.1275196376623208,0.6892003659356686,1.9076681932997424,1.874758735899035,0.0482047308935257,0.0034872626566044,0.0392108503368797,0.0008652071671181,0.021591793624961,0.0004676224588565,-59.31662332947168,0.0002896012096212,583.0649260671862,1.6407135742135743,-2300.838435273208,3.335388240246389,942.6359863425364,1.6955409115355418,-0.3093938507660779,0.0021479610411175,-0.001117017664308,0.00381215422238,0.3082768331017699,0.0059600594350761,8.388644216265503,2.5774892053066667,[H][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][S][H][N][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C6H5NO2S/c8-6(9)4-2-1-3-7-5(4)10/h1-3H,(H,7,10)(H,8,9)",[H]OC(=O)c1c(S[H])nc([H])c([H])c1[H]
121713,[H]OC(=O)c1c([H])c(Br)c([H])c(Br)c1O[H],293.8527181880001,0.0,16.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.402688843326,0.0024962684060411,-33.526505248895,0.0,-3.8761835944309984,0.0024962684060416,-37.295457559384,0.002412699904609,-37.347648771257,0.0021953394508151,3.251666666666667,1.646892325968317,-1.719666666666667,0.8597943552578916,0.4479999999999999,0.440241978916141,3.9796666666666662,0.6985945414425547,7.056666666666668,3.2136716281122024,-4.798666666666667,3.673203279609411,-16.400666666666666,5.232876105291747,0.4123333333333333,0.5706893492376858,3.118,3.4150158125549,9.344,2.030830125835246,0.0166391866666666,5.113635921077556e-05,0.0112038933333333,2.261467075447144e-06,0.0066957973333333,6.985778863758612e-06,5461.963333333334,62.7517945586682,888.752,0.0,1481.254,0.0,7831.969333333333,62.7517945586682,35.236,0.1299038105676666,2.9810000000000003,0.0,4.968,0.0,43.185,0.1299038105676666,33.38833333333333,0.4535706486682447,33.525000000000006,0.0034641016151383,42.932,0.0,109.84566666666666,0.4576115528844663,-0.4119805666666666,0.0014625741496872,-0.3102397666666666,0.0043429407160739,0.1017407666666666,0.005805541801015,-0.3611101666666667,0.0014401853781139,6591.8366676666665,4.225114866538234,128.39521966666666,0.031976159968537,-5642.1262567098565,0.0043402821885534,-5639.241048982435,0.0,-2.885207727422312,0.0043402821888158,1.483520224812291,1.4827703072759535,-1.5670795893071112,0.8928246167652786,0.3709923024652533,0.4172036599017353,2.626965075449136,0.0984540021545928,0.012780527740521,0.000234089278643,0.0109600445796413,8.113832977801188e-06,0.0059001809805033,5.238677908731466e-05,-182.30910045772748,0.0015553134859576,1273.228309492678,0.6870570780881412,-10373.296020778316,1.5848027573875203,3640.259324521148,0.8950855352778551,-0.3146006140693402,0.0018463410044183,-0.0054158877824059,0.0039141812805691,0.3091847262869341,0.0057605220642598,8.413349260884281,2.7685086980733336,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][C][Br][=C][Ring1][#Branch2][O][H],"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",[H]OC(=O)c1c([H])c(Br)c([H])c(Br)c1O[H]
122262,[H]OC(=O)c1c([H])c(C([H])([H])O[H])nn1[H],142.037842052,0.0,16.0,0.0,10.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.799128411730337,0.001789096044174,-27.841847614127,0.0,-3.9572807976033353,0.0017890960441767,-31.67475028292267,0.001682491046681,-31.720421618593,0.0016937735440844,0.9156666666666666,1.0977870163803785,-0.3046666666666666,1.4713675045118175,-0.4886666666666666,1.7652405879463948,2.252666666666667,0.7962011889801052,2.9229999999999987,9.255565514867255,-1.0893333333333337,11.636152729030902,-1.247,3.712832746030987,-1.3886666666666667,5.7415121991800495,2.0963333333333334,3.6654109364890224,-1.6753333333333336,7.742267518843129,0.1121836333333333,0.002318967290268,0.0248329733333333,9.977406794018864e-05,0.02070102,7.286552476994947e-05,4154.729666666667,22.53662053932065,888.752,0.0,1481.254,0.0,6524.735666666667,22.536620539320555,27.798,0.0936749699759735,2.9810000000000003,0.0,4.968,0.0,35.74699999999999,0.0936749699759744,25.66,0.3558482822777131,29.71666666666667,0.0147422295916655,40.747,0.0,96.12333333333332,0.3618236218564749,-0.4115947333333333,0.0033169268944813,-0.2838240999999999,0.0033235999052232,0.1277706666666666,4.654807550624024e-05,-0.3477094333333333,0.0033201553372294,3079.595758,2.932174493173079,84.20009166666667,0.0406536021815112,-528.7527125709851,0.0022487465134985,-525.9803256748306,0.0,-2.7723868961544067,0.0022487465134659,1.0833707267433323,1.0607604910906232,-0.3825662171176265,1.260469649886464,-0.3103040543707042,1.3686626937865334,2.053538616950034,0.6214574180533988,0.111229406445787,0.0022701429298359,0.0240904145047895,0.0002034072406902,0.0201681442985294,0.0001154176015983,-47.91083126763357,0.0012615956517778,513.8878859966056,0.0532400143195788,-1739.9811868779816,0.1867696592765535,745.2582827472439,0.1901114071179492,-0.3422610253896685,0.0039596955202429,0.0191874164534451,0.0035703596589337,0.3614484418431137,0.0004361046495993,9.835518130369705,3.476818718933333,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][#Branch2][C][Branch1][C][H][Branch1][C][H][O][H][=N][N][Ring1][O][H],"InChI=1S/C5H6N2O3/c8-2-3-1-4(5(9)10)7-6-3/h1,8H,2H2,(H,6,7)(H,9,10)",[H]OC(=O)c1c([H])c(C([H])([H])O[H])nn1[H]
122525,[H]OC(=O)c1c([H])c(C([H])=O)nn1[H],140.022191988,0.0,14.0,0.0,10.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.758883532047665,2.439532420575564e-07,-27.054882086255,0.0,-3.704001445792672,2.4395324257194213e-07,-30.65791898188233,2.1643706168374417e-06,-30.70213505784967,7.484651544393242e-06,-4.457666666666667,0.0345591280754211,0.8930000000000001,0.136099228506263,0.266,0.1138463877336474,4.557666666666667,0.0015275252316522,-7.903999999999999,1.870018983860859,-14.664666666666667,2.34908095504036,4.463,0.729298292881589,8.652333333333333,4.147226824437427,2.9806666666666666,0.4882359402310866,3.441333333333334,2.433676300031156,0.1559917999999999,4.079056263401652e-05,0.02351552,7.07036066973182e-07,0.0204351366666666,6.852979887127412e-07,3720.936,1.36621850375404,888.752,0.0,1481.254,0.0,6090.942,1.366218503754736,25.116,0.0010000000000012,2.9810000000000003,0.0,4.968,0.0,33.065,0.0010000000000029,22.900333333333336,0.0176162803489656,29.456,0.0,40.705,0.0,93.06066666666668,0.0171561456432719,-0.4106762,6.555150646672644e-06,-0.3031386999999999,1.841765457379683e-05,0.1075374999999999,1.5102648774249617e-05,-0.3569074666666667,1.1566042250211365e-05,2832.4307986666668,0.0038526630184507,81.59145000000001,6.584831052865693e-05,-527.5386972082771,4.556055525599683e-06,-524.9753401761722,0.0,-2.563357032104856,4.55605545040336e-06,-4.28323199922793,0.0165228118962124,0.5838861370630954,0.0951511806516816,0.3812365465006611,0.0364765112691002,4.340442880101224,0.0013115689451071,0.1547039970016318,4.067976351500784e-05,0.0235081343321494,7.102676973974678e-07,0.0204073235247825,6.184989623889113e-07,-47.43991469051763,0.0001226180943446,490.2301815363194,0.0126388368298474,-1690.4990045909644,0.0240844029460737,720.1754920301033,0.0115818308396175,-0.3478095200973801,6.863411486463296e-06,0.0028991853463423,2.0963263987613852e-05,0.3507087054437225,1.4658160541019852e-05,9.543274867311313,2.9262459274999992,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][H][=O][=N][N][Ring1][=Branch2][H],"InChI=1S/C5H4N2O3/c8-2-3-1-4(5(9)10)7-6-3/h1-2H,(H,6,7)(H,9,10)",[H]OC(=O)c1c([H])c(C([H])=O)nn1[H]
122583,[H]OC(=O)c1c([H])c(Cl)c([H])c(Cl)c1O[H],205.953749348,0.0,16.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.34321861893133,0.0019452178935215,-34.394876776349,0.0,-3.948341842582333,0.0019452178935244,-38.23540325948534,0.0019127982422895,-38.285098524793,0.0016964816927298,-0.316,1.858456079653216,-1.274,1.5830574847427368,-0.2346666666666666,0.3740619378302654,2.2903333333333333,0.947198676800878,4.014666666666667,6.656653989305237,-2.4516666666666667,9.976407486331608,-5.252,7.514063680858714,0.1126666666666666,1.157086571235417,-1.284333333333333,1.291248362373921,1.237,0.9899732319613496,0.0238808733333333,0.0002728628689164,0.02138659,0.0001987591736247,0.0112848566666666,3.856129320099485e-06,5165.660000000001,65.49898184704892,888.752,0.0,1481.254,0.0,7535.666,65.49898184704868,34.50133333333333,0.1291368782855339,2.9810000000000003,0.0,4.968,0.0,42.45033333333333,0.1291368782855357,30.71966666666667,0.4560179090050425,32.005,0.0026457513110648,41.868,0.0,104.59266666666667,0.4573558060562067,-0.4045190999999999,0.001299105750122,-0.2964203333333333,0.0045994816515921,0.1080987666666666,0.0058891509034268,-0.3504696999999999,0.0016586065567216,5482.848581666666,1.98978489898401,115.14709466666666,0.0120899659359835,-1414.4260515500182,0.0039394584888276,-1411.5040049668896,0.0,-2.9220465831286524,0.0039394584887548,-0.4723466230979902,1.5854692599839018,-1.0893824799205998,1.3889113279368273,-0.1976209494529657,0.3378345608116641,1.9633888608571732,0.9736299361954684,0.0239265955353776,0.0002877818103815,0.0204012044922507,0.000394555449679,0.0110132920033498,7.690153158841149e-05,-86.69463859126371,0.0016493531605599,853.3877375312533,0.4562868431218724,-3640.361833766354,0.8909542262299267,1459.250588628961,0.4349094249364654,-0.3147136831092608,0.0017510064522624,-0.0020634723253161,0.0038291700388989,0.3126502107839446,0.0055487216654117,8.507649945726232,2.9415187792733324,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][H],"InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",[H]OC(=O)c1c([H])c(Cl)c([H])c(Cl)c1O[H]
122584,[H]OC(=O)c1c([H])c(Cl)c([H])c(Cl)c1[H],189.958834728,0.0,15.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.272387324114,3.4804961329978134e-07,-30.627269825973,0.0,-3.6451174981410017,3.480496102842245e-07,-34.169463794584665,2.0008124726494277e-06,-34.217030691748995,3.25711595664792e-06,0.636,0.014933184523068,1.6053333333333333,0.0689806736219162,0.3379999999999999,0.2771353459954179,1.775,0.0017320508075688,5.197,0.1384052022143673,7.290666666666667,0.3852393195577697,-6.694333333333334,0.4693243370349905,1.535,1.2372728074276909,-1.607,1.3866437898753956,1.4976666666666667,0.5872515077318519,0.02678541,1.8612898753277445e-06,0.0225420866666666,1.2492531101960276e-06,0.0122406799999999,2.497999199359802e-07,4510.701666666667,2.0229884659419004,888.752,0.0,1481.254,0.0,6880.707666666666,2.022988465941273,30.355,0.0010000000000012,2.9810000000000003,0.0,4.968,0.0,38.304,0.0010000000000021,26.727,0.0043588989435398,31.758,0.0,41.628,0.0,100.113,0.0043588989435329,-0.41799,1.4933184523441734e-06,-0.3000965,2.5498823502334075e-05,0.1178935,2.4027692356945527e-05,-0.3590432333333333,1.3464521281271328e-05,4961.950413333333,0.0059450383793501,110.41140566666668,6.803920439039543e-05,-1339.2841832471015,3.6116046269651927e-06,-1336.5273255153843,0.0,-2.756857731717067,3.611604710203612e-06,0.6623958982493464,0.0124000186482298,1.4107803766679066,0.0599298124596848,0.2996513311197293,0.2434206852612367,1.6002683924831065,0.0011649473026674,0.0270819855170213,2.00477218671794e-06,0.021136755232342,1.5439935216871735e-06,0.0118714857647989,2.923578686562792e-07,-80.62076137786536,0.0001454861804382,723.2686887253763,0.0052236967156785,-3277.2719292189454,0.0102251591230619,1295.3470255356897,0.0051274361229348,-0.3379343464044075,7.54458745883e-06,-0.0050324296069575,1.087887937950692e-05,0.3329019167974499,1.8020402090236104e-05,9.05872721874213,3.2080471859,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][H],"InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)",[H]OC(=O)c1c([H])c(Cl)c([H])c(Cl)c1[H]
122587,[H]OC(=O)c1c([H])c(Cl)c([H])c(O[H])c1[H],171.99272170000003,0.0,16.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.29706722344267,5.660985170816633e-05,-30.305834405324003,0.0,-3.991232818118672,5.660985170694214e-05,-34.180946278848666,6.084495416449744e-05,-34.227510759807,4.990186783241903e-05,1.288333333333333,0.4826845070367738,1.5656666666666668,1.8018252782479585,-0.6956666666666665,0.8700254785541245,2.672,0.6469227156314733,8.981,3.276732671427438,7.158,7.548993840241228,-7.141666666666667,3.0439632608383,-3.083333333333333,3.369810429880787,2.878,1.693031600413885,-1.8396666666666668,1.2962057449854687,0.04162255,0.0004870966580669,0.0232719133333333,0.0002174474836215,0.0149264933333333,2.4940389598667314e-05,4420.502,6.355391726715392,888.752,0.0,1481.254,0.0,6790.507999999999,6.355391726714754,30.94666666666667,0.0056862407030789,2.9810000000000003,0.0,4.968,0.0,38.89566666666666,0.0056862407030779,25.58633333333333,0.0228108161479014,31.09133333333333,0.0005773502691885,41.326,0.0,98.00333333333332,0.0237977589981341,-0.4063078,0.0001619482633435,-0.2875931,0.0001121547145687,0.1187147333333333,0.000266710710946,-0.3469504333333333,4.037887236327557e-05,4328.933729666666,0.08084335134844,102.58794233333332,0.0003444856068586,-954.9768368431291,1.824199051431328e-05,-952.017848172556,0.0,-2.9589886705731487,1.824199051394934e-05,1.115166846873296,0.4163990747493548,1.4705128577593791,1.578697314663798,-0.6518320094754001,0.7676251506146164,2.391208119435404,0.6514925645168925,0.0396601982367026,0.0001220723498871,0.0228208195782908,0.0003331334555476,0.014486451303841,0.0001492991904919,-66.2176468957501,0.0003480502452342,650.8695791438012,0.1281147472066793,-2601.761483677928,0.2479968969017708,1062.1401212742223,0.1201924247689604,-0.3195742413216338,0.0001858987476212,0.0057151131039954,9.131480140861726e-05,0.3252893544256292,0.0002682936825895,8.851578739017567,3.230394094626666,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Ring1][O][H],"InChI=1S/C7H5ClO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)",[H]OC(=O)c1c([H])c(Cl)c([H])c(O[H])c1[H]
122663,[H]OC(=O)c1c([H])c(Cl)c([H])c([H])c1O[H],171.99272170000003,0.0,16.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.29585594322833,0.0046826217501622,-30.305834405324003,0.0,-3.990021537904339,0.0046826217501622,-34.179925343339995,0.0045843314600499,-34.22591094986533,0.004517051931011,0.0093333333333332,1.8374347153935384,1.59,2.375323346409916,-2.1750000000000003,3.835791965161823,4.357,2.4777209285954704,1.388,2.1375221636277835,-2.666333333333333,6.848378080489813,-1.629333333333333,7.735760746903522,-1.586,3.934429691835908,0.6839999999999998,6.590508629840341,0.241666666666667,7.454498261676189,0.05640883,0.0003035812110457,0.02138461,6.250131278621284e-05,0.0155163466666666,3.6919573850918e-05,4260.0526666666665,47.98421616879151,888.752,0.0,1481.254,0.0,6630.058666666667,47.98421616879181,30.459666666666667,0.2396462670965963,2.9810000000000003,0.0,4.968,0.0,38.409,0.2391568522957274,24.625,0.3405422147105988,30.834666666666664,0.0051316014394462,41.326,0.0,96.78466666666668,0.3456390217167819,-0.4041706666666667,0.0056859451829342,-0.2927703333333333,0.0051234447438547,0.1114003666666666,0.0086036105451916,-0.3484704666666666,0.0032839005197071,4333.071377,4.064189277776993,102.637604,0.0605828064800556,-954.978317731729,0.005005899559729,-952.017848172556,0.0,-2.960469559173058,0.0050058995597253,-0.0115070386556113,1.6182230797001895,1.4110050384815918,2.3552103952157792,-1.9748007117125836,3.506846350907038,3.956635527534445,2.411958632722493,0.0530742870378929,0.0027569801891383,0.0209085245335668,0.0003181982652925,0.0150045016929713,0.0003072108052693,-66.21882874962296,0.0009393620584978,660.9188219456906,0.9728652035769773,-2621.347192430524,1.6697123804521237,1071.6764724078762,0.7022159813836178,-0.3166919903244624,0.0087941711591931,-0.0002549402269176,0.0050470383019043,0.3164370500975448,0.011403625000458,8.610695145024332,3.0313599375133338,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][O][H],"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",[H]OC(=O)c1c([H])c(Cl)c([H])c([H])c1O[H]
122727,[H]OC(=O)c1c([H])c(F)c([H])c(O[H])c1[H],156.02227224,0.0,16.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.474747782777,5.751324014125748e-06,-30.442649234601003,0.0,-4.032098548176003,5.7513240129640046e-06,-34.357626323310335,7.125109303789777e-06,-34.40286356727433,2.8414799780069404e-06,-1.899333333333333,0.0687046820335653,-2.764666666666667,0.0057735026918961,0.076,0.5458910147639362,3.3843333333333327,0.0005773502691896,10.730666666666666,0.1464934583294878,-3.6786666666666665,0.2146167126142169,-11.755666666666665,0.1050967807943384,-1.9803333333333333,0.5755365612481393,-0.3876666666666666,2.373546362162183,1.0253333333333334,0.150014443749038,0.0525756466666666,8.556479026620387e-07,0.0286439966666666,1.80876569331799e-06,0.0185433,1.3875157656769885e-06,4167.902,2.9812722116578816,888.752,0.0,1481.254,0.0,6537.907999999999,2.9812722116572696,30.072333333333333,0.0090737717258759,2.9810000000000003,0.0,4.968,0.0,38.02133333333334,0.0090737717258716,23.745666666666665,0.0185022521151705,30.437,0.0,41.027,0.0,95.20966666666668,0.0185022521151628,-0.4118552666666666,5.848361593899883e-06,-0.2886532333333333,2.972950274276406e-05,0.1232019666666666,3.5036029074833464e-05,-0.3502542333333333,1.229322306529106e-05,3453.4738366666666,0.0063127140226921,90.76061933333334,8.511364951071065e-05,-594.6575525217963,1.1902912254454591e-05,-591.6436699495594,0.0,-3.013882572237018,1.1902912189078788e-05,-1.806432094149348,0.0540733230222846,-2.094401854381864,0.0023755553780868,0.1118840290741493,0.4262640289712804,2.790218741130202,0.0008754706277113,0.0512959081498296,1.1488655558972294e-06,0.0286302135027351,2.1179385207226598e-06,0.0183758862439821,1.3428276676163397e-06,-52.958954792569386,0.0001581171127419,582.3925472550715,0.0022959329671957,-1968.8968116790345,0.0039530383956703,844.8127821260335,0.0018277641228695,-0.3204090805512829,8.166825085911158e-06,0.0074847575425201,3.338185286158071e-05,0.327893838093803,4.097513746103113e-05,8.922450385905714,3.352497995753333,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Ring1][O][H],"InChI=1S/C7H5FO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)",[H]OC(=O)c1c([H])c(F)c([H])c(O[H])c1[H]
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133466,[H]OC(=O)c1c([H])c([H])c([N+](=O)[O-])c([H])c1[H],167.02185764,0.0,17.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.62944879672867,5.749526066496582e-06,-32.196740382018,0.0,-4.432708414710668,5.749526063345594e-06,-36.50510764844466,9.020102970825702e-06,-36.55250939565567,6.509492630889466e-06,-4.381666666666667,0.0569239258425956,0.2666666666666666,0.6797869764369815,-0.2990000000000001,1.669882331183847,4.640666666666667,0.0025166114784237,-13.275,0.6427620088337511,-0.7903333333333332,4.548990474086897,8.924999999999999,0.7193754235446184,3.624666666666666,10.058053108496363,2.403,0.7599940789243032,4.349666666666667,1.1785891282942218,0.1011062999999999,9.995498986999994e-06,0.0159798433333333,1.598697386416158e-06,0.01380014,6.954854419757317e-07,4571.945333333333,1.8982081901973904,888.752,0.0,1481.254,0.0,6941.951666666667,1.8978162011464232,31.203666666666667,0.004163331998932,2.9810000000000003,0.0,4.968,0.0,39.15266666666667,0.0041633319989305,27.874666666666663,0.0115470053837943,30.661,0.0,41.23,0.0,99.76533333333332,0.0118462370959478,-0.4442586333333333,1.3829798745285412e-05,-0.3389147999999999,3.684725227202477e-05,0.1053438333333332,2.315044995968075e-05,-0.3915867333333333,2.528049313866112e-05,4178.773164333334,0.028610725267614,99.84338466666668,0.000367510997563,-624.6605984582826,1.2630972009003286e-05,-621.5282947326638,0.0,-3.1323037256188777,1.2630972001551676e-05,-3.592126604283567,0.0505153761828204,0.2308358569553279,0.5996626167955941,-0.2724055153075653,1.4649291688357906,3.834445121397432,0.0023857175466662,0.1008907807592406,9.972477590651524e-06,0.0158194291274244,1.5610338483252316e-06,0.0136763909443825,6.808826531199324e-07,-56.3635571045889,0.0002047349093532,656.1816521911135,0.0071044249448615,-2152.602765271461,0.0140807452184781,928.1317731960008,0.0071702675186399,-0.3731029179761558,1.8560444725857416e-05,-0.0443408545048449,4.841888662953176e-05,0.3287620634713108,4.860461467584379e-05,8.946076013943227,2.866553186366665,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][H][=C][Ring1][N][H],"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",[H]OC(=O)c1c([H])c([H])c([N+](=O)[O-])c([H])c1[H]
134087,[H]OC(=O)c1c([H])c([H])c2c(c1[H])OC([H])([H])O2,166.026608672,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.466966262602,5.113561404227965e-06,-31.777695356039995,0.0,-4.689270906562005,5.113561403099336e-06,-36.330656540031335,5.2702500184458535e-06,-36.37657025157467,4.402242338510213e-06,-1.3013333333333332,0.0455009157417005,1.4409999999999998,0.310536632299637,-1.358,0.3237468146561444,2.398333333333333,0.0011547005383794,7.544,0.4739947257090532,6.617999999999999,1.2544668190111683,-4.233666666666667,2.028734663117218,-7.266333333333333,1.76571949452152,3.844,0.2808398119925306,-3.3096666666666668,1.592489351089461,0.08821421,6.111031009581775e-06,0.0191898666666666,1.6280151514457711e-06,0.01581,3.00000000006892e-08,4256.451333333333,1.2647261890754615,888.752,0.0,1481.254,0.0,6626.458,1.2652900853160207,30.802000000000003,0.001999999999998,2.9810000000000003,0.0,4.968,0.0,38.751,0.0019999999999962,24.942,0.0055677643628288,30.479,0.0,41.212,0.0,96.63366666666668,0.0051316014394496,-0.3901446333333333,8.064944719797123e-06,-0.2782732333333333,3.167433240545415e-05,0.1118714333333333,2.4626476267055963e-05,-0.3342089333333333,1.9588091620486747e-05,4354.771949999999,0.0245835694725932,101.83764266666668,0.0003064577186694,-608.714629034133,1.4448303862724156e-05,-605.3064703336887,0.0,-3.4081587004441567,1.444830382617246e-05,-1.4120657383651036,0.0377642405533253,1.193425756102226,0.2595524025263518,-1.0984437987527744,0.2665563708591947,2.17209636743979,0.0014621615742103,0.0870936283044748,5.737460773823862e-06,0.019124463026422,1.4523812680145902e-06,0.0157294137841653,1.0827376862164424e-07,-55.56782753620149,6.115877535731461e-05,674.1679015139672,0.0041061367492029,-2167.140643670136,0.0085456634585947,939.8341400812542,0.0044960399485067,-0.2979796344702369,6.591643155232954e-06,0.0202335635017142,2.7156171087824523e-05,0.3182131979719512,2.183644398938976e-05,8.659026615293953,3.044178321006666,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][O][C][Branch1][C][H][Branch1][C][H][O][Ring1][=Branch2],"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",[H]OC(=O)c1c([H])c([H])c2c(c1[H])OC([H])([H])O2
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135270,[H]OC(=O)c1c([H])c([H])nc(-c2nnn([H])c2[H])c1[H],190.049075432,0.0,20.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-39.980917177139,0.0003810612644149,-34.665778100404,0.0,-5.315139076735001,0.0003810612644196,-39.83159614077967,0.0003683940121313,-39.88200522409333,0.0003787022368384,0.9393333333333334,1.1211201243994031,2.6526666666666667,1.0532579614383808,2.889,2.5839220189471663,4.613333333333333,1.2329316012388254,4.555666666666666,12.3504301274625,-13.818333333333332,9.946215679007436,-5.06,7.240145647706267,-12.666,2.6414486555676224,-0.9443333333333332,3.395615751720641,0.5043333333333332,5.258250786462484,0.05736261,0.0009372073495763,0.01263773,9.978753779906513e-05,0.0103724766666666,4.9089262912916166e-05,5339.608,1.9508108570541909,888.752,0.0,1481.254,0.0,7709.614333333334,1.950234943111364,36.41766666666666,0.0089628864398315,2.9810000000000003,0.0,4.968,0.0,44.36666666666667,0.0089628864398343,32.739333333333335,0.0273007936392585,31.74066666666667,0.0037859388971996,41.615,0.0,106.09466666666668,0.0235867194271141,-0.3747984333333333,0.0003581058130404,-0.2957169,0.0001433256432045,0.0790815666666666,0.0002192186199513,-0.3352576666666667,0.0002497657369082,6058.540972,0.0529765175619792,121.52706466666666,0.0008749413313627,-677.1700547830288,0.0003498769770758,-673.4427780397425,0.0,-3.7272767432863247,0.0003498769770179,1.445141812145389,0.9564951503996212,2.8362067383852128,1.2567457270985265,2.974750744499268,2.484505806253076,4.917615596232192,0.9301158186600936,0.0572022514293878,0.0011565128585455,0.0126262540982908,0.0001080647523458,0.0103608347382483,4.830628409819382e-05,-62.7447366940014,0.0002808238134805,813.4664884689888,0.3634603143328917,-2534.1623487378542,0.688662176983145,1106.2803292631809,0.3253445855440926,-0.3210514606872649,0.0008492180073242,-0.0065398883274897,0.0001217616980558,0.3145115723597751,0.0007284786264616,8.558300200110786,2.1519201431933324,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=N][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Ring1][#C][H],"InChI=1S/C8H6N4O2/c13-8(14)5-1-2-9-6(3-5)7-4-10-12-11-7/h1-4H,(H,13,14)(H,10,11,12)",[H]OC(=O)c1c([H])c([H])nc(-c2nnn([H])c2[H])c1[H]
135457,[H]OC(=O)c1c([H])c([H])nc(N([H])[H])c1[H],138.042927432,0.0,16.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-29.88699874048967,2.8698920103497724e-06,-25.867537035116,0.0,-4.019461705373672,2.869892008924851e-06,-29.76221236232233,1.1476715863981398e-05,-29.80584880791967,2.844435273702229e-05,-1.781,0.1109233969908963,-3.143,0.2789050017479069,0.1416666666666666,1.304016998866707,3.777,0.0124899959967966,-2.0596666666666668,0.1598947570539237,-2.110333333333333,0.1900850686754046,3.475,0.5405034689990434,1.0113333333333332,1.808036596237292,-0.3413333333333334,1.6200970135560813,-1.415,0.388848299469086,0.0938931299999999,2.4310320853487936e-05,0.0319432233333333,9.130921822758452e-06,0.0238457466666666,8.865852092906336e-07,3807.268,7.718847841485036,888.752,0.0,1481.254,0.0,6177.274,7.718847841485073,27.84566666666667,0.0170391705588443,2.9810000000000003,0.0,4.968,0.0,35.794666666666664,0.0170391705588409,21.675666666666668,0.0359072880253198,29.502666666666663,0.0005773502691898,40.662,0.0,91.84066666666666,0.0359072880253161,-0.3735528999999999,6.989041422110853e-05,-0.2822227333333333,0.0001403628274627,0.0913301666666666,7.062806335544761e-05,-0.3278878333333333,0.0001050790337476,3349.3958026666664,0.0415483049515079,90.21222766666666,0.0006036723725127,-491.70815867046434,6.867318376174125e-06,-488.80174572728737,0.0,-2.90641294317688,6.867318384192053e-06,-1.1585640573311573,0.1004434907340224,-2.8670443443662617,0.2417468804829056,0.1563675657461577,1.1598944864918173,3.2448704304575977,0.0103270441281354,0.0931749182430028,0.0002368919966008,0.031313941779626,1.9395172948919173e-05,0.0234675579131899,6.828251912083628e-06,-45.60380226189094,0.0002171888790884,496.6155190708853,0.0145567893759601,-1653.26274996568,0.028422116456951,710.5496512632345,0.0141574163088469,-0.2967016665125672,0.0001733949706822,0.0068454699205721,0.0001431829269181,0.3035471364331393,4.419120744748776e-05,8.259942548336728,2.485221697233333,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][O][H],"InChI=1S/C6H6N2O2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H2,7,8)(H,9,10)",[H]OC(=O)c1c([H])c([H])nc(N([H])[H])c1[H]
135511,[H]OC(=O)c1c([H])c([H])nc([H])c1N([H])[H],138.042927432,0.0,16.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-29.88461384708633,0.0024937541454984,-25.867537035116,0.0,-4.017076811970336,0.0024937541454974,-29.759993997697663,0.0025093186734923,-29.803628555524,0.0024516931505011,0.4423333333333333,0.5414649880955678,3.3479999999999994,1.679139958431101,-0.4626666666666667,0.8056961792967207,3.5413333333333337,1.540974150767408,-4.649666666666667,4.493873867092103,-2.0733333333333333,6.785693062122198,4.501,4.607568447673892,0.3486666666666667,2.654969742451566,-1.3133333333333332,1.3600368867546693,0.1486666666666666,0.300867634240264,0.0797625399999999,5.209892033429874e-05,0.0404814966666666,0.0002029389389282,0.0268588433333333,7.929518291380333e-05,3802.321,42.56645053325442,888.752,0.0,1481.254,0.0,6172.327333333334,42.56697054446487,27.79666666666667,0.1461175326007573,2.9810000000000003,0.0,4.968,0.0,35.745666666666665,0.1461175326007558,21.863,0.2477155626923749,29.311000000000003,0.0069282032302752,40.662,0.0,91.83666666666666,0.2514484705328949,-0.3704223666666666,0.0012930403912226,-0.2820750666666666,0.0005110439348366,0.0883472999999999,0.0017975170736323,-0.3262487333333333,0.0003985062902054,3348.475178666666,1.0733020854061677,90.201191,0.0119850683352261,-491.70177515787736,0.0027189582120947,-488.80174572728737,0.0,-2.90002943058992,0.002718958212062,0.9030387159135312,0.4370812813823043,3.057201661888717,1.4282231662372,-0.353118149335882,0.6993737914130439,3.343512871775634,1.1753074919182982,0.0788594012096177,0.000659573503826,0.0402391324667799,0.0001962856627958,0.0266503386038906,0.0001569289534035,-45.60638231644155,0.0020773138385618,506.5266429937873,0.5084083261690602,-1672.852992647513,1.0511311874777127,720.23807308506,0.542007085822631,-0.2936031760306787,0.0015092406516396,0.0060600659545248,0.0003825364333545,0.2996632419852037,0.0018856200722043,8.154256342956172,2.404053719219999,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=N][C][Branch1][C][H][=C][Ring1][=Branch2][N][Branch1][C][H][H],"InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)",[H]OC(=O)c1c([H])c([H])nc([H])c1N([H])[H]
135596,[H]OC(=O)c1c([H])c2c(Cl)c([H])c(Cl)c([H])c2n1[H],228.96973376,0.0,19.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,-42.016593463895,2.0616689248587902e-06,-37.213169493918,0.0,-4.803423969977,2.061668925101819e-06,-41.882998579656,2.114290726633812e-06,-41.935212883544,5.566332714975981e-06,0.2449999999999999,0.0477200167644564,3.789,0.0741835561293741,0.506,0.4920512168463767,3.858333333333334,0.0026583202716503,-10.110333333333331,0.3391516868108817,11.820833333333333,0.4323921445478245,6.6305000000000005,0.1959885200719673,0.7915,2.07698731339409,1.0871666666666666,0.0459583144454478,3.48,0.2251461747398787,0.0284777833333333,6.241123830422564e-06,0.0105250233333333,1.7385472862906172e-06,0.0076848626666666,6.941534892863665e-07,5803.690166666667,1.0807041068984873,888.752,0.0,1481.254,0.0,8173.696499999999,1.0804902128199985,39.46416666666667,0.0034302575219218,2.9810000000000003,0.0,4.968,0.0,47.41333333333333,0.0033862466931254,34.795833333333334,0.0086120071218412,32.91616666666666,0.0004082482904655,42.182,0.0,109.894,0.0088769364084677,-0.3943063666666666,1.6497353323088785e-05,-0.2941632333333333,2.63646480474394e-05,0.1001431666666666,1.7851349155381117e-05,-0.3442348166666666,2.012355998989349e-05,7590.428658333333,0.0166787838599451,136.911803,0.0001689840229057,-1470.7264443122212,1.1463437440658385e-05,-1467.148433924903,0.0,-3.578010387318159,1.1463437615102655e-05,0.5435601160824469,0.0418709795456649,3.419803815080168,0.0636655384021495,0.4749692169311645,0.43319189383771,3.5181417741742744,0.0031037597016841,0.0279540838116569,5.46762010497483e-06,0.0101583452117291,1.6021178577772863e-06,0.007450823129487,6.591824710377017e-07,-93.22277947755911,0.0001122909050556,1012.6762694351702,0.0251860318351712,-4031.1408426241055,0.0508031696811346,1640.971732353384,0.0257230798204768,-0.2997731831171843,2.4760618646369728e-05,-0.0052408044305422,3.667576961534274e-05,0.294532378686642,2.58879500633222e-05,8.01463836939369,2.7250357654333333,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][N][Ring1][=C][H],"InChI=1S/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)",[H]OC(=O)c1c([H])c2c(Cl)c([H])c(Cl)c([H])c2n1[H]
135598,[H]OC(=O)c1c([H])c2c(Cl)c([H])c([H])c([H])c2n1[H],195.008706112,0.0,19.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.964364628851335,0.0040452612571297,-33.124127122893,0.0,-4.840237505958332,0.0040452612571251,-37.822540988361,0.0039435331610937,-37.871351631757335,0.0038993564967047,-1.141,1.7389861989101585,3.1476666666666677,2.743821119047912,-0.2729999999999999,0.6594186833871178,4.245,0.9396387603754968,-2.759,10.203404872884343,0.8606666666666664,12.762882485290437,0.4763333333333331,7.231087908007572,0.158,2.539979724328524,-0.643,1.5931340182169234,2.2826666666666666,2.9822012563429268,0.04362952,0.0004023497949545,0.0151635366666666,9.879073860101102e-05,0.0112523633333333,2.729163669209481e-05,4974.897666666667,17.520393269939365,888.752,0.0,1481.254,0.0,7344.904333333333,17.519816247133463,35.553333333333335,0.0803077414284202,2.9810000000000003,0.0,4.968,0.0,43.50233333333333,0.0803077414284131,29.281,0.0926984358012571,31.75066666666667,0.0005773502691908,41.699,0.0,102.73066666666666,0.0930017920974202,-0.3883431,0.0041441301294722,-0.2868561666666667,0.0024527860777763,0.1014869333333332,0.0016913762749114,-0.3375996666666666,0.0032984683496031,6237.690671,3.1989684265053824,124.54157466666668,0.0478753861742503,-1011.2731336193898,0.003458747586176,-1007.6622771305696,0.0,-3.610856488820332,0.0034587475860611,-0.6943556376453701,1.6015783045689225,2.776461993378733,2.3658796656127308,-0.269049883561723,0.5834782521532228,3.65087556103817,0.9510184926484976,0.0381291341116084,0.0007056924698913,0.0150863007033037,0.0001014382589937,0.0109276605428933,0.0001106105530114,-72.7440408534104,0.0011866268216303,823.0286052285251,0.5339190838607936,-3017.988949903028,0.7273680808220104,1256.4416504577814,0.1959604991321153,-0.2988061436336124,0.0050058810969753,0.0004953809300513,0.0027051342940562,0.2993015245636638,0.0023008185964918,8.144413505511682,2.7616015377066647,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][Ring1][=C][H],"InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)",[H]OC(=O)c1c([H])c2c(Cl)c([H])c([H])c([H])c2n1[H]
135656,[H]OC(=O)c1c([H])c2c([H])c(Br)c(O[H])c(Br)c2oc1=O,361.8425474280001,0.0,21.0,0.0,17.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-51.96531485875966,0.0102239779815244,-46.44160826374199,0.0,-5.523706595017669,0.0102239779815229,-51.829425107506005,0.0102126105651641,-51.88978532425933,0.0094044735857806,3.800666666666667,0.3120774476525555,0.266,3.016411609843723,0.7563333333333334,0.2599256303894122,4.548666666666667,0.9269370708593616,-25.42633333333333,6.4057144280191975,-6.500333333333334,12.269104381874552,9.840333333333334,6.871052709253027,-0.914,0.7724972491860408,9.866666666666667,3.0312060855925536,15.586333333333334,1.14168486603499,0.01215386,0.0001147310494155,0.0059626566666666,3.3749332339074546e-06,0.0040185436666666,1.7891561595717025e-05,7832.028666666666,218.79671440479504,888.752,0.0,1481.254,0.0,10202.034666666666,218.79671440479504,49.66866666666667,0.6602229421440435,2.9810000000000003,0.0,4.968,0.0,57.61766666666667,0.6602229421440435,48.51866666666667,1.6951006853085002,34.97133333333334,0.0057735026918961,43.549,0.0,127.039,1.7008741869991328,-0.4316085333333333,0.0023778759310219,-0.3432206666666667,0.0044107428289726,0.0883878666666666,0.0020329041721963,-0.3874146,0.0033943037990138,10949.021601333334,4.6236604148058085,164.47491366666665,0.0595725805915271,-5906.611816158038,0.012611568929618,-5902.588706397329,0.0,-4.0231097607090005,0.0126115689301433,5.238784270796636,0.0395922063473484,-0.2070495162316469,2.7596020990333976,0.9263585613922364,0.28871760454338,5.781900441899644,0.2712481271480766,0.0118163512435214,0.0002389215016671,0.0052572971314229,1.5481231010083336e-05,0.003688936002305,2.0263626096272936e-05,-205.6931443057773,0.0069798450334066,1928.5457117419185,2.3073044752777814,-12037.964782946636,4.314786759306711,4408.513470309707,2.0015912983822792,-0.3284016725371481,0.0040010278638496,-0.0442174899123746,0.0060566411938092,0.2841841826247733,0.0020556149844815,7.733049467075758,2.4051575950133333,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][Ring1][O][H][C][Branch1][C][Br][=C][Ring1][O][O][C][Ring1][S][=O],"InChI=1S/C10H4Br2O5/c11-5-2-3-1-4(9(14)15)10(16)17-8(3)6(12)7(5)13/h1-2,13H,(H,14,15)",[H]OC(=O)c1c([H])c2c([H])c(Br)c(O[H])c(Br)c2oc1=O
135659,[H]OC(=O)c1c([H])c2c([H])c(Br)c([H])c(Br)c2oc1=O,345.847632808,0.0,20.0,0.0,16.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-47.889159940381006,0.0090451437017064,-42.674001313366,0.0,-5.215158627015003,0.0090451437017047,-47.758064685598335,0.0090018114783007,-47.81653856753601,0.0083098150110379,-0.9826666666666668,2.212106989576529,3.649333333333333,2.4755010267283937,2.258666666666667,2.0563230128881345,5.286666666666666,1.5546389720231937,-5.883666666666667,11.787618348645893,11.679,9.817216968163637,0.6970000000000004,7.404665758830712,3.249000000000001,10.339262014283223,-16.104333333333333,3.064173678715574,5.1866666666666665,9.006342561402677,0.01227709,0.0001245629989202,0.0063032569999999,1.9923145534722937e-05,0.00419706,1.819160820268496e-05,7207.346,202.96844518052535,888.752,0.0,1481.254,0.0,9577.352333333334,202.96886237630864,45.636,0.5873065638999784,2.9810000000000003,0.0,4.968,0.0,53.58533333333333,0.5867642911198097,44.791,1.6183389632583187,34.863,0.0052915026221269,43.415,0.0,123.06866666666669,1.623193868067942,-0.4326299333333332,0.004700053208564,-0.3458756,0.0059163504434744,0.0867543333333333,0.0017631466681287,-0.3892527666666667,0.0052696944715356,10205.875376666663,4.38134646316139,159.71281633333334,0.0560152437496464,-5831.460549685242,0.0108591808113398,-5827.612026945823,0.0,-3.848522739417907,0.0108591808108894,-2.447171367166812,2.160664971304309,3.5286919075292023,2.154911123102478,2.0340896373522623,1.8557365907827088,5.5366719636647455,0.8003256263582641,0.0114709629418474,0.0002857728609586,0.0054999654554708,2.8626632980959897e-05,0.003743703625222,2.898265613907824e-05,-199.61415141318116,0.0060013811689008,1730.9151097706397,2.2179293107020728,-11540.556607043478,3.970997882479054,4177.807493044297,1.7757807378268555,-0.33621549719366,0.0066282241476936,-0.047925416419447,0.0075171841021736,0.288290080774213,0.0017618317100057,7.844776703979419,2.360706866066667,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][C][Br][=C][Ring1][#Branch2][O][C][Ring1][#C][=O],"InChI=1S/C10H4Br2O4/c11-5-1-4-2-6(9(13)14)10(15)16-8(4)7(12)3-5/h1-3H,(H,13,14)",[H]OC(=O)c1c([H])c2c([H])c(Br)c([H])c(Br)c2oc1=O
135661,[H]OC(=O)c1c([H])c2c([H])c(Br)c([H])c([H])c2n1[H],238.958190532,0.0,19.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.49642960611567,3.172078909385361e-06,-32.689941359166,0.0,-4.806488246949667,3.1720789059818405e-06,-37.354959059747,3.283495562646728e-06,-37.404974787085,1.3012331434845945e-05,3.0796666666666668,0.0471734388542252,0.7456666666666667,0.1520076752448156,1.211666666666667,0.2049886175701795,3.3993333333333333,0.0041633319989321,-13.261333333333331,1.249420799143881,-12.377,2.0920580775877133,9.852666666666666,0.529675686938086,-13.634333333333332,2.9368575609541114,-0.6803333333333333,0.6988306900339547,3.4086666666666665,0.7589606928776569,0.07930266,2.527991495239276e-05,0.0072815029999999,1.2165574380192483e-06,0.0066691813333332,9.071853908610468e-07,5125.238333333334,2.224713539611987,888.752,0.0,1481.254,0.0,7495.245,2.2243372046523766,35.92933333333333,0.0040414518843285,2.9810000000000003,0.0,4.968,0.0,43.87833333333333,0.0040414518843258,30.552333333333333,0.0229419557434266,32.40533333333334,0.0005773502691882,42.309,0.0,105.267,0.0226053091109162,-0.393089,1.4464784823843528e-05,-0.2922404999999999,2.9751638610322247e-05,0.1008485333333332,1.5807065930523708e-05,-0.3426647666666667,2.2000075757450476e-05,6806.119677666667,0.0550964806529245,131.09099666666668,0.000509121138177,-3125.124525186031,2.568347008020637e-06,-3121.53079913834,0.0,-3.5937260476912343,2.5683472335395216e-06,1.773762453033367,0.0242445293101904,0.288807350782866,0.069256896011889,0.591525497898061,0.0904145029005203,1.8943505501742053,0.0055764903408998,0.0768483437044228,2.8478152839449305e-05,0.0063616851374174,1.2536728320649485e-06,0.0058753399636867,9.650811041052112e-07,-120.55128872829016,0.0001588436171929,976.1363938670644,0.0467592498037523,-6271.291486585554,0.0937544814464391,2290.5922538537216,0.0471250528663473,-0.3025428917357065,2.974860585708876e-05,0.0003992611508853,3.4472809730992386e-05,0.3029421528865919,6.800761429854095e-06,8.243480099058209,2.7442297799466653,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][Ring1][=C][H],"InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)",[H]OC(=O)c1c([H])c2c([H])c(Br)c([H])c([H])c2n1[H]
135662,[H]OC(=O)c1c([H])c2c([H])c(Br)c([H])c([H])c2oc1=O,267.93712074000007,0.0,20.0,0.0,15.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-44.317114025973005,0.0091533231105767,-39.019144706068,0.0,-5.297969319905003,0.0091533231105757,-44.17744544223266,0.0091178782269768,-44.231345345012336,0.0083873320527901,-3.7563333333333335,1.346449528698842,0.5640000000000002,2.867694021334912,-0.6726666666666667,2.0093156380552397,4.851,1.0508601238985134,-22.630666666666663,6.28775709878597,17.605666666666668,14.917014927033268,6.314333333333333,3.694046200757825,-4.019666666666667,10.127124089954332,0.003,1.518884129879564,16.316,4.183771145748773,0.0408895466666666,0.0012224070005662,0.006348058,2.8317867733994217e-05,0.0055443139999999,3.6294379000111854e-05,6163.977,206.8023905060093,888.752,0.0,1481.254,0.0,8533.983,206.80239050600892,41.29233333333334,0.6057807634229809,2.9810000000000003,0.0,4.968,0.0,49.24133333333333,0.6057807634229815,37.409333333333336,1.6585744883282558,33.384,0.0219317121994612,42.649,0.0,113.44166666666666,1.6797810373180595,-0.4256097,0.00446484634898,-0.3351576333333332,0.0056638482521456,0.0904520666666666,0.0022419073048039,-0.3803836666666667,0.0049750016988271,7945.295960333333,4.37433119734697,140.43276966666667,0.0607746848805948,-3258.165323849402,0.0110123401566004,-3254.257348143716,0.0,-3.9079757056853546,0.0110123401564302,-4.5437365359502,1.3187482121839156,1.317539776842661,2.638543387449908,-0.6585844646910227,1.8292641830356189,5.512644121947822,0.8283278857418802,0.0401743789766123,0.0008557789302573,0.0058996274840877,4.144317655895844e-05,0.0051959846998237,7.033244520652577e-05,-131.33086354184613,0.0061122293328483,1202.154670190068,2.0050154528018216,-6903.135881955327,3.720957031674832,2574.1579418302085,1.7349882340129343,-0.3316870345420202,0.0067790718663222,-0.0424527278074606,0.0071267854512717,0.2892343067345596,0.0021194432907948,7.870470414276796,2.4613273668933333,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][O][C][Ring1][#C][=O],"InChI=1S/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)",[H]OC(=O)c1c([H])c2c([H])c(Br)c([H])c([H])c2oc1=O
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135792,[H]OC(=O)c1c([H])c2c([H])c([H])c([H])c(Cl)c2n1[H],195.008706112,0.0,19.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.96429241292134,0.0050126992370305,-33.12412712289299,0.0,-4.840165290028341,0.0050126992370275,-37.82247290338533,0.0048845755833315,-37.87135614296367,0.0048788771404297,-1.1976666666666669,1.6344862597566652,-2.5316666666666667,0.8791156541282459,0.072,0.5767677175432064,2.968,1.5302669701721985,0.1239999999999999,10.879044627172002,-6.100666666666666,3.226636380711861,-1.296666666666667,6.687678396374435,0.0033333333333333,0.8489619151253684,1.1,0.3513217898166865,1.172,4.19895070225884,0.0420991799999999,0.0001565216675096,0.0158286766666666,5.810469975254536e-05,0.0115036233333333,1.9205744800275992e-05,4988.258333333333,15.082940241655132,888.752,0.0,1481.254,0.0,7358.264999999999,15.082362911692686,35.53033333333334,0.1210055095164434,2.9810000000000003,0.0,4.968,0.0,43.47933333333333,0.1210055095164382,29.463,0.0138924439894508,31.721666666666668,0.0015275252316545,41.699,0.0,102.88333333333333,0.0119303534454585,-0.3893793666666666,0.0036911403283176,-0.2866907999999999,0.0025146192375785,0.1026885666666665,0.0011766151976467,-0.3380350999999999,0.0031028566724874,6237.131931333333,4.390403689862018,124.54007866666666,0.0621279604069947,-1011.2738259542032,0.0051026588530462,-1007.6622771305696,0.0,-3.611548823633636,0.0051026588530954,-0.7139684861477793,1.5430419928417145,-2.2229002778566085,0.7953730416648777,0.0407998389218577,0.5027020890104067,2.553441319422784,1.2904512028035104,0.0358187327361971,0.0005603068645286,0.0158575080953818,6.449106856199221e-05,0.011000220919719,2.349743130590105e-05,-72.74316229329484,0.0021051372731808,825.5999044600776,0.4381933701526571,-3023.035089896919,0.5571910380894567,1258.9149103830202,0.1222396000907447,-0.3009272603666182,0.0044894650800819,0.0008789801844075,0.0028849059155351,0.3018062405510257,0.0016048161360649,8.212570334130183,2.7942996629933314,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][N][Ring1][=C][H],"InChI=1S/C9H6ClNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)",[H]OC(=O)c1c([H])c2c([H])c([H])c([H])c(Cl)c2n1[H]
135834,[H]OC(=O)c1c([H])c2c([H])c([H])sc2n1[H],167.0040994,0.0,16.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.844930926337668,7.797967952733016e-07,-27.807983351668,0.0,-4.036947574669668,7.797967958387575e-07,-31.727481465901,4.521630639014246e-06,-31.772287410365333,1.5430911298911925e-05,-0.7553333333333333,0.0076376261582597,-0.809,0.1559519156663361,0.954,0.1201998336105338,1.471,0.0017320508075689,3.022,0.0504777178564962,-2.337,0.5302461692459457,-1.4703333333333333,0.2818232306488119,2.930333333333333,0.4106170153967483,0.8466666666666667,0.0440945952848342,-1.5516666666666667,0.2637694700554508,0.0979357,5.382146411980644e-06,0.0190770566666666,1.459360590576462e-06,0.0159669,9.973966111834983e-07,3930.0956666666666,2.7911163238628807,888.752,0.0,1481.254,0.0,6300.102333333333,2.7906068037852654,29.229,0.0049999999999998,2.9810000000000003,0.0,4.968,0.0,37.178,0.0049999999999998,22.69933333333333,0.0335012437580055,30.371333333333336,0.0005773502691903,41.231,0.0,94.30233333333337,0.0335012437580024,-0.3862055,7.801922839932223e-06,-0.2697028333333333,3.680004528981253e-05,0.1165026333333333,3.069109534268102e-05,-0.3279541666666666,2.1731390506222657e-05,4706.133664666667,0.119344433323762,109.17526133333332,0.002348125280584,-872.5227117234308,7.274918293925122e-06,-869.5468643799571,0.0,-2.9758473434737502,7.274918243777684e-06,-0.6527013767516617,0.0050680232225535,-0.5135889691987037,0.0987602783112397,0.5976498379039802,0.0780180097893532,1.0283749032595333,0.0008617807386209,0.086110644475024,1.0407139946270944e-05,0.0190670676534628,1.3129159191000128e-06,0.0156105592949867,1.032646494460437e-06,-63.11296151402445,0.0001724673894338,653.6569747090746,0.0110337122356429,-2492.277762650782,0.0216855459612036,1029.2182581463733,0.0107463859840012,-0.2963439618100965,1.4897689808508938e-05,0.0295789835379208,2.5427828648056936e-05,0.3259229453480174,2.4048446475375125e-05,8.868819635043042,3.1701997566866664,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][C][Branch1][C][H][=C][Branch1][C][H][S][C][=Ring1][#Branch1][N][Ring1][O][H],"InChI=1S/C7H5NO2S/c9-7(10)5-3-4-1-2-11-6(4)8-5/h1-3,8H,(H,9,10)",[H]OC(=O)c1c([H])c2c([H])c([H])sc2n1[H]
135881,[H]OC(=O)c1c([H])c2c(c([H])nn2[H])n1[H],151.0381764,0.0,16.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-32.296338836472,0.0004650157509769,-28.079878432459,0.0,-4.216460404013003,0.0004650157509785,-32.175580993187,0.0004620659630563,-32.219026667074,0.0004756377458901,0.352,0.3931755333181351,0.338,1.6202249843771697,-0.3803333333333333,1.0647672672153916,1.729666666666667,0.007371114795832,-6.740666666666666,3.012350964501536,-1.726666666666666,9.243012189396556,4.3933333333333335,2.3234683844058077,0.1556666666666668,5.40892506264723,-2.4426666666666663,1.127106620215378,2.3473333333333333,1.0014191596595972,0.1256261666666666,0.0001034693352319,0.0227239399999999,2.03810279426725e-05,0.0192431633333333,1.2159450371351058e-05,3622.9413333333337,0.5281537023756776,888.752,0.0,1481.254,0.0,5992.9473333333335,0.5281537023757683,27.540666666666667,0.0280059517483936,2.9810000000000003,0.0,4.968,0.0,35.489666666666665,0.0280059517483947,20.744,0.0281602556806566,29.764666666666667,0.0005773502691913,40.93,0.0,91.439,0.0291032644217024,-0.387596,0.0002073658361447,-0.2760424,0.0001633875148228,0.1115535999999999,5.223571575082127e-05,-0.3318192,0.0001848866679887,3684.680414,0.4889356927360331,94.19118666666668,0.0042160171172975,-545.759840433624,0.0010314001545423,-542.821669630224,0.0,-2.938170803400036,0.0010314001545755,0.8077675834450956,0.3445431149664971,0.2754055112428011,1.378497960898137,-0.3015547685472585,0.9087455441660292,1.6466578677113242,0.0804348478657606,0.1252117449707107,8.715216760551616e-05,0.0226712200649419,1.5575955933157148e-05,0.0191956344035827,9.093000944097096e-06,-50.24681493028635,0.0001986147680946,579.6999147331899,0.078082167642749,-1891.8356193241027,0.1422577265357423,816.629730405944,0.0650467647745994,-0.2992034237070386,0.0002553612368079,0.0170388295731014,0.0001875354593015,0.3162422532801401,0.0004367966226988,8.605394450907205,3.03552963104,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][=C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][N][Ring1][O][H],"InChI=1S/C6H5N3O2/c10-6(11)4-1-3-5(8-4)2-7-9-3/h1-2,8H,(H,7,9)(H,10,11)",[H]OC(=O)c1c([H])c2c(c([H])nn2[H])n1[H]
135914,[H]OC(=O)c1c([H])c2nc([H])sc2n1[H],167.999348368,0.0,15.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.12373620026333,0.0006745461848103,-28.227028377646,0.0,-3.896707822617332,0.0006745461848135,-32.01787832737034,0.0006622541526773,-32.062340240064,0.0006888186722828,-0.1319999999999999,0.2075596299861801,-0.8793333333333333,0.9140887994792044,-2.530333333333333,1.8795266248003333,2.736333333333333,1.9947451800501568,3.0943333333333336,1.308276092166074,-0.0283333333333336,4.26551395887217,0.1743333333333333,1.276131001634759,-2.913333333333334,8.851595129316147,-2.3303333333333334,0.9571156321643344,-3.268666666666667,1.580982711269587,0.0981655033333333,0.000549368961294,0.01935361,5.754943179562991e-05,0.01616627,2.535793564153009e-05,3805.971,2.404875880373151,888.752,0.0,1481.254,0.0,6175.977333333333,2.404397291076076,28.162000000000003,0.0363868107973193,2.9810000000000003,0.0,4.968,0.0,36.111,0.0363868107973219,21.986666666666665,0.058054572027819,30.34233333333334,0.0011547005383806,41.249,0.0,93.57766666666669,0.0570993286592114,-0.3984688999999999,0.0003449382118583,-0.2795815999999999,0.000177284376074,0.1188872999999999,0.0001697460456093,-0.3390252666666666,0.0002608308327888,4373.289094333333,0.2390848886991517,104.27874166666668,0.005752390314756,-888.5426334049529,0.0013327566241666,-885.7686887789322,0.0,-2.773944626020883,0.0013327566242815,-0.1892900104354119,0.1994944991448287,-1.0039146445575808,0.8553735928941937,-2.7636968888908764,1.6712885219462013,3.004884263866826,1.7444818503660502,0.0956860419783047,0.0016488922370455,0.0191368850132323,8.510023514672423e-05,0.0159472188233374,0.0001051182764132,-63.97166000324351,0.0006192762834556,658.307558095211,0.1267692634193298,-2523.598248396814,0.2303725479054209,1040.726187071729,0.1043230250617384,-0.3041899721233925,0.0001335010062712,0.0227793695676666,7.234196043172282e-05,0.3269693416910591,6.136558545202008e-05,8.897293544492086,3.235089875219998,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][N][=C][Branch1][C][H][S][C][=Ring1][=Branch1][N][Ring1][#Branch2][H],"InChI=1S/C6H4N2O2S/c9-6(10)4-1-3-5(8-4)11-2-7-3/h1-2,8H,(H,9,10)",[H]OC(=O)c1c([H])c2nc([H])sc2n1[H]
135921,[H]OC(=O)c1c([H])c2oc(Cl)c([H])c2n1[H],184.987970668,0.0,16.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.712962238313,2.2363494173292507e-06,-32.518175802666995,0.0,-4.194786435645997,2.236349416869017e-06,-36.601048790575,3.637140984528067e-06,-36.64782010952667,7.365452218686627e-06,-0.5023333333333334,0.0140118997046558,-0.3586666666666666,0.0400541300409001,-0.242,0.091016482023862,0.6683333333333333,0.0035118845842842,-5.818666666666666,0.4773985057929421,-8.158666666666667,0.900563342210493,4.301666666666667,0.1584213790286313,-4.922666666666666,1.8570278224446,0.3313333333333333,0.1984296684806315,1.5176666666666667,0.3266226160775358,0.1231208333333333,2.1453748701181804e-05,0.01191345,1.5552170266567242e-06,0.0108624166666666,1.2231244144941184e-06,4381.496666666667,0.3880622802241337,888.752,0.0,1481.254,0.0,6751.503,0.3879793808955276,31.081,0.0026457513110627,2.9810000000000003,0.0,4.968,0.0,39.03,0.0026457513110631,25.902,0.0078102496759074,30.994333333333334,0.0005773502691903,41.542,0.0,98.439,0.007810249675898,-0.3896541,1.8938848961918157e-05,-0.2810379999999999,4.1462754370643904e-05,0.1086160999999999,2.2528204544545616e-05,-0.3353460333333333,3.0256624618928608e-05,4708.063205,0.1360191276662543,106.37050766666668,0.0028680167944649,-1009.0317810425794,6.185530340585456e-06,-1006.0377720754924,0.0,-2.9940089670867565,6.185530345486766e-06,-0.3204120479497272,0.0179922535075887,-0.5661537131857517,0.0557151234167325,-0.3270284186744387,0.1215183908041681,0.7363901991427526,0.0010336566587758,0.122382097791199,0.0001801820519263,0.0113209106820825,2.596301792302421e-06,0.0103661295540008,2.6623466760769837e-06,-70.86020937573899,0.0001149618886429,736.9859241258691,0.0241081092675585,-2846.101737130715,0.047814519251043,1170.951616429203,0.0238178138755096,-0.2856502854967941,5.3709024769304e-06,0.0173315943215947,3.063654228529199e-05,0.3029818798183889,2.5279306245953323e-05,8.244561124490108,2.955596143539998,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][O][C][Branch1][C][Cl][=C][Branch1][C][H][C][=Ring1][#Branch1][N][Ring1][O][H],"InChI=1S/C7H4ClNO3/c8-6-2-3-5(12-6)1-4(9-3)7(10)11/h1-2,9H,(H,10,11)",[H]OC(=O)c1c([H])c2oc(Cl)c([H])c2n1[H]
135927,[H]OC(=O)c1c([H])c2oc([H])c(Cl)c2n1[H],184.987970668,0.0,16.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.712481532438666,9.54198882638103e-07,-32.518175802666995,0.0,-4.194305729771664,9.541988825419553e-07,-36.600492685885335,2.795025738328281e-06,-36.64736610970467,1.3144323486950313e-06,0.0406666666666666,0.0153731367434669,-0.9463333333333334,0.108656952531043,0.3566666666666667,0.2382484697397515,1.0346666666666666,0.0015275252316519,4.652333333333334,0.1618528137949208,4.581333333333333,0.5356886533550375,-4.057,1.2272424373366493,-1.2413333333333332,1.066789732484023,2.2736666666666667,0.8401823214834586,-0.5953333333333334,1.386259114788189,0.0613011233333333,9.706375911396886e-06,0.0155982233333333,1.7579912779455596e-06,0.0124343233333333,8.151278018402501e-07,4374.961333333334,0.1915263254314267,888.752,0.0,1481.254,0.0,6744.967666666666,0.1911055554747607,31.058666666666667,0.0066583281184787,2.9810000000000003,0.0,4.968,0.0,39.007666666666665,0.0066583281184799,25.826000000000004,0.005567764362829,31.28533333333333,0.0005773502691908,41.542,0.0,98.65333333333336,0.0060277137733414,-0.3944507,1.9109421759962088e-05,-0.2828915999999999,3.994658934126065e-05,0.1115591,2.0882768015755445e-05,-0.3386711333333334,2.952783997068532e-05,4699.8916776666665,0.0529347442638714,106.29119266666667,0.0011525451545858,-1009.0298235857418,7.892442576171044e-06,-1006.0377720754924,0.0,-2.992051510249325,7.892442503508155e-06,-0.0035037226622693,0.0104697365889669,-0.6664426579098245,0.0768301777269889,0.2466599393153745,0.1685166117182882,0.7265928256304806,0.0018616279142461,0.0574745733818133,0.0004138935275955,0.0150878851282403,1.027109096338396e-05,0.0119752099046464,3.00649822265288e-05,-70.85987068187985,0.0001349940447779,744.5460924908751,0.0169711326723264,-2861.264743420519,0.0341270530361296,1178.5562759520585,0.0172774134452353,-0.2935321753445816,1.0923591387225547e-05,0.0149994463420406,3.838627257024655e-05,0.3085316216866224,2.8042668352340808e-05,8.395577370363359,3.0356792937400003,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][O][C][Branch1][C][H][=C][Branch1][C][Cl][C][=Ring1][#Branch1][N][Ring1][O][H],"InChI=1S/C7H4ClNO3/c8-3-2-12-5-1-4(7(10)11)9-6(3)5/h1-2,9H,(H,10,11)",[H]OC(=O)c1c([H])c2oc([H])c(Cl)c2n1[H]
135928,[H]OC(=O)c1c([H])c2oc([H])c([H])c2n1[H],151.02694302,0.0,16.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.666187924556,6.294506811103278e-07,-28.429133431642,0.0,-4.237054492914002,6.294506811103278e-07,-32.546124186746674,1.608923529759561e-06,-32.58936390466567,5.24638160149284e-06,-1.227666666666667,0.0068068592855541,0.3103333333333333,0.0116761865920912,-0.0023333333333333,0.0675302401397576,1.2673333333333332,0.002886751345948,4.212666666666666,0.2041086312073387,-9.518333333333333,0.1296508130839656,-3.050333333333333,0.2050178853986485,-0.2933333333333333,2.058054016135955,-0.0646666666666666,0.3939877324655341,-1.1623333333333334,0.0663651514978555,0.1237681666666666,1.0149055785260833e-05,0.0229169166666666,1.7237845959789158e-06,0.0193365933333333,1.0408810370711156e-06,3545.044,1.60661165189368,888.752,0.0,1481.254,0.0,5915.05,1.6066116518932074,27.171333333333337,0.0063508529610849,2.9810000000000003,0.0,4.968,0.0,35.12066666666667,0.0057735026918961,20.309,0.0144222051018573,29.766,0.0,40.93,0.0,91.00566666666668,0.0142945210949238,-0.3849427,7.377669008542478e-06,-0.2721804333333333,1.587996641478153e-05,0.1127622666666666,1.591047872739977e-05,-0.3285615333333333,9.510169994954888e-06,3646.508249666667,0.0247526091014101,93.86049133333334,0.0005728667675192,-549.5827268142813,7.095470560736178e-06,-546.551615281159,0.0,-3.031111533122195,7.095470620827471e-06,-1.036428432701211,0.0086215203080287,0.5057929286291127,0.0117296311365369,0.003121197601589,0.1066710493229337,1.1566084027350911,0.0025136949507719,0.1215321671365897,0.0004128678482457,0.0226817946572612,4.2496528812750805e-06,0.0191978938533299,7.088742870133487e-06,-50.3852337159854,0.0001152526194194,578.0272532169101,0.0074080194464167,-1894.5805434079623,0.0140496539277346,817.362710070855,0.0067378919546485,-0.2856319856912691,1.2425947288473597e-05,0.0231870361395357,1.258081318376176e-05,0.3088190218308049,2.486879236444792e-05,8.403397930646767,3.0684191431733323,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][O][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][N][Ring1][O][H],"InChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)",[H]OC(=O)c1c([H])c2oc([H])c([H])c2n1[H]
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135931,[H]OC(=O)c1c([H])c2sc([H])c(C#N)c2n1[H],191.999348368,0.0,17.0,0.0,13.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.36688633553767,0.0004139050342105,-31.813621120375995,0.0,-4.5532652151616695,0.0004139050342145,-36.24874593694267,0.0004088533776662,-36.29820122928567,0.0004261517136083,1.0506666666666666,0.7320009107462458,-2.2143333333333337,1.774797547139767,0.6583333333333333,0.4942229591321445,2.548,1.9650117047997449,3.393,4.145223878151818,11.538333333333334,8.381493502552711,-8.181666666666667,4.41933867601628,-3.983333333333333,3.939484780188056,5.194,1.008301046315038,4.788,0.3419312796454861,0.0411059333333333,0.0003173499293104,0.0160793966666666,0.0001107792337639,0.01155793,3.180809802550281e-05,5118.833,1.097318549920265,888.752,0.0,1481.254,0.0,7488.839,1.097318549919836,35.264,0.0322335229225763,2.9810000000000003,0.0,4.968,0.0,43.213,0.0322335229225714,30.716,0.0350000000000028,31.725,0.0017320508075684,41.647,0.0,104.08733333333332,0.037072002014098,-0.4020731333333333,0.0002536477150169,-0.2974438,0.0003790878394251,0.1046293666666666,0.0001256881988626,-0.3497584666666666,0.0003163024870805,5941.645148333333,0.8493306565068176,122.09659266666668,0.0101882202731038,-964.6614217208908,0.0009614097093607,-961.3648877868552,0.0,-3.2965339340357027,0.0009614097093354,1.273556228282558,0.6854032241193463,-2.607212476267433,1.552493061639316,0.8021971480664082,0.3931288224363869,3.013769825802468,1.7334600237031954,0.0407939302039172,0.0006265113203719,0.0159365398673306,0.0001301839693917,0.0114649233941315,1.671615856489446e-05,-71.42821529648228,0.0001813637372281,801.127590334588,0.3033259633205171,-2909.3633468171506,0.5768836436278897,1215.0111112991035,0.2743597289752972,-0.3117526307869447,0.0001355004102057,-0.0087859370305273,0.0004328436305003,0.3029666937564173,0.0005677256627043,8.244147890483374,2.8471115481133333,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][S][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][=Ring1][Branch2][N][Ring1][N][H],"InChI=1S/C8H4N2O2S/c9-2-4-3-13-6-1-5(8(11)12)10-7(4)6/h1,3,10H,(H,11,12)",[H]OC(=O)c1c([H])c2sc([H])c(C#N)c2n1[H]
135934,[H]OC(=O)c1c([H])c2sc([H])c([H])c2n1[H],167.0040994,0.0,16.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.847965875161,6.322657924103044e-07,-27.807983351668,0.0,-4.039982523493003,6.322657927464121e-07,-31.730465325841,3.59092504268786e-06,-31.775196282562334,9.779157474358334e-06,-0.8330000000000001,0.0190525588832577,0.286,0.1853537159055625,0.5296666666666666,0.1172404935733952,1.0426666666666666,0.0005773502691895,6.616333333333333,0.6204517171652711,-5.024666666666667,2.829419080541681,-3.235666666666667,1.5618995913096765,-8.15,1.9711790887689524,-2.540666666666666,0.3875181716169365,-3.380333333333333,1.0237286424308611,0.0991162933333333,8.317838260830351e-06,0.0188862866666666,1.5186287674518406e-06,0.0158635666666666,9.295339333952856e-07,3908.534,1.3444288750248037,888.752,0.0,1481.254,0.0,6278.540666666668,1.3450060718579229,29.156666666666663,0.0032145502536649,2.9810000000000003,0.0,4.968,0.0,37.10566666666666,0.0032145502536656,22.537000000000003,0.0147309198626562,30.376,0.0,41.231,0.0,94.144,0.014730919862663,-0.3831189666666666,1.3350780251843818e-05,-0.2763094666666666,1.570169842194059e-05,0.1068095666666666,1.5036400278425898e-05,-0.3297141999999999,1.2485191227999098e-05,4704.751182666667,0.1364471223378852,109.131352,0.0027110912931847,-872.5268904525989,2.6173568229673e-06,-869.5468643799572,0.0,-2.980026072641749,2.617356823735501e-06,-0.6933934332778531,0.0122335285108705,0.1492450148824733,0.1122494956725204,0.3110342937634612,0.0710649777533422,0.7820979438764389,0.0005816816950808,0.094403247350868,6.2561940114794925e-06,0.0188690322145587,1.5511047272385888e-06,0.0157258325171733,9.392856478507734e-07,-63.11332130717728,8.722235043045976e-05,653.0268276955752,0.0099214695845862,-2491.083922551132,0.0201592399076652,1028.6507649088649,0.010340634099678,-0.2907927694586534,2.624023500131032e-05,0.0176226561561298,3.303945048496512e-05,0.3084154256147833,4.6239636274479965e-05,8.392415512574116,2.9064378423933324,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][N][Ring1][O][H],"InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)",[H]OC(=O)c1c([H])c2sc([H])c([H])c2n1[H]
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136708,[H]OC(=O)c1c([H])nc([H])c([H])c1[H],123.0320284,0.0,14.0,0.0,9.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.43846160507867,0.006246521811034,-22.868230109901003,0.0,-3.570231495177669,0.0062465218110346,-26.331068961515,0.0060730828215386,-26.371751412532333,0.0060070995781362,-1.146,1.5406612216837288,-0.0836666666666666,0.0533510387277823,0.6406666666666667,1.220168977368845,1.3726666666666667,1.907300273510528,3.840333333333333,7.895973678611988,8.820666666666666,2.1950859512404826,-4.346666666666667,7.402380450458713,5.469333333333334,6.331967019286609,-1.7563333333333333,0.533276976189047,0.506,0.5345053788316821,0.1329668,0.0009131113130391,0.04164516,0.0002130588911545,0.03190622,0.0001507821886032,2901.293666666667,21.95902216250381,888.752,0.0,1481.254,0.0,5271.3,21.958674003682383,21.749666666666663,0.1700303894406334,2.9810000000000003,0.0,4.968,0.0,29.698666666666668,0.1700303894406323,16.7,0.1318218494787567,28.604,0.0069282032302737,40.319,0.0,85.62333333333333,0.1393173834570973,-0.3860264333333332,0.0058693796370087,-0.2922464,0.0014019602312476,0.0937799999999999,0.0044681489690922,-0.3391363666666667,0.0036354548193222,2689.433331,1.89670923036696,81.219518,0.0443556373080049,-436.3920940648625,0.0064263576418951,-433.7768363256923,0.0,-2.6152577391703367,0.0064263576418828,-0.9351035538501646,1.469022879539232,-0.3263887236463802,0.0284109130238206,0.432110127780978,0.9525924210214812,1.2684371864057702,1.550602948600025,0.1323945526058697,0.0007154630769942,0.0404528858853946,0.000649179768853,0.0311781086910668,9.479588562816198e-05,-40.52539139999749,0.0023637035797818,410.3433356797412,0.0550743536674304,-1405.883096349208,0.3526558672817502,599.6785779812016,0.2934847989175967,-0.348819670616584,0.0053806962013434,0.0021190167303451,0.0015636105888788,0.3509386873469292,0.0038172852909068,9.549532996872228,2.551885092,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][N][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][H],"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",[H]OC(=O)c1c([H])nc([H])c([H])c1[H]
136715,[H]OC(=O)c1c([H])nc([H])nc1[H],124.027277368,0.0,13.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.70896164782067,0.0067515220080813,-23.287275135879003,0.0,-3.421686511941671,0.0067515220080817,-26.613490597257,0.0065614762119932,-26.65423499455967,0.0064871993547365,-0.4156666666666666,1.4806168759450682,-0.0209999999999999,2.7625066515757024,0.4803333333333333,0.615653582246813,2.605,0.7993428551003631,-0.4230000000000002,6.585316697016173,-1.422666666666667,8.914804895976879,-2.952666666666667,3.6817743457921663,-1.6933333333333334,2.501342905987369,-1.3373333333333337,2.87421647294238,3.375666666666667,3.642007184689966,0.1363498333333333,0.0009642637312132,0.0419472266666666,0.0002768900793335,0.03233525,0.0002040629589121,2892.5586666666663,17.69393812392602,888.752,0.0,1481.254,0.0,5262.564666666666,17.69393812392552,20.946666666666665,0.1786962040260881,2.9810000000000003,0.0,4.968,0.0,28.895666666666667,0.1786962040260881,16.852,0.1490402630164072,28.558333333333334,0.0075055534994645,40.343,0.0,85.75366666666666,0.1562380662109408,-0.3906554,0.0058489829098741,-0.3088843666666666,0.0016027961328045,0.0817710999999999,0.0042495275643299,-0.3497698666666666,0.0037249597586193,2458.5643886666667,1.8284610745630865,76.79989166666667,0.0459429598777963,-452.4086897501657,0.0072147130052219,-449.9986607246672,0.0,-2.410029025498583,0.0072147130051562,-0.6291114727320902,1.3889985226215955,-0.0051421995998826,2.373215156080832,0.4030527583208563,0.5264937099731118,2.367649191009216,0.5171145733809586,0.1351683456763351,0.0018552984350706,0.0416966518401965,0.0005199519035606,0.0321234837788388,1.3987368187646133e-05,-41.38749517108319,0.0025630521235967,413.7464605515043,0.0735741748308528,-1434.693090204657,0.3926725181549312,609.9302185527414,0.3151464768417185,-0.3521202254245583,0.0058628550659703,-0.0100120405005241,0.0016986443824269,0.3421081849240341,0.0041672674269371,9.309242663241864,2.225106110539999,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][N][=C][Branch1][C][H][N][=C][Ring1][Branch2][H],"InChI=1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)",[H]OC(=O)c1c([H])nc([H])nc1[H]
136783,[H]OC(=O)c1c([H])nc2sc([H])c([H])n2c1=O,195.99426298800003,0.0,17.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.33878075907433,0.007250593528063,-33.787931699386995,0.0,-4.550849059687337,0.0072505935280615,-38.222455360517,0.0070874100248901,-38.27103764587033,0.0069471671373605,4.241,0.8432953219365085,-0.3393333333333332,1.681360262803107,2.232333333333333,2.4104867419949305,5.2443333333333335,1.6521943993771844,10.315666666666669,4.718611059764656,7.056333333333334,8.591788657394531,-7.718666666666667,8.050654776683281,-5.844,9.882949003207496,7.663333333333333,1.5093556020147576,-2.5973333333333333,4.039704733434529,0.0609961133333333,0.0002431587922188,0.0160359666666666,0.0001402923937115,0.01282609,0.0001031827039769,4933.047666666666,34.51663709478859,888.752,0.0,1481.254,0.0,7303.053666666667,34.51663709478882,34.34,0.2117097069101936,2.9810000000000003,0.0,4.968,0.0,42.289,0.2117097069101936,29.31,0.3019933774108297,31.232333333333333,0.0080829037686523,41.708,0.0,102.25033333333332,0.3085212040254841,-0.4100327666666666,0.0026254578388032,-0.3094617,0.0015962452286538,0.1005711333333333,0.0010545168198437,-0.3597472333333332,0.0021077198825587,5718.418282,3.4852866090362085,118.89269666666668,0.0547210442364988,-1001.7610614061052,0.0073238032874954,-998.5434677343984,0.0,-3.217593671706595,0.0073238032875402,4.1875462923071085,0.7881000493307745,-0.2692441923565837,1.4718267174946875,2.036752236280004,2.110964146752171,5.014958590147878,1.4674552114456596,0.060325265323535,0.0004938878273728,0.0159851428855412,0.0001161640656834,0.0127705120893083,0.0001406628351114,-73.77403149668069,0.0046420268030183,862.210083417282,0.8993910263977987,-3083.746716503121,2.028866674609639,1293.55790152929,1.1407701263614198,-0.3147362776794217,0.0023343282063455,-0.0152504598133051,0.0018621168451878,0.2994858178661165,0.0004783157202565,8.149428384282045,2.736681337586667,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][N][=C][S][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][#Branch1][C][Ring1][N][=O],"InChI=1S/C7H4N2O3S/c10-5-4(6(11)12)3-8-7-9(5)1-2-13-7/h1-3H,(H,11,12)",[H]OC(=O)c1c([H])nc2sc([H])c([H])n2c1=O
136890,[H]OC(=O)c1c([H])nn(C([H])([H])[H])c1[H],126.042927432,0.0,15.0,0.0,9.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.748776554467337,0.0002302448946746,-24.074240663750995,0.0,-3.6745358907163386,0.0002302448946737,-27.629432661228,0.0002051454198672,-27.672639586992,0.0002083820285459,-2.537333333333333,0.315812180470186,-1.393,2.05168881656064,-0.3979999999999999,0.4419309900878191,3.1916666666666664,1.4249018679661185,6.788333333333333,4.323573791822377,5.179333333333333,8.343502641776613,-6.261666666666667,3.3004703200200622,1.6873333333333334,4.232735088962376,-1.208,2.8039593434998302,-0.5266666666666667,1.9551077549161664,0.1518315,0.0024316827897569,0.0348358133333333,0.0002356701755278,0.0284859266666666,7.081639805393689e-05,3508.8583333333336,4.059769615795084,888.752,0.0,1481.254,0.0,5878.864333333334,4.059769615794936,23.803,0.007937253933194,2.9810000000000003,0.0,4.968,0.0,31.752,0.007937253933194,21.783,0.0323573793747271,28.76233333333333,0.0066583281184792,40.391,0.0,90.93633333333332,0.0300055550412466,-0.4022082333333333,0.0014766527192719,-0.2564443666666666,0.0004219490056077,0.1457638666666666,0.0010570671564916,-0.3293262999999999,0.0009486616730953,2696.62763,0.0155325504345345,79.54771033333334,0.0005117483105322,-453.6163616302792,0.0001224512940297,-451.0036462233256,0.0,-2.612715406953517,0.0001224512940758,-2.031713577252653,0.2549332145964168,-1.455733840361842,1.7702602884572545,-0.4010451357423348,0.3953721417032955,2.7257305735414303,1.3500030504504532,0.1488066305620248,0.0057699562058487,0.0324758475905412,0.0001295712639977,0.0267881678597625,0.0001031454426864,-41.84301889265722,0.0007988904644013,432.57820715935486,0.0758142767178412,-1474.2584433747206,0.1404411877670973,629.9129964901667,0.0641730246605261,-0.3400233034580696,0.0004311841379444,0.0443363415938137,0.0002275682131314,0.3843596450518834,0.0002038027385513,10.45896404536482,3.966438881413333,[H][O][C][=Branch1][C][=O][C][C][Branch1][C][H][=N][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Ring1][#Branch2][H],"InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)",[H]OC(=O)c1c([H])nn(C([H])([H])[H])c1[H]
136905,[H]OC(=O)c1c([H])nnc([H])c1[H],124.027277368,0.0,13.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.68189787607133,5.242686968615966e-06,-23.287275135879003,0.0,-3.394622740192333,5.242686968994232e-06,-26.58671738087767,8.962220464010019e-06,-26.62748345809733,1.2488759825138886e-05,2.308666666666667,0.0125033328890074,0.7673333333333333,0.0309892454463371,-0.188,0.1339738780509096,2.443,0.001,2.065333333333333,0.4091483023713203,-12.722333333333331,1.4040075973203738,-4.963666666666666,1.6743184683128034,2.815,4.08819189862707,1.7353333333333332,2.377965587079286,2.898333333333333,1.6761922125261568,0.1380860333333332,1.0426089071872008e-05,0.04140372,4.915190738923612e-06,0.0318609266666666,5.418877497542094e-06,2897.855,0.9021513176846472,888.752,0.0,1481.254,0.0,5267.861666666667,0.9026330003575432,20.997666666666664,0.0037859388971996,2.9810000000000003,0.0,4.968,0.0,28.94666666666667,0.0037859388971996,16.882666666666665,0.0070237691685705,28.573666666666668,0.0005773502691903,40.343,0.0,85.79933333333332,0.0070945988846018,-0.3706945,1.5600961508848672e-05,-0.3161685999999999,4.6715736106822045e-05,0.0545259333333333,4.178424743049881e-05,-0.3434315666666667,2.789271111480648e-05,2457.0680486666665,0.0119221812740076,76.84053166666666,0.000190224428859,-452.37302141106153,2.2766262831623157e-05,-449.9986607246672,0.0,-2.374360686394425,2.2766262772000616e-05,2.6177699434466297,0.0200417011966307,1.1777041830211743,0.0641213145948931,-0.2878619448443321,0.2578558971444198,2.8930789621742536,0.0008559281854466,0.1349536034020825,0.0009341851900845,0.0411706328374681,2.9417550873022335e-05,0.0318388655209169,2.909153455107804e-05,-41.36745817356535,6.046914505845872e-05,412.7085665538566,0.0038347583701257,-1432.6139739701184,0.0072696832500262,608.9045974141931,0.0035012455628903,-0.3186631615358218,3.091645427194086e-05,-0.022156446010605,5.400741225167551e-05,0.2965067155252167,3.196674992294679e-05,8.068362838842884,1.4837269823066668,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][N][=N][C][Branch1][C][H][=C][Ring1][Branch2][H],"InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-7-3-4/h1-3H,(H,8,9)",[H]OC(=O)c1c([H])nnc([H])c1[H]
136907,[H]OC(=O)c1c([H])nsc1[H],128.988449336,0.0,11.0,0.0,8.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-24.382747021031,0.0068445710904501,-21.641128709701,0.0,-2.7416183113299994,0.0068445710904504,-24.307757546786,0.006654630822159,-24.347679427493336,0.0065737739500866,0.4016666666666666,2.0298705213223163,3.051666666666667,0.4491072626147716,0.4106666666666665,1.8431007387913807,3.749,1.0504889337827408,-4.471666666666667,6.728992817155724,-1.47,0.837403128725944,1.5333333333333332,4.173936072022825,0.6736666666666666,0.8582600615974935,0.819,1.1785889868821953,2.938333333333333,2.7291468141771578,0.1572456666666666,0.0008235549850091,0.0394158,7.130908146933107e-05,0.0315333733333333,4.8449002397708486e-05,2583.3446666666664,50.04267583106761,888.752,0.0,1481.254,0.0,4953.350666666666,50.04267583106812,19.03933333333333,0.21883631630361,2.9810000000000003,0.0,4.968,0.0,26.988333333333333,0.218836316303609,15.057,0.1621696642408817,28.504,0.0086602540378444,40.462,0.0,84.02266666666667,0.1702419846375549,-0.4197893666666666,0.0028682483179344,-0.2968919333333333,0.0044562085637157,0.1228974666666666,0.0015879154899847,-0.3583406666666666,0.003662212513404,2475.927373666667,1.9558841164487124,78.40253066666666,0.0484487402656952,-757.1015720860673,0.0070814567522787,-755.1475803694135,0.0,-1.9539917166539076,0.007081456752344,0.0530690005946433,1.863850441900497,2.922807488965673,0.4076282399559654,0.4195561906128187,1.714812620538924,3.560345357928437,0.8056450669787593,0.1568162524484028,0.0016299181414751,0.0375357639644914,0.0005452035612304,0.0303025586652136,0.0003237833718505,-51.37681715125459,0.0027437934433582,416.00933637026986,0.0668593921751262,-1863.7163337784343,0.3968940719850825,741.9860011012507,0.3255662064319189,-0.3620543864273431,0.0042032394812216,0.0016606562077753,0.0056616013947442,0.3637150426351184,0.0014583763022966,9.89719551116126,3.344212124453332,[H][O][C][=Branch1][C][=O][C][C][Branch1][C][H][=N][S][C][=Ring1][=Branch1][H],"InChI=1S/C4H3NO2S/c6-4(7)3-1-5-8-2-3/h1-2H,(H,6,7)",[H]OC(=O)c1c([H])nsc1[H]
136916,[H]OC(=O)c1c([H])oc2c([H])c([H])c(Cl)c([H])c2c1=O,223.98763632,0.0,20.0,0.0,15.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-44.77730535616067,0.0085564323961717,-39.45333046979499,0.0,-5.323974886365676,0.0085564323961681,-44.63704751902867,0.008344294945935,-44.689726504478,0.0079910999093639,2.291,1.0934221508639743,-3.089,0.6358710561112214,2.687333333333333,2.698545040078697,4.860333333333333,2.5450309100938893,-3.489333333333333,6.909003714960162,-1.7753333333333334,5.879974007879059,2.5656666666666665,1.8309894410764185,1.5380000000000005,13.441148165242431,4.463666666666667,1.7601290672372103,0.923666666666667,5.140895674231616,0.04511124,9.277944869420408e-05,0.0096525943333333,9.274009321934705e-05,0.0080385553333333,5.242693502707727e-05,6062.097000000001,89.24172987453751,888.752,0.0,1481.254,0.0,8432.103666666668,89.24202629553768,40.93033333333333,0.3175820104057128,2.9810000000000003,0.0,4.968,0.0,48.879333333333335,0.3175820104057117,36.261,0.7378705848588895,32.50033333333334,0.0049328828623157,42.111,0.0,110.87233333333332,0.7436439560255461,-0.4065033666666666,0.003815889482589,-0.3067217666666667,0.0027855001100939,0.0997816666666666,0.0010459363572098,-0.3566125666666666,0.0032994302907219,7313.896170666667,2.95663846188774,133.74993066666664,0.0441679878909254,-1144.3016840123903,0.0080492631250425,-1140.3888261359457,0.0,-3.912857876445059,0.0080492631249283,1.7895040972798963,1.0460122005005985,-2.814847020496035,0.5930980538072441,2.496233592935821,2.3213172363010424,4.296869836093287,2.274882672644712,0.0428085324737687,0.0010899910814681,0.0096213642849515,8.353044449820117e-05,0.0079418755088711,2.378568491886293e-05,-83.52199714200695,0.0057791587888321,1020.3019823377416,1.304000977815445,-3593.623746529601,2.939786402533405,1512.5528124355824,1.633210655522408,-0.3314028495176427,0.0018318310646437,-0.0136423984971104,0.0042579129898104,0.3177604510205322,0.0024283980444545,8.64670673690011,2.715198844333333,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][Ring1][#C][=O],"InChI=1S/C10H5ClO4/c11-5-1-2-8-6(3-5)9(12)7(4-15-8)10(13)14/h1-4H,(H,13,14)",[H]OC(=O)c1c([H])oc2c([H])c([H])c(Cl)c([H])c2c1=O
136925,[H]OC(=O)c1c([H])sc(C([H])([H])[H])c1[H],142.008850432,0.0,15.0,0.0,9.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.283053670791,2.040458095749828e-05,-23.80234558296,0.0,-3.480708087831006,2.040458095783776e-05,-27.16720083976833,2.1139094020920835e-05,-27.211743485598003,0.0001052180499881,0.914,0.0346554469023268,-1.253,0.1240120961842031,-0.3636666666666667,0.7346307462482995,1.7060000000000002,0.001,10.134666666666666,0.3422869166844283,4.338,0.4726055437677385,-7.432333333333332,1.5384902772956777,2.295666666666667,3.577779805037383,-1.803,3.936187876613615,-2.7023333333333333,1.2200107923019918,0.1036325666666666,8.500784277545258e-06,0.0303198866666666,1.7830404743956152e-06,0.02356044,8.150460109718479e-07,3861.9053333333336,25.16828111598664,888.752,0.0,1481.254,0.0,6231.9113333333335,25.168281115986023,26.250333333333334,0.0161658075373095,2.9810000000000003,0.0,4.968,0.0,34.19933333333333,0.0161658075373104,23.531333333333333,0.239107367793912,29.468000000000004,0.0,40.748000000000005,0.0,93.74766666666666,0.2395857536109658,-0.3987307,3.115830547382794e-05,-0.2756617666666666,2.337313272401529e-05,0.1230689,8.950418984605115e-06,-0.3371962333333333,2.717468184414209e-05,3570.5822663333333,0.0244991048885176,94.38096566666668,0.000393121270515,-780.3729468822527,3.164023028800674e-05,-777.7288409730587,0.0,-2.6441059091938164,3.164023028444268e-05,0.7869778974726213,0.0354289317292915,-1.2549730686682343,0.1265628204206147,-0.3746652514419948,0.7488406228027095,1.649248904272243,0.0010999807675884,0.0934172407127695,1.1245060372601864e-05,0.0297730281392352,2.117612357697573e-06,0.0226733120270512,6.11224730222758e-07,-54.70519051936637,0.0005088587708405,497.5127772461012,0.0136584759875537,-2056.8098428692338,0.0265049412592561,833.6354599892388,0.0133554246307878,-0.3199280801660327,4.4722989380559233e-05,0.0235198447776733,6.540524407931889e-05,0.3434479249437061,2.2133064577187147e-05,9.345698864813166,3.34887706546,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][S][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][#Branch2][H],"InChI=1S/C6H6O2S/c1-4-2-5(3-9-4)6(7)8/h2-3H,1H3,(H,7,8)",[H]OC(=O)c1c([H])sc(C([H])([H])[H])c1[H]
136927,[H]OC(=O)c1c([H])sc(Cl)c1[H],161.954228016,0.0,12.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.153080777596,0.0060779316401786,-25.311126054748,0.0,-2.8419547228480013,0.0060779316401783,-28.07458718145333,0.005903462102431,-28.118369527330668,0.0057583429644987,0.5936666666666668,2.591836093068644,-0.504,1.8266217451897369,-0.2736666666666666,1.128191620839888,2.7103333333333333,1.1506595210284112,-1.644666666666667,10.776940304805132,1.737,3.607230655225696,0.0256666666666672,7.732359299291086,0.6056666666666667,3.3486496283327902,-1.243,1.8940203272404448,1.6193333333333335,3.2452707642557863,0.0876719233333333,0.0013207135796353,0.0227812566666666,0.0001177823799782,0.0180836933333333,1.933862801062493e-05,3517.26,48.55126448404811,888.752,0.0,1481.254,0.0,5887.266333333333,48.55097704818496,24.165333333333333,0.1859094761794921,2.9810000000000003,0.0,4.968,0.0,32.114333333333335,0.1859094761794911,20.817666666666668,0.2964697848572991,30.18133333333333,0.0092376043070355,41.148,0.0,92.14766666666668,0.3051300269284145,-0.4111481999999999,0.0049475490912168,-0.2919599333333333,0.0020367498038132,0.1191882999999999,0.0029108854958585,-0.3515540666666667,0.0034921435141376,3632.647606,3.414997508815061,95.47121533333332,0.0625034560991037,-1200.5350360835398,0.0066340641580151,-1198.411912764772,0.0,-2.123123318767739,0.0066340641578509,0.3859517969166859,2.3798796524746435,-0.7512252242319205,1.5771791511020854,-0.3887025456254531,1.0385702613709449,2.588709697230136,0.6887701154956282,0.0859328999269599,0.0029763248632276,0.0200683268450373,0.0007041053710211,0.0163224556228781,0.0003639588457195,-70.98706958483906,0.0018460813326074,564.7275632185418,0.2275156616547137,-2772.838555017781,0.1143525687309721,1078.5677713251282,0.1104341437853542,-0.328445378736739,0.004496687818937,0.0099542618045047,0.0027543039210608,0.3383996405412437,0.0017423951803591,9.208327978624,3.243280506619997,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][S][C][Branch1][C][Cl][=C][Ring1][#Branch1][H],"InChI=1S/C5H3ClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)",[H]OC(=O)c1c([H])sc(Cl)c1[H]
136936,[H]OC(=O)c1c([H])sc([H])c1[H],127.99320036800002,0.0,12.0,0.0,8.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-24.101280600804,0.0002709104827289,-21.222083683723,0.0,-2.879196917081001,0.0002709104827292,-24.014894292321333,0.0002552387295186,-24.05518081710933,0.0001664937068025,3.239666666666667,1.092383784818016,1.3393333333333337,3.2730110499864398,-0.0526666666666667,2.008856971845764,4.782,0.2953150859675131,-5.307666666666667,5.579862035331459,-6.56,7.4495529396065105,2.263333333333333,4.492046564021051,0.5643333333333332,6.3426370173086,-0.173,2.0730723576373307,3.044666666666666,1.1036133078815842,0.1495385666666666,0.0001967480707232,0.0390997066666666,8.243387248776691e-06,0.0310488,4.328744390698182e-05,2750.081666666667,20.65641763068616,888.752,0.0,1481.254,0.0,5120.088,20.65675673962375,20.47233333333333,0.0480034720966431,2.9810000000000003,0.0,4.968,0.0,28.421333333333333,0.0480034720966444,15.774333333333333,0.1847629111410978,28.577,0.0026457513110634,40.439,0.0,84.79,0.1870721785835708,-0.4202119333333333,0.0009530062399236,-0.2857550333333333,0.0020803207669331,0.1344569,0.0011273912364392,-0.3529834999999999,0.0015166227052236,2712.275796,1.1459765586940958,83.04077,0.0143616167961807,-741.0815985046269,0.0001186640603087,-738.9257559704387,0.0,-2.1558425341883094,0.0001186640602771,3.046000069374436,1.026960444164934,1.371582885701118,2.8722449198549347,-0.043774214056952,1.8498145339088263,4.429318695159316,0.1996612471935442,0.1412547984097158,0.0103950850640339,0.038965847347271,3.0314764416206828e-05,0.0306386774745823,0.000503580040508,-50.51124235954725,0.000636806709669,410.9754217455315,0.096318601706458,-1831.4164474117213,0.1995273924712154,729.8751665872259,0.1037248573035298,-0.3448818693595212,0.0027601180718189,0.0130871468158944,0.0027622683928774,0.3579690161754158,4.736795974580798e-05,9.74083808675571,3.65876048866,[H][O][C][=Branch1][C][=O][C][=C][Branch1][C][H][S][C][Branch1][C][H][=C][Ring1][#Branch1][H],"InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)",[H]OC(=O)c1c([H])sc([H])c1[H]
137020,[H]OC(=O)c1c2c(nn1[H])C([H])([H])C([H])([H])S2,170.014998432,0.0,17.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-33.128832201310665,0.0085298717293331,-29.013993905518003,0.0,-4.114838295792672,0.0085298717293303,-32.99962790436533,0.0082497661470966,-33.04612810814266,0.0079977665635072,-3.3716666666666666,1.845375390898376,1.3096666666666668,3.1367598462957496,-0.1616666666666666,0.2762414402897098,4.409,1.95650479171404,-1.266,8.324293543598762,6.3326666666666656,12.056067614829194,-3.579,6.436962249384409,-0.0086666666666666,2.713963952106464,1.2133333333333332,0.8229224345789421,4.845,3.3143199905863048,0.06045233,0.000250386488653,0.0263972133333333,0.000215473077746,0.01856852,4.382735561267716e-05,4331.792666666667,97.48270638597,888.752,0.0,1481.254,0.0,6701.798666666667,97.48270638597,30.112,0.3832662260100671,2.9810000000000003,0.0,4.968,0.0,38.06133333333333,0.3829168752266408,26.20533333333333,0.59821428713575,30.37766666666667,0.0066583281184789,41.284,0.0,97.868,0.6042822188348753,-0.3737295333333333,0.0077290118646133,-0.2826841333333333,0.0028427503237768,0.0910454,0.0056820090047447,-0.3282068333333333,0.0050831177660303,4625.310251333333,0.6230656425658576,105.44376866666666,0.0312253846466789,-889.7371798908189,0.009296752058296,-886.7736742775902,0.0,-2.963505613228449,0.0092967520582563,-2.747386956364883,1.7010781406211262,0.7453188901412391,2.781353703711194,-0.0784258564809208,0.227334387416044,3.653420231204716,1.6806951053477832,0.0579473069958036,0.0015287747833519,0.02494322434046,0.0002787513677257,0.0176262248916636,0.0001962745349108,-64.3941697807821,0.0038561338561698,695.0435527859551,0.9688536628096416,-2598.498586778274,1.82176002768206,1078.1205714903265,0.8893851441665152,-0.2925902290985485,0.0076783772734801,0.018720120139414,0.0026694491890336,0.3113103492379626,0.006623227506721,8.471190437253895,2.47747279756,[H][O][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][H][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][S][Ring1][N],"InChI=1S/C6H6N2O2S/c9-6(10)4-5-3(7-8-4)1-2-11-5/h1-2H2,(H,7,8)(H,9,10)",[H]OC(=O)c1c2c(nn1[H])C([H])([H])C([H])([H])S2
137022,[H]OC(=O)c1c2c(nn1[H])C([H])([H])OC2([H])[H],154.037842052,0.0,17.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-33.94143595281367,0.0002800361188216,-29.635143985492004,0.0,-4.306291967321669,0.0002800361188174,-33.81055578832066,0.0002679694803978,-33.855895025693,0.0002794338572276,-2.036666666666666,0.8949616379115551,0.9106666666666668,1.695383830680632,-0.0229999999999999,0.4849092698639612,2.6333333333333333,0.989289812609699,2.889,7.250938628894882,0.4343333333333333,7.0346986668466,-5.208666666666666,6.096987480168655,0.1286666666666666,1.194571192241523,-0.783,1.7805670445113828,2.3196666666666665,1.2275969751238935,0.0790022666666666,0.0012900940059675,0.0281518066666666,0.0003910022534888,0.02091919,0.0001243628437275,4006.1013333333335,2.468058818856089,888.752,0.0,1481.254,0.0,6376.108,2.468289286124591,28.019,0.0311769145362386,2.9810000000000003,0.0,4.968,0.0,35.968,0.0311769145362409,24.505666666666663,0.0373139830805209,29.93,0.0034641016151376,40.989,0.0,95.42466666666668,0.0349618840072025,-0.3924479,0.0009822960907995,-0.2885407,0.0002132874351666,0.1039071999999999,0.0011942834713752,-0.3404943333333333,0.0003854841933637,3610.207237666667,0.7387104287028653,90.74194766666666,0.0063522709587479,-566.79883586218,0.0009228169726982,-563.7784251787923,0.0,-3.020410683387695,0.0009228169727313,-2.1875168944811283,0.7779563618458071,0.6505685690437958,1.4543860015060648,-0.0502771154192039,0.4095578326277614,2.592363234987737,0.7900428911838756,0.0780642458588987,0.001992997985374,0.0276128403894385,0.0002715295873119,0.0206231918844658,2.407528435820412e-05,-51.67291912831392,0.0002143609516728,609.1723874261729,0.5389449572493568,-1980.6210075134663,1.057264220402529,856.3307838919313,0.5176497434586498,-0.3247735476791462,0.0008082762644964,0.0135794854962663,0.0002963774303272,0.3383530331754126,0.0011040388340129,9.207059726949424,2.82746038208,[H][O][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][H][C][Branch1][C][H][Branch1][C][H][O][C][Ring1][#Branch2][Branch1][C][H][H],"InChI=1S/C6H6N2O3/c9-6(10)5-3-1-11-2-4(3)7-8-5/h1-2H2,(H,7,8)(H,9,10)",[H]OC(=O)c1c2c(nn1[H])C([H])([H])OC2([H])[H]
137023,[H]OC(=O)c1c2c(nn1[H])C([H])([H])SC2([H])[H],170.014998432,0.0,17.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-33.134409351597334,1.9566132180968518e-06,-29.013993905518003,0.0,-4.120415446079338,1.9566132180968518e-06,-33.005667459576,3.713891987265855e-06,-33.05214424003833,8.24490780969342e-06,3.2566666666666664,0.0230289672658878,-2.2296666666666667,0.0546290520998974,0.0086666666666666,0.6372576663590116,3.981666666666667,0.0015275252316518,5.041,0.0385746030439722,-0.5896666666666667,0.1028315775106719,-7.515666666666665,0.5555954763434747,-0.0616666666666666,0.4996642205855181,0.7723333333333334,2.0435416152682904,2.475,0.5681557884946699,0.0689959733333333,2.573438426178327e-05,0.0222915866666666,7.656202278762504e-06,0.0169563466666666,3.1018918958175967e-06,4280.263,1.3765068107350154,888.752,0.0,1481.254,0.0,6650.269,1.3765068107347278,29.96133333333333,0.0056862407030783,2.9810000000000003,0.0,4.968,0.0,37.91033333333333,0.0056862407030749,26.02933333333333,0.0221208800307172,30.505,0.0,41.284,0.0,97.81866666666669,0.0221885856541847,-0.3596648333333332,8.800189391904837e-06,-0.2904277333333333,4.5462218746255226e-05,0.0692370333333333,4.598372900639092e-05,-0.3250462666666666,2.329513540061851e-05,4608.811454,0.0261692220557922,105.197356,0.0007555124089023,-889.7459975625283,1.2606884959457514e-06,-886.7736742775902,0.0,-2.9723232849376777,1.2606884213588725e-06,2.8491193184016037,0.0170683164803285,-1.5055148080240484,0.0381145185821603,-0.0249404300350685,0.4754831728024132,3.2460066347770424,0.0025121955457015,0.0684696063751617,2.701857720854791e-05,0.0222897210595306,7.761824801052873e-06,0.016923337859095,3.0954337903279995e-06,-64.39316692662,0.0001940812481739,685.5830855971775,0.0209272006470159,-2579.951352571613,0.0422402545603318,1069.0238347933148,0.0214423194623412,-0.2997813266480283,1.3746800073271848e-05,0.0132994081365635,3.767570902434477e-05,0.3130807347845918,4.224228700585029e-05,8.519365106517442,1.8840366088466665,[H][O][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][H][C][Branch1][C][H][Branch1][C][H][S][C][Ring1][#Branch2][Branch1][C][H][H],"InChI=1S/C6H6N2O2S/c9-6(10)5-3-1-11-2-4(3)7-8-5/h1-2H2,(H,7,8)(H,9,10)",[H]OC(=O)c1c2c(nn1[H])C([H])([H])SC2([H])[H]
137223,[H]OC(=O)c1nc(-c2nc([H])c([H])s2)nc(O[H])c1O[H],239.00007664,0.0,21.0,0.0,16.0,0.0,8.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-47.97516993835901,0.001789975967291,-42.348141946343006,0.0,-5.627027992016004,0.0017899759672911,-47.83062823475367,0.0016703024285903,-47.88680586284833,0.0020529024609342,-1.1336666666666666,0.0771513663737287,-4.240333333333333,1.5985075330862015,-1.7653333333333332,0.7290722415051428,4.773666666666666,1.5791292959518333,14.637,3.363253335685554,5.751333333333334,8.899145258581486,-7.211333333333333,7.509337143405757,-2.1456666666666666,2.175739031532351,-8.996333333333334,3.121128214818054,-7.426000000000001,4.759924684278103,0.0284405133333333,0.0010450130520875,0.01063795,0.0004411480949749,0.0078706779999999,9.594417134975372e-05,6984.43,105.00422567211214,888.752,0.0,1481.254,0.0,9354.436,105.00422567211268,45.885333333333335,0.1274728729311952,2.9810000000000003,0.0,4.968,0.0,53.834333333333326,0.1274728729311952,43.053,0.9713799462620172,32.88433333333334,0.0190350553803616,42.299,0.0,118.23566666666666,0.988972362269716,-0.3900372666666666,0.0032756138498506,-0.3022810999999999,0.0057090514895208,0.0877562,0.0028328488258288,-0.3461591666666666,0.0044334335613983,8233.166248,1.7186909144617837,141.57247633333336,0.012560741432487,-1170.2608905023442,0.0016471257165634,-1166.3431560914598,0.0,-3.9177344108841994,0.0016471257166583,-1.319693539240082,0.2012078500697795,-3.799272041942603,1.586636640966598,-1.4932329486748002,0.694802347477385,4.348623204179666,1.5111487886250596,0.0279032533599739,0.0014737161711826,0.0106460131518459,0.0004423939222142,0.0078327160133289,7.631191898040278e-05,-88.63355224209901,0.0007920534844452,1171.2019047700153,3.411776163203572,-3930.134837392176,6.523075503308471,1677.315484692837,3.1147869254148555,-0.3079919128858746,0.0058731338825303,-0.0120110532164836,0.0069891921849767,0.2959808596693908,0.0011174005878672,8.054053564807663,2.38796906068,[H][O][C][=Branch1][C][=O][C][=N][C][Branch1][=C][C][=N][C][Branch1][C][H][=C][Branch1][C][H][S][Ring1][#Branch1][=N][C][Branch1][Ring1][O][H][=C][Ring1][#C][O][H],"InChI=1S/C8H5N3O4S/c12-4-3(8(14)15)10-5(11-6(4)13)7-9-1-2-16-7/h1-2,12H,(H,14,15)(H,10,11,13)",[H]OC(=O)c1nc(-c2nc([H])c([H])s2)nc(O[H])c1O[H]
137483,[H]OC(=O)c1nc(C(=O)O[H])c([H])c([H])c1[H],167.02185764,0.0,17.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.722067383277,0.0092226419355544,-32.196740382018,0.0,-4.525327001259001,0.0092226419355544,-36.59838575597734,0.0091048620561656,-36.64631348266567,0.0086648702822538,2.7433333333333336,3.080256861583679,1.9833333333333327,1.2690131336331132,-2.9440000000000004,1.289500290810359,5.203666666666667,1.5273920038200188,-9.402666666666669,9.881326699048731,-6.784,5.356007001489076,10.068666666666669,7.307966634662019,12.033,5.019653673312532,2.242,3.3123882622663667,-0.6659999999999998,7.459829823796251,0.05972301,0.0008157611312755,0.02140509,0.0007536680212799,0.0159782333333333,8.986860426941954e-05,4757.396333333333,130.56891308934698,888.752,0.0,1481.254,0.0,7127.4023333333325,130.56891308934726,32.20766666666667,0.3986982986336068,2.9810000000000003,0.0,4.968,0.0,40.156666666666666,0.3986982986336056,28.894333333333336,0.8996367785575111,30.748,0.0306431068920904,41.23,0.0,100.87233333333334,0.92988189214186,-0.4062263666666667,0.0084545154339757,-0.3112561333333333,0.003267398476362,0.0949702333333333,0.0051886675209858,-0.3587412333333333,0.0058606425589122,4156.697563333334,3.140341473368527,99.43418033333334,0.0527098176939915,-624.7691328903823,0.0120418101846793,-621.5282947326639,0.0,-3.240838157718372,0.0120418101846615,2.675733301321788,2.792970131111044,2.191645460153183,1.0249423409023457,-2.849792922686643,1.0547776354149698,5.043414811135005,1.3913887729069496,0.0558874609018928,0.0009157384691202,0.0213536536582671,0.0007293002427305,0.0156673625420748,0.0001775025842122,-56.39870397872979,0.004162384991594,662.4074303921749,2.5884420605149883,-2165.9595491006653,5.071964129390464,935.1892822646748,2.4757849077711684,-0.3594858684762938,0.00350223995824,-0.01728259929622,0.0030092443051215,0.3422032691800737,0.0007989557809442,9.31183003896666,2.584273007326667,[H][O][C][=Branch1][C][=O][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][N][H],"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",[H]OC(=O)c1nc(C(=O)O[H])c([H])c([H])c1[H]
137678,[H]OC(=O)c1nc(N([H])N([H])[H])nc([H])c1[H],154.049075432,0.0,17.0,0.0,11.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-33.56374714219134,0.0003160174733534,-29.285888986309,0.0,-4.277858155882337,0.0003160174733528,-33.43334235602267,0.0003304763628252,-33.48133308646501,0.0006669387622337,-0.5713333333333332,1.5506799583838482,0.0416666666666666,0.7696969100453329,-0.3416666666666666,0.7425094836655848,1.6663333333333334,0.2238243358827035,-1.1223333333333334,8.61708827466293,-4.493666666666667,5.205118858713347,0.722,4.640952919390586,2.2736666666666667,2.475151981865625,0.3499999999999999,4.292707653684326,0.4003333333333334,3.981005693707726,0.0785977733333333,0.0130100150194391,0.0249764133333333,0.0028163366752278,0.0188221133333333,0.0006922828276314,4847.842,73.42397213444664,888.752,0.0,1481.254,0.0,7217.848666666666,73.4234407143472,31.514666666666667,0.0609945352743449,2.9810000000000003,0.0,4.968,0.0,39.46366666666666,0.0609945352743473,29.843,0.788190332343654,30.173,0.0294448637286717,40.989,0.0,101.005,0.7647045180983331,-0.3742719333333333,0.0004637562326625,-0.2969174666666667,0.0002880138248995,0.0773544666666666,0.0007393223203267,-0.3355946999999999,0.0001111824176747,3813.641976,0.0627516987180046,95.051424,0.001158322493954,-562.9912268250301,0.0009362260939109,-560.0484795278575,0.0,-2.942747297172749,0.0009362260939175,-0.0393409788355526,1.402889927727734,0.2688311521410549,0.5667566886308797,-0.3758491636920975,0.6883222165533116,1.3101614477768402,0.714798559459576,0.0782254069277762,0.0128516056567797,0.0244878776303762,0.0030330619323187,0.0185084238362195,0.0008496359798049,-51.50875745211092,0.0012147593596165,594.3526087701804,1.7981023564067544,-1945.2084226945385,3.585353445149444,839.3804751132634,1.7869807370511983,-0.3022692981928623,0.0033787293661908,-0.0048414547949694,0.0005614171330297,0.2974278433978928,0.0038209628607816,8.09342801783742,2.1049233342533324,[H][O][C][=Branch1][C][=O][C][=N][C][Branch1][#Branch2][N][Branch1][C][H][N][Branch1][C][H][H][=N][C][Branch1][C][H][=C][Ring1][N][H],"InChI=1S/C5H6N4O2/c6-9-5-7-2-1-3(8-5)4(10)11/h1-2H,6H2,(H,10,11)(H,7,8,9)",[H]OC(=O)c1nc(N([H])N([H])[H])nc([H])c1[H]
137688,[H]OC(=O)c1nc(N([H])[H])c([H])c([H])c1[H],138.042927432,0.0,16.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-29.879604896755662,0.0059857666596927,-25.867537035116,0.0,-4.012067861639669,0.0059857666596922,-29.75502614497733,0.0057468913959626,-29.798975201603,0.0053183355464791,2.926,1.6610875955228848,3.2396666666666665,1.227297980660497,-0.4770000000000001,1.8371926953915316,4.678,1.9381960685131936,11.405,6.547950213616472,-7.575666666666666,7.225371570606824,-8.877666666666668,2.64345689076507,-3.116,1.0150827552470785,1.5063333333333333,2.427798248070324,-2.527333333333333,3.933677965127971,0.08942282,0.0008577341268132,0.0335032633333333,0.0003085869683465,0.0246960433333333,0.0003181230510876,3897.425333333333,109.63766908473264,888.752,0.0,1481.254,0.0,6267.431333333334,109.63766908473244,28.114,0.3516290659203249,2.9810000000000003,0.0,4.968,0.0,36.063,0.3516290659203236,22.36733333333333,0.8962707924133951,29.469,0.0060827625302977,40.662,0.0,92.49866666666668,0.9020428666828092,-0.3720444666666666,0.0033347204280619,-0.2753375999999999,0.0016445335478487,0.0967068666666666,0.0049788262796901,-0.3236910666666666,0.0008457385667766,3356.650056,3.388516167101388,90.331462,0.0626441934180666,-491.7019885046432,0.0058132224596247,-488.80174572728737,0.0,-2.9002427773558,0.0058132224596126,2.6661616383346805,1.5953830694609388,3.115992640127037,1.1332826222020609,-0.5088235457126901,1.5928924795901604,4.378310450104109,1.796544911488125,0.0865973047967583,0.00156375228045,0.0318042122860259,0.0006434525124898,0.0235578504263632,3.649092809761539e-05,-45.60071950584566,0.0016612264599951,498.3785371805499,0.0521878377255311,-1656.913895574757,0.3630501931161553,712.4408732314587,0.3066371536976143,-0.3005497909262191,0.0045621517384754,0.0150040423294251,0.0017433694969798,0.3155538332556442,0.0063051783068575,8.586661578252638,2.6315292316133334,[H][O][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][O][H],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)",[H]OC(=O)c1nc(N([H])[H])c([H])c([H])c1[H]
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138366,[H]OC(=O)c1nc([H])c([H])c([H])c1C(=O)O[H],167.02185764,0.0,17.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.72044880483234,0.0044763726434293,-32.196740382018,0.0,-4.523708422814333,0.0044763726434205,-36.596877931029006,0.0041954652387993,-36.64440679383201,0.0046459396754324,2.3176666666666663,0.84515639578325,-4.588666666666667,4.4662987286267954,0.6856666666666668,2.046560366403428,6.088,3.1004072313165567,6.976333333333334,1.4011938956951435,5.538,9.277528172956416,-7.745333333333334,1.5160950937633606,-5.9366666666666665,5.166144145620922,-1.045,6.392674870506085,0.7686666666666667,1.651293533365081,0.0380493433333333,0.0017204328551946,0.0359891633333333,0.0007040215346374,0.0199854166666666,0.0005754668041106,4671.960333333333,127.6792353726058,888.752,0.0,1481.254,0.0,7041.966666666667,127.67981228970176,31.96933333333333,0.2573020274567075,2.9810000000000003,0.0,4.968,0.0,39.91866666666667,0.2570415011886889,28.345,1.0018088640055056,30.458,0.0528488410468941,41.23,0.0,100.033,0.94896206457371,-0.3937906,0.0002142210773943,-0.3088274666666666,0.0093454284895522,0.0849631,0.0091335519925163,-0.3513090333333333,0.0047787616955999,4160.355478,0.9498875821740262,99.46036033333333,0.0215899377102668,-624.759459477962,0.0019457049746896,-621.5282947326638,0.0,-3.231164745298164,0.0019457049747211,2.1836721943191004,0.8174897219888266,-4.593723150634649,4.047105170857416,0.6269926420923532,1.8305761760902497,5.78441509665459,3.0991815767448543,0.0375980255583017,0.0020482124023988,0.0342473289019406,0.0002848834937407,0.0193436188951636,0.0007726519203872,-56.403400257972095,0.0012329979271303,682.4284100191743,2.220093385209121,-2206.036855912307,4.7901948597823685,955.260526387831,2.5693808805415803,-0.3486879424903531,0.0002742126648736,-0.0129618468519288,0.0090747680955576,0.3357260956384243,0.0088005560444175,9.13557707885542,2.31196489934,[H][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][H],"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",[H]OC(=O)c1nc([H])c([H])c([H])c1C(=O)O[H]
138367,[H]OC(=O)c1nc([H])c([H])c([H])c1[H],123.0320284,0.0,14.0,0.0,9.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.436315756079,9.2852496009226e-06,-22.868230109901003,0.0,-3.5680856461780004,9.28524960124095e-06,-26.328897499229,1.0493117834059682e-05,-26.369593459161333,2.3075393284121742e-05,-1.8206666666666669,0.1241222515640663,-3.455,0.3135267133754315,-0.405,1.3435136768935405,4.086333333333333,0.005033222956847,8.68,0.6370588669816933,-7.447666666666667,0.7919686441604449,-7.673666666666667,1.4643737000278765,-1.505,4.008169657087883,-0.2746666666666666,2.9006213702124817,-1.0063333333333333,0.9683348250131942,0.1339289666666666,1.228712062828102e-05,0.04240378,2.71827537236396e-05,0.0322550733333333,1.80523304128132e-05,2910.1353333333336,2.981280485518555,888.752,0.0,1481.254,0.0,5280.141333333334,2.981280485518832,21.69933333333334,0.0047258156262523,2.9810000000000003,0.0,4.968,0.0,29.64833333333333,0.0047258156262523,16.764333333333333,0.0529748367938345,28.568,0.0,40.319,0.0,85.65199999999999,0.0524213696883285,-0.3792784666666666,3.645741808373353e-05,-0.2900071666666666,0.0001541379360615,0.0892713,0.0001889410490073,-0.3346428333333333,6.021514206023183e-05,2692.780878666667,0.0482835412778019,81.27772633333333,0.0006690996437998,-436.390879398688,4.422607315496299e-05,-433.7768363256923,0.0,-2.6140430729957798,4.422607311774933e-05,-1.793605309821256,0.1157625101268015,-3.2311166947312477,0.2909407498462107,-0.377785679609208,1.244093622613019,3.859670548443575,0.0041218777144808,0.1287158550313698,1.3357276495707051e-05,0.0400083464075192,2.3871609916063197e-05,0.0305648751402555,1.6912525152670085e-05,-40.522428122782834,0.0002355751466821,411.1638993179213,0.0160084357656905,-1407.8674223047126,0.0320274386358821,600.8403471162674,0.0162418616605021,-0.3489356361826805,1.5043435854740493e-05,0.0045066864012907,0.0002024796054205,0.3534423225839713,0.0001883013962961,9.617660416761478,2.42919705282,[H][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][H],"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",[H]OC(=O)c1nc([H])c([H])c([H])c1[H]
138373,[H]OC(=O)c1nc([H])c([H])nc1[H],124.027277368,0.0,13.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.700428950483,0.0009091407263227,-23.287275135879003,0.0,-3.413153814604004,0.0009091407263221,-26.60511157582933,0.0008986043941522,-26.646068792785663,0.0008727460167168,-0.7463333333333333,0.1858341554540857,0.4296666666666666,1.915020974645796,-0.0103333333333333,0.9329106781108968,1.9466666666666663,0.0670919766688487,8.836666666666668,2.2087359129903548,5.854666666666667,7.726246587660357,-8.606666666666667,1.3092785545228076,-1.408,4.971188690846486,0.5193333333333335,4.864777932581644,-0.2296666666666666,1.320515555884645,0.1366121,0.0001132941304746,0.04277281,0.0001918102205306,0.0327909733333333,5.381202127158474e-05,2933.0843333333337,7.608456107078033,888.752,0.0,1481.254,0.0,5303.090666666667,7.608101296206539,20.986,0.0170587221092324,2.9810000000000003,0.0,4.968,0.0,28.935,0.0170587221092324,17.335333333333335,0.1036452282226879,28.52333333333333,0.0037859388972004,40.343,0.0,86.20166666666667,0.1051966412644996,-0.3756281666666667,6.477440338075901e-05,-0.3090245,0.000804490279618,0.0666035999999999,0.0007628252486645,-0.3423263333333333,0.000424581315337,2459.412718333333,0.1430632455674597,76.83256833333333,0.0028986619901929,-452.4016393323549,0.0012843631227108,-449.9986607246672,0.0,-2.402978607687733,0.0012843631227113,-0.7259701031162509,0.1642752710484409,0.3293061176068765,1.658085038195905,0.0049638724493776,0.8159280207406815,1.7096391992722573,0.1045046921289846,0.1358794444537495,0.0001103215387057,0.0417742393754716,0.0002022981584009,0.0321617616856626,4.377738259804345e-05,-41.37867017263383,0.0012200927941978,414.4503298118821,0.2096378278834494,-1436.432876208794,0.4405706049117502,610.9640947895377,0.2308524753220539,-0.342592560979978,0.0010427517846288,-0.0109920197298359,0.0008227540547161,0.3316005412501419,0.001831282274962,9.02331496817411,1.8123772010399992,[H][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][Branch2][H],"InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)",[H]OC(=O)c1nc([H])c([H])nc1[H]
138376,[H]OC(=O)c1nc([H])c2c([H])c([H])c([H])nc2c1O[H],190.037842052,0.0,20.0,0.0,14.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.371164059432,0.0088936285292817,-35.015033099586994,0.0,-5.356130959845008,0.0088936285292828,-40.22290036772068,0.0087464762288429,-40.27183178071933,0.0082454016781986,7.580666666666667,2.0176100548255937,-2.062333333333333,1.7886381225204089,0.354,1.8972941258539755,8.149,2.009179185637757,-13.539,5.664732738620597,13.394333333333334,1.5642967536031436,5.232666666666667,3.3402958451809828,-1.7166666666666668,9.056651938400488,0.5619999999999999,2.0491708079123128,8.306,2.33176263800585,0.0570589633333333,6.36080036892621e-05,0.0164627866666666,0.0001616238133238,0.0129198099999999,0.0001537195120991,5158.509666666666,140.77063018020954,888.752,0.0,1481.254,0.0,7528.516,140.7712075283863,37.19433333333333,0.4898819585709726,2.9810000000000003,0.0,4.968,0.0,45.14333333333334,0.4898819585709771,30.105,1.0574228104216408,31.26533333333333,0.0028867513459475,41.615,0.0,102.985,1.0548232079358133,-0.3868738666666667,0.0002245081141815,-0.3109993,0.0052119142730862,0.0758745333333333,0.0049875893418898,-0.3489365666666666,0.0027181693054946,6025.885290666666,1.4206859645407803,121.41208866666666,0.0019043277904103,-681.0310714525259,0.0108681684731374,-677.1727236906772,0.0,-3.858347761848601,0.0108681684731457,7.647894397129633,2.173517794730912,-1.5976407298635156,1.493569533121747,0.3291198591888301,1.5847121121045769,8.02761924049234,2.1281054406831843,0.057000349317031,7.73336699897399e-05,0.0156100912636678,1.152103683477561e-05,0.0123929545132831,0.0002292418304412,-62.91329076111572,0.0055876562407778,844.1885710201392,0.8572033693937576,-2601.325577598105,1.6707360075185071,1139.0297049666826,0.8080175257959836,-0.3271335001920534,0.0040525069021857,-0.0264654829073644,0.0072036418871652,0.3006680172846889,0.0031511375892204,8.181597685540586,2.064652276346667,[H][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][=C][O][H],"InChI=1S/C9H6N2O3/c12-8-6-5(2-1-3-10-6)4-11-7(8)9(13)14/h1-4,12H,(H,13,14)",[H]OC(=O)c1nc([H])c2c([H])c([H])c([H])nc2c1O[H]
138553,[H]OC(=O)c1nc2c([H])c(C#N)c([H])c([H])c2n1[H],187.0381764,0.0,19.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.707426703045,0.0013666505863519,-33.459767546554,0.0,-5.247659156491004,0.0013666505863509,-38.568715699182,0.0013424828144844,-38.61834401607,0.0013959227992692,4.274,0.4466956458261037,-3.5886666666666662,1.6689560609354976,3.533666666666667,1.513333186490448,6.735666666666667,1.637372997619459,-12.169,4.59635148786513,3.702666666666667,6.641040305052616,7.216000000000001,1.705510773932548,2.658,9.658269151354192,2.299333333333333,1.7028741390171307,4.953,6.029651731236224,0.0827732833333333,0.0010235252091342,0.0114817766666666,3.4938812706406326e-05,0.0100830466666666,1.1547737152071953e-05,5239.150000000001,4.431108100690049,888.752,0.0,1481.254,0.0,7609.156,4.431108100690049,36.61633333333334,0.040278199231509,2.9810000000000003,0.0,4.968,0.0,44.565333333333335,0.040278199231509,31.38433333333333,0.1053059036015243,31.5,0.0078102496759068,41.567,0.0,104.45133333333337,0.1131031977148865,-0.4101663666666666,0.0005157032706249,-0.3082608,0.0003964071013491,0.1019055333333333,0.0009121397060392,-0.3592135999999999,5.967838804792896e-05,5921.758166,0.1054093034464916,120.46172533333332,0.0094279118755693,-659.9796593488168,0.0019584521107024,-656.2159681421091,0.0,-3.763691206707752,0.001958452110653,4.984716710746361,0.395277912192115,-3.543050071383069,1.5073928798752882,3.1771495779573558,1.2924204841852105,7.008216224641608,1.2917091608665967,0.0765819276460511,0.0011265057055279,0.0114734145915769,3.3368140367432483e-05,0.0099803035880278,4.402851484903608e-05,-61.44148281871552,0.001744320727444,782.5821823995248,0.0675309148686385,-2447.788711536661,0.1753573642114909,1066.6779829283962,0.1075906063619615,-0.3353787307012415,0.0006738141969949,-0.0198651038226186,0.000457288366754,0.3155136268786229,0.0002168985816059,8.58556750644496,2.772992229746667,[H][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][O][N][Ring1][=C][H],"InChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-8(11-6)9(13)14/h1-3H,(H,11,12)(H,13,14)",[H]OC(=O)c1nc2c([H])c(C#N)c([H])c([H])c2n1[H]
138563,[H]OC(=O)c1nc2c([H])c(Cl)c([H])c(I)c2c(O[H])c1[H],348.90026870000014,0.0,21.0,0.0,16.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-47.45770597946466,0.0055257131112012,-42.07117794408801,0.0,-5.386528035376661,0.0055257131112042,-47.31460938768234,0.0056949475319727,-47.37282368207567,0.0056085936219459,0.8183333333333334,1.1469072906444242,0.3336666666666668,2.433820522005132,0.81,1.4937673848360729,2.5756666666666668,1.294130724978483,-5.160333333333333,2.797888906538881,-5.1433333333333335,20.686463625601483,-3.575,6.5585613513940695,-2.417333333333333,5.4693050137410815,-1.2923333333333331,2.8983321640787363,8.735333333333333,3.761889064463934,0.0136317666666666,0.000164014254665,0.0068929709999999,8.947486209539322e-05,0.0046015813333333,6.130727961126108e-05,7274.366333333332,26.97455699976017,888.752,0.0,1481.254,0.0,9644.372333333333,26.97455699976056,46.84733333333333,0.0977002217670605,2.9810000000000003,0.0,4.968,0.0,54.79666666666666,0.0973875419821925,44.51533333333333,0.1975002109703527,34.57833333333333,0.0141539158303767,43.428,0.0,122.522,0.1840081519933247,-0.3978715,0.0023103875583978,-0.3137502333333333,0.0011990606045289,0.0841212666666666,0.0035092033032204,-0.3558108666666666,0.0005559141060751,11125.587435,12.337364229657146,168.72194833333333,0.1188203701489518,-1421.639796105944,0.0101220568942835,-1417.6909922405637,0.0,-3.948803865380947,0.010122056894218,1.3952894780843872,1.2179365548470078,2.37450857122508,2.334824019072344,0.5774944921056587,1.4667119861958653,3.420188862036524,1.8486249702014816,0.0136540031285565,0.0001640578080026,0.0053857805133624,0.0001164447717932,0.0038851938936377,7.986551220074697e-05,-97.81247437720144,0.0009501441314956,1328.699485435309,2.27438132558566,-4698.627119326348,4.592964421267952,2046.11375612566,2.329857162516757,-0.3122536719169857,0.0003231351268371,-0.0223262474934518,0.0014067168510335,0.2899274244235337,0.0017296695715491,7.889331116958546,2.2890574357733326,[H][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][I][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][H],"InChI=1S/C10H5ClINO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)",[H]OC(=O)c1nc2c([H])c(Cl)c([H])c(I)c2c(O[H])c1[H]
138678,[H]OC(=O)c1nc2c([H])c([H])c([H])c([H])c2nc1[H],174.04292743200003,0.0,19.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.29018563280667,0.0065196649295294,-31.24742614921099,0.0,-5.042759483595675,0.0065196649295328,-36.14698646017334,0.0063375387722323,-36.19419102054267,0.006256936982868,-3.606666666666667,1.6552946364116972,-1.9473333333333336,0.5787999078553255,-1.446,1.6535972907573355,4.489666666666667,1.980315463084943,-0.8776666666666664,11.26782788887607,-14.640666666666668,1.853177091735524,-1.6466666666666665,7.618276467373269,-4.8406666666666665,6.77103052225681,-0.5079999999999999,1.9839717739927651,2.5240000000000005,3.684526156780543,0.0758546066666666,0.0005134795139373,0.0169178766666666,0.0001103375884879,0.0141161066666666,0.0001141311264876,4620.388666666667,31.515473316029038,888.752,0.0,1481.254,0.0,6990.394666666667,31.515473316029038,33.431333333333335,0.2020725942163708,2.9810000000000003,0.0,4.968,0.0,41.38033333333333,0.2020725942163708,27.130333333333336,0.165868421748484,30.867,0.0051961524227068,41.353,0.0,99.35,0.1706927063468173,-0.3708829333333334,0.0045920794356515,-0.3184791333333333,0.0025938866905347,0.0524037999999999,0.0019997462138982,-0.3446810333333333,0.0035927669870635,5480.629459666667,2.091649667934481,116.72131366666667,0.0378138612195843,-605.8785834921418,0.0069074677260882,-602.1960442391726,0.0,-3.682539252969188,0.0069074677260145,-3.1414269493616143,1.568048160971247,-1.6799812019115663,0.5125313027092411,-1.2349436597012888,1.4280339120398091,3.895551623802865,1.8225639862924548,0.0755568748374598,0.0007343764877542,0.0162201693568764,0.0002114456692948,0.0136233476867423,2.8944209340525047e-05,-56.83396655937178,0.0024023492090586,721.0716828842891,0.111312843924824,-2252.4763976219638,0.5310765088338942,982.3695039331,0.4152231391632822,-0.3384355893005437,0.003022645047518,-0.0325869051992363,0.0027867693077154,0.3058486841013073,0.0002384820268766,8.322570882554315,1.4259807633199992,[H][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][H],"InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)",[H]OC(=O)c1nc2c([H])c([H])c([H])c([H])c2nc1[H]
138680,[H]OC(=O)c1nc2c([H])c([H])c([H])c([H])n2c1[H],162.042927432,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.18557799285167,5.613818436180288e-06,-29.45412977784599,0.0,-4.731448215005676,5.613818439633409e-06,-34.047600793069,4.66495124436004e-06,-34.092673288937,7.65817299067395e-06,-3.4500000000000006,0.0442266887749917,-3.3793333333333333,0.8010133165767804,-3.261,0.8520815688653286,5.904666666666667,0.0023094010767587,6.229,0.3250415358073492,-7.423333333333333,2.5694521465350038,-4.005333333333334,1.8560636662930867,-9.431,2.4305556977777742,-3.22,0.6208067332109084,-2.223333333333333,1.541400769862703,0.1015956,7.71556867638973e-06,0.0192522366666666,7.57979771057846e-07,0.0161866266666666,1.3280185741678316e-06,4035.4936666666663,2.948644151696477,888.752,0.0,1481.254,0.0,6405.499666666667,2.9486441516964854,30.183000000000003,0.0065574385243031,2.9810000000000003,0.0,4.968,0.0,38.132000000000005,0.0065574385243058,23.411,0.0124899959967976,30.312,0.0,41.14,0.0,94.863,0.0124899959967986,-0.3887228333333332,1.7258717603955387e-05,-0.2813128,1.8058515996634925e-05,0.1074100666666666,2.55507990742597e-05,-0.3350178333333333,1.2213244177290315e-05,4703.241000333333,0.0449549015833581,107.705602,0.000893140526455,-567.8243547920985,2.4477187826977424e-05,-564.3979447352109,0.0,-3.426410056887638,2.4477187771588056e-05,-3.1588100908461514,0.0402619738606084,-3.1328101920939617,0.7441165453608147,-3.028770409414318,0.7891491393313295,5.454485921195904,0.0029070490773165,0.0991620822165867,1.3306689195317038e-05,0.0183991672038877,7.029546160506688e-07,0.0155209141910584,9.446462310747584e-07,-53.11911326327842,0.0001617962648016,649.6933217150364,0.0050198227817717,-2059.4966045589704,0.0103829594515143,895.1066480374393,0.0055168784566346,-0.3007034135311671,1.7587169628498035e-05,0.0073165227394004,1.5178753775172208e-05,0.3080199362705676,7.200421896154005e-06,8.381653693832924,2.9227782880933337,[H][O][C][=Branch1][C][=O][C][N][=C][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][#Branch2][C][=Ring1][=N][H],"InChI=1S/C8H6N2O2/c11-8(12)6-5-10-4-2-1-3-7(10)9-6/h1-5H,(H,11,12)",[H]OC(=O)c1nc2c([H])c([H])c([H])c([H])n2c1[H]
138696,[H]OC(=O)c1nc2nc(Cl)c(Cl)nc2n1[H],231.955480664,0.0,16.0,0.0,14.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.823935149152334,0.0013885342327661,-38.470304571852,0.0,-4.353630577300329,0.0013885342327661,-42.72581322678966,0.0013716382751846,-42.77718462598667,0.0014109107561728,2.7116666666666664,0.1313861991737846,-3.1956666666666664,1.7139755929806393,0.9513333333333334,2.464573255826114,4.7763333333333335,1.5859811894639022,5.486666666666667,2.315979346482462,-4.471666666666667,10.05933766872021,-8.237666666666668,5.16087437682156,1.7323333333333333,6.206707205381395,3.754,6.438409197930806,2.751,5.579929390234253,0.05013011,2.526479764413529e-06,0.0089609256666666,4.187724123282419e-07,0.0076020549999999,2.57501456356326e-07,5487.664333333334,3.072116588499516,888.752,0.0,1481.254,0.0,7857.670666666668,3.0726721812344904,36.249,0.0372692903071667,2.9810000000000003,0.0,4.968,0.0,44.198,0.0372692903071667,33.375,0.082456048898791,32.525,0.0,42.22,0.0,108.12033333333332,0.0830321222981442,-0.3993782999999999,0.0001012055828499,-0.3365829666666666,0.0004301021545323,0.0627953333333333,0.0003289750345137,-0.3682902666666667,0.0002706691953904,6479.368273666667,0.4229335032536625,123.835895,0.0149552175845107,-1518.778275829795,0.0018965161105254,-1515.8139071218284,0.0,-2.96436870796659,0.0018965161104926,2.789491355327816,0.1075500020521661,-2.9569924031359243,1.486525209814856,0.8658108695621888,2.2616156672289875,4.581164693236656,1.329536213132728,0.0498370704243092,0.0004670241253235,0.0080172484811997,5.465336791996677e-06,0.0069062069026131,4.864184407164622e-06,-95.79398797688415,0.0017826961823147,1038.7536428251922,0.0050215294715957,-4149.191248826284,0.0538725415854876,1687.461067835259,0.0527795250454243,-0.3329248010745767,0.0004781408500978,-0.0409341890090648,0.0005583223549087,0.2919906120655118,8.321206849077051e-05,7.945473341159469,1.708748933466666,[H][O][C][=Branch1][C][=O][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][N][Ring1][O][H],"InChI=1S/C6H2Cl2N4O2/c7-1-2(8)10-4-3(9-1)11-5(12-4)6(13)14/h(H,13,14)(H,9,10,11,12)",[H]OC(=O)c1nc2nc(Cl)c(Cl)nc2n1[H]
138989,[H]OC(=O)c1nn([H])c(-c2sc([H])c([H])c2[H])c1[H],194.014998432,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.394029860004,0.005155023559097,-32.600586648248,0.0,-4.793443211756002,0.005155023559094,-37.253424934073,0.0050299239354273,-37.30342563268167,0.004874954162539,6.831,0.9505666730955804,-0.838,3.2985893954840755,-2.229,2.9903078436843256,8.132,0.2243011368673809,-16.732666666666667,5.904940417424491,1.8543333333333336,11.685981402232905,9.562666666666669,3.335548580568619,6.446000000000001,9.082592196063851,0.5406666666666667,1.309645880890454,7.169999999999999,3.139199260958119,0.0774348133333333,0.002142778750649,0.0112976666666666,0.0001791263605205,0.0098758893333332,7.775999221533413e-05,5228.948,54.06326383969048,888.752,0.0,1481.254,0.0,7598.954666666666,54.06353564403019,35.98666666666667,0.1830446211537879,2.9810000000000003,0.0,4.968,0.0,43.936,0.1836218941194133,31.954666666666668,0.329842891894512,31.603,0.0034641016151383,41.678,0.0,105.23533333333334,0.3266991480450056,-0.3981888333333332,0.0011945734399079,-0.2864709,0.0008286294226009,0.1117179333333333,0.000365955275045,-0.3423298666666667,0.0010116435999567,6462.405699666667,0.8523909795361106,127.80393533333334,0.0251336975459892,-965.8638235524194,0.0078991725470478,-962.369873285514,0.0,-3.493950266905358,0.0078991725469658,6.598425851513457,0.7576244746934333,-0.6249251850333257,2.664841109240319,-1.975707526324365,2.41790706035616,7.536866189778187,0.2547209106387808,0.0688692766878779,0.0052530857725009,0.0111754052912255,0.0001690898452109,0.00967680094011,0.0001367947416148,-71.88647501203978,0.0022194277250965,820.0853225971244,0.6825185970001724,-2948.834982209027,1.4835289024099976,1234.7815465871324,0.7952606314078878,-0.3089093163760716,0.0003173225106658,0.0010266458539007,0.000729117033801,0.3099359622299723,0.0010463717554391,8.433791442624669,3.040001371106667,[H][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][H][C][Branch1][#C][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H][=C][Ring1][=C][H],"InChI=1S/C8H6N2O2S/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)",[H]OC(=O)c1nn([H])c(-c2sc([H])c([H])c2[H])c1[H]
138998,[H]OC(=O)c1nn([H])c(C([H])([H])C([H])([H])[H])c1F,158.049155684,0.0,18.0,0.0,11.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.12675618304534,5.331867226581701e-05,-30.88035976329,0.0,-4.2463964197553405,5.331867226555178e-05,-34.98450474885767,5.792060613356524e-05,-35.03290634194267,0.0002370348924204,4.083333333333333,1.0018469610341358,-1.5156666666666665,2.0295645674216263,0.7696666666666667,1.1197563723120014,4.875666666666667,0.2609699855028034,1.3513333333333335,5.912502121211741,-7.766000000000001,6.0109243881453045,-0.1433333333333332,3.8553853676815937,-8.893666666666666,6.184932524557833,0.1376666666666664,6.819944965564849,-1.208,2.5349652857583678,0.0793604,0.0005319386822745,0.02358087,7.10358789626764e-05,0.0191439366666666,4.726157988613189e-05,4941.784333333333,22.349004660908843,888.752,0.0,1481.254,0.0,7311.790666666667,22.348504476436343,31.906333333333333,0.0123423390543828,2.9810000000000003,0.0,4.968,0.0,39.85533333333333,0.0123423390543834,30.615,0.3828824885000611,30.18933333333333,0.0015275252316519,41.065,0.0,101.86966666666667,0.3837190812734474,-0.4152769333333333,0.0008067395635105,-0.2737425666666667,7.262433017476264e-05,0.1415343333333333,0.0008630019486265,-0.3445097666666666,0.00037659709682,3708.0693536666654,0.4677460822679614,91.71210766666668,0.0058404188491305,-592.0166677962245,0.000362447906739,-588.918709797283,0.0,-3.0979579989414865,0.0003624479067429,3.886782180862147,0.8110943849053761,-0.9735717623431528,1.7731532499140137,0.8046156437411605,0.6059443538532586,4.41380584869422,0.0088347042986046,0.0735579375271694,0.004273577398395,0.019863033822838,8.182874596885113e-05,0.0166570663086517,4.3307779148607446e-05,-53.24376894289856,0.0005170131811401,617.2477310087675,0.2101711735930895,-2033.493863127184,0.3822779301728021,877.4823033784343,0.1721580061912789,-0.3287818655612259,0.0009361443430079,0.0392791866077176,0.0002790231178213,0.3680610521689436,0.0006597863420538,10.015456514989992,3.8513473580666657,[H][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][H][C][Branch1][S][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][=N][F],"InChI=1S/C6H7FN2O2/c1-2-3-4(7)5(6(10)11)9-8-3/h2H2,1H3,(H,8,9)(H,10,11)",[H]OC(=O)c1nn([H])c(C([H])([H])C([H])([H])[H])c1F
139000,[H]OC(=O)c1nn([H])c(C([H])([H])[H])c1Cl,160.00395508,0.0,15.0,0.0,10.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.788842115797667,0.0005631256412329,-28.163283034776,0.0,-3.625559081021669,0.0005631256412337,-31.67741423045933,0.0005604057952089,-31.724060691612333,0.0006644503244195,-3.965666666666667,0.7208899592401975,0.9706666666666668,1.959559729463058,0.5106666666666666,0.2499926665591079,4.458333333333333,0.0525388744962557,3.1216666666666666,5.329634258871178,-11.421666666666669,8.500873739406636,-3.4890000000000003,4.649621382435349,-1.1776666666666669,4.3792739504777884,1.6820000000000002,1.3552590158342426,0.3673333333333333,1.1943551956320757,0.0579492333333333,1.589203049749396e-05,0.0334981333333333,0.0002837262829442,0.0213128766666666,0.0001126872141519,4360.2553333333335,17.328197550043672,888.752,0.0,1481.254,0.0,6730.262,17.328504869144854,28.036,0.0113578166916006,2.9810000000000003,0.0,4.968,0.0,35.985,0.011357816691607,27.01833333333333,0.2061463881161478,30.046666666666667,0.0132790561913599,41.111,0.0,98.176,0.2194060163258937,-0.4001752666666666,0.0016749572601511,-0.2729537333333333,0.0001094171071328,0.1272215333333333,0.0017839783191881,-0.3365645333333333,0.0007830245866723,3603.109733666666,0.2051293185877989,91.81020966666668,0.0014980054517058,-913.0665043199848,0.0008205357770106,-910.4898030176593,0.0,-2.576701302325811,0.0008205357770762,-3.8755285721032138,0.5840132740982505,0.8726488117322605,1.722325570247457,0.5129902587300929,0.2201928100667511,4.275621862944148,0.0338123729483565,0.0542230513542776,0.0016597726974638,0.0301895590504821,5.276563288700591e-06,0.0194899681950531,0.0002165947702655,-62.319032548357775,0.0004290683364978,602.899117059634,0.9021770300988646,-2449.16041961151,1.7443317018520703,995.5205663239605,0.8425888561770488,-0.3233656305468996,0.0010444324603754,0.0374943922006344,0.0001108351698731,0.3608600227475342,0.0011522843994753,9.819506422992252,3.461876032146667,[H][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][#Branch2][Cl],"InChI=1S/C5H5ClN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)",[H]OC(=O)c1nn([H])c(C([H])([H])[H])c1Cl
139001,[H]OC(=O)c1nn([H])c(C([H])([H])[H])c1F,144.03350562,0.0,15.0,0.0,10.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.96212350761933,1.2723133366970687e-06,-28.300097864053,0.0,-3.6620256435663374,1.2723133367840846e-06,-31.849619763191,5.5593397317052e-06,-31.895070654698667,1.921463693135739e-05,-4.6690000000000005,0.0199749843554378,0.0163333333333333,0.0417412665516193,-0.515,0.1974563242846377,4.7010000000000005,0.0009999999999996,4.246333333333333,1.3544730832812193,-14.273,1.1614973095104442,-4.527,1.4462873158539418,0.5209999999999996,7.877303345688802,-1.548,3.907110953121245,0.281,1.130022566146358,0.0893315699999999,1.0680603915509089e-05,0.03410876,5.3380052454084815e-06,0.0247999166666666,3.5832434097231447e-06,4140.721333333334,4.26483063360489,888.752,0.0,1481.254,0.0,6510.727666666666,4.265382319715027,27.20533333333333,0.0020816659994645,2.9810000000000003,0.0,4.968,0.0,35.154333333333334,0.0020816659994638,25.423,0.0517397332811058,29.448,0.0,40.789,0.0,95.65933333333334,0.0516171806023265,-0.4164342333333333,1.7178571923630736e-05,-0.2741908999999999,3.7501599965841215e-05,0.1422433333333333,2.059328369477925e-05,-0.3453125666666666,2.7286871079999943e-05,2812.560242333333,0.0020725195618292,80.042278,3.605551275623096e-05,-552.7417902143958,1.1742268084018028e-05,-550.1156247946628,0.0,-2.626165419732994,1.1742268166357412e-05,-4.281693756390168,0.0374098192961303,-0.4212778855444709,0.0735238592865337,-0.4528168994330474,0.4100517647089045,4.339591102092174,0.0008598406736058,0.0891459742592745,9.319403691797564e-05,0.0302829066322126,8.367672888279513e-06,0.0227141214086487,5.782962194807317e-06,-49.05625464750892,0.0002034317641009,527.8066866843461,0.0148981398301865,-1802.9478286419628,0.0297384883044971,771.4619557849352,0.0149659186307158,-0.3303191159136787,2.4932053970068186e-05,0.0386909221591089,4.368857810527212e-05,0.3690100380727877,2.004645772052288e-05,10.041279750013857,3.870640240666668,[H][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][#Branch2][F],"InChI=1S/C5H5FN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)",[H]OC(=O)c1nn([H])c(C([H])([H])[H])c1F
139002,[H]OC(=O)c1nn([H])c(C([H])([H])[H])c1[H],126.042927432,0.0,15.0,0.0,9.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.741130672867666,0.0001393345342846,-24.074240663750995,0.0,-3.6668900091166714,0.000139334534285,-27.621584437682,0.000123577741103,-27.66491419168267,0.0002210561512711,5.772333333333333,0.9685083031824416,1.8713333333333333,3.145178267337693,1.95,0.753305382962315,6.834666666666666,1.5074698449167518,-4.812,5.622358668743929,-0.2246666666666668,13.019654386093867,1.9503333333333337,2.677939942069899,-4.481333333333334,0.6337715150851556,-0.2316666666666666,2.1499289135535,2.862,2.9490851123695974,0.1520079333333333,0.0016492092721463,0.0347336233333333,1.1658183106015545e-05,0.0284227466666666,5.022003318729869e-05,3543.7033333333334,33.59719887629507,888.752,0.0,1481.254,0.0,5913.709666666667,33.59732711590822,24.169,0.0303150127824493,2.9810000000000003,0.0,4.968,0.0,32.118,0.0303150127824478,22.037666666666667,0.6185404864140518,28.766,0.0121243556529828,40.391,0.0,91.195,0.6165038523805093,-0.4065883666666667,0.004440786052416,-0.2656848666666666,0.0029594949676141,0.1409035333333333,0.0014896425219942,-0.3361365666666667,0.0036993054866195,2688.443986333333,0.2328957513914268,79.37512833333334,0.0037439921652359,-453.622173663446,0.0016829347064497,-451.0036462233256,0.0,-2.618527440120374,0.001682934706432,5.542110554343924,1.0784306127929977,1.5112870364059805,2.7371929037690075,1.7073802430978269,0.607537512278145,6.36856511513103,1.4344318616203218,0.1485630417191518,0.0059365731649148,0.0301302665095936,0.0004676398465762,0.0251759258768206,0.0001513935959806,-41.84240414352413,0.0010338223483813,431.6996976759279,0.6618957506858328,-1472.5143227092394,1.1109821366220194,629.0409501338305,0.4484980049999495,-0.3400359041744752,0.0074672122955124,0.0405788999799258,0.0037941491739732,0.3806148041544011,0.0036937901392378,10.357061681767073,3.834182406946667,[H][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][#Branch2][H],"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)",[H]OC(=O)c1nn([H])c(C([H])([H])[H])c1[H]
139030,[H]OC(=O)c1nn([H])c([H])c1[H],112.027277368,0.0,12.0,0.0,8.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-24.56529689054,0.0062810352240224,-21.493978764514,0.0,-3.071318126026004,0.0062810352240232,-24.474968828723664,0.0061164877114017,-24.51388398910933,0.0059660407850818,-4.524,1.8338748594165304,1.453,2.5018904852131314,0.0176666666666666,0.7844567122112814,5.158333333333333,2.047086059093103,4.937333333333333,8.4285097931564,6.604666666666667,7.739663192499615,-4.327,4.920549156344238,-1.678,2.6532389639834557,1.1720000000000002,1.546156201682094,-0.6103333333333333,3.5110461878667065,0.1788923333333333,0.00186288469942,0.0538060733333333,9.936435242748508e-05,0.04138631,4.379922716213208e-05,2410.048666666667,48.13256735655551,888.752,0.0,1481.254,0.0,4780.054666666667,48.132567356555725,18.230666666666668,0.196153851181499,2.9810000000000003,0.0,4.968,0.0,26.179666666666662,0.1961538511814983,14.067666666666668,0.3148052307909359,27.796000000000003,0.0098488578017944,40.04,0.0,81.904,0.3237143802799032,-0.4097909333333334,0.0020958079118405,-0.268181,0.0019580438427164,0.1416099999999999,0.0006943934979534,-0.3389859666666666,0.0019981714174047,1948.021714,2.7087652837609832,67.95668133333334,0.07171693137839,-414.3350605839776,0.0066915037164733,-412.2005612207053,0.0,-2.134499363272198,0.006691503716538,-4.301037831476685,1.7319383068410756,1.416673366445811,2.175370156309303,-0.0201317354623455,0.6968693867985811,4.845115176612903,1.9401555758752007,0.1681694663982246,0.0096191322790089,0.0510530085877052,0.0009179948007895,0.0391739536306704,0.000981729064734,-37.64933453646108,0.0021099640769677,353.6918915717408,0.0856958828103311,-1264.8574044490208,0.2928627200435114,534.4838247047602,0.2469211623911335,-0.3502851430332954,0.0049773608987626,0.0404976775463867,0.0019382990033242,0.3907828205796821,0.0030390912909507,10.633747643921964,3.853406354,[H][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch1][H],"InChI=1S/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8)",[H]OC(=O)c1nn([H])c([H])c1[H]
139112,[H]OC(=O)c1nn2c([H])c([H])c([H])nc2c1[H],163.0381764,0.0,17.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.434431148856,0.0056568280981869,-29.873174803824,0.0,-4.5612563450320085,0.0056568280981873,-34.308507023562335,0.0054991116743321,-34.35338662877367,0.0054607851420654,4.207,1.7225565302770185,-0.5546666666666668,0.2748187281342618,0.7693333333333334,1.0526377977886474,4.3500000000000005,1.9156505422440704,-0.7723333333333334,10.102538806326525,17.221333333333334,1.5988640759405834,-1.257,7.316266534237254,-1.4440000000000002,7.832814053710198,0.8936666666666667,1.5567663065898276,2.0296666666666665,2.787182149292244,0.1025492333333333,0.000625085604804,0.01953403,3.072246734882535e-06,0.0164367033333333,3.0059257032289724e-05,3969.512,24.86394047611931,888.752,0.0,1481.254,0.0,6339.518,24.863940476119325,29.30733333333333,0.1573478100684388,2.9810000000000003,0.0,4.968,0.0,37.25633333333334,0.1573478100684403,23.026,0.0763151361133551,30.27333333333333,0.0040414518843261,41.158,0.0,94.457,0.0806163755077073,-0.3969651,0.0043213485476179,-0.3014371666666666,0.0036451682764082,0.0955279666666666,0.0006762403591426,-0.3492011333333333,0.0039832148904287,4405.735979,2.724421443944665,103.54665633333332,0.0524127791700925,-583.8173303098647,0.0057946207241361,-580.6197691341856,0.0,-3.1975611756790463,0.005794620724136,3.9714187375938814,1.673422916294535,-0.2861448597860797,0.2133927078256446,0.6853572997838174,0.8713861024675569,4.065456979263107,1.8162940886428385,0.1022665300186343,0.0009350651362367,0.0189450464687608,0.000141136823228,0.0160112505454577,7.677904763435867e-05,-53.966001404151264,0.0018470869239682,654.752933970894,0.1599332737076701,-2091.4255235299274,0.0193945706980319,906.828986909451,0.1402140933023886,-0.3204133448340571,0.0061071798860765,-0.0108891869376549,0.0038918964598211,0.3095241578964021,0.0022153402737101,8.422585670182158,2.599449712153333,[H][O][C][=Branch1][C][=O][C][=N][N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][N][H],"InChI=1S/C7H5N3O2/c11-7(12)5-4-6-8-2-1-3-10(6)9-5/h1-4H,(H,11,12)",[H]OC(=O)c1nn2c([H])c([H])c([H])nc2c1[H]
139182,[H]OC(=O)c1nnsc1Sc1c([H])c([H])c(Cl)c([H])c1[H],271.94809708000014,0.0,21.0,0.0,16.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-46.81263621646101,0.0023541474757,-41.62938226104,0.0,-5.1832539554210015,0.0023541474757017,-46.671877067452,0.0023017950435531,-46.730314925998336,0.0023769811886893,2.4773333333333336,1.5304461223229435,2.168,0.6481874728811101,-2.1983333333333337,1.8728925044789235,4.207333333333334,1.7977047403100808,-6.903333333333333,10.221836544052804,-9.993333333333334,0.5392191885804264,2.482333333333333,11.133792585338265,6.605666666666667,7.406027567686562,4.277666666666667,5.714993030033662,4.421333333333333,9.002549879524874,0.03398647,0.0035307067534277,0.0067363863333333,0.0008824412240791,0.0060323476666666,0.0007970279151198,7499.665333333333,24.637438144687984,888.752,0.0,1481.254,0.0,9869.671666666669,24.63718947715637,47.512,0.0590254182534984,2.9810000000000003,0.0,4.968,0.0,55.461000000000006,0.0590254182534967,46.86433333333333,0.3254325326904667,33.439,0.14635914730552,42.68899999999999,0.0,122.99266666666666,0.4248580154985127,-0.4005689999999999,0.0020721797436516,-0.3076074333333332,0.003046492971161,0.0929615666666666,0.0044209565167883,-0.3540882333333333,0.0013788954867332,11195.119970666668,3.5270586178079517,169.00573166666666,0.0419465842987588,-1861.40907746104,0.0040360529569345,-1857.6260581341128,0.0,-3.783019326927312,0.0040360529567781,2.3682440905245445,1.4265639346365282,2.1839358883780173,0.4729075941755447,-2.219661751039613,1.936480629937969,4.201444324423656,1.577359614776889,0.0332756692804451,0.0030582936754963,0.0067292427457737,0.0008136248479779,0.0060139526723643,0.0007617656796991,-114.87071861609108,0.0030212109397504,1387.3955378438304,24.857781373441327,-5316.29285535223,49.617587433833705,2182.3715016244773,24.762941489465835,-0.3206687138797532,0.0048307170372165,-0.0096841950398482,0.0044770105737076,0.3109845188399049,0.0089618340176422,8.46232413596019,2.5296143751933333,[H][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][S][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C9H5ClN2O2S2/c10-5-1-3-6(4-2-5)15-9-7(8(13)14)11-12-16-9/h1-4H,(H,13,14)",[H]OC(=O)c1nnsc1Sc1c([H])c([H])c(Cl)c([H])c1[H]
139249,[H]OC(=O)c1nsnc1O[H],145.978612924,0.0,11.0,0.0,9.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-28.736317264968,0.0141512726921091,-25.827780686055004,0.0,-2.9085365789129995,0.0141512726921079,-28.66791525340467,0.0139149684974722,-28.709364150906666,0.013241414895095,0.9556666666666668,2.302494589208264,0.0923333333333333,0.6854789080149245,0.6040000000000001,1.6406922319557682,2.6093333333333333,0.4283938997387024,-4.717333333333333,5.728494595732228,-5.485333333333333,2.25023206210678,1.6763333333333332,6.284966852206408,3.4616666666666664,6.591651866818615,0.8473333333333333,0.3691616628705279,3.0413333333333328,0.5597770389479486,0.0870422566666666,0.0003036653230669,0.0407614733333333,0.0010324188702911,0.0282572233333333,0.0003512257741586,3003.6390000000006,192.529013805712,888.752,0.0,1481.254,0.0,5373.645,192.529013805712,21.688666666666663,0.7554629926960913,2.9810000000000003,0.0,4.968,0.0,29.638,0.7560403428389234,17.239333333333335,1.400951224466194,29.167,0.0164620776331555,40.83,0.0,87.23700000000001,1.4176942547672262,-0.4224236333333333,0.0061139415767025,-0.3187733,0.0005836771453466,0.1036503,0.0066974941702102,-0.3705984666666667,0.0027651726642893,2617.074967666667,0.2850362677875063,78.61083833333333,0.0528167040370127,-848.2656656501707,0.0148480044110996,-846.3460842198932,0.0,-1.9195814302774272,0.0148480044111161,1.3887740662824133,2.222235748241322,-0.2322624250295598,0.5750850685218964,0.3992291621389576,1.4436113317219126,2.652862349231524,0.0979030932155937,0.0800062017893796,0.0048532819117268,0.0368008003654643,0.0002637837775402,0.0262880714197608,0.0002170820567108,-58.31206622977106,0.0088964519975535,524.3733372311277,1.3353681572926115,-2204.9505838180244,2.980651252122062,890.6274416382765,1.6388956528973455,-0.3477375027430822,0.0087189326523349,-0.0216033835848005,0.0018854457007304,0.3261341191582816,0.0106043765205983,8.874565970063665,2.8204697734200006,[H][O][C][=Branch1][C][=O][C][=N][S][N][=C][Ring1][Branch1][O][H],"InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)",[H]OC(=O)c1nsnc1O[H]
139312,[H]OC(=O)c1oc(C(=O)O[H])c(O[H])c(=O)c1[H],199.995702468,0.0,18.0,0.0,14.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-45.48385604239934,0.0007485805363677,-40.500254307930994,0.0,-4.98360173446834,0.0007485805363647,-45.36231895311,0.0007562448668162,-45.41491302255333,0.0006980271573659,0.544,2.2516662718973253,1.6916666666666669,0.2240922429120055,-0.1903333333333333,0.0802516874173579,2.4760000000000004,0.8530363415470646,7.053999999999999,1.814502411130943,3.1903333333333337,7.316994487720579,-12.173,2.0023506186479927,-0.272,0.9609386036579028,1.2243333333333333,0.8806272385824399,5.118333333333333,0.1927960926298384,0.03217352,0.0002572695154891,0.01918556,5.226047167793237e-05,0.0120194466666666,1.6285614306292657e-05,6048.658333333333,14.859839243185643,888.752,0.0,1481.254,0.0,8418.664333333334,14.859839243186531,39.324000000000005,0.0494267134250263,2.9810000000000003,0.0,4.968,0.0,47.273,0.0494267134250263,37.173,0.116395876215612,31.754,0.0069282032302752,41.767,0.0,110.69366666666669,0.122728698083746,-0.4231032333333333,0.0007631520184952,-0.3281210999999999,0.000339832002613,0.0949821333333333,0.0011023527309048,-0.3756121666666667,0.000212439222681,4800.752501333333,0.3045073700686911,104.560178,0.0054992955003243,-794.8789839787138,0.0005158159875104,-791.4334236855833,0.0,-3.44556029313056,0.0005158159874941,0.826769488408455,1.9587848419199387,1.3999435026891025,0.1865723624417624,-0.1578887930250421,0.0749758694559616,2.1358675921973536,1.0182587246058792,0.0321357202160753,0.0002812757678988,0.0191728984800048,1.6872318228180007e-05,0.0120092620215261,3.353926279591728e-05,-69.52283755531572,0.0014813350398121,892.2998419771499,0.7003556062189756,-2859.4429839310906,1.3913390966010977,1241.7947626982098,0.6919372159608026,-0.3344674382735165,0.0010518550349631,-0.0343745193738704,0.0003017945398773,0.300092918899646,0.0013534585844016,8.165948453345829,2.5845968229866667,[H][O][C][=Branch1][C][=O][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][H][=C][Branch1][Ring1][O][H][C][=Branch1][C][=O][C][=Ring1][=N][H],"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",[H]OC(=O)c1oc(C(=O)O[H])c(O[H])c(=O)c1[H]
139404,[H]OC(=O)c1oc(Cl)c(Cl)c1[H],179.938099284,0.0,12.0,0.0,10.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.02436071629833,1.3532510807269222e-06,-30.021318505747,0.0,-3.003042210551337,1.3532510816872338e-06,-32.951237684298,4.31050479674612e-06,-32.99718468273233,9.431101575058775e-06,-0.372,0.0468614980554399,1.0486666666666666,0.3143474722871704,0.472,0.530478086258047,1.3093333333333332,0.0025166114784235,1.4576666666666669,0.5313420116397096,-5.7236666666666665,1.533819198384651,-2.668333333333333,2.52883695269848,-2.386,3.0261729957158763,-0.945,1.6503402679447656,1.2106666666666668,1.9985505581128875,0.0551771933333333,2.954730670187766e-06,0.0203593733333333,1.7522081307138948e-06,0.0148720333333333,9.607462377415992e-07,3975.152333333333,3.365184442691436,888.752,0.0,1481.254,0.0,6345.158333333333,3.365184442692253,25.897666666666662,0.0083266639978646,2.9810000000000003,0.0,4.968,0.0,33.84666666666667,0.0083266639978647,24.289,0.0269629375254256,30.947666666666667,0.0005773502691913,41.467,0.0,96.704,0.0269629375254229,-0.4156046666666667,1.6358891567982018e-05,-0.3016798333333333,1.5101434810458048e-05,0.1139247999999999,3.135075756660277e-05,-0.3586422333333333,1.6862186493660976e-06,3657.0957083333337,0.0041574167860703,93.15671433333334,0.0001063688550941,-1337.051061258538,1.215320672210771e-05,-1334.9028204603076,0.0,-2.148240798230366,1.215320681742197e-05,-0.2162979449065122,0.0323512021252461,0.7132547741938063,0.2142691336176551,0.3163929537790754,0.3624474121881574,0.880057988164291,0.0023253661134333,0.0550454813488355,5.486995678910328e-06,0.0176131307343757,1.8125852041347908e-06,0.0133436457873624,1.0584895774516944e-06,-78.73706764756692,0.0002082005442006,662.7087734866349,0.0174612470248648,-3156.044621468623,0.0356119193821649,1235.0266121242298,0.0181486219855224,-0.3231191621829839,3.445495032449021e-05,0.00469706031892,1.3931518581613074e-05,0.3278162225019039,3.4121128881302875e-05,8.92033835698831,3.10005330272,[H][O][C][=Branch1][C][=O][C][O][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][H],"InChI=1S/C5H2Cl2O3/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)",[H]OC(=O)c1oc(Cl)c(Cl)c1[H]
139418,[H]OC(=O)c1oc([H])c(C([H])([H])N([H])[H])c1[H],141.042593084,0.0,17.0,0.0,10.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.523296023481333,0.0014629294150263,-27.422802588149,0.0,-4.100493435332339,0.0014629294150263,-31.38662486627433,0.001303331649248,-31.43246667432833,0.0012439265097384,-1.297,1.0600452820516677,0.5893333333333334,1.8452580668658067,-0.126,1.695234791997852,2.5226666666666664,0.963791644149986,-0.1183333333333331,8.695683776065763,-2.5506666666666664,6.882671889123681,-0.25,6.9950436739165545,2.120333333333333,8.908782483220326,0.5693333333333334,1.8147931929928915,0.3686666666666667,3.724423490063037,0.1166683666666666,0.0051458311188119,0.0240391599999999,0.0004132154095626,0.02094277,8.358024946122121e-05,4230.169000000001,20.815450247352143,888.752,0.0,1481.254,0.0,6600.175666666666,20.81549476551845,28.448666666666668,0.0174737898961089,2.9810000000000003,0.0,4.968,0.0,36.39766666666667,0.0174737898961071,26.057,0.1858413301717356,29.699,0.0235796522451032,40.726,0.0,96.482,0.1633309523635966,-0.3798712999999999,0.0022346294346042,-0.2787004666666666,0.0024074147966923,0.1011708666666666,0.0002502242460939,-0.3292858999999999,0.0023192686282533,3339.216113666667,4.282947708149759,88.64268766666667,0.0570395647102454,-512.7224404782603,0.0008201422945047,-509.7585012758557,0.0,-2.9639392024045605,0.0008201422945047,-1.3270870054502717,1.0428744062742523,0.4039527365792337,1.5220294605636084,-0.0083846558253058,1.4306679010020764,2.243791319224256,0.88638827638971,0.1151905756989004,0.0067870508383468,0.0218803672603186,0.0004556356652338,0.0192445761804934,0.0001684048949242,-47.03912986748187,0.0015477288362894,511.4181852275759,0.1528236963308062,-1712.4195906131445,0.1589575408353036,735.3257655490684,0.0159238761406456,-0.3170208487425787,0.0023832830912285,0.0214139356861392,0.0029690597245274,0.3384347844287181,0.0052507315856777,9.20928429300362,2.7530009212133315,[H][O][C][=Branch1][C][=O][C][O][C][Branch1][C][H][=C][Branch1][=N][C][Branch1][C][H][Branch1][C][H][N][Branch1][C][H][H][C][=Ring1][N][H],"InChI=1S/C6H7NO3/c7-2-4-1-5(6(8)9)10-3-4/h1,3H,2,7H2,(H,8,9)",[H]OC(=O)c1oc([H])c(C([H])([H])N([H])[H])c1[H]
139422,[H]OC(=O)c1oc([H])c([H])c(=O)c1O[H],156.00587322799998,0.0,15.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.20164762783033,0.0001040068831466,-31.171744035814,0.0,-4.029903592016336,0.0001040068831478,-35.09647349291067,0.0001091185130734,-35.141438610519,0.0001131086250544,0.6666666666666666,1.6457376259092251,-2.0923333333333334,2.4730884200394723,-0.4903333333333333,0.5921843744420596,2.392,2.863081556644868,5.318333333333333,0.945444516263822,11.733333333333333,3.8046448366875625,-8.273666666666665,0.1415285601330472,3.3073333333333337,1.560584612679919,-3.826666666666666,0.7508930238944381,2.955,0.9543746643745316,0.06664676,0.0004913566134692,0.0325611266666666,0.0001523100529621,0.0218743766666666,1.6739355821936104e-05,4043.753666666667,56.52683571838552,888.752,0.0,1481.254,0.0,6413.759666666666,56.52683571838507,28.599,0.0693974062915919,2.9810000000000003,0.0,4.968,0.0,36.548,0.0693974062915882,23.700666666666667,0.4656933898321225,29.91,0.0017320508075684,41.027,0.0,94.637,0.4677221397368388,-0.4113082333333333,0.0079117789916891,-0.3095500666666666,0.0031857393244477,0.1017581333333333,0.0110974152564159,-0.3604291333333333,0.0023630925634289,3199.8408863333334,0.4922660553331527,86.20723500000001,0.0116021480338751,-606.5076498694916,0.0007325038881376,-603.6819652786119,0.0,-2.825684590879784,0.0007325038881044,0.4151103664035232,1.6486453054477197,-1.9523321660324868,2.1408636184653345,-0.4557394451086349,0.516707863060895,2.30761202240544,2.42242222575671,0.0657280237024593,0.0005021658397272,0.0323569968111767,2.9913383626654914e-05,0.0216832484706758,4.21900956959945e-05,-53.65345496297663,0.0004767015221065,608.0676376920535,0.0200796877598518,-2035.157198000499,0.1188176257267556,874.241181529764,0.1056248984107038,-0.3281349363955144,0.0027084078497253,-0.0124379188340983,0.0015080229322355,0.315697017561416,0.0042160873813077,8.590557823670716,2.768981269386667,[H][O][C][=Branch1][C][=O][C][O][C][Branch1][C][H][=C][Branch1][C][H][C][=Branch1][C][=O][C][=Ring1][=Branch2][O][H],"InChI=1S/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)",[H]OC(=O)c1oc([H])c([H])c(=O)c1O[H]
139502,[H]OC(=O)c1oc2c([H])c(Cl)c([H])c(Br)c2c1[H],273.9032337680001,0.0,18.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-42.16292033691867,0.0002787802154714,-37.547283755352,0.0,-4.615636581566669,0.0002787802154704,-42.042127980277336,0.0002737832067247,-42.09541658090067,0.0002901277375692,0.0129999999999999,0.3309395715232616,-2.228,1.879862760948256,-0.6223333333333333,0.5953690732086555,2.437666666666667,1.7638062062860913,5.315666666666667,5.050382394763127,-1.5603333333333331,10.116007727030132,-10.801,5.817086985768737,-1.3063333333333331,2.529151900011807,-3.763333333333333,1.9413872188034345,5.485333333333333,0.9225466564533922,0.0173429866666666,4.325951956891639e-05,0.0102028966666666,9.356122772458912e-06,0.0064238226666666,9.60875279801315e-06,5851.049333333333,3.0854342211968864,888.752,0.0,1481.254,0.0,8221.055666666667,3.0859094823627333,38.516,0.0060827625302976,2.9810000000000003,0.0,4.968,0.0,46.465,0.0060827625303025,35.818000000000005,0.0305122926047874,33.618,0.0051961524227114,42.719,0.0,112.15533333333332,0.0349904748943708,-0.4130459666666666,0.000135752875967,-0.3111199,9.556730612506188e-05,0.1019260333333333,4.204477771772883e-05,-0.3620829333333333,0.0001155410028229,7791.664304666668,0.2085812261218995,139.25603766666666,0.0022112006542495,-3604.396415990815,0.0002314917061084,-3600.968725982584,0.0,-3.427690008231669,0.0002314917066561,0.3037076295412608,0.3693873462835085,-0.2164233495926342,1.661004464638009,-0.1365907744555866,0.3492249493779851,1.441365388698881,0.3710003747120507,0.0165367083898885,0.0001937199847635,0.009263558771898,6.353515245775961e-05,0.0059375048382571,5.102994273321676e-05,-142.00812159590316,0.0008514527026823,1230.8987763907724,0.1802816643976431,-7442.052300917217,0.3344164798426109,2748.775227985809,0.1535471844955981,-0.3159491199787428,0.0003862023155358,-0.0164763357031729,9.027834314034572e-05,0.2994727842755698,0.0002984270623992,8.149073722036242,2.7735500634466668,[H][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][Br][=C][Ring1][#Branch2][C][=Ring1][=N][H],"InChI=1S/C9H4BrClO3/c10-6-1-4(11)2-7-5(6)3-8(14-7)9(12)13/h1-3H,(H,12,13)",[H]OC(=O)c1oc2c([H])c(Cl)c([H])c(Br)c2c1[H]
139523,[H]OC(=O)c1oc2c([H])c([H])c(Br)c([H])c2c1[H],239.94220612,0.0,18.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.114429171216,4.56808875389241e-07,-33.458241384327,0.0,-4.656187786889004,4.5680887205914366e-07,-37.98543907907367,7.012547848899812e-06,-38.035203491147335,1.283893393780701e-05,1.93,0.027495454169735,-2.015,0.1338394560658403,1.2766666666666666,0.2517267036556379,3.077666666666667,0.0011547005383794,-13.54,0.0595734840344248,-1.532,0.1931398457077152,5.975666666666666,0.2385211381268617,0.6493333333333333,0.0180092568789868,0.7196666666666666,0.1446801069025501,7.563666666666667,0.1821244995417507,0.0832118366666666,6.636763769588861e-06,0.0072902176666666,4.7648014941808094e-08,0.0067029766666666,7.777746031688284e-08,5005.800666666667,4.415998452596716,888.752,0.0,1481.254,0.0,7375.806666666666,4.415998452597174,34.639,0.0060000000000002,2.9810000000000003,0.0,4.968,0.0,42.58833333333333,0.00550757054729,30.06533333333333,0.0417412665516197,32.35166666666667,0.0005773502691893,42.321000000000005,0.0,104.738,0.0413279566395458,-0.4083995666666666,1.0171201174555836e-05,-0.3045872,4.629373607735009e-05,0.1038123333333333,3.694595151484624e-05,-0.3564934,2.7950134167855077e-05,6407.159238666667,0.0122708909343514,126.77690133333334,6.97160909244029e-05,-3144.94484245914,5.400884896006499e-06,-3141.4825691882493,0.0,-3.4622732708900608,5.400884765043127e-06,0.4392707175684769,0.0164058545230108,-1.169632534213909,0.082318106934903,0.7232112260886033,0.1417320592683639,1.4498696924690844,0.0006860203094358,0.0812560961577326,0.0003662551434452,0.0064794515616205,4.398373756567578e-06,0.0060130936868007,4.233159418061575e-06,-121.53119668293569,0.0003982769164929,979.153262656518,0.0178235222191607,-6305.201599551844,0.0347980201783703,2302.6437954016174,0.0173680661281976,-0.3223374662204109,1.214223064433923e-05,-0.0099968627153977,4.141308713627289e-05,0.3123406035050131,2.9660799770366904e-05,8.499225098216312,2.8248789272666657,[H][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][H],"InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)",[H]OC(=O)c1oc2c([H])c([H])c(Br)c([H])c2c1[H]
139528,[H]OC(=O)c1oc2c([H])c([H])c(Cl)c([H])c2c(=O)c1[H],223.98763632,0.0,20.0,0.0,15.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-44.778855501094334,0.0003587482676652,-39.453330469795,0.0,-5.325525031299335,0.0003587482676652,-44.63868117806367,0.0003660448037863,-44.691357396954,0.0003616555064101,-1.4433333333333334,0.5024980928653693,-3.198,1.8837916551466083,-0.067,0.1004639238731993,3.637333333333333,1.5628871786963172,8.304666666666668,6.379008099487986,-5.3566666666666665,10.34870510418252,-13.153999999999998,5.149144492049139,-0.643,1.0558015912092575,-0.7253333333333334,1.3245891186829724,4.849333333333333,1.2474138580813243,0.04587216,0.0004519189227062,0.0093469469999999,4.983032531504167e-05,0.0077646769999999,2.127391451984236e-05,6042.379666666667,6.106123265488027,888.752,0.0,1481.254,0.0,8412.385666666667,6.106123265488878,40.961,0.0130766968306225,2.9810000000000003,0.0,4.968,0.0,48.91,0.0130766968306174,36.205333333333336,0.0125033328890067,32.550000000000004,0.0017320508075699,42.111,0.0,110.86633333333332,0.0110604400153609,-0.4059265,0.0003735385923837,-0.3220215333333333,4.492508579104226e-05,0.0839049666666666,0.0003292073105709,-0.3639740333333334,0.0002090273267621,7312.562341666667,0.2746567566479958,133.732936,0.0016405084577594,-1144.3047176499788,0.0002009444675463,-1140.3888261359457,0.0,-3.915891514033395,0.000200944467677,-1.5583651313485516,0.4315937693685998,-2.81164427424018,1.633329073076868,-0.0503858407592223,0.0878777029857509,3.3399572649608467,1.2780312775438127,0.045465516768055,0.0007497841916867,0.0092420149679161,6.0438372847958914e-05,0.0076894271814512,2.00357391641189e-05,-83.51728009916364,0.0004599690260349,1014.146103137306,0.5266835077626644,-3581.197684471372,1.037866978192302,1506.2746245035494,0.5114094393745335,-0.326450483992192,0.0003980503387999,-0.0307233289342117,3.9936043663844186e-05,0.2957271550579802,0.0003607696700156,8.047149907144725,2.283171609953333,[H][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#C][H],"InChI=1S/C10H5ClO4/c11-5-1-2-8-6(3-5)7(12)4-9(15-8)10(13)14/h1-4H,(H,13,14)",[H]OC(=O)c1oc2c([H])c([H])c(Cl)c([H])c2c(=O)c1[H]
139531,[H]OC(=O)c1oc2c([H])c([H])c(Cl)c([H])c2c1[H],195.99272170000003,0.0,18.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.585449442287,6.974312379354317e-07,-33.892427148054,0.0,-4.693022294233003,6.974312388912047e-07,-38.45617077350267,4.830565596382912e-06,-38.504680610402,7.097705363565636e-06,0.0696666666666666,0.0140118997046558,1.03,0.2720882209872379,1.4803333333333333,0.1961895342094815,1.8253333333333333,0.001527525231652,-3.566333333333333,0.0930716569817759,3.4106666666666663,0.8822711223503427,1.814,0.245880052057909,4.503666666666667,0.7106203862353883,-0.618,0.0600999168052668,1.7519999999999998,0.2960050675241896,0.0871185333333333,1.1001678659793936e-05,0.0105696066666666,4.123509831851078e-07,0.0094260976666666,3.0755541506075373e-07,4846.641333333333,1.1083241102376096,888.752,0.0,1481.254,0.0,7216.647666666667,1.1080813748693663,34.24,0.0043588989435419,2.9810000000000003,0.0,4.968,0.0,42.18933333333334,0.0047258156262574,28.785666666666668,0.0106926766215639,31.598000000000003,0.0,41.714,0.0,102.09766666666668,0.0106926766215634,-0.4072680333333333,9.651079386887065e-06,-0.2993763999999999,1.833139383677117e-05,0.1078916666666666,1.970414507994207e-05,-0.3533222333333333,1.0818656724989476e-05,5849.752799333332,0.0299247740395466,120.16444,0.0004988576951357,-1031.096096385825,1.1173901515636503e-05,-1027.6140471804788,0.0,-3.4820492053462053,1.1173901423475614e-05,0.28308071022483,0.0108039028945306,0.7647776279155661,0.2084165808850165,1.1144518166583737,0.1478062281696757,1.3966457645623247,0.0023085836645971,0.0861135383756636,1.3120258871923656e-05,0.0105040346305711,3.83172885258928e-07,0.0093621555899548,2.9276427192853257e-07,-73.7259424033865,0.000268448916703,808.4922215716477,0.0187004909555705,-3017.157378010321,0.036513282581563,1251.3037552511726,0.0180897083288421,-0.3222239020244817,2.126642578313739e-05,-0.0092590622282654,1.1655829966592688e-05,0.3129648397962162,1.9452531373678504e-05,8.516211441630757,2.935883298333333,[H][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][H],"InChI=1S/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)",[H]OC(=O)c1oc2c([H])c([H])c(Cl)c([H])c2c1[H]
139549,[H]OC(=O)c1oc2c([H])c([H])c([H])c([H])c2c1[H],162.031694052,0.0,18.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.53478375674267,0.0004527983114329,-29.803384777028995,0.0,-4.731398979713672,0.0004527983114332,-34.397223740476,0.0004520784693058,-34.442321718428,0.00043790415717,-1.8326666666666669,0.0950491101133163,-1.2183333333333333,2.074506527667082,0.0076666666666666,0.1757280095298792,2.760666666666667,0.42233201788798,4.078333333333333,0.7521544610871718,-4.9206666666666665,12.025885178785524,-3.265,0.7499126615813339,0.5386666666666667,1.2451507271544813,-0.1729999999999999,0.5189132875539033,-0.8136666666666666,0.0281128677536342,0.0995850666666666,0.0001264387299577,0.0190411,4.926015935824828e-05,0.0159847633333333,3.1452033850505084e-05,4028.238333333333,3.884202921235415,888.752,0.0,1481.254,0.0,6398.2446666666665,3.884451612947487,30.276666666666667,0.0153731367434659,2.9810000000000003,0.0,4.968,0.0,38.22566666666666,0.0153731367434686,23.421000000000003,0.0270739727413613,30.35533333333333,0.0028867513459462,41.14,0.0,94.91666666666669,0.0302875111776009,-0.4026490333333333,4.793509500702402e-05,-0.2891803333333333,6.770091087520285e-05,0.1134686999999999,0.0001051764707527,-0.3459146333333333,2.60634482241362e-05,4678.557566333334,0.5155334261271525,107.87824533333333,0.0064330964032376,-571.6443913599982,0.0003498881078455,-568.1278903861457,0.0,-3.5165009738523545,0.0003498881078868,-1.4092878348839744,0.0767329332945223,-1.2980729247944855,1.7812353647629389,0.035099342903463,0.1569877719802724,2.361056965881564,0.5915435396839133,0.097835478141539,0.0011840070963972,0.0181404164175996,2.966085412137061e-05,0.015304222176092,5.002209523757292e-05,-53.24713256191357,0.0004908513936035,643.8846107672756,0.2926385791597085,-2054.1568977494103,0.5970361360656617,891.8833184180374,0.3045264052562973,-0.3136797013282438,0.0004702261882856,-0.0009133419708518,7.309069913139409e-05,0.3127663593573919,0.0004049570450348,8.510810511017736,3.0876421831799994,[H][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][H],"InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)",[H]OC(=O)c1oc2c([H])c([H])c([H])c([H])c2c1[H]
139567,[H]OC(=O)c1onc(C([H])([H])[H])c1[H],127.02694302000002,0.0,14.0,0.0,9.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.341208972974,0.0029259817980236,-24.842540688912,0.0,-3.498668284062005,0.0029259817980239,-28.234614168654,0.0027887632321395,-28.277540022259668,0.0029021730672221,1.5943333333333332,1.6079204996931078,0.771,0.0810185164021163,-0.2463333333333333,0.8869370515055357,1.971666666666667,1.5314255885720771,6.170333333333333,7.516849096086293,3.9493333333333336,7.976127778147322,-4.448666666666667,8.098392330168583,6.139333333333333,5.685029140939678,-2.006333333333333,5.367527394744561,-1.721666666666667,0.9955000418550134,0.1564044666666666,0.0011390569798448,0.0348233033333333,0.0001116860359818,0.0286338666666666,3.6388049320256576e-05,3440.715,12.288683086482768,888.752,0.0,1481.254,0.0,5810.7210000000005,12.288683086482385,23.30966666666667,0.0972950838086563,2.9810000000000003,0.0,4.968,0.0,31.258666666666667,0.0972950838086556,21.20266666666667,0.2435781873102221,28.728,0.0026457513110641,40.414,0.0,90.345,0.2412902816111765,-0.4229513666666666,0.0053905174430042,-0.3007439333333333,0.0032481783422917,0.1222074666666666,0.0021424134622741,-0.3618476666666666,0.004319331412769,2445.018505,1.3611068369900077,75.19190566666667,0.0174376948400173,-473.4232368072662,0.0016191006675567,-470.9554162732354,0.0,-2.467820534030656,0.0016191006675814,1.4027325344720454,1.5827852873275392,0.9546069571624684,0.457951058747567,0.0958158768816153,0.6327139384102936,2.035868168919556,1.1091830760993993,0.1477539686164506,0.0015653677062845,0.0312986059316888,0.0004698299551462,0.025951262585295,0.0002768330851682,-42.80794986118664,0.0019952809131265,432.1571240906112,0.2585605626892296,-1501.34105532213,0.291153423602438,638.5737021376668,0.0327693355894595,-0.3649745583810646,0.0052456022726853,0.0001549233180632,0.0034039081783173,0.3651294816991278,0.0018417271345038,9.935684378307649,3.325436258453333,[H][O][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Ring1][=Branch2][H],"InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)",[H]OC(=O)c1onc(C([H])([H])[H])c1[H]
139741,[H]OC(=O)c1sc(Br)c(Br)c1OC([H])([H])C(=O)O[H],357.81461842800013,0.0,19.0,0.0,15.0,0.0,8.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-48.76354564614534,0.0053902599999079,-44.208176020049,0.0,-4.555369626096332,0.0053902599999107,-48.643469703578,0.0051472575349204,-48.70528994548267,0.005232762663258,0.8276666666666666,1.1074223825322176,-1.7053333333333336,1.7757337450567676,-0.5363333333333333,1.0581116828262191,2.3476666666666666,1.7464238698933694,2.9996666666666667,7.752047621972747,7.933666666666667,6.34113746368373,-14.436666666666667,6.1673900746858346,-3.3526666666666665,8.779745459484195,0.6016666666666666,8.985306913697123,11.436333333333332,5.379726789841034,0.0168756433333333,0.0002261151269449,0.0073228163333333,0.0003617654642808,0.0054309373333333,0.0003234688517327,8109.005666666667,12.583880893163853,888.752,0.0,1481.254,0.0,10479.011666666667,12.583880893163691,47.77766666666667,0.2611595936076895,2.9810000000000003,0.0,4.968,0.0,55.72666666666667,0.2611595936076895,52.45166666666668,0.2038046450239347,34.14366666666667,0.1019280792192887,43.516,0.0,130.112,0.1849999999999951,-0.4203145333333333,0.0061325140100397,-0.3204049,0.0065198485097431,0.0999096333333333,0.0004566423363348,-0.3703597333333333,0.0063250523415489,9976.532448,8.290155360691577,156.23890766666668,0.061775109035379,-6190.446454884891,0.0084817740304617,-6187.1663364357455,0.0,-3.280118449143932,0.0084817740306903,0.1176465024757337,1.203928311683096,0.7532202973835549,1.5298859249307886,-0.5994331809059915,0.8529512495744926,1.8925505693487432,0.7454201179672998,0.0169302040861855,0.0001959781525068,0.0050258075742513,0.0001507907874817,0.0040610354036299,0.0001707593742399,-213.21310347363575,0.0027740306223495,1973.7009769142207,19.34020136383046,-12527.605492199957,39.3275804784398,4576.684096460093,19.99698812192815,-0.3260109774265043,0.0077047768911567,-0.008950051663933,0.0076247717766329,0.3170609257625712,0.0015437192768889,8.62767167529563,2.718680996486667,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][C][Br][=C][Branch1][C][Br][C][=Ring1][#Branch1][O][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][O][H],"InChI=1S/C7H4Br2O5S/c8-3-4(14-1-2(10)11)5(7(12)13)15-6(3)9/h1H2,(H,10,11)(H,12,13)",[H]OC(=O)c1sc(Br)c(Br)c1OC([H])([H])C(=O)O[H]
139742,[H]OC(=O)c1sc(Br)c([H])c1[H],205.903712436,0.0,12.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.67854200246533,0.0062148334630078,-24.876940291021,0.0,-2.801601711444332,0.0062148334630062,-27.60040641233267,0.0060228288280476,-27.645605091911666,0.0059784572872443,1.1529999999999998,1.966812904167552,-0.4263333333333333,0.4675043671810278,0.6813333333333333,0.646354649811799,2.118,0.8616954218283859,-10.248666666666669,5.64220119575094,10.905666666666669,4.109642604087774,4.857,5.382047658651862,-8.932,6.148482820989256,1.4163333333333332,0.204768975514684,5.391333333333333,0.7235415214991696,0.1166801333333333,4.1825510556751526e-05,0.0144277499999999,9.46654377267648e-05,0.0128400366666666,7.54255966720403e-05,3699.1390000000006,28.70981771101996,888.752,0.0,1481.254,0.0,6069.145,28.709817711020754,24.610333333333333,0.2003405434087988,2.9810000000000003,0.0,4.968,0.0,32.559333333333335,0.2003405434087978,22.569,0.0809876533800053,30.691666666666663,0.0127017059221724,41.868,0.0,95.12866666666667,0.0936286993038677,-0.4200547666666667,0.0047721204053683,-0.3116118666666666,0.0039492391777826,0.1084428666666666,0.0008230534753789,-0.3658333333333333,0.0043606414256773,4080.350352666667,2.72184108745789,102.171358,0.012508934526969,-3314.380167650314,0.006939855150419,-3312.2804347725446,0.0,-2.0997328777704447,0.0069398551506155,2.1808667226390104,1.586259429927834,-0.866892216358138,0.3277003895171639,1.0371207299266243,0.8535856524673608,2.62369152089646,1.7033880864022013,0.0973823433784014,0.0010848767444312,0.0113333523045773,0.000197931681018,0.0101518641687458,0.0001706368711847,-118.79469022187313,0.00353024723347,729.5401749709487,0.8260824828990028,-6048.521755347443,2.109880550173472,2123.400836221092,1.2803400975001584,-0.3299558075540619,0.0052127818245737,-0.0082824484582252,0.0040475785785691,0.3216733590958367,0.0011659202527483,8.753182443700451,2.950882222013333,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][C][Br][=C][Branch1][C][H][C][=Ring1][#Branch1][H],"InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",[H]OC(=O)c1sc(Br)c([H])c1[H]
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139755,[H]OC(=O)c1sc(C([H])(F)F)c([H])c1[H],177.990006808,0.0,15.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.72500471171434,0.00097673071143,-32.254059983564,0.0,-3.470944728150338,0.0009767307114281,-35.623440335057005,0.0009685317281246,-35.671683320986,0.0010028235413352,1.0490000000000002,0.737913274036997,-1.287,3.2047868883905526,-0.0076666666666666,0.5937274908014057,2.8393333333333337,1.7922916429346347,-2.458333333333333,7.068567488065269,8.455333333333334,7.151454770417927,1.9166666666666663,6.482313193091902,3.91,5.291531725313569,0.5253333333333333,1.3534305794289316,0.5416666666666667,0.9719590183404512,0.0858893,0.0043689100858337,0.0169532466666666,0.0006142052903006,0.0152912266666666,0.0003695662163041,4694.703,11.2501189771491,888.752,0.0,1481.254,0.0,7064.709,11.25011897714888,30.459666666666664,0.0195533458347509,2.9810000000000003,0.0,4.968,0.0,38.40866666666667,0.0195533458347497,29.451666666666668,0.1032731007248893,30.663333333333338,0.0104083299973312,41.42100000000001,0.0,101.536,0.113608978518431,-0.4313358,0.0023258842770009,-0.3089973,0.0015487134144184,0.1223384666666666,0.0007851868716002,-0.3701665666666667,0.0019364762077891,3907.6896816666663,5.018846251120457,96.77129333333336,0.0599166737589249,-978.6357557215118,0.0005339984519687,-975.952798115733,0.0,-2.6829576057789004,0.0005339984518887,0.5544352947953652,0.5970004153525549,-1.0706536930126198,2.7083357595522424,0.0247731860593881,0.4685961191425093,2.2594922875123564,1.5603152294072211,0.0747672839914706,0.0099559331070669,0.016853487606992,0.0005952530736476,0.0147920498170084,0.0002168618038223,-69.14867266691242,0.0007852645253019,698.1041426757498,2.408052347873291,-2733.771489963691,4.8501861558416834,1126.1865219112765,2.441181286506399,-0.3457173072455546,0.0007773116508351,-0.0105091779488478,0.0001574766851677,0.3352081292967068,0.0006563833098499,9.121482489544409,3.3290009518533323,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][F][F][=C][Branch1][C][H][C][=Ring1][#Branch2][H],"InChI=1S/C6H4F2O2S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5H,(H,9,10)",[H]OC(=O)c1sc(C([H])(F)F)c([H])c1[H]
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139808,[H]OC(=O)c1sc(C([H])([H])[H])nc1[H],143.0040994,0.0,14.0,0.0,9.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,-27.564552193069,0.000403427408801,-24.221390608938,0.0,-3.3431615841310056,0.0004034274088009,-27.46068322399333,0.0001373836645305,-27.50474467435667,0.0011936219283627,1.479,0.2964658496353332,0.7193333333333335,1.18567463215392,-1.0759999999999998,1.712953881457408,2.5240000000000005,0.8201274291230604,6.180666666666666,3.6722278433307127,-0.5653333333333332,5.24818733786565,-1.8586666666666665,1.6761176370808026,-0.1893333333333332,7.4262692068988,3.993,1.6006195675425186,-4.322,2.2693794305933066,0.1217576333333333,0.0005121654647995,0.0316471,0.0002038450840712,0.0252355566666666,0.000108016580363,3661.7926666666663,327.14374343754946,888.752,0.0,1481.254,0.0,6031.798666666667,327.14374343754974,24.501666666666665,1.158454286251008,2.9810000000000003,0.0,4.968,0.0,32.45066666666667,1.158454286251008,22.768666666666665,2.806780599429413,29.197666666666667,0.0063508529610831,40.769,0.0,92.735,2.8003497995786217,-0.4067453666666666,0.0011770684191385,-0.296024,0.0004640017995654,0.1107213666666666,0.0007138444531781,-0.3513846999999999,0.0008203371745812,3300.004042333333,0.6410905970941367,89.93945066666667,0.0052161256055894,-796.3967136893957,3.672942067989941e-05,-793.9506653720337,0.0,-2.4460483173619045,3.672942078417293e-05,1.11242039011753,0.1900297163633871,0.8135909557649071,1.0482380101982152,-1.1760995667931924,1.4901517639137645,2.2149691834896137,0.9593034508965552,0.1175818963856622,0.0034938095939508,0.0295957945406797,7.864989187547596e-05,0.0237485876708312,0.0001938838111234,-55.56938040825455,0.0005636262404403,507.9459740641983,0.5327296032852499,-2099.740555659198,1.060290892758782,850.9722476583903,0.5281591844218345,-0.3349420193397677,0.0008765264800236,0.0008358227643464,0.0005450838502362,0.3357778421041141,0.0014155624863378,9.136985172631892,3.0128833969133315,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][C][=Ring1][=Branch2][H],"InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)",[H]OC(=O)c1sc(C([H])([H])[H])nc1[H]
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139814,[H]OC(=O)c1sc(Cl)c(C([H])([H])[H])c1[H],175.96987808000003,0.0,15.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.32887628307,0.0005693560360422,-27.891387953985,0.0,-3.437488329085004,0.0005693560360407,-31.221031639893,0.0005786887257362,-31.26941723851,0.0003798345264192,-1.208,0.1646116642282678,-0.8963333333333333,2.001557976510631,0.2786666666666667,0.1521359041559004,1.9526666666666663,1.3592447657921412,4.751333333333334,2.4538755741343805,3.099,9.718194636865428,-5.352666666666667,0.9913008288775574,1.3846666666666667,0.9983017245969944,-1.6849999999999998,2.221355667154632,0.6013333333333334,1.6841429076338308,0.07024192,0.0002607019414964,0.02043207,8.703807155492247e-05,0.0158745633333333,4.138279392855635e-05,4758.544333333333,16.525467325717166,888.752,0.0,1481.254,0.0,7128.550333333334,16.52546732571719,30.08566666666667,0.0068068592855529,2.9810000000000003,0.0,4.968,0.0,38.034666666666666,0.0068068592855529,29.802000000000003,0.4158377087278169,30.639333333333337,0.0045092497528213,41.395,0.0,101.83633333333334,0.4199349155920892,-0.4023087999999999,0.0001985919434418,-0.2951702999999999,9.821603738695472e-05,0.1071384999999999,0.0001444500259605,-0.3487395666666666,0.000139037848564,4628.620324666666,1.209880066648014,106.98913466666666,0.0125066333332908,-1239.8194178463607,0.0001119739509688,-1237.214997767392,0.0,-2.604420078968664,0.0001119739509991,-0.7996139912177597,0.2129822631323187,-0.7479870699959662,1.7283712360706485,0.2175337615166049,0.1365147060588693,1.4817079598162817,1.2756799424734864,0.0460398001706613,0.0014205465215313,0.0203525780382169,0.0001037527081265,0.0142239210326391,0.0001825468236404,-75.18151810687472,0.0007634553035463,675.0748942895135,0.5359864472471153,-3045.5228060570767,1.07414721148586,1205.81676058276,0.5388004616676432,-0.3177320515695169,0.0001876010757127,0.0011093064764278,0.000251088900217,0.3188413580459448,0.0003298593430541,8.676119730331424,2.9153885789,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][C][Cl][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Ring1][#Branch2][H],"InChI=1S/C6H5ClO2S/c1-3-2-4(6(8)9)10-5(3)7/h2H,1H3,(H,8,9)",[H]OC(=O)c1sc(Cl)c(C([H])([H])[H])c1[H]
139815,[H]OC(=O)c1sc(Cl)c(Cl)c1[H],195.91525566400003,0.0,12.0,0.0,10.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.198304925323,0.0065555978840401,-29.400168425773,0.0,-2.7981364995500044,0.0065555978840411,-32.127894034522335,0.0063823594245282,-32.175358318771664,0.0062956379025357,0.4713333333333334,1.3714012298861824,0.4803333333333334,1.8497725085353969,-0.1183333333333333,2.1224128564756986,2.374333333333333,1.4303860784184574,-0.9033333333333337,5.308461390396782,-1.9216666666666669,7.3129313092174835,1.5176666666666667,0.680062742203492,1.0043333333333333,7.74173994224382,-1.7220000000000002,1.9236577138358064,-0.6140000000000002,5.134818302530285,0.05032313,0.0003041687312989,0.0181833833333333,2.842736768210135e-05,0.01335747,5.83089187003065e-06,4394.401333333334,47.83244281168732,888.752,0.0,1481.254,0.0,6764.407666666666,47.83214854397988,28.03633333333333,0.2075580240157765,2.9810000000000003,0.0,4.968,0.0,35.98533333333334,0.2075580240157791,26.918333333333333,0.1772719191900761,31.258333333333336,0.0049328828623167,41.721,0.0,99.897,0.182764876275504,-0.4126585666666666,0.0033895819584918,-0.3117556666666667,0.002527593183907,0.1009028999999999,0.0008625360919985,-0.3622071333333334,0.0029585765603298,4709.711856000001,4.188518392904843,108.217746,0.0630236420163103,-1659.9820179484511,0.0063824729996132,-1657.898069559106,0.0,-2.083948389345475,0.0063824729991867,0.022370362562882,1.3013104445959442,0.328239329222146,1.6522082963570204,-0.1596907500342803,1.90548741710166,2.1995880811289736,0.998707050918896,0.0484198408845418,0.0021488619188139,0.0158892246345441,0.0003110542542613,0.0119576433582158,4.038991591021015e-05,-91.46384625466256,0.0028739380739403,759.834863285077,0.0576800991139668,-3796.615017648219,0.4165525774177131,1468.2669438288492,0.3760797825263337,-0.3283940767564867,0.0038955074153848,-0.012761191036864,0.0035022424333698,0.3156328857196226,0.0003955865056276,8.58881270647094,2.745709173059999,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][H],"InChI=1S/C5H2Cl2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)",[H]OC(=O)c1sc(Cl)c(Cl)c1[H]
139816,[H]OC(=O)c1sc(Cl)c([H])c1[H],161.954228016,0.0,12.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.157517773007,1.176960972926618e-06,-25.311126054748,0.0,-2.846391718258998,1.1769609720751289e-06,-28.07886902196533,2.34734984386003e-06,-28.12269219615533,9.598006653201636e-06,0.741,0.0115325625946707,-0.5423333333333334,0.0502029215617312,0.1213333333333333,0.3288104823957614,0.9653333333333332,0.0015275252316519,2.22,0.37119806033976,8.885333333333334,0.6373196476912778,-2.0216666666666665,0.6032829629065727,-1.8756666666666668,4.7948608252308365,0.5886666666666667,1.773323809498235,-0.1986666666666666,0.4105293330973237,0.1186099666666666,5.810622456625173e-06,0.0220146133333333,1.326436328412521e-06,0.0185683433333333,1.0408329997336212e-06,3513.7556666666665,2.6999193197820626,888.752,0.0,1481.254,0.0,5883.761666666666,2.699919319782425,24.00266666666667,0.0089628864398331,2.9810000000000003,0.0,4.968,0.0,31.952,0.0086602540378444,21.19666666666667,0.0250066657780155,29.889,0.0,41.148,0.0,92.23366666666668,0.0250066657780166,-0.4101732666666666,2.080729038907344e-05,-0.2993968666666666,1.226227276377256e-05,0.1107763666666665,3.16661228023995e-05,-0.3547850999999999,6.317436188866569e-06,3637.834128333333,0.0072499418159792,95.56041066666668,0.0001530272306906,-1200.538567777175,2.4748324874416385e-06,-1198.411912764772,0.0,-2.1266550124031105,2.4748324612804318e-06,0.3890119956654714,0.0091277942858672,-0.4592561644453199,0.0406212630924374,0.1020801418195268,0.270171712651141,0.6499872600384444,0.0011703426872116,0.0990164380508986,1.1445612893298536e-05,0.0205715065027638,1.402333361849426e-06,0.0170328871867607,1.313094018796315e-06,-70.9905091058343,0.000138018900345,571.4513331135694,0.0145044550042161,-2786.4123254675505,0.0288601015699288,1085.4173306118255,0.0143837206932708,-0.3248646808249124,2.366395539333293e-05,-0.0021574993996766,6.819706355653718e-06,0.3227071814252357,2.7917638569949052e-05,8.78131419663466,3.014380023913332,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][C][Cl][=C][Branch1][C][H][C][=Ring1][#Branch1][H],"InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",[H]OC(=O)c1sc(Cl)c([H])c1[H]
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139986,[H]OC(=O)c1sc([H])c([H])c1C([H])([H])[H],142.008850432,0.0,15.0,0.0,9.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.284125242158662,0.0012226881559882,-23.80234558296,0.0,-3.4817796591986734,0.0012226881559884,-27.168251702898,0.001239673418115,-27.21256840471267,0.0015723022529854,-1.7603333333333333,0.07371114795832,0.6346666666666666,1.838878009366944,0.1,0.8513947380621988,2.3766666666666665,0.9523204992718226,5.3180000000000005,0.16400914608643,-0.1090000000000005,7.76577162940039,-4.135333333333333,1.3121700855199123,0.15,3.7679000782929473,-1.9236666666666664,0.251615447326537,-1.1826666666666668,1.440108444990631,0.0691117399999999,0.0005371815332827,0.0478875266666666,0.0003040189392674,0.0284353266666666,3.7337504380091246e-05,3826.445333333333,58.83781077107926,888.752,0.0,1481.254,0.0,6196.451333333333,58.83781077107912,26.096666666666668,0.0385529938310028,2.9810000000000003,0.0,4.968,0.0,34.04566666666667,0.0385529938310061,23.29433333333333,0.7931017168896645,29.229666666666663,0.0040414518843288,40.748000000000005,0.0,93.27233333333334,0.7911651744947732,-0.4005291333333333,0.000327844266891,-0.2826265,0.000273428802433,0.1179026666666666,0.0005480809642136,-0.3415777999999999,0.0001265004743074,3577.0745423333333,1.817236453391774,94.48409466666668,0.0235868213274588,-780.3717750452357,0.0006064163943253,-777.7288409730587,0.0,-2.642934072177051,0.0006064163943205,-1.4191519874076464,0.1131441108314453,0.280110013729229,1.601767171168876,-0.0476553336218124,0.7535989875593484,1.9709396831518449,0.6793774823558822,0.0549692877425244,0.0025983227648775,0.0466892696003897,0.0002546013823294,0.0253538131001805,0.000526809318502,-54.70919669481017,0.0016202899541086,512.6167938025084,0.1656142800880417,-2087.041643412341,0.3540541946068138,848.7688851397188,0.1888931483555044,-0.3248762598962058,0.0005707823098461,0.0111753835206745,0.0007697679303131,0.3360516434168804,0.0011921391706326,9.1444356896741,3.208296623733333,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)",[H]OC(=O)c1sc([H])c([H])c1C([H])([H])[H]
139993,[H]OC(=O)c1sc([H])c([H])c1F,145.983778556,0.0,12.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.329490152603,0.0035349929361266,-25.447940884025,0.0,-2.8815492685780058,0.0035349929361269,-28.249903920428,0.0034133923089711,-28.292193687502003,0.0035264603898063,3.834333333333333,1.762127785755997,-0.07,2.7093178108151137,0.7690000000000001,0.997652745197446,4.73,0.9093272238308934,0.577,8.134259093488478,-3.682666666666666,7.685331829747713,-3.9903333333333335,6.36531549362114,-1.6986666666666668,4.006558664656407,-2.4966666666666666,1.3758118815206288,3.4133333333333336,2.0829695949133136,0.0691730366666666,0.0002126833741347,0.0478168333333333,5.205021645808169e-05,0.0282729033333333,1.775870584624207e-05,3250.0356666666667,12.481753936580096,888.752,0.0,1481.254,0.0,5620.042,12.481371679427014,23.196,0.0852467008159238,2.9810000000000003,0.0,4.968,0.0,31.145,0.085246700815926,18.94,0.2363239302313668,29.236,0.0026457513110641,40.83,0.0,89.00633333333333,0.2386259276217421,-0.4278267999999999,0.0061617713394769,-0.3036322,0.0029928199879043,0.1241946333333333,0.0031690056016569,-0.3657294999999999,0.0045772912983553,2839.760605,0.5792034917704298,83.81340133333333,0.0086660303676654,-840.2145865959532,0.0022130654850608,-838.0377345417756,0.0,-2.176852054177554,0.0022130654851267,3.604606262612701,1.6811505965640263,0.1988566215464458,2.413622869982804,0.7782081501537553,0.931661001844568,4.375842577820994,1.1204217038378674,0.0671616400473046,0.0015624709262567,0.0462237592368958,0.0005741575946464,0.0273793720914571,0.0004605854226019,-57.73001890215463,0.0018227151125984,513.8613288002,0.3554535350386346,-2175.0891792236853,0.3468809471391337,878.7476330574851,0.0267338994385233,-0.3444231708770369,0.0070961315831036,-0.0005435151919497,0.003889120851,0.3438796556850872,0.0032070977375367,9.357446862709182,3.3795098454866666,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][F],"InChI=1S/C5H3FO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)",[H]OC(=O)c1sc([H])c([H])c1F
140028,[H]OC(=O)c1sc([H])c([H])c1[H],127.99320036800002,0.0,12.0,0.0,8.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-24.112434126694,3.8286947520482566e-08,-21.222083683723,0.0,-2.8903504429710005,3.8286947231201326e-08,-24.025709709603664,3.849464665453626e-06,-24.065893490235336,3.771651697396155e-06,1.8053333333333332,0.0213853532431273,-0.8413333333333334,0.2785863121787094,-0.332,0.5206275059963696,2.076,0.0009999999999998,4.247,0.2548077706821364,7.286333333333334,1.1444109110513292,-2.7580000000000005,1.441589053787521,1.242,3.2235806178844046,-0.4479999999999999,0.9525103673976468,-1.489,1.3042480592279984,0.1253713666666666,9.624101689624958e-06,0.0483345266666666,6.478713864132521e-06,0.0348852533333333,4.113518364285374e-06,2692.5106666666666,1.0270308336817675,888.752,0.0,1481.254,0.0,5062.517,1.026457987450137,20.104666666666667,0.0020816659994652,2.9810000000000003,0.0,4.968,0.0,28.05366666666667,0.0020816659994661,15.709333333333332,0.0115470053837921,28.425666666666668,0.0005773502691877,40.439,0.0,84.574,0.0112694276695861,-0.4124955333333333,4.138083292219188e-05,-0.2889822333333333,4.9266756878571454e-05,0.1235133333333332,2.7843551018765837e-05,-0.3507389,4.336772993830544e-05,2713.756437333333,0.006616672753799,83.06264466666666,0.0001593748202615,-741.091933969783,1.361033709248176e-05,-738.9257559704387,0.0,-2.1661779993445784,1.3610337085632414e-05,1.555963457950731,0.0203918741903336,-0.8313292430610382,0.260736403616754,-0.3138615965803715,0.4999540963624047,1.8501010045338049,0.0015331959026528,0.1061232554391385,0.0050266111934084,0.046861931479337,0.00023900988109,0.0329578049398486,0.0005540734589475,-50.51656881303831,0.0001958933831915,418.64734729025673,0.0209608938077206,-1847.1806293717768,0.0419032737537497,737.9619012545858,0.0211303728298638,-0.3326519518522094,2.057383161946008e-05,0.00694242526765,6.748401438440342e-05,0.3395943771198595,5.598294857599057e-05,9.240838433559343,3.360970718666665,[H][O][C][=Branch1][C][=O][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H],"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",[H]OC(=O)c1sc([H])c([H])c1[H]
140044,[H]OC(=O)c1sc2c(Br)c(Br)sc2c1C(F)(F)F,407.773680132,0.0,18.0,0.0,17.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-54.634061401833,0.0002568186075287,-50.52268001159401,0.0,-4.111381390238994,0.0002568186075344,-54.540852766173,0.0002649009228425,-54.60500537951567,0.0001874788525081,-1.3606666666666667,0.3376245449213271,-0.4253333333333333,1.0782510530174934,-0.1759999999999999,1.540066232341973,2.0646666666666667,0.5917848708215964,-2.7823333333333338,2.7240442972413894,3.5013333333333336,5.546559504173136,6.189666666666667,2.804000772705552,9.715333333333334,8.201984292433956,-10.263666666666667,2.4960837993411467,-3.407,0.6935437981843684,0.01377411,7.614847142260906e-05,0.0049828256666666,1.085086546471406e-05,0.003730759,6.210080514772921e-07,8756.242333333334,12.63614048407735,888.752,0.0,1481.254,0.0,11126.248666666666,12.636716754495271,51.71633333333333,0.0188237438713269,2.9810000000000003,0.0,4.968,0.0,59.665333333333336,0.0188237438713255,56.01733333333333,0.1599541601001164,35.099,0.0034641016151383,43.904,0.0,135.02066666666667,0.1631206097749017,-0.4223114666666667,0.0002979479876309,-0.3402983333333333,0.0001253610917842,0.0820131333333333,0.0001757324766038,-0.3813048666666667,0.0002109906238043,12169.697667,1.0828396160075136,174.37751200000002,0.0043791218297805,-6698.57136809657,0.0001910319402384,-6695.342261849507,0.0,-3.229106247062191,0.0001910319399759,0.4497759274656218,0.2293581604372325,-0.3798506826731964,1.018768385690619,-0.6733700044243488,1.43240451047601,1.2363364810383357,1.4316085927810045,0.0138394671641164,9.423534212920872e-05,0.0038534608148355,3.8696462369453776e-05,0.0030625504793494,1.983861078429705e-05,-239.24249784268508,0.0007918506414244,2409.016754714441,0.8309161265358557,-14102.276362335446,1.5960823507808328,5233.942618462978,0.7661875915034971,-0.3181051767219654,5.139085232125622e-05,-0.0344022514199476,3.601538718361589e-05,0.2837029253020178,3.754061056065918e-05,7.719953781563327,2.231692176386666,[H][O][C][=Branch1][C][=O][C][S][C][C][Branch1][C][Br][=C][Branch1][C][Br][S][C][=Ring1][#Branch1][C][=Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/C8HBr2F3O2S2/c9-2-5-3(17-6(2)10)1(8(11,12)13)4(16-5)7(14)15/h(H,14,15)",[H]OC(=O)c1sc2c(Br)c(Br)sc2c1C(F)(F)F
140045,[H]OC(=O)c1sc2c(Br)c(Br)sc2c1C([H])([H])[H],353.80194556800024,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.96745902006467,0.0012474886961996,-37.84510841068799,0.0,-4.122350609376674,0.0012474886961979,-41.852470941140666,0.0012854436714186,-41.91228646098967,0.0013796500146938,-3.2923333333333336,0.7809662818158882,0.576,0.6309144157490778,-1.6683333333333332,1.5226964022198692,3.828333333333333,1.50756901445119,-14.054666666666668,6.807569781745416,1.7363333333333333,3.492119747851344,10.655333333333331,0.9888965230666624,-6.713333333333334,7.416137629071708,4.0,3.388897165745812,3.399333333333333,5.8502201952861,0.0201737466666666,4.104589179605141e-05,0.0062824409999999,1.509982109162001e-05,0.0047948636666666,6.5600735768230415e-06,7497.795666666666,28.17305097665755,888.752,0.0,1481.254,0.0,9867.802,28.17307674003581,44.38033333333333,0.0170098010962347,2.9810000000000003,0.0,4.968,0.0,52.32933333333333,0.0170098010962297,48.169,0.2698962763729784,34.24,0.0017320508075627,43.484,0.0,125.892,0.2686317181570314,-0.4036425666666666,0.0001939270309506,-0.3154810333333333,8.248165452591117e-05,0.0881615333333333,0.0001121980540532,-0.3595618,0.0001380359011271,11198.206465666668,2.965898693939198,169.9200536666667,0.0217192036763153,-6401.160891113334,0.0008347749403585,-6398.006326135498,0.0,-3.154564977838163,0.0008347749403588,-0.6659491465438107,0.618994154369387,0.3676388409189294,0.6417678203301306,-0.8838763253543935,1.4642862743516298,1.2521325078472894,1.620872042538327,0.0183537125946685,0.000224910282823,0.0041072823122763,4.402330760622032e-05,0.003358326637123,3.698331704643081e-05,-217.5826779897864,0.0008643253961829,1869.5536968916465,0.407834144082754,-12610.675459440592,0.8203766814293948,4557.554578061649,0.4124885474403862,-0.3043238622936403,0.0002604989027087,-0.0157452308228887,0.0002211366693898,0.2885786314707516,0.0004516425539757,7.852628572403211,2.3989987481466666,[H][O][C][=Branch1][C][=O][C][S][C][C][Branch1][C][Br][=C][Branch1][C][Br][S][C][=Ring1][#Branch1][C][=Ring1][#Branch2][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C8H4Br2O2S2/c1-2-4-6(3(9)7(10)14-4)13-5(2)8(11)12/h1H3,(H,11,12)",[H]OC(=O)c1sc2c(Br)c(Br)sc2c1C([H])([H])[H]
140046,[H]OC(=O)c1sc2c(Br)c(Br)sc2c1O[H],355.7812101240001,0.0,16.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.86593693341333,0.0079646264665882,-39.03245346182701,0.0,-3.833483471586336,0.0079646264665914,-42.77506216076767,0.007948776743272,-42.83301855801367,0.0072770688552589,-1.768333333333333,1.5396689038015068,-0.2313333333333333,0.1544225803868506,-0.6226666666666667,0.8122107690330961,2.144,1.2306222003523255,-17.5,6.425047626282626,-4.590333333333334,2.465442421419193,9.886333333333331,1.3683874938530145,-11.629333333333337,1.3925984106458444,-2.236,2.866785830856572,7.613333333333333,5.060967726960263,0.0203289166666666,0.0001158957140421,0.0062554403333333,9.844222789704577e-06,0.0047834796666666,6.386817152325719e-07,7027.983,180.255082444296,888.752,0.0,1481.254,0.0,9397.989666666666,180.25565977337135,42.651,0.6452325162296135,2.9810000000000003,0.0,4.968,0.0,50.6,0.6452325162296134,44.24033333333333,1.4093293913536802,34.23933333333333,0.0046188021535154,43.5,0.0,121.97933333333332,1.4136620293879807,-0.4046766,0.0007896049581911,-0.3183321,0.0010518824459035,0.0863444999999999,0.0018415224163718,-0.3615043333333332,0.0001313349280783,10356.508884,5.481061810219027,163.35555066666666,0.0256575812642896,-6437.0219548294335,0.0116054643992659,-6434.179920584383,0.0,-2.8420342450514604,0.011605464398872,0.8193264899354716,1.322589480128208,0.0676056827649067,0.277748780181501,-0.1662827947472011,0.9713997719982004,1.5795301232350252,0.2879345576472792,0.0199104814361938,0.0002362248429651,0.0044342126582494,9.527403437576502e-05,0.003626157882652,5.623253209502696e-05,-219.4636291127684,0.0037080267993627,1875.7101416251644,1.2853273046858316,-12673.697994101012,2.5587488620798404,4580.438433860781,1.26545596606665,-0.3018191915297252,0.000171215426476,-0.0150791672866845,0.0013879532029583,0.2867400242430406,0.0015575516286346,7.802597495687076,2.3495547272999997,[H][O][C][=Branch1][C][=O][C][S][C][C][Branch1][C][Br][=C][Branch1][C][Br][S][C][=Ring1][#Branch1][C][=Ring1][#Branch2][O][H],"InChI=1S/C7H2Br2O3S2/c8-1-3-4(14-6(1)9)2(10)5(13-3)7(11)12/h10H,(H,11,12)",[H]OC(=O)c1sc2c(Br)c(Br)sc2c1O[H]
140052,[H]OC(=O)c1sc2c(Br)c([H])sc2c1C([H])([H])[H],275.8914335000002,0.0,18.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.397083860533,0.0012709271742534,-34.19025180338999,0.0,-4.206832057143012,0.0012709271742525,-38.273746311567,0.0012978361873871,-38.32876966328767,0.0013888329069112,-0.6956666666666668,0.7382169961016432,2.325333333333333,1.54335424751848,-1.5333333333333332,0.8966048925437189,2.8823333333333334,1.9084313803051276,0.7509999999999998,5.392168765904866,11.126,6.881852294259154,-4.076333333333333,3.430769641543036,-7.121666666666667,4.453654267377895,5.661666666666666,3.4786509358274698,3.325,1.991206418229913,0.02755267,0.0003645063856779,0.009747624,8.002581510362757e-05,0.0072095636666666,1.9309699281276897e-05,6393.831333333334,22.87984611690665,888.752,0.0,1481.254,0.0,8763.837666666666,22.8792706468839,40.13166666666667,0.0183393929379747,2.9810000000000003,0.0,4.968,0.0,48.08066666666667,0.0183393929379697,39.98033333333333,0.1897164550937355,33.089,0.0026457513110698,42.737,0.0,115.80633333333331,0.192266308367676,-0.395618,0.0002195903231018,-0.3049519,0.0001233546513107,0.0906661666666666,9.68968695745202e-05,-0.3502849333333332,0.0001713815139779,8813.896254,2.5879631209868026,150.59622233333334,0.021786521184749,-3827.865889189318,0.0008429684613671,-3824.65164733339,0.0,-3.21424185592817,0.0008429684613016,0.3198851474659056,0.5543076290994771,1.1655424380285304,1.4249725172519077,-0.8420120115414794,0.8586742005229996,1.660023478022693,1.481994584624873,0.0251557356409325,4.382947453051303e-05,0.0075379556881138,0.00016366124052,0.0058059848544196,9.90564334676166e-05,-149.2996575014117,0.0009001628810744,1296.70352512784,0.4353150695196517,-7885.120881719868,0.8725183304346948,2909.861337436218,0.437143260424992,-0.3040635544033225,0.0004656734817785,-0.0098916385448621,0.0002941921473915,0.2941719158584603,0.0007427118842636,8.004829671190906,2.467153327633332,[H][O][C][=Branch1][C][=O][C][S][C][C][Branch1][C][Br][=C][Branch1][C][H][S][C][=Ring1][#Branch1][C][=Ring1][#Branch2][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C8H5BrO2S2/c1-3-5-7(4(9)2-12-5)13-6(3)8(10)11/h2H,1H3,(H,10,11)",[H]OC(=O)c1sc2c(Br)c([H])sc2c1C([H])([H])[H]
140054,[H]OC(=O)c1sc2c(Br)c([H])sc2c1Cl,295.83681108400003,0.0,15.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-39.269335634438335,0.0005779748728953,-35.69903227517799,0.0,-3.570303359260341,0.0005779748728957,-39.18317585791901,0.0005751516079047,-39.23749202374367,0.000596063803034,-0.3539999999999999,0.069462219947249,-1.4336666666666664,1.8995774091448163,-0.2016666666666666,0.2456630483677456,1.5733333333333333,1.8157676980641917,10.124666666666668,1.1706948079381472,8.864333333333333,9.093925023516157,-13.181,1.8780585720365583,2.8496666666666663,3.5177626886038422,-6.204000000000001,3.597687729639692,3.0560000000000005,2.9262824538994865,0.0243735499999999,0.0002576175415223,0.0086952133333333,4.881546533971947e-05,0.0064086603333333,8.894065736958364e-06,6074.006666666667,5.608316532911983,888.752,0.0,1481.254,0.0,8444.013333333334,5.60858068795855,37.909,0.0175214154679316,2.9810000000000003,0.0,4.968,0.0,45.858,0.0175214154679361,37.92766666666667,0.0528141395209017,33.441,0.0034641016151409,42.94899999999999,0.0,114.318,0.05543464620614,-0.4036207,0.0002269853078946,-0.31621,0.0001121728576795,0.0874107,0.0001214760470216,-0.3599153666666666,0.0001684432347508,8938.190262666665,0.1913695834778645,151.88776099999998,0.0006683135491509,-4248.028982748448,0.0001720433763988,-4245.334719125105,0.0,-2.694263623342522,0.0001720433769188,-1.2331913506817127,0.0232791712432159,0.1720262183964952,1.6886345568702672,0.3355537275245291,0.4090161756721175,1.9080759946264476,0.2293843138239519,0.0244468265347461,0.0002587888822877,0.0080599347073925,0.0001243275902144,0.0060614936902923,5.478049447066148e-05,-165.58334859928746,0.0003959180257247,1419.7001118005098,0.0379994441124569,-8712.771604561734,0.1002345012962961,3210.633860420074,0.0623289730131325,-0.311056981293027,0.0004924849680711,-0.0188696406934715,0.0002568475186649,0.2921873405995553,0.0002422730396081,7.950826599990741,2.37856752198,[H][O][C][=Branch1][C][=O][C][S][C][C][Branch1][C][Br][=C][Branch1][C][H][S][C][=Ring1][#Branch1][C][=Ring1][#Branch2][Cl],"InChI=1S/C7H2BrClO2S2/c8-2-1-12-5-3(9)6(7(10)11)13-4(2)5/h1H,(H,10,11)",[H]OC(=O)c1sc2c(Br)c([H])sc2c1Cl
140065,[H]OC(=O)c1sc2c(Cl)c([H])c([H])c([H])c2c1O[H],227.9647927,0.0,19.0,0.0,14.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.835998560225335,0.0083240671491833,-37.038884018456,0.0,-4.797114541769337,0.0083240671491871,-41.70412930279733,0.0082617525010766,-41.75657698657133,0.0076296483113064,-1.2553333333333334,1.1772877020224637,2.587333333333333,2.331128124606911,1.171,0.8962828794526873,3.2543333333333333,2.4891688037040263,-0.1483333333333337,8.340164346901885,-7.625,7.6495753476908765,-1.356666666666667,6.686405337199752,-4.346666666666667,3.868152832209882,0.5753333333333334,2.9727866276161383,1.505,2.008550472355624,0.0331269033333333,0.0004458627425938,0.0134534066666666,9.608302364795386e-05,0.0095673296666666,1.625547394982188e-05,5986.902333333334,168.61695585359578,888.752,0.0,1481.254,0.0,8356.908666666666,168.61637850556963,40.445,0.6020174416077975,2.9810000000000003,0.0,4.968,0.0,48.394,0.6020174416077975,35.917,1.324160488762596,32.304333333333325,0.006429100507328,42.164,0.0,110.38566666666668,1.33079575192188,-0.3858227999999999,0.0006418202162599,-0.2948541,0.0022823097138644,0.0909687,0.0029237034066402,-0.3403384666666667,0.0008206536256748,7798.192394666666,4.880658178834834,140.08318966666667,0.0530920660770819,-1429.1754760263848,0.011302573957691,-1425.585975730782,0.0,-3.5895002956025714,0.0113025739578383,-1.194808905852329,1.1449273692207085,2.2283767656119564,2.150888561015963,1.0147127720077602,0.8395667880149561,2.856002606840662,2.3539830818986607,0.0281947172805525,0.0010799586494764,0.0133864305261308,0.0001096423426743,0.00917349486118,0.0001258239502667,-92.52861703579738,0.0033859411200599,1065.8743461392198,0.9472352505279348,-4081.345812543296,1.8168040069419704,1678.8347176253071,0.8616756482546547,-0.2951746932387805,0.0011386463516257,-0.006996454547411,0.0012946364777812,0.2881782386913694,0.0023734245844229,7.841733324326329,2.4753856831800003,[H][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][O][H],"InChI=1S/C9H5ClO3S/c10-5-3-1-2-4-6(11)8(9(12)13)14-7(4)5/h1-3,11H,(H,12,13)",[H]OC(=O)c1sc2c(Cl)c([H])c([H])c([H])c2c1O[H]
140115,[H]OC(=O)c1sc2c([H])c(Cl)c([H])c([H])c2c1Cl,245.930905728,0.0,18.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.80852069422,0.0041765834273047,-37.36031943910499,0.0,-4.448201255115007,0.0041765834273073,-41.689900062244,0.003920101731031,-41.743179648013005,0.0040247769765056,-1.5536666666666663,1.978292277024134,-1.727666666666667,0.389072401145768,2.234,0.938279809012216,3.4106666666666663,1.7565888344553864,-4.848666666666667,11.994754784210196,-5.664666666666666,1.8415543253820488,2.1536666666666666,6.006611801451242,6.601666666666667,2.473496378273744,2.766666666666667,1.428261997440712,2.6950000000000003,6.203756362076125,0.0361603133333333,0.0003979330202852,0.0091039086666666,1.792111350701382e-05,0.0072727676666666,4.746692462476526e-06,6081.587,14.72546837964738,888.752,0.0,1481.254,0.0,8451.593333333332,14.725806508756374,40.04833333333334,0.0715984171147217,2.9810000000000003,0.0,4.968,0.0,47.99733333333333,0.0715984171147217,36.86333333333334,0.2298202195920364,32.87766666666667,0.0098149545762223,42.395,0.0,112.13633333333333,0.2202869340958171,-0.4020051666666666,0.005120871773764,-0.3093337333333333,0.0028610255667039,0.0926714,0.0022602752664222,-0.3556694333333333,0.0039909063285591,8638.957406333333,0.56043998681555,147.86941066666665,0.0178760722009342,-1813.4760787986609,0.0019623761797554,-1810.0954530736117,0.0,-3.380625725050019,0.0019623761797721,-1.2280169002884618,1.752898333684792,-1.3654001425878046,0.3278753789285012,1.7771136456454888,0.7618951473310437,2.740741967358675,1.5128956341650912,0.0359323900476014,0.0005770288241175,0.0091661670433168,1.5542526530108858e-05,0.0073029607383948,1.416079406503496e-05,-106.93057838883352,0.0036608546116257,1143.189085394986,0.0724226927034449,-4766.357995813707,0.8059900646624849,1916.6333311660856,0.735272879252831,-0.313778829007687,0.0059011909067151,-0.0213229526633844,0.0035366920792278,0.2924558763443026,0.0023649922295695,7.958133833555357,2.52171853396,[H][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][Cl],"InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)",[H]OC(=O)c1sc2c([H])c(Cl)c([H])c([H])c2c1Cl
140116,[H]OC(=O)c1sc2c([H])c(Cl)c([H])c([H])c2c1O[H],227.9647927,0.0,19.0,0.0,14.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.841935510538335,0.008525127442488,-37.03888401845599,0.0,-4.803051492082346,0.00852512744249,-41.71008382627567,0.0084686620655061,-41.76201618204933,0.0078178219052231,0.1709999999999999,1.3769807551305864,0.4576666666666666,0.8057272077653411,-1.1853333333333331,2.391685249637446,1.9493333333333331,2.2435840375019014,0.3820000000000004,5.094467685637038,1.0103333333333333,2.206177765578589,1.2693333333333332,1.518957646984712,-3.495000000000001,7.690135759529866,1.4246666666666667,1.113833620130643,-1.6513333333333335,3.581307210130588,0.0508744833333333,0.000300184810464,0.009508594,6.8973895786744e-06,0.0080112536666666,1.2348875468371186e-05,5868.168000000001,170.9932523697936,888.752,0.0,1481.254,0.0,8238.175000000001,170.99325236979308,40.129,0.6001574793335549,2.9810000000000003,0.0,4.968,0.0,48.078,0.6001574793335549,34.73766666666667,1.3616814360684115,32.39966666666667,0.0080829037686523,42.164,0.0,109.301,1.3700525537365384,-0.3879442999999999,0.0004362301571418,-0.2969352333333333,0.0021059485424229,0.0910090999999999,0.002542018693873,-0.3424398,0.0008349444352769,7788.597952,4.160396956375384,139.99510033333334,0.0451433567463898,-1429.182312128168,0.0113275134711639,-1425.585975730782,0.0,-3.596336397386192,0.0113275134712293,-0.0715611256743494,1.4158607450353928,0.360465274802831,0.7123654337625845,-0.8653130302507588,2.180584863046673,1.9525458274252443,1.6953341756889482,0.0494513321046586,0.0014082370784191,0.0094970157628889,9.443728057434293e-06,0.0079725772937838,2.9132923234782225e-05,-92.53107037500249,0.0034805559365182,1040.2343459073516,1.108947597977598,-4029.956412283684,2.154470109188212,1653.0807684041526,1.0375253417352546,-0.2960084444082843,0.0009380164289121,-0.0081257000659419,0.0011298712559642,0.2878827443423423,0.0020678763003191,7.833692509397215,2.476485023739999,[H][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][O][H],"InChI=1S/C9H5ClO3S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3,11H,(H,12,13)",[H]OC(=O)c1sc2c([H])c(Cl)c([H])c([H])c2c1O[H]
140120,[H]OC(=O)c1sc2c([H])c(O[H])c(O[H])c([H])c2c1[H],209.998679672,0.0,20.0,0.0,14.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-41.85806698607866,0.0052056420755243,-36.71744859780699,0.0,-5.140618388271673,0.0052056420755213,-41.713330004343,0.0049139735306036,-41.76502855428166,0.0045595476896945,-2.8096666666666668,0.3209241862704234,-0.6656666666666667,0.6449126555847182,0.428,1.2532609464911926,3.144666666666667,0.1683042879231937,7.811333333333333,4.623440313590447,8.567666666666666,4.624240730469526,-0.9616666666666668,0.3340079839365122,-11.303666666666668,3.924816598687553,1.8856666666666664,0.3104711473443762,-6.849333333333333,4.828175776971395,0.0606453766666666,0.0001341201089819,0.0108224233333333,3.571698942147372e-06,0.0091854596666666,2.497529646194604e-06,5943.685,105.02233996631394,888.752,0.0,1481.254,0.0,8313.691333333334,105.0220444779734,41.49066666666667,0.2860984678975703,2.9810000000000003,0.0,4.968,0.0,49.43966666666668,0.2860984678975657,34.935,0.7431466880771271,31.96033333333333,0.0023094010767577,41.913,0.0,108.80866666666668,0.7460330645040706,-0.3853272,0.0014663856382275,-0.2895089666666666,0.0012466893812547,0.0958181999999999,0.0002197318138094,-0.3374180666666666,0.0013565086410832,6978.486353666667,6.247062540760933,132.05102433333332,0.0634969708280191,-1044.8650739039415,0.0045838503363657,-1041.076498387953,0.0,-3.788575515988441,0.004583850336366,-2.362349825034683,0.2980962384621933,-0.5876724647588706,0.5887120631844479,0.374290870400968,1.1632394994043358,2.690986760988666,0.1602457112944355,0.0550978160314577,0.0007282055382648,0.0106422918011336,2.2293911025671783e-05,0.0089317693532184,1.6354864705332967e-06,-78.1236445331617,0.0028858730492722,944.3126133950096,0.3926449201805934,-3307.52069978671,0.8510406434502531,1396.4766522218597,0.4566556822092321,-0.2925734974405385,0.0037949559454747,0.0001147377506216,0.0010037798747094,0.2926882351911602,0.0027911762520071,7.964456643080737,2.607347367479999,[H][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Branch1][Ring1][O][H][C][Branch1][C][H][=C][Ring1][N][C][=Ring1][#C][H],"InChI=1S/C9H6O4S/c10-5-1-4-2-8(9(12)13)14-7(4)3-6(5)11/h1-3,10-11H,(H,12,13)",[H]OC(=O)c1sc2c([H])c(O[H])c(O[H])c([H])c2c1[H]
140130,[H]OC(=O)c1sc2c([H])c([H])c([H])c(Cl)c2c1Cl,245.930905728,0.0,18.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.80591683740833,0.0052542466158454,-37.36031943910499,0.0,-4.445597398303342,0.0052542466158477,-41.68720113518034,0.0050688153568461,-41.740289179725,0.0050973109446304,-3.056666666666666,1.9648619120267288,-1.725666666666667,2.008555285107516,0.3699999999999999,0.811613824426371,3.869,2.1880774666359506,1.6710000000000005,13.114625881053565,-0.1819999999999998,9.925526333651028,-3.01,7.79626141172806,0.1129999999999998,3.584883819595832,2.486666666666667,3.097044451300841,1.34,5.330487407357792,0.0255522033333333,5.416993661924701e-05,0.0141738033333332,4.2920613151822605e-05,0.0091168413333333,1.237275027361819e-05,6071.508000000001,14.485370171314528,888.752,0.0,1481.254,0.0,8441.514000000001,14.48537017131375,39.99666666666666,0.1593873688010843,2.9810000000000003,0.0,4.968,0.0,47.94566666666666,0.1593873688010828,36.77966666666666,0.0696730459599192,32.55833333333333,0.0030550504633072,42.395,0.0,111.73333333333332,0.0688791211713202,-0.3964998,0.0048098429111562,-0.3075373666666666,0.0029306209654838,0.0889624333333333,0.0018796336141209,-0.3520185999999999,0.0038701694652818,8646.159730333333,2.6839647953714847,147.93291166666666,0.0029045079330737,-1813.4651320773623,0.0073686667615998,-1810.0954530736117,0.0,-3.3696790037511164,0.0073686667615041,-2.846150679949257,1.8392195880186168,-2.0440818342090217,1.838991520633704,0.54595641245342,0.7368153030335399,3.7569357337029694,2.236299420753841,0.0225543175431468,0.0007055264361533,0.013958849187068,7.873418461166593e-05,0.0086216401246381,0.0001292090292777,-106.93576786397452,0.0030566055426762,1185.696470554574,0.3474505071577354,-4851.880082168126,0.7210884753826614,1959.664181606934,0.4748448068838285,-0.3060908924090358,0.0049281476238929,-0.0196324711604941,0.0027591562621284,0.2864584212485416,0.0021776425922145,7.794934683962566,2.420792358406666,[H][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=Ring1][=N][Cl],"InChI=1S/C9H4Cl2O2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,(H,12,13)",[H]OC(=O)c1sc2c([H])c([H])c([H])c(Cl)c2c1Cl
140136,[H]OC(=O)c1sc2c([H])c([H])c([H])c([H])c2c1Cl,211.96987808000003,0.0,18.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.76072410934967,2.029557885150997e-06,-33.27127706807999,0.0,-4.489447041269678,2.029557885150997e-06,-37.63367512341867,4.618205514585001e-06,-37.68363471800767,5.5568855546024175e-06,-2.310333333333334,0.0025166114784236,1.6436666666666666,0.0831043520721588,-0.3133333333333333,0.3263377595886405,2.8663333333333334,0.0011547005383791,6.9190000000000005,0.0276224546338658,11.048,0.5738475407283716,-6.251333333333334,0.6207707574727832,-3.220333333333334,2.026169867837673,1.218,1.081563220528509,-0.6676666666666667,0.6004051409950896,0.0374635566666666,7.682638435676113e-06,0.0170192666666666,2.140124606963096e-06,0.01170303,3.764306044950247e-07,5261.429,1.1529596697193534,888.752,0.0,1481.254,0.0,7631.435,1.1529596697188709,36.062666666666665,0.0045092497528205,2.9810000000000003,0.0,4.968,0.0,44.01166666666666,0.0045092497528274,31.45266666666667,0.0056862407030767,31.748,0.0,41.948,0.0,105.14866666666668,0.0056862407030738,-0.3916529666666666,5.42432791538383e-06,-0.3000286333333333,1.5135499110828449e-05,0.0916243333333333,9.85511711413466e-06,-0.3458408333333333,1.0267586538918466e-05,7190.355823666668,0.0070439351453495,135.47606333333334,0.0001034665807703,-1354.0256988891667,9.6115134486701e-06,-1350.6092962792768,0.0,-3.416402609890156,9.611513357175068e-06,-1.9419762761746284,0.0022488167100105,1.147342826609454,0.0580172565749879,-0.2074071725295115,0.2341971151932987,2.273652711392336,0.00144958279015,0.0374786034764789,1.113667846676668e-05,0.0153435788724825,7.671501522787346e-06,0.010924096743317,9.6819611095448e-07,-86.45529050789003,8.620698331620409e-05,949.1871915780762,0.0039173440352548,-3745.1498440680166,0.0077327894858488,1528.4016068154397,0.0038941601514644,-0.3056127209580617,4.66192047098439e-06,-0.012510870069737,2.678640650322812e-05,0.2931018508883246,2.9901090852219815e-05,7.975711705262557,2.493226384066666,[H][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][Cl],"InChI=1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)",[H]OC(=O)c1sc2c([H])c([H])c([H])c([H])c2c1Cl
140138,[H]OC(=O)c1sc2c([H])c([H])c([H])c([H])c2c1O[H],194.003765052,0.0,19.0,0.0,13.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.79128683700667,0.0081944677370016,-32.949841647430986,0.0,-4.841445189575675,0.0081944677370028,-37.651173335009,0.0081217451720467,-37.699749016111,0.0074707344928124,-1.969,1.644599343305232,0.432,0.0370405183549042,0.6213333333333334,0.3683494717429812,2.221,1.4557887896257478,7.782,4.675784105366715,1.483666666666667,3.6187694501492262,-2.512,0.7468761610869636,4.733666666666667,4.601932891007141,-1.9576666666666664,0.6331700666750865,-5.2700000000000005,3.942640358947288,0.0539977533333333,0.0002999864145812,0.0173640333333333,2.601924351962072e-05,0.0131391333333333,3.241465769267566e-05,5047.218333333333,170.08156431939736,888.752,0.0,1481.254,0.0,7417.224666666666,170.08214165612256,36.20366666666667,0.6125980193677841,2.9810000000000003,0.0,4.968,0.0,44.15266666666667,0.6125980193677841,29.308666666666667,1.360838099603818,31.250333333333334,0.0092376043070329,41.678,0.0,102.236,1.3700755453623763,-0.3797629666666666,0.0005423341251786,-0.2885886666666666,0.0024162717589983,0.0911743333333333,0.0029585181465276,-0.3341758333333333,0.0009369862396712,6419.571916666667,3.864565983571268,127.64085333333333,0.0492074988424767,-969.730452885648,0.0112545345523523,-966.0998189364489,0.0,-3.6306339491991744,0.0112545345524842,-1.493956740365607,1.6272193935054198,0.4547228159621574,0.0511459505266683,0.7832111599314936,0.3781173033269676,1.9579414488471452,1.2732943241774943,0.052865862034171,0.0002905840024551,0.016374071985308,0.0002210014518669,0.0125019802886833,0.0001449453077937,-72.05331881909626,0.0032948906140178,855.2784358867699,1.122060690783763,-3026.4005119111257,2.1504037295091445,1273.4543893470436,1.0202351128962468,-0.2898763188067489,0.0007201542184723,-0.000684079454688,0.0015264648023685,0.2891922393520608,0.0022465465234669,7.869325701904668,2.4809812540666663,[H][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][O][H],"InChI=1S/C9H6O3S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4,10H,(H,11,12)",[H]OC(=O)c1sc2c([H])c([H])c([H])c([H])c2c1O[H]
140140,[H]OC(=O)c1sc2c([H])c([H])c([H])c([H])c2c1[H],178.008850432,0.0,18.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.703505357309005,0.0015476204655895,-29.182234697055,0.0,-4.521270660254005,0.001547620465585,-33.56875992657367,0.0015007347881442,-33.61543283556633,0.0014356172878316,-5.061,0.0931450481775601,0.2753333333333332,3.3717734700500466,0.3873333333333333,0.9453519626749252,5.8276666666666666,0.2964697848572992,-14.481,1.415182320409636,2.7940000000000005,14.879016634173109,7.859999999999999,0.4927565321738505,0.282,4.002646249670335,-0.0713333333333333,0.8243423641505593,6.621333333333333,0.9411106913287796,0.0769520233333333,0.0001735877876848,0.0175545266666666,3.452770530072048e-05,0.0142938866666666,1.6944634352305665e-05,4470.681333333333,24.597276522683032,888.752,0.0,1481.254,0.0,6840.687999999999,24.59669929075841,32.57566666666667,0.0448590384798116,2.9810000000000003,0.0,4.968,0.0,40.52466666666667,0.0448590384798118,26.006666666666664,0.1380772730514812,30.80366666666667,0.0005773502691877,41.42100000000001,0.0,98.23133333333334,0.1375003030299666,-0.3992869333333333,0.0028961952529712,-0.2984842,0.0004305012311249,0.1008027666666666,0.0024657236307691,-0.3488855666666666,0.0016633480042773,5862.3997266666665,9.75759138590696,123.00397866666668,0.0934056188102905,-894.5686866414953,1.9417790112682343e-05,-891.1231394849441,0.0,-3.445547156551356,1.941779011237395e-05,-4.360354198554901,0.053356943741298,0.3883867712536236,3.0084231899812752,0.350657098963187,0.8339235772252758,5.07324631633442,0.2681108722222109,0.0684637640133835,0.0041922616032359,0.0161462642453683,3.1639914793619416e-05,0.0132747943633708,0.0001947224964688,-65.9735360613841,0.0008562742655485,731.9217696765646,0.1365717705584048,-2676.188336585991,0.3345629041374525,1115.680167508908,0.1972529494930885,-0.3144895951461071,0.0007521010845613,-0.0111089779931727,0.0006733766944172,0.3033806171529343,0.0014254056444876,8.255411325595357,2.742984404873333,[H][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][=Ring1][=N][H],"InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)",[H]OC(=O)c1sc2c([H])c([H])c([H])c([H])c2c1[H]
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165417,[H]OC([H])([H])c1c([H])c([H])c(Cl)c([H])c1[H],142.018542524,0.0,16.0,0.0,9.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.15798623467067,0.0015778528067029,-23.557586032444004,0.0,-3.6004002022266746,0.0015778528067036,-27.029238810440003,0.0014514045123815,-27.072483071537004,0.001369242202123,-1.6773333333333331,1.643420315480289,0.234,1.0372034515947195,0.505,0.5756743871321703,2.2213333333333334,1.1809827828268002,-6.020666666666667,7.023065166530447,2.5733333333333337,2.8666468797766727,3.119333333333333,3.378824401079957,-2.490333333333333,2.095815433985859,-0.0859999999999999,1.5383734917112943,2.901333333333333,3.666023231423027,0.1562370333333332,0.0013729098671556,0.0222844533333333,3.5154483829711405e-05,0.0197309666666666,8.181968121016758e-05,3555.238666666666,39.71336173548296,888.752,0.0,1481.254,0.0,5925.245333333333,39.7127843941131,25.472,0.0953100204595503,2.9810000000000003,0.0,4.968,0.0,33.421,0.0953100204595503,20.715666666666667,0.1789422625690568,29.54233333333333,0.0063508529610849,40.757,0.0,91.01533333333332,0.1731771732455855,-0.3957641666666666,0.0039124435872397,-0.240495,0.0035108036444666,0.1552691666666666,0.0004309905374058,-0.3181295666666666,0.0037107859091213,3734.523419,3.634574415233689,96.223096,0.0462392322492537,-805.8628228591966,0.0012575496617234,-803.0694747682045,0.0,-2.793348090992064,0.0012575496617563,-1.6413957480947474,1.4969024877638362,0.2352572937208352,0.9277373479935104,0.4092075189720054,0.504869705793564,2.0787590112690246,1.117995397445266,0.1528154438507261,0.0004096847289095,0.0195378728436391,0.0001876008806413,0.0175051388138948,0.000245947441401,-54.5270543086822,0.0001967070464571,476.3241690189207,0.0962943064647965,-2048.577458756195,0.0225794864751681,820.9252675546077,0.0897325474568973,-0.3167436667357475,0.0044112373477549,0.0488370699589236,0.0033484855688861,0.3655807366946711,0.0011185371155169,9.947963658493371,4.225091401833333,[H][O][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C7H7ClO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2",[H]OC([H])([H])c1c([H])c([H])c(Cl)c([H])c1[H]
165970,[H]OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H],108.05751487599998,0.0,16.0,0.0,8.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-23.105248323274,0.0015604030601691,-19.468543661419,0.0,-3.636704661855001,0.0015604030601703,-22.968230526472336,0.0014193886340043,-23.00807171608433,0.0013452534942221,0.3853333333333333,1.493013507418246,-0.8336666666666667,0.5697844621726125,-0.228,1.0259181253881813,1.814333333333333,0.0964589722801011,-0.1276666666666666,7.000772124082696,2.543,0.3804247626009643,1.8563333333333332,4.6242098063705255,0.0223333333333332,3.848337606465074,0.3143333333333333,1.160288900805887,-1.7286666666666666,2.5700315821665174,0.1627168666666666,0.0048187528566355,0.04990085,0.0003096744272619,0.0396638066666666,0.0010546197670408,2800.034,39.54610033871889,888.752,0.0,1481.254,0.0,5170.04,39.54610033871815,21.533666666666665,0.1134430841141658,2.9810000000000003,0.0,4.968,0.0,29.482333333333333,0.1138083183837315,15.912,0.2412218895539944,28.008,0.0099999999999988,39.933,0.0,83.85266666666668,0.2418146673246524,-0.3979125333333333,0.0080561368423911,-0.2249709333333332,0.0056482778174708,0.1729415666666666,0.0025374928459668,-0.3114417333333333,0.0068405062278557,2823.348749,3.2275628673184,84.11247099999999,0.0482475282682927,-346.40878341348844,0.0016048733920352,-343.58331797387086,0.0,-2.825465439617536,0.0016048733920208,0.2319803825859894,1.43460080537395,-0.7363341287136617,0.4494808948956495,-0.1996690634619945,0.8705401949144201,1.6205146652024187,0.1807124215122279,0.1616486090261973,0.004343004270193,0.049859488839899,0.0003675896035672,0.0396029133440166,0.0010836122014824,-34.04881567938184,0.0007332773910867,342.87450147157665,0.0864535078804562,-1147.6434987245473,0.1514823683053217,492.416363848748,0.1268800822767493,-0.3241843041301636,0.0075640878501931,0.0598092433378195,0.0055144958595228,0.3839935474679832,0.0020686574756863,10.44900201757028,4.705982147193333,[H][O][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",[H]OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
166228,[H]OC([H])([H])c1c([H])n([H])c(=O)n([H])c1=O,142.037842052,0.0,16.0,0.0,10.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.84287278652233,0.0012897889628984,-27.841847614127,0.0,-4.001025172395335,0.0012897889628973,-31.718068891732003,0.0012702129712721,-31.76226168852533,0.0007933020712557,-0.2446666666666667,0.6917241743161311,3.1956666666666664,0.4475581898852186,-1.0776666666666668,1.5659611532005937,3.671666666666667,0.2397526503155562,-15.064,1.0841701895920208,0.9083333333333332,1.5346156956493482,6.3566666666666665,2.614060506823309,0.2496666666666667,3.927853145591537,1.5276666666666667,3.643038475412157,8.706999999999999,1.5604047551837317,0.0900351166666666,0.0093573061262755,0.0326430233333333,0.0005509882507216,0.0243985866666666,0.0005753034556069,3880.268666666667,115.8890571379944,888.752,0.0,1481.254,0.0,6250.274666666667,115.88905713799404,27.587666666666667,0.3331371089106285,2.9810000000000003,0.0,4.968,0.0,35.53666666666667,0.3331371089106295,22.761,0.8974480486356855,29.503666666666664,0.1070996420784561,40.747,0.0,93.01166666666666,1.0045099966318516,-0.4151686666666667,0.0012496811366637,-0.2815124333333333,0.0036768446925772,0.1336562333333333,0.0024283949973867,-0.3483405666666666,0.0024629456070594,3073.576567,6.183512327152562,84.00735566666667,0.0860496188099254,-528.8014525345525,0.0011943225957079,-525.9803256748306,0.0,-2.8211268597218577,0.0011943225956928,-0.1293239910705553,0.7578544330901616,2.9727028496080443,0.3137944018975428,-1.043298689812128,1.3737127851402229,3.40402449462145,0.3034164940259197,0.086966113193847,0.0064563890728808,0.0317305719171311,0.0002960781354054,0.0237003917581458,0.000541472536955,-47.94864529082785,0.0013104558350792,528.5582046696218,2.7570504880771964,-1768.8691407248982,5.417101663191481,759.465545255886,2.6601439532149445,-0.3279159664823035,0.004175374280281,0.0213891915953726,0.0035309544758189,0.3493051580776763,0.0006561855257602,9.50508237851488,3.6369732277266658,[H][O][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][N][Branch1][C][H][C][=Branch1][C][=O][N][Branch1][C][H][C][Ring1][#Branch2][=O],"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)",[H]OC([H])([H])c1c([H])n([H])c(=O)n([H])c1=O
166406,[H]OC([H])([H])c1c([H])oc([H])c1[H],98.036779432,0.0,13.0,0.0,7.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-21.87087249225833,0.0003828900907442,-18.862592341193,0.0,-3.0082801510653367,0.0003828900907443,-21.76376404852933,0.0004482281675545,-21.801672070053662,0.0003922699145195,0.9183333333333332,0.2080969325418646,-0.0573333333333333,0.9331507559517558,0.6659999999999999,1.196697121246642,1.6786666666666668,0.2317678436136758,-3.858333333333333,0.8770229947574542,-3.0706666666666664,2.4023601589548,1.7139999999999995,2.6518938515709864,-0.6203333333333335,3.78790262986436,-0.1196666666666666,2.2957363379389486,2.144333333333333,1.775523678618039,0.2409548666666666,0.0060846845968655,0.0622481933333333,0.0011076927054618,0.0530390233333333,0.0014441574593628,2253.065333333333,16.272204347700626,888.752,0.0,1481.254,0.0,4623.072,16.271898598504052,17.207333333333334,0.0284487843911345,2.9810000000000003,0.0,4.968,0.0,25.156333333333333,0.0284487843911352,13.032000000000002,0.1039278595950087,27.109666666666666,0.0153079500042736,39.643,0.0,79.784,0.1195115057222591,-0.3968774333333333,0.0025130207646044,-0.2167353666666666,0.0021686765142209,0.1801420666666666,0.000347728634618,-0.3068064,0.0023407242212614,1829.572387,0.7747590379652943,66.23393466666667,0.014659688002591,-344.1857960958,0.0007916562814497,-341.95881291879385,0.0,-2.2269831770060287,0.0007916562814818,0.690114576394158,0.1717583158445355,-0.1772799041118354,0.8588134801502431,0.6084842734177893,0.9504853249091992,1.3888295386147131,0.3067926670402666,0.2316772351947582,0.0034811060096152,0.0615054770318545,0.0013304745351597,0.0522662292088318,0.0016271831127996,-32.17366426324896,0.0004833187183234,289.62606711920023,0.2148480255270372,-1041.3746118049105,0.4136471817088715,439.74141966892125,0.1984976452871881,-0.312151906677784,0.0020154720327667,0.0798120790119361,0.0035624200291426,0.3919639856897201,0.0024494381887761,10.665888800197251,4.901917832893333,[H][O][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][O][C][Branch1][C][H][=C][Ring1][#Branch1][H],"InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2",[H]OC([H])([H])c1c([H])oc([H])c1[H]
166982,[H]OC([H])([H])c1nnn(-c2nonc2N([H])[H])c1[H],182.055223432,0.0,19.0,0.0,13.0,0.0,8.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-39.333493530546,0.005874642218097,-34.497537308866995,0.0,-4.835956221679003,0.0058746422180981,-39.19119012906267,0.0061805054939935,-39.241308935079,0.0064093262680965,-0.975,1.619306332971004,3.651666666666667,1.201192046815718,0.3493333333333334,2.0643406534129327,4.432666666666667,0.6804420132041624,-2.580666666666666,10.492642485729386,15.431333333333336,1.776176886836818,-0.4593333333333333,7.62854542710033,1.702,3.934656147619509,-1.0806666666666664,7.481523530226537,3.04,4.3683084826967065,0.0708449666666666,0.0059020637631452,0.01476507,0.0004569111420177,0.01265385,0.0003276954535845,5353.798666666667,93.73220394471302,888.752,0.0,1481.254,0.0,7723.804666666666,93.73220394471365,35.693666666666665,0.4166609332938845,2.9810000000000003,0.0,4.968,0.0,43.64266666666666,0.4166609332938865,32.815666666666665,0.5462383484646015,31.18166666666667,0.0361155552820846,41.486,0.0,105.484,0.5553278311051886,-0.4027660333333333,0.0017532443763871,-0.2984908,0.0032047853079418,0.1042752666666666,0.0038654547653973,-0.3506283999999999,0.001713719825409,4953.591410333333,4.470322650095287,107.09328033333334,0.0601602973092186,-672.2358529226453,0.0062700342803416,-669.0933128323892,0.0,-3.142540090256224,0.006270034280257,-1.486304465363309,1.799648492669658,3.5750593659253536,1.5323123021324705,0.3543672544521325,2.193521016888445,4.669091318168574,0.6092777780999769,0.0629372981071973,0.0032284450198613,0.0140423328438851,0.0003741216908057,0.0120515896631118,0.0003680743912697,-61.12737157435701,0.0056733364080668,781.1580952480364,1.284782664938417,-2463.6724600298558,2.945674431977146,1071.4152861254067,1.660258072266206,-0.3382454779163013,0.0147171666033492,0.0055225282963036,0.000884354996815,0.3437680062126049,0.0141958993304199,9.35440872425368,2.837475991373333,[H][O][C][Branch1][C][H][Branch1][C][H][C][N][=N][N][Branch1][=N][C][=N][O][N][=C][Ring1][Branch1][N][Branch1][C][H][H][C][=Ring1][=N][H],"InChI=1S/C5H6N6O2/c6-4-5(9-13-8-4)11-1-3(2-12)7-10-11/h1,12H,2H2,(H2,6,8)",[H]OC([H])([H])c1nnn(-c2nonc2N([H])[H])c1[H]
166992,[H]OC([H])([H])c1no[n+]([O-])c1C(=O)N([H])[H],159.02800564,0.0,16.0,0.0,11.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.027657788730664,0.0043498386698768,-32.028499590481,0.0,-3.999158198249669,0.0043498386698796,-35.910961565836004,0.0046482877062164,-35.95804607214634,0.004919550186321,0.4326666666666667,3.97045769821734,-1.6663333333333332,2.430929314754613,-0.1846666666666666,1.6828004437048778,3.789,2.7331827600802696,1.1439999999999997,8.820213319415807,7.117,1.06820971723721,-8.184666666666667,4.287195042604585,-5.548333333333333,2.979746018259498,3.5683333333333334,3.1485301861874118,7.040666666666667,4.675419802898273,0.0518457499999999,0.0034325023489576,0.03571187,0.0032099309760959,0.0215633366666666,0.0010742009891232,4659.599,48.14677139746745,888.752,0.0,1481.254,0.0,7029.605333333333,48.14619451559354,31.459666666666667,0.0604345375868236,2.9810000000000003,0.0,4.968,0.0,39.40866666666667,0.0604345375868253,27.927666666666667,0.502277147930633,30.08666666666667,0.0689951689129989,41.084,0.0,99.09766666666668,0.5715263190206844,-0.4301033999999999,0.005636302363252,-0.3185066333333333,0.0068802357353025,0.1115967666666666,0.0012440050013296,-0.3743050333333333,0.0062582800587168,3256.5939030000004,2.6107226040857547,85.05294133333332,0.0511008564931552,-619.7850136272314,0.0026912860266602,-617.1788295253103,0.0,-2.6061841019210306,0.0026912860266927,0.1284650348075898,3.697202872954669,-1.5564894334647732,2.112026637398003,-0.104909947589693,1.4177178487940545,3.5362602980266025,2.2488746596223947,0.0500622319325413,0.0020478171667404,0.0338429052955322,9.844192618872638e-05,0.0206259122219292,0.0001771540777627,-54.7773534830548,0.0064467136455029,638.6894261765638,2.469051599941225,-2112.9239672114027,5.0715777247635865,909.2344350312284,2.5992375087056105,-0.3487524841206357,0.0097444799888026,-0.0129411001353881,0.0092149945339604,0.3358113839852475,0.0005318363477481,9.137897894176165,3.036704256473332,[H][O][C][Branch1][C][H][Branch1][C][H][C][=N][O][N+1][Branch1][C][O-1][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][H][H],"InChI=1S/C4H5N3O4/c5-4(9)3-2(1-8)6-11-7(3)10/h8H,1H2,(H2,5,9)",[H]OC([H])([H])c1no[n+]([O-])c1C(=O)N([H])[H]
167119,[H]OC([H])=C([H])[H],44.026214748,0.0,7.0,0.0,3.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-10.343745143856331,0.0033174278586437,-8.92813074885,0.0,-1.4156143950063331,0.0033174278586436,-10.284489568624334,0.0031703039647687,-10.31375927596,0.0029055990378025,-0.3839999999999999,0.4783544710776727,0.7413333333333333,1.7598867387798949,-0.2423333333333333,0.4791005461626331,1.741666666666667,0.3712375699378138,1.3103333333333331,1.3197519969044689,-1.0683333333333334,4.223734879621747,0.4133333333333333,0.582814149908299,0.2506666666666666,0.7202599067929114,0.2983333333333334,0.3358040102996588,-1.7233333333333334,0.7762862444571159,2.110835,0.0845044770470769,0.3532346999999999,0.0050858696758764,0.3025227333333333,0.0019279305182846,597.5183333333333,94.37129691454568,888.752,0.0,1481.254,0.0,2967.5246666666667,94.37072006895669,5.910333333333334,0.3364704048402074,2.9810000000000003,0.0,4.968,0.0,13.859333333333332,0.3364704048402083,2.8476666666666666,0.5771882997197133,21.49833333333333,0.0196299091524492,37.257,0.0,61.60333333333333,0.5578972426292594,-0.3853496333333333,0.0020866069594758,-0.1914713,0.0008023586230607,0.1938783666666666,0.0012842584098744,-0.2884104333333333,0.0014444598898319,429.155372,0.654240623834977,32.31862266666667,0.0216371418013901,-153.64413727770742,0.0017406323050001,-152.58284945674518,0.0,-1.0612878209622163,0.0017406323050369,-0.4964352410590139,0.484326836857646,0.8578054615111871,1.564070526002613,-0.2088249281439071,0.4630228232650291,1.648760021602927,0.5970710429152385,1.9679855486577995,0.0066036421262709,0.3248901782932189,0.0058211774615153,0.2788450537258107,0.0041651278528084,-14.394368185489055,0.0016386235334121,70.53668870789521,0.1868726595285077,-347.69220489907644,0.3060981479196241,137.90695416663752,0.1191585381224564,-0.3122113807758068,0.0030035434447082,0.110850048914861,0.0007897148106599,0.4230614296906679,0.0022139734415749,11.51209378788464,5.275701786713333,[H][O][C][Branch1][C][H][=C][Branch1][C][H][H],"InChI=1S/C2H4O/c1-2-3/h2-3H,1H2",[H]OC([H])=C([H])[H]
169507,[H]OC1(O[H])C(=O)c2c([H])c([H])c([H])c([H])c2C1=O,178.02660867199998,0.0,19.0,0.0,13.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.56002966915767,8.801715743361307e-06,-33.570991727404994,0.0,-4.989037941752673,8.801715740345238e-06,-38.418708417828334,2.615738108926989e-06,-38.467180209208,3.688147512354951e-05,3.8426666666666662,0.0466082968293555,0.368,0.407966910422892,-0.2056666666666666,0.3578160607537528,3.8906666666666663,0.0041633319989322,10.882333333333332,0.2916853327360393,3.318,1.1777898793927548,-10.747666666666667,0.2868524591725396,-0.0169999999999999,1.2531827480459503,1.3153333333333337,0.1567109866388868,-0.134,0.0312409987036266,0.04813042,2.202566684573532e-06,0.0244955699999999,3.998787316176168e-06,0.01784963,8.112145215661407e-06,5170.149,4.743685065431651,888.752,0.0,1481.254,0.0,7540.155666666667,4.743259884649993,36.309333333333335,0.0080829037686576,2.9810000000000003,0.0,4.968,0.0,44.25866666666667,0.0080208062770098,29.879,0.0713582510996457,30.718,0.0010000000000007,41.42,0.0,102.01733333333334,0.0725074708794408,-0.4025227,3.876093394127565e-05,-0.3260924999999999,8.219969586313315e-05,0.0764301999999999,6.118856102242188e-05,-0.3643075999999999,5.651185716288877e-05,5075.099316666667,0.0027363779589481,110.38741833333334,0.0001166633332904,-646.7702351077189,5.569383136962328e-05,-643.1045698376506,0.0,-3.665665270068303,5.569383135367879e-05,3.2979642114080305,0.0452820627462121,0.2996306672988796,0.3989168427936844,-0.1845270904563708,0.3310887643486843,3.343788817199919,0.0038061715421517,0.048137843502248,2.5040978732307e-06,0.023466549471024,2.555351232920163e-06,0.0173010914360895,7.236149749619633e-06,-59.295253875493245,0.0002407024726545,770.7392164265862,0.0345830029161873,-2411.0343705664104,0.0700189319930593,1052.8306507312177,0.0352509881520465,-0.3345393348625285,9.431316239825156e-05,-0.0265669941975328,9.068254778667055e-05,0.3079723406649957,3.1344820773954746e-05,8.380358550771463,2.079772744279999,[H][O][C][Branch1][Ring1][O][H][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][Ring1][S][=O],"InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H",[H]OC1(O[H])C(=O)c2c([H])c([H])c([H])c([H])c2C1=O
171552,[H]OC1=C(Br)C(=O)c2c([H])c([H])c([H])c([H])c2C1=O,251.94220612,0.0,19.0,0.0,14.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-40.206148515084,1.4099972254612088e-06,-35.25153775569199,0.0,-4.954610759392007,1.4099972196717636e-06,-40.07173546787967,8.13411251286294e-06,-40.12325775278033,3.469673344529573e-06,-3.6596666666666655,0.0025166114784235,-1.144,0.0049999999999999,0.0346666666666666,0.0306648550189518,3.835333333333333,0.001527525231652,10.534333333333334,0.0094516312525051,-1.1356666666666666,0.0553022000767901,-18.267,0.2922002737849489,0.2106666666666666,0.0166232768530555,3.568,1.1687484759348354,7.732333333333333,0.2976328834879192,0.0342117,2.737900655609997e-06,0.01206636,8.960468737742188e-07,0.0089204926666666,3.776166486441003e-07,5635.260000000001,1.8672377995316811,888.752,0.0,1481.254,0.0,8005.266333333333,1.8667258323960385,38.26733333333333,0.0020816659994652,2.9810000000000003,0.0,4.968,0.0,46.21633333333333,0.0020816659994688,33.522,0.0155241746962656,32.45,0.0,42.466,0.0,108.438,0.0155241746962506,-0.4157860333333332,1.4043266476569678e-05,-0.3516983333333333,1.446386301554507e-05,0.0640877333333333,8.844395588899256e-06,-0.3837421999999999,1.358344580731717e-05,7304.493198,0.0064109918883438,135.629425,0.0001175117015444,-3182.9924625357694,4.982212488215442e-06,-3179.280668692212,0.0,-3.711793843558704,4.982212435450732e-06,-1.7384716752174747,0.0030636244533061,-0.4397908556128934,0.0076031865438278,0.0002815561598588,0.0409942171235551,1.7935617510227275,0.0013602251584642,0.0342377419551494,2.523423023064979e-06,0.0088261720018085,5.461759242903208e-07,0.0070173741143243,2.455774325636885e-07,-125.25054988704694,0.0003933667406123,1141.1076184034357,0.0300799797541318,-6679.136055721233,0.0596837607882807,2480.2972158573825,0.029998746973868,-0.3358277432860956,1.3952781487412996e-05,-0.0608773284724162,2.177454312499069e-05,0.2749504148136794,2.2035017060470937e-05,7.481785717660957,1.7439169468266658,[H][O][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][Ring1][S][=O],"InChI=1S/C10H5BrO3/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)14/h1-4,14H",[H]OC1=C(Br)C(=O)c2c([H])c([H])c([H])c([H])c2C1=O
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184148,[H]ON([H])C(=O)c1sc([H])c([H])c1[H],143.0040994,0.0,14.0,0.0,9.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.48656697065833,0.0016884810947976,-24.221390608938,0.0,-3.265176361720338,0.0016884810947988,-27.383372971729333,0.0016518846993139,-27.426884780004663,0.0012973885051647,0.6293333333333334,0.4240581721100695,-0.2906666666666666,2.480553432872054,-1.0843333333333334,3.23759514660702,3.561,0.5239456078640227,9.420666666666667,1.9919438579772613,2.1003333333333334,4.003713318075276,-4.089,5.983599167725059,1.8396666666666663,7.048553350392783,0.2319999999999999,4.26565973795379,-5.331666666666667,4.55348683245415,0.0843860466666666,0.0014775201842727,0.0407419899999999,0.0023636828665665,0.02762085,0.0008174764933011,3695.7466666666655,85.38000627976871,888.752,0.0,1481.254,0.0,6065.753,85.37971743335711,25.825666666666667,0.1510441436578502,2.9810000000000003,0.0,4.968,0.0,33.77466666666667,0.1510441436578518,21.58666666666667,0.6749232055081023,29.22233333333333,0.0707271753524286,40.769,0.0,91.57833333333332,0.7462267305138102,-0.4042656,0.0015760870629504,-0.2787874333333333,0.0011661373947067,0.1254782,0.0004105719303605,-0.3415265333333333,0.0013710391727931,3381.841977,1.2440561465339113,92.225564,0.0139604022506433,-796.3173164351068,0.0002611362756658,-793.9506653720337,0.0,-2.366651063073012,0.0002611362756922,0.3714464189418169,0.4880687677199548,-0.2370937921844416,2.2700338835040266,-1.0309969607526015,3.0021740081966124,3.2812128031955354,0.3748179588376247,0.0783791888157244,0.0060441643236176,0.0404125450728128,0.0021052531662564,0.0268270132635136,0.0015245049844193,-55.55414014997421,0.0023506452124149,513.1903807410802,3.7165909725149993,-2110.719284049464,7.409220904565537,856.77125233094,3.694541443267861,-0.3257700540438161,0.0001460678248468,0.0155875431188847,0.0006082542671587,0.3413575971627008,0.0007087072487889,9.288818119433117,3.4144374914800006,[H][O][N][Branch1][C][H][C][=Branch1][C][=O][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H],"InChI=1S/C5H5NO2S/c7-5(6-8)4-2-1-3-9-4/h1-3,8H,(H,6,7)",[H]ON([H])C(=O)c1sc([H])c([H])c1[H]
184220,[H]ON([H])S(=O)(=O)C(Cl)(Cl)Cl,212.882096964,0.0,11.0,0.0,9.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.09517167991766,0.001136915483633,-33.082939186929,0.0,-2.012232492988671,0.0011369154836361,-35.037366008707664,0.0012218975611258,-35.087140607084,0.0008812106253891,-1.569,0.4446313079395107,0.4166666666666666,0.9196685997321716,0.4989999999999999,1.3291414522164298,2.1590000000000003,0.3801854810483958,3.716333333333333,1.5816157350422806,-0.969,3.3768774037563167,-1.8613333333333333,3.735837434007713,1.241,2.8608007620245077,-0.6586666666666667,2.392419138306107,-1.855,3.47569172971367,0.0376018466666666,3.731737173667821e-05,0.0273125766666666,0.0001683009356282,0.02535241,0.000106730081514,5203.192666666667,85.356092842476,888.752,0.0,1481.254,0.0,7573.199,85.35583115991571,30.84166666666667,0.2224012889650908,2.9810000000000003,0.0,4.968,0.0,38.79066666666667,0.2224012889650872,32.28,0.7067029078757192,30.506666666666664,0.0115902257671418,41.973,0.0,104.75933333333334,0.7185487689317471,-0.4482995666666666,0.0011142670969445,-0.2679605333333333,0.000421593694608,0.1803390666666666,0.0015353033391917,-0.3581300666666667,0.0003470013592672,4319.938471666667,2.146220293469143,99.18105866666669,0.0164805452074047,-2097.4342000253782,0.0012432188238216,-2096.1934171906933,0.0,-1.2407828346855847,0.0012432188236914,-0.4876948612013977,0.1956922792041942,0.503822504249976,0.9418400486675262,1.1370977167629683,1.5574929179047277,1.7761163510778213,1.1385386740187429,0.0378469252751667,0.0001259165049225,0.0231165175363034,0.0001380249081878,0.0217069640796729,0.0001630443682476,-108.10939967167722,0.0055373353329964,971.9001552348597,1.5826707234666342,-4827.648624208409,3.0695369022134344,1866.4286508371115,1.4935894299924128,-0.3728625072792953,0.0012632468755019,0.0490362893514975,0.0008534325650415,0.4218987966307929,0.0021151760240505,11.48045691463916,4.907278478693334,[H][O][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"InChI=1S/CH2Cl3NO3S/c2-1(3,4)9(7,8)5-6/h5-6H",[H]ON([H])S(=O)(=O)C(Cl)(Cl)Cl
184222,[H]ON([H])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,314.96116790400004,0.0,20.0,0.0,18.0,0.0,14.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-70.43166119750465,0.0045616420677039,-66.58931257428301,0.0,-3.842348623221658,0.0045616420677125,-70.32722892441734,0.0045465747195194,-70.39345090377968,0.0043889344165528,-2.0323333333333333,0.7160560964989638,0.874,1.2975018304418688,-0.2213333333333333,1.561635147316214,2.827666666666667,0.2292298700722341,9.281333333333334,4.685863243131764,-1.5346666666666666,2.46141856118242,-6.717666666666666,5.697450862739698,-0.3336666666666665,5.889494828364597,-1.054,2.720992282238228,-2.564,1.504302163795559,0.0234163633333333,0.0030992145652783,0.0102594266666666,0.0010363246959627,0.0098189346666666,0.0010211600750226,10102.584,151.9046410120507,888.752,0.0,1481.254,0.0,12472.590333333332,151.90499877335748,59.82833333333334,0.2744272824143641,2.9810000000000003,0.0,4.968,0.0,67.777,0.2749927271765535,63.35066666666666,1.403723738252418,32.90566666666667,0.0670397891802574,43.12,0.0,139.37566666666666,1.399650789780546,-0.465092,0.0035281369715474,-0.2436578333333333,0.0034238961452317,0.2214342,0.0068630266100314,-0.3543749,0.0005570908812752,5937.86317,2.0091621781035576,106.71779,0.0207258641315659,-1729.1287653583663,0.0048638246737046,-1726.1520089575858,0.0,-2.976756400780611,0.0048638246736389,-1.144526723458526,0.606490699600981,0.792466855699662,1.4229948690322511,-0.3796958977570066,1.425329461183258,2.226169704082196,0.3372436524999561,0.0231696543439389,0.0032155974483274,0.0100979104230393,0.0010195205931825,0.0096973512771344,0.0010286075419792,-124.21030294108704,0.0079831696273622,1989.642920065108,15.914185501353062,-6356.377567623817,31.72423860372715,2761.830821734184,15.81348546239682,-0.3816093068740556,0.0055731036596585,0.053611580363322,0.0045569989699337,0.4352208872373777,0.0100780707471164,11.84296965097118,6.025534589880001,[H][O][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/C4H2F9NO3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)18(16,17)14-15/h14-15H",[H]ON([H])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
184223,[H]ON([H])S(=O)(=O)C(F)(F)F,164.970748584,0.0,11.0,0.0,9.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.639294253673334,0.0019108741485728,-33.49338367476,0.0,-2.145910578913337,0.0019108741485738,-35.577594045166336,0.001884517449693,-35.62418010932,0.0019417578423373,-2.283,0.1905492062434264,-0.7803333333333334,0.8774977682782636,-1.828,0.596738636255438,3.148333333333333,0.1925469639681013,3.202666666666667,2.0069402914220773,-2.059,1.678593160953541,1.7933333333333332,0.5250384112932437,0.5336666666666666,2.3770606499063787,0.4439999999999999,1.0072889357081214,-4.995666666666667,1.682611165223069,0.0647029266666666,0.0008955387818142,0.0450182033333333,0.0013849495263125,0.0381135366666666,0.0005295009048465,4509.216666666666,12.319078875196864,888.752,0.0,1481.254,0.0,6879.223000000001,12.318856440433285,27.593333333333334,0.0203059925473573,2.9810000000000003,0.0,4.968,0.0,35.54266666666667,0.0205507501890675,27.789,0.1525876797123563,29.066,0.0303150127824488,41.194,0.0,98.049,0.1228454313354785,-0.4579714333333333,0.0016704487311298,-0.2155611333333333,0.0005589874983694,0.2424103333333332,0.0022140082527698,-0.3367662666666666,0.0005710084441874,2043.07868,0.3140403371050232,65.24345633333333,0.007789086039665,-1016.5129408505414,0.0010886660445164,-1015.0708825217029,0.0,-1.4420583288386222,0.0010886660445653,-1.7264862863138133,0.1269543236646899,-0.9232953149205794,0.7898193387679501,-1.902626331834236,0.491787779524835,2.833267976125365,0.143178952475966,0.0623871051692057,0.0007383154477476,0.0427534798604088,0.0013489346405489,0.0359645202229294,0.0005168740100917,-68.34113907343361,0.0019360930882828,675.1756932456428,1.619379560548429,-2746.2906121618107,3.2204303518213977,1122.947565387071,1.6019770357785217,-0.3842378476134647,0.0012669787765017,0.0900039011239469,0.0005952934927201,0.4742417487374117,0.0007157855874219,12.904781921593203,6.596324544466666,[H][O][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/CH2F3NO3S/c2-1(3,4)9(7,8)5-6/h5-6H",[H]ON([H])S(=O)(=O)C(F)(F)F
184228,[H]ON([H])S(=O)(=O)C([H])([H])C([H])([H])[H],125.014664084,0.0,14.0,0.0,7.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-26.152491437457662,0.0043539873481341,-23.39607397309099,0.0,-2.7564174643666743,0.004353987348134,-26.040020297066665,0.0043023395288691,-26.083335762603337,0.0035713512724423,-1.9503333333333333,0.3023314957680284,1.235,1.4755226192776578,0.5380000000000001,3.920246293283115,4.0376666666666665,1.267814786683502,7.367999999999999,1.5136806136038072,1.1943333333333337,2.816126121702175,-5.944333333333333,2.5487397539437677,1.8713333333333333,3.483656890873918,0.4443333333333334,4.833221527442471,-1.4236666666666666,2.427543889064281,0.0999050433333332,0.0079139983367216,0.0686595066666666,0.0055803485508015,0.0557438633333333,0.0021704420911494,3789.0256666666655,183.9351400285799,888.752,0.0,1481.254,0.0,6159.032,183.93461705997575,24.624,0.4713289721627574,2.9810000000000003,0.0,4.968,0.0,32.573,0.4713289721627532,22.95533333333333,1.512603495081686,27.84133333333333,0.0474376784142458,40.368,0.0,91.165,1.5580487797241769,-0.4199776666666666,0.0075617559867621,-0.1483866666666666,0.0005735842512947,0.2715910333333333,0.0075348372784907,-0.2841822,0.0038159047367563,2331.7203006666664,1.5757346989483914,72.10567966666666,0.0363808487302503,-758.3968485211418,0.001775302704797,-756.5380318103117,0.0,-1.8588167108300315,0.0017753027047994,-1.5247353074659031,0.1881239693257284,1.0368969986138226,1.390683560442355,0.4450086113203271,3.497347465546102,3.4741689683780024,1.2219101309815463,0.0887904460591648,0.0034273917765607,0.0596124114844581,0.0021383983860196,0.0470721624796497,0.0013791922348226,-50.87940186226897,0.0055404625166144,451.7852138008428,2.850440585439181,-1938.5582189177487,5.434074060546028,779.2619901641178,2.587369551536835,-0.360382752729618,0.0069858429797495,0.112870268887112,0.0057948046922385,0.4732530216167301,0.011249072078639,12.877877272421491,7.3903722444466675,[H][O][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C2H7NO3S/c1-2-7(5,6)3-4/h3-4H,2H2,1H3",[H]ON([H])S(=O)(=O)C([H])([H])C([H])([H])[H]
184229,[H]ON([H])S(=O)(=O)C([H])([H])[H],110.99901402,0.0,11.0,0.0,6.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-22.98553409633633,0.0012567191252637,-20.815812073853994,0.0,-2.16972202248234,0.0012567191252619,-22.902853176378333,0.0013361422913259,-22.942533093041664,0.0009456064662653,-1.6526666666666667,0.061460014101311,0.693,0.2213571774305048,-2.277333333333333,1.3769245924644289,2.981666666666667,1.1010292154767436,8.921333333333333,2.417533109045941,0.7856666666666667,1.4870767745255569,-1.8576666666666668,3.6605280129147126,1.598,1.6904055726363425,2.4553333333333334,3.194589540666114,-7.063666666666667,1.243977625736626,0.1468476999999999,0.0007349771901222,0.08952344,0.0001695522565464,0.0849076066666666,0.0002566813281743,2868.286,121.68862012119274,888.752,0.0,1481.254,0.0,5238.292,121.688620121193,19.62066666666667,0.4327312483901913,2.9810000000000003,0.0,4.968,0.0,27.569666666666667,0.4327312483901935,16.727,0.8241431914418759,26.772,0.0096436507609936,40.014,0.0,83.51299999999999,0.83378594375296,-0.4253536666666666,0.0075810058286043,-0.1479113333333333,0.0009564779471233,0.2774423333333333,0.0066386524568871,-0.2866324666666667,0.0042632682771945,1641.2716016666666,0.561108837287608,60.583090000000006,0.0206081783037707,-719.1197733107551,0.0008485809174801,-717.7349468076918,0.0,-1.3848265030634366,0.0008485809174363,-1.2954015349643904,0.089575574781863,0.6385177214215988,0.1308048943774296,-2.0056129706466157,1.3072503013094088,2.5403433643867506,1.1029055031432395,0.1219409755368907,0.0042804444771686,0.0881997816313244,0.0013051567931298,0.0752043670817637,0.0023735704959258,-46.69598242509628,0.0023731518708672,364.8246278085574,0.6075354040742756,-1712.7571097295747,1.103732738091754,675.5125056950018,0.4976307756128243,-0.3646685656942932,0.0073699698373174,0.1204578646457139,0.0017798972023307,0.4851264303400072,0.0091494734476698,13.200969346554071,7.549594309266667,[H][O][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/CH5NO3S/c1-6(4,5)2-3/h2-3H,1H3",[H]ON([H])S(=O)(=O)C([H])([H])[H]
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184248,[H]ON([H])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,262.96755502400003,0.0,18.0,0.0,16.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-55.781107030914,0.0024056681704694,-51.698545460061005,0.0,-4.082561570852995,0.0024056681704694,-55.67942725009866,0.0024226892844516,-55.738148441563,0.0021558599270276,0.0179999999999999,0.8861438935071435,-0.244,2.161743971889363,0.3203333333333333,1.4590960672050806,2.196,0.7781233835324576,-0.858,7.357814825068649,1.9550000000000007,8.8739608405717,-3.693333333333333,6.917809937641633,1.2596666666666667,6.816015135937811,0.4639999999999998,4.760289486995513,4.551,8.232030794403045,0.0252024966666666,0.000450255650529,0.0125233133333333,0.0001340558541553,0.0094193173333333,0.0004061649260637,7937.988666666667,124.86799002279731,888.752,0.0,1481.254,0.0,10307.995333333332,124.8685464571986,48.873333333333335,0.3476842437231438,2.9810000000000003,0.0,4.968,0.0,56.82233333333334,0.3476842437231394,48.343,0.9575233678610632,32.663333333333334,0.0353883219909245,42.583,0.0,123.589,0.9767205332130636,-0.4436927666666666,0.0088723059597453,-0.3302704,0.0012003204863701,0.1134222666666666,0.0094515664110946,-0.3869816,0.0042126551639079,6019.832732333333,2.29337551392935,115.91001,0.023820688487112,-1406.2613877697586,0.00361107354669,-1403.290322682844,0.0,-2.97106508691445,0.0036110735465219,0.4946230425888354,0.7967508309996354,-0.1926961585233851,2.130678071242909,0.1757984182739775,1.3848569019087928,2.1283194798387064,0.8756980802781208,0.0248941244161306,0.0004921782739225,0.0123713833314509,0.0001251783597069,0.0093581636235275,0.0004149810021632,-101.9606818866006,0.0055729639507716,1391.519634785819,4.174395153805332,-4707.481174370468,8.34651041863542,2011.6712028384216,4.173803866801165,-0.3603528509479008,0.003828263493876,-0.0049095646739186,0.0013974955695811,0.355443286273982,0.0043260398206224,9.672109440115834,3.086378667173332,[H][O][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F],"InChI=1S/C6H2F5NO3S/c7-1-2(8)4(10)6(5(11)3(1)9)16(14,15)12-13/h12-13H",[H]ON([H])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
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184354,[H]ON1C(=O)C([H])([H])N([H])C1([H])[H],102.042927432,0.0,13.0,0.0,7.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-23.418400932742333,0.0013198798045706,-20.487647921021,0.0,-2.9307530117213374,0.0013198798045712,-23.311935620855333,0.0010119450493843,-23.350528572846667,0.0003064998479337,-1.3613333333333335,0.3178574103797697,-2.384,0.5278531992893479,-0.1726666666666666,0.6011001025896879,2.800333333333333,0.5747541503402417,1.5763333333333334,1.2690927205422518,-0.903,1.4739755764598002,-4.805666666666666,1.404852424040808,-0.5710000000000001,2.8161709820250618,-3.514333333333333,1.7324752042477642,3.2296666666666667,1.763675234654423,0.1356045666666666,0.0001749953523192,0.1023549666666666,0.0004745548686225,0.06044477,0.00027676985945,2497.54,121.74393558613096,888.752,0.0,1481.254,0.0,4867.546666666666,121.74420010141527,18.119,0.1285612694399047,2.9810000000000003,0.0,4.968,0.0,26.068,0.1285612694399058,14.408,1.4871923211205746,27.056,0.0009999999999981,39.762,0.0,81.22566666666667,1.4883848068739995,-0.3875010333333333,0.0066984090277717,-0.2197686,0.0037378180386423,0.1677324333333333,0.0030319193217058,-0.3036348333333333,0.0052078385778875,1638.726398666667,4.037734812852422,59.799458,0.0878775040212236,-377.42112470364265,0.0015051438796387,-375.4074472154022,0.0,-2.0136774882404893,0.0015051438796296,-1.2925983461130337,0.2908038814988025,-2.196406392567541,0.4904026423313339,-0.1558065965887823,0.5834399982358376,2.6043141685634783,0.5203040261332489,0.1349549148566748,0.0003694189899218,0.0932335824493458,0.0005266194758072,0.0570923243937065,0.0005635282475727,-34.343277571061805,0.0020940968741714,321.1708184932759,0.0252928671893744,-1150.5689980215336,0.0446970452234717,486.3257123402875,0.0183004800599024,-0.3131687072530191,0.0025354393792439,0.0986389933050507,0.0033443667482869,0.4118077005580698,0.00087748904002,11.205864062965864,4.564234336406667,[H][O][N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][N][Branch1][C][H][C][Ring1][=Branch2][Branch1][C][H][H],"InChI=1S/C3H6N2O2/c6-3-1-4-2-5(3)7/h4,7H,1-2H2",[H]ON1C(=O)C([H])([H])N([H])C1([H])[H]
184719,[H]OP(=O)(O[H])C(=O)N([H])C([H])([H])[H],139.00344430200002,0.0,14.0,0.0,8.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-29.170189798118,0.0011392592635718,-25.997920083861,0.0,-3.172269714257007,0.0011392592635729,-29.06447002706,0.0011609237283088,-29.111057402729,0.0013721656119493,2.202666666666667,0.3175001312335687,2.323,0.8452271883937478,-0.4353333333333333,1.5137576864654836,3.5043333333333333,0.5955621993825108,8.618,0.837375065308253,-8.853666666666667,4.0370633303595005,-9.800333333333333,2.6084051321321486,2.855,3.465947056722015,2.901,6.499197796651522,1.1823333333333337,2.2481780030356435,0.0999406266666666,0.0001126132160686,0.0408164133333333,5.609387964235218e-06,0.03600304,5.588036238250393e-05,4676.943666666666,60.4240826188808,888.752,0.0,1481.254,0.0,7046.949666666666,60.42408261888055,29.043333333333333,0.1068285230326295,2.9810000000000003,0.0,4.968,0.0,36.992666666666665,0.1062512745021614,28.581666666666667,0.4442030316570701,28.787666666666667,0.0005773502691903,40.682,0.0,98.05133333333332,0.4447800954779038,-0.4059071,0.0011067524519963,-0.2500574333333333,0.0022230364466947,0.1558496666666665,0.0011165920532285,-0.3279822666666667,0.0016648428043912,2627.349002666667,1.4345018285307198,78.816145,0.0085140070472183,-776.3289364648118,0.0014231457035971,-774.1797095156097,0.0,-2.1492269492019886,0.0014231457036788,1.9829364709312527,0.312552137351548,1.867764757811278,0.769050750192105,-0.3440569433550507,1.4640170634690126,3.0440010263545907,0.4919315117002482,0.0990164440758375,0.0010563501389446,0.0345733085260404,0.0002745990183738,0.0310291359686415,0.0001746537054173,-54.95233531983007,0.000693523806727,507.9213604138945,0.101128722225116,-2076.786460017105,0.1428243811345959,847.4940378178159,0.0426344231472669,-0.3454312397470536,0.0008478706842945,0.0575739897401961,0.0016416241594979,0.4030052294872498,0.0007940706156442,10.966336501669351,4.240887619533331,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C2H6NO4P/c1-3-2(4)8(5,6)7/h1H3,(H,3,4)(H2,5,6,7)",[H]OP(=O)(O[H])C(=O)N([H])C([H])([H])[H]
185566,[H]OP(=O)(O[H])C([H])([H])P(=O)(O[H])O[H],175.963961172,0.0,15.0,0.0,9.0,0.0,8.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-34.891476746734,0.0080725802047378,-31.508192246701,0.0,-3.3832845000330067,0.0080725802047398,-34.78742551401134,0.0081914713052603,-34.835929157559,0.0066671987384089,-0.1213333333333332,2.002591903841952,1.2426666666666668,1.5351919532531864,-1.392,1.190394472433403,2.575,1.757577025339146,3.7776666666666663,2.7729841927665824,0.6566666666666668,9.206395621161048,0.9930000000000002,4.667802373708638,2.136,3.515558419369532,5.138333333333334,8.38901819841472,-4.770666666666666,3.739682651420216,0.0807280166666666,0.0008254103506337,0.0281203633333333,0.0006789719853818,0.02736083,0.000573277362452,5394.357,325.38093387904564,888.752,0.0,1481.254,0.0,7764.363333333334,325.38067833590424,35.72833333333333,0.8558354592638286,2.9810000000000003,0.0,4.968,0.0,43.67766666666666,0.8554912818569975,31.516333333333336,2.6554307246345785,29.184,0.8398470098773952,41.38399999999999,0.0,102.08433333333332,3.207989141710637,-0.4406422666666665,0.0058916528600498,-0.0901859666666666,0.0039238319705784,0.3504562666666667,0.003656472620345,-0.2654141,0.0046595557502834,3772.362105666667,4.5602990884963965,95.72190033333334,0.0236370350156943,-1175.175720288097,0.0096186522184223,-1172.9519718158167,0.0,-2.223748472280173,0.009618652218401,-0.2144131549666667,1.8006645451668613,1.1189521439687509,1.2066751326399234,-1.2105416937055982,0.9304986274622709,2.16957254450625,1.6275364749893324,0.0796982434965736,0.0005753552114993,0.0279654922884488,0.0005866898867331,0.0273020010186557,0.0005845546087307,-75.58831126467491,0.0046920709062758,771.3785951464198,5.396982062295644,-3156.081820976211,10.384802147628656,1285.122976643803,4.985054181803472,-0.383907879825942,0.0081355695103718,0.1036625751875468,0.0011738748328159,0.487570455013489,0.0077289087849119,13.267474679554056,9.536405654773334,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][C][Branch1][C][H][Branch1][C][H][P][=Branch1][C][=O][Branch1][Ring1][O][H][O][H],"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",[H]OP(=O)(O[H])C([H])([H])P(=O)(O[H])O[H]
185606,[H]OP(=O)(O[H])C([H])([H])[H],95.99763065,0.0,10.0,0.0,5.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-19.522647494765334,4.756777781361123e-06,-17.437709836904993,0.0,-2.084937657860336,4.756777780650657e-06,-19.446620020139665,9.149806105160456e-06,-19.48522844461033,9.330786058716088e-05,0.786,0.0544426303552647,-0.0389999999999999,0.4445008436437438,-1.2226666666666668,0.0438786204584116,1.4993333333333334,0.0050332229568472,5.600333333333334,0.263917285021905,-0.0466666666666667,1.360121440656434,3.790000000000001,0.993087609428292,3.2886666666666664,0.3100360194127985,-0.521,5.393394385727786,-9.390333333333333,1.0584915367320302,0.1496965333333333,3.505628807123223e-05,0.1372703333333333,3.469183381335946e-05,0.1311667666666666,6.617358486083621e-05,2716.498666666667,17.681530401335014,888.752,0.0,1481.254,0.0,5086.5053333333335,17.681874683792504,18.301666666666662,0.0213619599600166,2.9810000000000003,0.0,4.968,0.0,26.250666666666664,0.0213619599600142,15.783,0.2151952601708516,25.896,0.0,39.579,0.0,81.258,0.2151952601708481,-0.4308600666666666,4.305395839331822e-05,-0.0487290333333333,0.0004200699505241,0.3821310333333333,0.0004512878719103,-0.2397945666666666,0.0001955292902184,1301.5654233333332,0.0476790601033437,55.98738533333333,0.0012792952486953,-607.8219121794549,6.48482260091253e-05,-606.3800211585482,0.0,-1.441891020906913,6.484822606946287e-05,0.6331114599149138,0.0406653439909064,-0.0265278160430965,0.3070146065658551,-0.8499763170076627,0.0304992561332274,1.0901986774748464,0.0056997087461101,0.1492319309300691,9.43774896602152e-05,0.1160091355456882,0.0002759655138666,0.1117998295244139,0.0001899159479079,-40.082856453064494,0.0002569991815292,273.1462284386329,0.0117410975916936,-1380.0511170833445,0.0217039595281905,539.168701581595,0.0102848783803954,-0.3742242671926477,5.542543917886621e-05,0.1208037131999841,2.2839060159312745e-05,0.4950279803926319,7.21666040463743e-05,13.470404385656064,10.398320400446668,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",[H]OP(=O)(O[H])C([H])([H])[H]
185719,[H]OP(=O)(O[H])C([H])([H])c1nc([H])nc([H])c1[H],174.019428714,0.0,18.0,0.0,11.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.95440205652067,0.0029249413973348,-30.609509172795,0.0,-4.344892883725673,0.002924941397335,-34.81863115165933,0.0029546571257328,-34.867477253610666,0.0024187181603028,-0.6823333333333333,0.8117008890800437,-0.0669999999999998,2.5960924482768326,0.1543333333333333,2.1336992134162998,2.786,1.0253784667136323,-5.7366666666666655,9.58828145880863,1.344,2.103007132655522,3.640333333333333,8.803286109932662,-2.067,4.364410727692801,-0.2673333333333332,3.575285210068329,2.096333333333333,8.055407024684312,0.0809515066666666,0.00220996832107,0.0210780266666666,6.851790520247639e-06,0.0193223833333333,0.0002501446622123,5199.416666666667,112.89009649359537,888.752,0.0,1481.254,0.0,7569.423,112.8898121754129,34.993,0.1134504297039021,2.9810000000000003,0.0,4.968,0.0,42.94200000000001,0.1134504297039,31.181,1.1137845393073114,30.272333333333336,0.0144337567297421,41.352,0.0,102.805,1.1285003322994642,-0.3833135666666666,0.0074297869938063,-0.2798084666666666,0.0068891475382178,0.1035051,0.0005406611045747,-0.331561,0.0071594521431461,4879.910925666667,6.59662850889809,109.55436766666666,0.0688264438594201,-870.6657712063061,0.0003181048532316,-867.622237977585,0.0,-3.0435332287212304,0.0003181048532578,-0.7216842057073797,0.9425613722488064,-0.2979744716691555,2.3358220975518016,-0.1753817075049208,1.8638079482285224,2.5842462229995,0.872546560882523,0.0781558825894895,0.0014465014188346,0.0205848843099712,4.967903763590567e-05,0.0187792389804455,0.000340848654396,-65.2051361677071,0.0052080964845783,744.2239692360121,1.8200091107888192,-2672.0271640163105,3.7292128099045287,1122.3519608009326,1.9140224199451368,-0.3475399580657305,0.0065015136874984,0.0149027185866119,0.0063506816274912,0.3624426766523425,0.0001549608505326,9.862572651457556,2.81651867814,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][C][Branch1][C][H][Branch1][C][H][C][=N][C][Branch1][C][H][=N][C][Branch1][C][H][=C][Ring1][Branch2][H],"InChI=1S/C5H7N2O3P/c8-11(9,10)3-5-1-2-6-4-7-5/h1-2,4H,3H2,(H2,8,9,10)",[H]OP(=O)(O[H])C([H])([H])c1nc([H])nc([H])c1[H]
185741,[H]OP(=O)(O[H])OC(=O)N([H])[H],140.982708858,0.0,12.0,0.0,8.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,-30.128843764227167,0.0022572354639447,-27.185265134999995,0.0,-2.9435786292271726,0.0022572354639458,-30.04682002515933,0.0021770890345791,-30.09110315019417,0.0019514844849122,0.0696666666666666,2.723607509658223,0.5325000000000001,1.7583264486437098,1.1055,1.532218098052624,3.2305,1.466794975448171,4.660166666666666,4.636526390161784,-5.8645,8.124100362501684,-2.462333333333333,6.054165992658829,-8.327333333333334,4.892333335604461,-3.9795,3.731215016586421,-2.197833333333333,7.133751367034505,0.1121247999999999,0.0021060155630954,0.0433913316666666,0.0010412949695723,0.03954128,0.0013152021658133,4054.095,77.92886477551193,888.752,0.0,1481.254,0.0,6424.101333333333,77.928969765208,26.9735,0.1659635502150992,2.9810000000000003,0.0,4.968,0.0,34.92250000000001,0.1659635502151013,23.95733333333333,0.804217549340144,28.52,0.0736532416123023,40.724,0.0,93.20166666666668,0.8422701862624915,-0.4427511,0.0021240860848844,-0.2193389666666666,0.0034555847804194,0.2234121166666666,0.0014873521646424,-0.3310450333333333,0.0027700545869471,2245.8411266666667,0.4812387898288059,72.2538155,0.0022589608894354,-812.2435612166228,0.002298092015557,-810.3533039644943,0.0,-1.8902572521283976,0.002298092015581,0.0382793417289369,2.5234025121271837,0.3618594214255728,1.6582672085632084,0.8054444925631278,1.3211113561388008,2.940180097174936,1.19437550180413,0.1094100407389604,0.0031005984341794,0.0422286763392448,0.0002985576190336,0.0382967659646286,0.0004135924835439,-56.877914007597205,0.0017958959419344,527.4510084210294,3.0680093624818965,-2166.4229898406097,6.435321060555762,883.610331459393,3.3666595308525205,-0.3727277435408715,0.0055633614103949,0.1009403941692685,0.0047765691509158,0.4736681377101401,0.0103303052536802,12.889173162485706,6.079356471463333,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][O][C][=Branch1][C][=O][N][Branch1][C][H][H],"InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)",[H]OP(=O)(O[H])OC(=O)N([H])[H]
186110,[H]OP(=O)(O[H])OP(=O)(O[H])O[H],177.94322572800004,0.0,13.0,0.0,9.0,0.0,9.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-35.86563357822234,0.0008885936220205,-32.695537297840005,0.0,-3.1700962803823365,0.00088859362202,-35.78409508576,0.001121028238294,-35.830887640819,0.0003643393338919,1.887,1.5961666579652642,-0.3673333333333333,0.5995868021674037,3.190333333333333,0.5978330313167161,3.892333333333333,1.1624974551943472,-7.525333333333333,2.409641536273255,-11.104333333333336,3.49697445420085,3.2006666666666668,5.15354289138388,-3.378333333333334,3.823695245875818,2.890333333333333,3.40549032201434,4.324999999999999,7.057679717867622,0.08104794,0.0006969069848982,0.03086879,0.0004377366226396,0.0299565733333333,0.000121312309488,4877.341666666667,91.5302364922833,888.752,0.0,1481.254,0.0,7247.348000000001,91.52966136176876,32.86233333333333,0.3185221080762453,2.9810000000000003,0.0,4.968,0.0,40.81133333333333,0.3185221080762388,28.06833333333333,0.7776273743466947,28.997,0.8218582602858013,41.418,0.0,98.48333333333332,1.5979074858493232,-0.4583725666666666,0.0055850722254357,-0.0924973333333333,0.0027903059354367,0.3658752333333333,0.0083753465016877,-0.2754349666666666,0.0013974594460424,3350.7630926666666,4.159997032751481,89.60363466666666,0.0240432031213213,-1211.0831512573995,0.0034016152318675,-1209.1255662647018,0.0,-1.9575849926977755,0.0034016152318019,1.6727718549980646,1.416573621600662,-0.4147392009046184,0.5958299532684327,2.785583283542961,0.5156304931336997,3.430181774332398,1.0357708368286542,0.079471845567444,0.0020550643959094,0.0307410383911603,0.0005498736124841,0.0297609904523421,0.0002962346893107,-77.50916647723972,0.0040307089091556,797.9906665793033,2.71806115955268,-3258.9394948090417,5.4003650347789405,1327.3799791274637,2.68271165053666,-0.4020476891656652,0.0034961393395676,0.0911282099714483,0.005364826687093,0.4931758991371135,0.0088586667887432,13.420006661779652,9.955977324326668,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][O][H],"InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)",[H]OP(=O)(O[H])OP(=O)(O[H])O[H]
186684,[H]OP(=O)(O[H])Oc1c([H])c([H])c([H])c([H])c1[H],174.00819533400002,0.0,18.0,0.0,11.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.343442970991,0.0003159486469576,-30.958764171977982,0.0,-4.384678799013012,0.0003159486469588,-35.207163685357,0.0003185319636498,-35.25551821793667,0.0003033985814035,-0.7986666666666666,0.8700231797678343,0.3913333333333335,2.2565026774487404,0.1993333333333334,1.909413871671968,2.395,1.4644818196208516,2.293333333333333,7.825468697358218,-0.8170000000000002,8.922150189276126,1.0216666666666665,6.304097186222094,-0.9666666666666668,6.096325477968948,-5.2,4.430524461054245,-3.315,8.880690907806667,0.08397505,0.0008401882368255,0.0196952033333333,0.0001318658599992,0.01785347,0.0001729406383705,5090.9963333333335,47.52643997117109,888.752,0.0,1481.254,0.0,7461.002666666667,47.5269457711448,35.07933333333333,0.0733575717518869,2.9810000000000003,0.0,4.968,0.0,43.02833333333333,0.0733575717518869,30.037333333333333,0.3940207270351829,30.38166666666667,0.025540817005987,41.352,0.0,101.77033333333334,0.3701625768947054,-0.4031901,0.0011156318254693,-0.2351616999999999,0.0012513700212167,0.1680283666666666,0.0005912282920609,-0.3191759333333333,0.001147970062037,4977.653143333334,0.8753083690910318,112.02245266666668,0.0113279752089,-874.5062620447799,0.0009457947155737,-871.3521836285196,0.0,-3.1540784162600253,0.0009457947155705,-0.538194331884701,0.6921426272099186,0.3463827788530885,1.890509783101098,0.1849278456916209,1.4599769796847426,1.8553454170407648,1.2988110823043384,0.0830407998441615,0.0006392480534307,0.0179803974296459,7.328124193056046e-05,0.0164201405876426,0.0001077616101314,-65.3674562273568,0.0017224807250313,739.1133696651317,1.42027729303476,-2667.701731433453,2.8525398881805497,1119.4580839311109,1.4348523804077713,-0.3240993324539719,0.0011583496039135,0.0538142098736453,0.0011985328035515,0.3779135423276172,0.0001890488788796,10.283556565693726,4.572287096713333,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",[H]OP(=O)(O[H])Oc1c([H])c([H])c([H])c([H])c1[H]
187016,[H]OP(=O)(O[H])[C@]([H])(N([H])[H])C([H])([H])[H],125.024179746,0.0,15.0,0.0,7.0,0.0,5.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-26.110475556287668,0.0027735433739107,-23.017278661357,0.0,-3.093196894930673,0.0027735433739102,-25.98689048612833,0.0025755636528139,-26.03121147425667,0.0022713346772691,-1.759,0.8883248279767937,0.3966666666666666,1.6474107967757567,-0.3653333333333333,1.9239517492217244,2.7290000000000005,1.0508073086917509,0.0,8.165347941147395,-0.152,1.32137239262821,1.0766666666666669,3.585881249195703,1.4880000000000002,3.7197468999919874,-0.7023333333333333,7.676562338269216,-1.0769999999999995,6.7440222419562055,0.1003457666666666,0.0003949789530257,0.0646625133333333,0.00084008564363,0.0546964,0.0005819175566177,4263.928,87.42944390192609,888.752,0.0,1481.254,0.0,6633.934333333334,87.43002093865319,28.01466666666667,0.1590167706040263,2.9810000000000003,0.0,4.968,0.0,35.96366666666667,0.1590167706040284,25.00433333333333,0.6883613392204235,27.91133333333333,0.0258134331953993,40.366,0.0,93.28133333333334,0.6766160900638742,-0.3828798333333333,0.0070301749639204,-0.0710075666666666,0.0070801268988156,0.3118722333333333,0.0121965197094635,-0.2269436666666666,0.0035478666016823,2500.3696376666667,3.50541994107666,76.77136166666666,0.0474945327836108,-702.3823645071302,0.0024624859183909,-700.2080155627632,0.0,-2.17434894436686,0.0024624859183881,-1.551600194014929,0.7354081391811286,0.157914197890582,1.2958238561824595,-0.2819505848599071,1.6214918345767997,2.316703797940212,0.7525888109299251,0.0992423231133098,0.0016745288535292,0.0543083354431467,0.0003856197208932,0.0468913779106273,0.0006175759373934,-49.33132353484342,0.0037795321138757,445.4106983123869,1.2945625509004068,-1850.700229768526,2.7252700124380778,752.2460463829151,1.4334960622820228,-0.3292740420241779,0.008450557218343,0.1113348629079988,0.0081154050385405,0.4406089049321768,0.0164869235227334,11.989585155671437,8.486480090126665,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][C@][Branch1][C][H][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m0/s1",[H]OP(=O)(O[H])[C@]([H])(N([H])[H])C([H])([H])[H]
187052,[H]OP(=O)(O[H])c1c([H])c(F)c([H])c([H])c1S[H],207.975929902,0.0,18.0,0.0,12.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-38.715785634161335,0.0008632606526591,-34.563471292306,0.0,-4.1523143418553365,0.0008632606526598,-38.59179285356567,0.000862992793382,-38.644462714325,0.0011677996670951,2.134,0.8080297024243601,-1.815,2.96569249923184,-0.4636666666666666,2.911168379419736,4.269,1.639518526885256,1.9613333333333332,3.689062527707186,-10.285,10.42712481943129,-5.615666666666667,6.585768393538701,1.1786666666666668,4.256284099227087,-1.3103333333333336,5.835233014484797,3.6543333333333337,3.248906328802561,0.03520944,0.0002399400402183,0.0197682899999999,2.88183760819381e-05,0.0138406233333333,4.56620896732631e-05,6279.600666666666,137.41904957222303,888.752,0.0,1481.254,0.0,8649.607000000002,137.41878920657084,41.15,0.1760596489829491,2.9810000000000003,0.0,4.968,0.0,49.09933333333333,0.1757450805380734,37.47433333333333,1.436482277417072,31.49466666666667,0.0085049005481142,41.88399999999999,0.0,110.853,1.4289545129219452,-0.3902323333333333,0.0075704143640446,-0.2712874999999999,0.0027823830775074,0.1189448333333333,0.004875331296777,-0.3307598666666667,0.0051559868893678,6310.706669333334,2.644616566826981,127.281209,0.0132737118019011,-1296.5385634081324,0.0031771605135013,-1293.4594112986545,0.0,-3.079152109477869,0.0031771605133691,2.005268052237001,0.7636519948210895,-1.361799910617027,2.4588580221957472,-0.4568647027212185,2.442022255472516,3.6238546808486745,1.4214859086806375,0.0348659446119244,0.0004947642397204,0.0192898646318011,0.000147262275875,0.0135599218339034,9.16305059042354e-05,-85.28514117088507,0.0016377225096348,948.7138613179194,0.7020395729365858,-3671.700431885239,1.658675623295115,1511.7428418342297,0.9626211473977804,-0.305185979536674,0.0079147472335217,0.0205194268940642,0.0025747325294519,0.3257054064307382,0.0062345052712685,8.86290009654939,3.2366554377666668,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][S][H],"InChI=1S/C6H6FO3PS/c7-4-1-2-6(12)5(3-4)11(8,9)10/h1-3,12H,(H2,8,9,10)",[H]OP(=O)(O[H])c1c([H])c(F)c([H])c([H])c1S[H]
187081,[H]OP(=O)(O[H])c1c([H])c([H])c([H])c([H])c1S[H],189.985351714,0.0,18.0,0.0,11.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-34.49063095074166,0.0015534355953625,-30.337614092004,0.0,-4.1530168587376695,0.0015534355953573,-34.35922588413667,0.0014270851276244,-34.409356096305665,0.0013688706300844,-2.806,2.5730979382837336,1.3950000000000002,3.673728895822336,-0.3956666666666666,0.7648989039953799,4.727666666666667,1.4618208964621258,1.2473333333333334,6.006091102650154,5.314666666666667,5.521528803993812,-6.260000000000001,5.779769286052862,-2.1009999999999995,2.435005544141532,0.8496666666666665,3.4079350541542506,5.012333333333333,0.9838375543418402,0.0413890066666666,0.0010482810920899,0.02608066,0.0002872188146692,0.0178963466666666,0.0003154642029348,5625.509666666666,19.976183677903716,888.752,0.0,1481.254,0.0,7995.516,19.97561681150297,37.91466666666667,0.1471812941013016,2.9810000000000003,0.0,4.968,0.0,45.86366666666667,0.147181294101296,33.089666666666666,0.1791712402516979,30.80333333333333,0.0542709253038252,41.615,0.0,105.50766666666668,0.1266662280694155,-0.3850794333333333,0.0104947186281163,-0.2593613333333333,0.0022514127883027,0.1257181333333333,0.008245573422348,-0.3222204,0.0063723565821444,6137.981811666667,0.2953476098129665,126.70835966666664,0.0310860457493854,-1197.4122515096049,0.0024997760255231,-1194.3474327273173,0.0,-3.0648187822876025,0.0024997760254076,-2.4630420240872213,2.0976163256687124,1.4762705163353422,2.983846842289418,-0.3240716095999381,0.6185628024162654,3.971389268288127,1.5982855423948603,0.0402131549929006,0.0024143858594907,0.023963857272326,0.0006075586877015,0.0166558422767333,0.0001274764142417,-78.0665170303562,0.0028593285015452,838.1769566515162,3.8257530451509374,-3312.609404068409,7.537308795858901,1355.0962112302009,3.7113149364171454,-0.3090345218888443,0.0118579708492537,0.0272790219893087,0.0008677766103789,0.3363135438781531,0.0109990117788145,9.151562367885976,3.420966413386667,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][S][H],"InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)",[H]OP(=O)(O[H])c1c([H])c([H])c([H])c([H])c1S[H]
187082,[H]OP(=O)(O[H])c1c([H])c([H])c([H])c([H])c1[H],158.013280714,0.0,17.0,0.0,10.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.23695825172167,0.0003480324717683,-27.191157221602,0.0,-4.045801030119673,0.0003480324717683,-31.106019469776,0.0004374075120638,-31.153031542541,0.0010770386263753,-1.8223333333333336,0.4788489671423898,-0.9256666666666667,2.23686417409134,-0.6826666666666666,1.7831691824763385,2.898666666666667,1.6680660458547,2.1653333333333333,1.756887114567505,-1.223333333333333,6.729902252881042,-0.333,4.407952359089196,-1.1339999999999997,7.98251595676451,-0.2326666666666669,5.438359893693441,-1.8323333333333331,2.882534012519772,0.08478372,0.0002730924964183,0.0264789733333333,1.4743284346884298e-05,0.02332837,5.1527402418519694e-05,4713.947666666667,136.16369330454194,888.752,0.0,1481.254,0.0,7083.953666666665,136.1636933045413,32.059,0.1554638221580832,2.9810000000000003,0.0,4.968,0.0,40.008,0.1554638221580828,28.06833333333333,1.4015849361823691,29.81233333333333,0.0049328828623172,41.065,0.0,98.94533333333334,1.3979876012802617,-0.4191315,0.0001931447384735,-0.2504861666666666,0.0020501512562085,0.1686452999999999,0.0018581361414062,-0.3348088666666666,0.001121183487808,4456.784659333333,0.9772165499448536,107.07831733333336,0.0277823609567969,-799.3496760616245,0.0019668422202549,-796.3755041770149,0.0,-2.974171884609556,0.0019668422201891,-1.6675577712838852,0.4591980253261795,-0.803168165410852,1.774436275225532,-0.6488441265358623,1.476694184964513,2.4712047020843757,1.4663129619423132,0.0844622604722579,0.0006961597266944,0.0242530609969495,0.0002005500457869,0.0215630171812469,0.0002370847143951,-59.279285340583726,0.0006993439179739,626.8118666258997,0.1238505271238833,-2340.906937382492,0.3462204206344233,974.032836962187,0.2252415810440857,-0.3481651143395095,0.0019857071253069,0.0329570454468331,0.0018733239139441,0.3811221597863427,0.0001780542654085,10.370867538810089,4.589074716419999,[H][O][P][=Branch1][C][=O][Branch1][Ring1][O][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",[H]OP(=O)(O[H])c1c([H])c([H])c([H])c([H])c1[H]
187254,[H]OP(=S)(O[H])C([H])([H])SC([H])([H])[H],157.962508094,0.0,14.0,0.0,7.0,0.0,5.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-25.07718110292433,0.0030849489026603,-22.54327852656998,0.0,-2.533902576354341,0.0030849489026589,-24.971543666311003,0.0029557446902498,-25.018827826481,0.0029341175042683,-0.5456666666666666,0.6361323237608142,0.6853333333333333,1.2448141762260476,-1.7560000000000002,4.099284327782107,3.633000000000001,2.17806680338322,7.844,1.0442935411080545,0.1203333333333332,8.058156199363061,-6.126333333333332,7.352445874219907,0.2103333333333334,4.932024364632979,-3.3616666666666664,5.86365665206732,-1.717,6.6410279324815376,0.0705833333333333,0.0003319951340506,0.0370211466666666,0.0006564450655868,0.0309807066666666,0.0013713403138657,4755.421333333333,6.903722208586756,888.752,0.0,1481.254,0.0,7125.427333333333,6.903722208586756,29.726333333333333,0.0555817715922522,2.9810000000000003,0.0,4.968,0.0,37.67533333333333,0.055581771592256,29.07166666666667,0.0790527250215557,29.38,0.02088061301782,41.066,0.0,99.51766666666668,0.0601193257890789,-0.3694002,0.0004342193339776,-0.2240139666666666,0.0027830411159976,0.1453862333333333,0.0023527170810221,-0.2967070999999999,0.0016072190858747,4023.579616,4.080468297987512,102.396366,0.0318376280366431,-1368.0659961066146,0.0057140696863762,-1366.1502838102688,0.0,-1.9157122963460247,0.0057140696863408,-0.1414792481290157,0.7337726157167238,0.1276847696456251,0.9151084732022492,-1.126457047424686,2.446851110524021,2.1124576498980407,1.620817086864167,0.0662754479796778,0.0041747292062719,0.0346639126037128,6.503814295067916e-05,0.0291559307511189,0.0006543822926861,-75.72123916651735,0.0025834216482727,587.5307242740943,0.9282533016731456,-3056.1146732447755,1.896555383104161,1176.2459077449596,0.971691601860104,-0.3048714088768277,0.0017707411196513,0.0945510144486767,0.0048688890194352,0.3994224233255045,0.0066353694998209,10.868843330079637,3.956162949726667,[H][O][P][=Branch1][C][=S][Branch1][Ring1][O][H][C][Branch1][C][H][Branch1][C][H][S][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C2H7O2PS2/c1-7-2-5(3,4)6/h2H2,1H3,(H2,3,4,6)",[H]OP(=S)(O[H])C([H])([H])SC([H])([H])[H]
187438,[H]OS(=O)(=O)N([H])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,326.92945526400007,0.0,21.0,0.0,19.0,0.0,13.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-67.25336564016867,0.0095968958655641,-62.38021623121501,0.0,-4.873149408953658,0.009596895865565,-67.13877685798533,0.0095644009073914,-67.20334522952466,0.0087749325395867,0.8146666666666668,3.1665098031323597,2.7923333333333336,1.7838347270230317,-0.5836666666666667,0.9782762050327776,3.9096666666666655,2.108523258902622,4.287333333333333,19.613109960771983,2.669666666666666,3.891889558213765,-9.036666666666669,9.068321913856682,-0.3826666666666667,1.906964691160624,4.546333333333333,8.688055037425427,4.749666666666666,10.924293218937931,0.0189614033333333,0.0035415090163139,0.0077645416666666,0.0012177009772478,0.0068254473333333,0.0013252512628269,9703.000999999998,256.3540708629382,888.752,0.0,1481.254,0.0,12073.008000000002,256.3540708629382,60.337,0.6582180489776904,2.9810000000000003,0.0,4.968,0.0,68.28633333333333,0.6581658858778188,58.88966666666666,2.067423839790316,33.773666666666664,0.1934356051334239,43.232,0.0,135.89566666666667,2.0909175816691854,-0.4783257333333333,0.0052925626773174,-0.3336169666666666,0.0087827136634033,0.1447086999999999,0.0050364666453774,-0.4059713666666666,0.0067993638719613,9675.137891666667,2.869896386087096,147.264735,0.0222553956828556,-1954.57838471328,0.0073596424335872,-1951.2156101361568,0.0,-3.362774577122764,0.0073596424335711,0.1122378283970545,3.192396818943359,2.5039778364749554,1.6790922324108537,-0.9174459970845482,0.8346563731939345,3.664306515501094,2.062280368041905,0.0188562438181637,0.0034653480856791,0.0077511633214557,0.0012146566635587,0.0068106364330121,0.0013095563410853,-133.05135917030125,0.0103914597884139,2058.530077883159,43.30483954879666,-6792.107157543348,87.23848038958866,2912.0637316282505,43.94199341844361,-0.3670832144140991,0.0110768138327116,-0.0105491340484417,0.0070273870729408,0.3565340803656573,0.0040494494320472,9.701791474462048,3.93772631918,[H][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F],"InChI=1S/C6H2F5NO5S2/c7-1-2(8)4(10)6(5(11)3(1)9)18(13,14)12-19(15,16)17/h12H,(H,15,16,17)",[H]OS(=O)(=O)N([H])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
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213993,[H]O[C@]([H])(c1sc(Br)c(Br)c1Br)C([H])([H])Cl,395.7221497280002,0.0,16.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,1.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.975274185283006,0.0024487677977651,-35.875316353375,0.0,-3.0999578319080023,0.0024487677977642,-38.87552313538333,0.0024126251821162,-38.934928918516334,0.0019748592356438,-2.39,0.8672093172931207,-0.8556666666666667,1.9858334102671689,-1.747,0.7420707513438325,3.5643333333333334,0.6608739163663014,-7.5,6.370098821839423,-1.3436666666666666,0.9336350107688408,-2.4170000000000003,3.8085211040507576,-2.749,4.34574136368008,-0.552,3.40501057267081,9.917333333333334,5.165461676688089,0.0129932766666666,0.0009507797594781,0.0073838516666666,0.000861973870147,0.0051374283333333,0.0005362426587817,7162.690333333333,112.20882969416148,888.752,0.0,1481.254,0.0,9532.696333333331,112.20882969416172,40.48533333333333,0.2432803595305886,2.9810000000000003,0.0,4.968,0.0,48.434333333333335,0.243280359530594,46.746,0.8395409459937091,34.458333333333336,0.1624633291956455,43.82500000000001,0.0,125.03,0.9375051999855804,-0.4174012,0.0019197996484008,-0.3047770333333333,0.0028062577150599,0.1126241666666666,0.0009246988392624,-0.3610891,0.002359370638539,10457.357977666668,6.6360343925913785,162.54613500000002,0.0529966833301943,-8885.743330795327,0.0022388039806915,-8883.30734022086,0.0,-2.4359905744683297,0.0022388039805845,-0.5825997478513512,1.0778854205571573,-0.1337609655462151,0.6838218046448886,-1.15902712840715,0.9080989294422548,1.8047978716241804,0.3451628450585917,0.0120848613526403,0.0009100325080898,0.0053348322995306,0.0003185569890069,0.0039744343990733,0.0002432532195401,-274.41164390821035,0.0019758343198402,2172.6465144434646,30.78331205550424,-16680.39329249389,61.97736883409552,5896.426700083241,31.19487100458527,-0.3176655316365384,0.0022421357682194,0.0162547271807223,0.0034983590983841,0.3339202588172608,0.0019494151104036,9.08643773078001,3.0646612488333327,[H][O][C@][Branch1][C][H][Branch1][#C][C][S][C][Branch1][C][Br][=C][Branch1][C][Br][C][=Ring1][#Branch1][Br][C][Branch1][C][H][Branch1][C][H][Cl],"InChI=1S/C6H4Br3ClOS/c7-3-4(8)6(9)12-5(3)2(11)1-10/h2,11H,1H2/t2-/m0/s1",[H]O[C@]([H])(c1sc(Br)c(Br)c1Br)C([H])([H])Cl
219148,[H]O[C@]1([H])C([H])([H])SS(=O)(=O)C1([H])[H],153.975836052,0.0,14.0,0.0,8.0,0.0,5.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.17106197875367,0.0038536332778479,-25.336520289643,0.0,-2.8345416891106687,0.003853633277846,-28.06551971072633,0.0037127779070604,-28.10794322976033,0.0031127676738182,3.6533333333333338,1.500908502652088,1.913,0.1581865986738447,3.458333333333333,0.1409976359139875,5.465333333333334,0.9642268059607828,-5.648666666666666,3.1687032573804275,-4.310666666666666,1.120858748162914,5.341666666666666,1.33582795798461,-0.2453333333333333,1.0058888275218754,-0.4126666666666667,1.6834634933176702,0.3069999999999999,1.8515690643343552,0.07679219,0.0037674923681276,0.0483036333333333,0.004061332039434,0.0402721366666666,0.0001147390693414,3431.21,164.0463093793947,888.752,0.0,1481.254,0.0,5801.216333333333,164.04573259409486,24.631,0.4860010288054953,2.9810000000000003,0.0,4.968,0.0,32.580000000000005,0.4860010288055,19.523666666666667,1.2310046032949415,28.773666666666667,0.0336204302966709,40.99,0.0,89.288,1.264838724897371,-0.4039897333333333,0.0020950647301057,-0.2718547,0.0006354572526929,0.1321350333333333,0.0014674820146541,-0.3379222333333333,0.001363133758416,3407.8370130000003,2.924418562223884,89.26299666666667,0.0468958536475683,-1139.2782280589845,0.0049942942320739,-1137.2831504629808,0.0,-1.9950775960036635,0.0049942942321715,3.7687430271062814,1.7432610069567906,0.7430850720598222,0.1353485547701869,3.394724163086761,0.4085010119530236,5.283949101294946,0.8738429189481084,0.0709961770009128,0.0015731007515559,0.0384481019983696,0.0026560450755664,0.0333063453295682,0.0005566463641578,-68.40499879251594,0.0011319004380249,622.7510642829375,2.5290425549598914,-2805.7256376262158,4.773012747566328,1112.1084504885282,2.240206166394679,-0.3470032869087311,0.0033281387863367,0.0294026197039052,0.0018346239985992,0.3764059066126364,0.0015449780028648,10.242531687199095,3.5955792460466665,[H][O][C@][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][H][H],"InChI=1S/C3H6O3S2/c4-3-1-7-8(5,6)2-3/h3-4H,1-2H2/t3-/m1/s1",[H]O[C@]1([H])C([H])([H])SS(=O)(=O)C1([H])[H]
225845,[H]O[S@@](=O)c1c([H])c([H])c(Cl)c([H])c1[H],175.96987808000003,0.0,15.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.30822455578034,0.0001656263902886,-27.891387953985,0.0,-3.416836601795339,0.0001656263902872,-31.201652984003,5.745517556212962e-05,-31.248744736739667,6.92680638250672e-05,-0.0813333333333333,0.4737534520542655,-0.7276666666666666,1.776910333509638,-0.9076666666666666,1.2577497101304904,2.1016666666666666,0.6173462021696847,-3.8976666666666655,3.642980693516414,3.942,8.5954651415732,-1.66,0.4320138886656307,-0.4196666666666667,3.412509389486472,2.2596666666666665,3.219357130442868,5.558000000000001,3.754838611711561,0.1073795666666666,0.0002389279040491,0.0151760266666666,8.013133115912461e-05,0.01405256,8.339781711771587e-05,4509.242666666666,29.545048761735305,888.752,0.0,1481.254,0.0,6879.249,29.544678776388807,30.026666666666667,0.0874090002993589,2.9810000000000003,0.0,4.968,0.0,37.97566666666666,0.0874090002993594,27.084,0.2554075175087845,30.634,0.0086602540378431,41.395,0.0,99.11266666666668,0.2643205125095911,-0.3973402,4.9952877794996384e-05,-0.2640152666666666,0.00098132266525,0.1333249,0.0009315098120793,-0.3306777333333333,0.0005156049876924,4779.756363666667,2.60474878293184,109.65374066666668,0.0243149556103526,-1239.7376351949515,0.0004323420494321,-1237.214997767392,0.0,-2.52263742755963,0.0004323420491518,0.1639410838838077,0.5233521619980059,-0.705726199616444,1.5278158804647155,-0.6456349384108019,0.9052509401652318,1.7637120876590806,0.4174129307607122,0.1065194268076019,0.0002810480814483,0.0152335519178844,7.230418796114436e-05,0.0141049607367491,6.812344221367366e-05,-75.20846834770413,0.0009408486270154,668.5102236476458,0.6679518467516261,-3031.8699485241923,1.473522000214336,1198.8374828211245,0.8068805438833819,-0.3336978304327362,0.0036626715111879,0.0181278608529335,0.000899683198484,0.3518256912856699,0.0027629883138368,9.573669615850877,3.62795718386,[H][O][S@@][=Branch1][C][=O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",[H]O[S@@](=O)c1c([H])c([H])c(Cl)c([H])c1[H]
226621,[H]Oc1c(Br)c(Br)c(Br)c(Br)c1Br,483.59442515200016,0.0,13.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.82741954411767,1.370572106690979e-06,-35.162564798672,0.0,-2.664854745445666,1.3705721046406842e-06,-37.762537218242,3.3703401783388136e-06,-37.82081130075901,5.15813081025984e-06,-2.796666666666667,0.0011547005383791,0.4343333333333333,0.0132790561913614,0.0549999999999999,0.0437149859887888,2.831666666666667,0.0005773502691892,-3.916,0.0362904946232479,-5.210999999999999,0.0415812457725833,-11.788333333333334,0.1959906460352972,-0.781,0.4343305193052866,-4.078,0.5428158066968942,15.704333333333333,0.1636591987434042,0.0091601896666666,2.495211681065897e-06,0.0064188183333333,2.3939994436250045e-07,0.003774159,4.849742261193475e-07,6703.124,1.0237006398364843,888.752,0.0,1481.254,0.0,9073.130333333333,1.0241690941118309,37.929,0.0045825756949558,2.9810000000000003,0.0,4.968,0.0,45.87800000000001,0.0045825756949558,42.98033333333333,0.0070237691685716,35.24133333333333,0.0005773502691913,44.42600000000001,0.0,122.648,0.0069999999999943,-0.4275517333333332,4.611218204894945e-06,-0.3145441,8.866228059340428e-06,0.1130076333333333,1.3292604460088136e-05,-0.3710478999999999,2.351595203209677e-06,10912.355030333332,0.0079531229928739,168.24261933333332,9.402836453566615e-05,-13173.627005370052,1.3112243878505968e-05,-13171.553626981777,0.0,-2.0733783882763723,1.3112244261932569e-05,-1.7750494328153186,0.000991634731769,-0.1999211684860239,0.0096525348601627,-0.0256486257251265,0.0340471393557701,1.786690174835729,0.0009555144003342,0.0083738687751563,2.103876596465616e-06,0.0064919423982044,3.353529317204826e-07,0.0036568967370472,5.021872375016193e-07,-371.3008270289324,0.000418681853915,2937.3753729707937,0.2221982100420635,-24186.004357881,0.444868532926999,8446.311915731576,0.2231024059747434,-0.3193097349135774,7.460024776700359e-06,-0.0003499688071563,6.67447525130204e-05,0.3189597661064211,6.0158969178837264e-05,8.679341779428269,3.075095913686666,[H][O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Br],InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,[H]Oc1c(Br)c(Br)c(Br)c(Br)c1Br
226622,[H]Oc1c(Br)c(Br)c(Br)c(Br)c1O[H],421.67882770400007,0.0,14.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.325904584056,0.0020487575062249,-35.27531514175,0.0,-3.0505894423060007,0.0020487575062236,-38.24763651482767,0.0018841312341755,-38.303551906411336,0.0022832941435133,-2.348333333333333,0.2950259875558989,-2.418,1.674043906234242,0.2603333333333332,0.0545007645206315,3.461666666666668,1.4370248200129787,-6.542000000000001,0.7146558612367215,0.8439999999999998,5.3350209933982455,-6.300666666666667,1.2783338113862637,3.082333333333333,0.5826322453600841,-0.8756666666666666,1.0075844050665597,12.842666666666666,0.6154838205292915,0.0136117066666666,2.2629375451686264e-05,0.0073840873333333,7.552302982124701e-06,0.00478715,1.0592039463669782e-06,6427.067666666667,0.8655254665997607,888.752,0.0,1481.254,0.0,8797.074,0.8650277452195593,38.15133333333333,0.0386566078870523,2.9810000000000003,0.0,4.968,0.0,46.10033333333333,0.0386566078870543,40.114,0.0441927595879652,33.554,0.7958775031372629,44.016,0.0,117.68366666666668,0.8403370355597393,-0.4169029999999999,0.0008317752581076,-0.2954806333333333,0.0001532500679717,0.1214224333333333,0.0006806512641091,-0.3561917999999999,0.0004917735149435,9219.71709,4.448962093090896,153.52328466666663,0.0258320418343723,-10675.47621844368,0.0012452756279062,-10673.175627631175,0.0,-2.3005908125057126,0.0012452756276057,-0.593646203062838,0.0758134225898282,-1.25609678835836,1.5428619130293928,0.0403192674521388,0.0449358234324278,1.480047349320981,1.4142526120871906,0.0094527961137458,0.0001476112815628,0.0074612938716057,9.195695693719967e-06,0.0041697621776543,3.1716484534052406e-05,-309.08138812026067,0.0028374226681989,2372.333114770217,0.3735782774247054,-19578.579622424983,0.5049903904259148,6839.860476227116,0.2420419649277139,-0.3066170824636763,0.0017398118467838,0.0089883550757829,0.0022006528731176,0.3156054375394593,0.0039403862335736,8.588065803061243,3.3040744024066657,[H][O][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][O][H],InChI=1S/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H,[H]Oc1c(Br)c(Br)c(Br)c(Br)c1O[H]
226632,[H]Oc1c(Br)c(C([H])([H])[H])c2oc(=O)sc2c1Br,337.82478918800007,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-42.81813362277567,5.65857822333273e-06,-38.46625849066199,0.0,-4.3518751321136735,5.6585782205655695e-06,-42.70122134040434,6.7533642674539416e-06,-42.75791129484266,8.735005890893902e-05,0.8183333333333334,0.0025166114784236,0.5873333333333334,0.0046188021535169,0.0933333333333333,0.056500737458314,1.013,0.0010000000000001,-9.877,0.2045458383834774,-15.819333333333333,0.1878731841784063,-5.969,0.2023462379190676,-2.8433333333333333,1.6977215123021012,-2.072,1.4042749018621674,15.846000000000002,0.3775804550026391,0.0145306833333333,2.0739414970850284e-06,0.0091535036666666,1.3715076862050866e-07,0.0056216683333333,2.662936975096407e-07,6824.471666666667,15.442647096056357,888.752,0.0,1481.254,0.0,9194.478333333334,15.442943771617706,42.827,0.0164620776331504,2.9810000000000003,0.0,4.968,0.0,50.776,0.0164620776331528,41.933666666666674,0.1968866001873483,34.034,0.0,43.346,0.0,119.314,0.197463920755163,-0.4148709666666666,5.021288015378206e-06,-0.2943766,1.0058329881247448e-05,0.1204943333333333,8.471914384202013e-06,-0.3546237666666667,6.709197666889425e-06,9538.760007666666,0.056195856096414,155.08221533333332,0.0005535994340003,-6078.250235126544,1.1662739518218853e-05,-6075.011077036699,0.0,-3.23915808984475,1.1662739683808817e-05,2.649505637012553,0.0120105875710228,0.3348227640680938,0.0140859984591473,0.2747983058588437,0.1386010200787645,2.6871052760311342,0.0012388806661939,0.0116114232298137,3.273076723194276e-05,0.0091392714736565,6.67314080114292e-06,0.0051529780855039,4.709658565257759e-06,-204.86765677175845,0.0002816921237844,1741.5094384993574,0.0346030882140854,-11907.17873495746,0.0699345842605354,4292.297866680636,0.0350589379922575,-0.3110421346928443,1.106522766947442e-05,0.0157471398929203,1.8884779133941705e-05,0.3267892745857647,9.513436862152116e-06,8.892393666463079,3.278819502066667,[H][O][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][O][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][Ring1][#C][Br],"InChI=1S/C8H4Br2O3S/c1-2-3(9)5(11)4(10)7-6(2)13-8(12)14-7/h11H,1H3",[H]Oc1c(Br)c(C([H])([H])[H])c2oc(=O)sc2c1Br
226795,[H]Oc1c(Br)c([H])c(Br)c(Br)c1O[H],343.76831563600007,0.0,14.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.756938508906,0.00202519049993,-31.620458534452,0.0,-3.136479974454,0.0020251904999327,-34.669954819713666,0.0018597819905337,-34.722124683295334,0.0018846290585334,-3.497,1.7762187365299351,1.0833333333333333,0.5356382485720501,-0.1033333333333333,0.0939485674895223,3.663,1.8567587350003232,-7.170000000000001,2.634510770522679,8.363666666666667,3.799866620466216,-3.375666666666667,3.2924811819254693,-0.7896666666666666,0.2695483877401854,1.101,0.1158921912813802,10.545333333333334,0.6577304412396724,0.0214968766666666,6.116163530623695e-05,0.0080541013333333,9.771739319758903e-06,0.0058589496666666,6.401924190489953e-07,5385.817333333333,1.5461815331111426,888.752,0.0,1481.254,0.0,7755.824333333333,1.5461815331109725,33.845,0.0293087017795018,2.9810000000000003,0.0,4.968,0.0,41.794,0.0293087017795018,32.66466666666667,0.0509640396096418,33.731,0.0017320508075684,43.405,0.0,109.80066666666666,0.0526909226844005,-0.4118856666666666,1.213644648702148e-05,-0.2837687333333333,0.0001155365887211,0.1281169666666666,0.0001274767560511,-0.3478272,5.190260109087906e-05,7060.065920666667,3.624724436075272,134.0953066666667,0.0234830229385851,-8102.186290163554,0.0012293907801221,-8099.820948829071,0.0,-2.3653413344815517,0.0012293907803178,-1.926103244002156,1.4558461680716424,1.0855046304611042,0.6149490689836306,-0.0860174042218604,0.060517256328881,2.230920089364408,1.5424641317896302,0.0185517737076072,0.0001148873410813,0.0076632736608335,8.480937802423132e-05,0.0054231027399976,5.22739727610605e-05,-240.78815423834453,0.0024645204112126,1616.496806240361,0.380533787861131,-14486.836793630588,0.3916311638314745,5008.949801680519,0.0099399042124562,-0.3088797479473473,0.0027075494473965,0.0310207615741757,0.0021500048323673,0.3399005095215231,0.0048574150674617,9.249168724793975,3.4862420267533336,[H][O][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][O][H],"InChI=1S/C6H3Br3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H",[H]Oc1c(Br)c([H])c(Br)c(Br)c1O[H]
226866,[H]Oc1c(Br)c([H])c(Br)c([H])c1C([H])=O,277.8578035680001,0.0,15.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.300841613365,0.0065285722215253,-29.758898298519,0.0,-3.541943314846005,0.0065285722215262,-33.199713291839664,0.0064623434533126,-33.250012886308006,0.0057669269881469,1.0490000000000002,1.717249836220694,0.0066666666666666,1.8239545864229552,-0.1263333333333333,0.2734526162488363,2.152333333333333,1.0369533901450605,-3.697333333333333,4.301553246599807,-1.841666666666667,11.119502431913638,-8.111666666666666,5.143916439186521,0.6356666666666666,0.8607934324408693,-2.259,0.8783160023590599,11.809,0.8660433014578433,0.0222090499999999,0.0003249041107773,0.0113338666666666,5.103747087516536e-05,0.0075038776666666,2.408110176738089e-05,4940.764,178.20481335530732,888.752,0.0,1481.254,0.0,7310.770666666666,178.20441671668237,31.803,0.5838253163404302,2.9810000000000003,0.0,4.968,0.0,39.752,0.5838253163404278,29.984333333333336,1.4672287937923456,33.11333333333334,0.0145716619962591,42.767,0.0,105.86433333333332,1.4798568624476276,-0.4163514333333333,0.0013113231269726,-0.3260030666666666,0.0070624599300337,0.0903483666666666,0.0082617052624342,-0.3711772333333333,0.0029554848711054,6037.518864000001,2.647797344325482,123.88042233333331,0.0185513424940928,-5566.947609466642,0.0089119084228846,-5564.264369530928,0.0,-2.683239935712057,0.0089119084233349,-0.4774272900504296,1.5251535566346492,-0.1094085006189497,1.819264646844448,-0.0172075231202735,0.2633655725405334,2.002168649509063,0.2290510946805015,0.0158920995552763,0.0005338574043537,0.0113529145436985,0.0001059721144089,0.0066203506062109,6.73515233071759e-05,-176.22168802693614,0.0050432471357951,1130.9219773797386,2.281288519081497,-9985.328716221113,4.639531611082518,3463.689016339998,2.360377084758788,-0.3190772011351594,0.0020929515675544,-0.0211301216993359,0.0070918847942518,0.2979470794358234,0.0084019684700667,8.107557157359965,2.4585055447133337,[H][O][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][H][=O],"InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H",[H]Oc1c(Br)c([H])c(Br)c([H])c1C([H])=O
226879,[H]Oc1c(Br)c([H])c(Br)c2c([H])c([H])c([H])nc12,300.8737879800001,0.0,18.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.979946930269335,0.0039008042506141,-32.577191016087994,0.0,-4.402755914181339,0.0039008042506108,-36.852982508949,0.0037075285767605,-36.904326865453,0.0036197993171571,-3.725,1.7052058526758578,-1.4733333333333334,0.6463453669156555,0.5086666666666667,0.1980942536605575,4.038333333333333,1.83453054848736,-2.0476666666666667,7.034436319516535,5.689,3.7386319690496417,-6.742666666666666,5.08126326156531,0.159,0.2390753019448056,1.61,0.784641956563629,8.79,1.952888885728013,0.0185676699999999,3.938350796970935e-05,0.01031872,2.9963879922333152e-05,0.0066326693333333,7.391867580884933e-06,5315.359666666666,32.4369274181962,888.752,0.0,1481.254,0.0,7685.3656666666675,32.436927418196795,36.14333333333333,0.1911134043790053,2.9810000000000003,0.0,4.968,0.0,44.09233333333333,0.19111340437901,31.55366666666667,0.1830309627722391,33.507,0.0017320508075684,43.002,0.0,108.06333333333332,0.184185594804079,-0.3949494333333332,0.0041999059898208,-0.3056750666666666,0.0031250266244199,0.0892743666666666,0.0010749716104778,-0.3503122333333333,0.0036624514881884,8239.161472,5.717227914594426,145.65393933333334,0.0412431401488142,-5623.248939529236,0.00567643163444,-5619.908798488942,0.0,-3.3401410402942324,0.0056764316343734,-2.471371607912217,1.640444337582074,0.1674095937339201,0.3823519947156035,0.1840602489839443,0.1779506582859915,2.5670192297513155,1.4962981581456802,0.013528884518054,0.0001637008765414,0.0093394854947696,0.000116641981812,0.0055252232808719,6.812566961836616e-05,-182.74921014793517,0.0024593084922201,1369.75099619475,0.3472606456751187,-10535.735437718871,0.9323879883597648,3725.495581545769,0.5821288725920682,-0.2964611451198364,0.0009262819150638,-0.0101981829165085,0.0042657632512033,0.2862629622033278,0.0051920448057815,7.789615969699635,2.4292805011133334,[H][O][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][Branch1][C][Br][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][S][Ring1][=Branch2],"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",[H]Oc1c(Br)c([H])c(Br)c2c([H])c([H])c([H])nc12
226981,[H]Oc1c(Br)c([H])c(Cl)c([H])c1C([H])=O,233.908319148,0.0,15.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.776411056998,0.0061998002234703,-30.193084062246,0.0,-3.5833269947520043,0.0061998002234683,-33.674945707337336,0.0061537987512673,-33.723455449054335,0.0055667397166702,0.0649999999999999,1.7009691355224523,-2.994666666666667,0.9584536156399712,0.178,0.0912797896579522,3.3633333333333333,0.5900519751117976,-4.3613333333333335,4.072634814629632,-0.0846666666666665,3.4761325252834268,-3.803,4.893681231956164,0.707,0.4341244061326201,0.7759999999999999,0.5704024894756334,8.164333333333333,0.8248062398729363,0.0245334366666666,0.0001656684539474,0.0175613866666666,8.427130076917367e-05,0.0102350133333333,5.7463714928059904e-05,4659.660666666667,148.1167626041476,888.752,0.0,1481.254,0.0,7029.666666666667,148.11676260414694,31.031,0.4988316349230448,2.9810000000000003,0.0,4.968,0.0,38.98,0.4988316349230413,27.575,1.2185208246066208,32.271,0.0173205080756853,42.252,0.0,102.097,1.2358410091917202,-0.4117963333333334,0.001633572068607,-0.3223598333333333,0.0081034556519632,0.0894364666666666,0.0097370216484987,-0.3670780666666666,0.0032349538116228,5494.510457666666,2.004701284426589,117.25550433333332,0.0029996735377956,-3453.104149614804,0.0080823014683341,-3450.395847523156,0.0,-2.7083020916482687,0.0080823014681374,-0.583197077990444,1.4843485651582533,-1.3669224837178822,1.0454792497610943,0.1357627001198929,0.0605879211994483,2.098847674189107,0.1810723891458109,0.0225234056146982,0.0001553439325299,0.0148460652760343,0.000185484503641,0.0089480103235517,9.186032010823268e-05,-128.41845681277826,0.0055905560100373,928.1529198099216,1.865341506163448,-6633.226623770411,3.985430123922678,2380.3957781507484,2.117620493496661,-0.3174961927594055,0.0018782377371594,-0.0218949129019954,0.007951241360466,0.2956012798574099,0.0098294246364089,8.043724666711924,2.433691469053333,[H][O][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][H][=O],"InChI=1S/C7H4BrClO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H",[H]Oc1c(Br)c([H])c(Cl)c([H])c1C([H])=O
227022,[H]Oc1c(Br)c([H])c([H])c([H])c1Br,249.862888948,0.0,13.0,0.0,9.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.111589930100667,1.929382143131465e-06,-24.197994976777995,0.0,-2.9135949533226686,1.929382144149313e-06,-27.020865987554,3.910223850328745e-06,-27.066066048975667,3.2115980064868102e-06,-3.174333333333333,0.0055075705472862,1.4043333333333334,0.0281128677536343,-0.082,0.1290620006043607,3.474,0.003,4.655666666666666,0.0791033079797124,7.178333333333334,0.0776745346515403,-10.474,0.1907878402833893,-0.1916666666666666,0.4542580030481943,0.5380000000000001,1.0573462063108754,5.8183333333333325,0.114093528884566,0.0613477433333333,4.938626664706308e-06,0.01240532,2.950457591628838e-06,0.0103187466666666,2.1119738003431907e-06,3619.276666666666,2.0812569119001663,888.752,0.0,1481.254,0.0,5989.283,2.0808212321099933,25.001,0.0088881944173142,2.9810000000000003,0.0,4.968,0.0,32.95,0.008888194417313,20.981333333333332,0.0115036226178251,31.697666666666667,0.0005773502691913,42.453,0.0,95.13166666666666,0.011015141094571,-0.4057148333333333,1.1437365664051888e-05,-0.2705958333333333,2.5521037073973955e-05,0.135119,1.4086518377516912e-05,-0.3381553,1.848134194262068e-05,4704.6720356666665,0.0593238542776682,110.18148466666666,0.0005945253008272,-5453.746509956524,8.343885574771276e-06,-5451.489590575462,0.0,-2.256919381061683,8.343884552176446e-06,-1.4563243406267787,0.0046466415475268,1.2403782050647545,0.0155745747018465,-0.0454838907676312,0.0972186069171783,1.9151916848699493,0.0028324944495078,0.0358946675925576,4.430366434422337e-06,0.0125431175957309,3.221962416787579e-06,0.0092950425097652,1.9527114597362844e-06,-166.42795220905313,0.0001845286276337,928.6960665481084,0.0851481240343025,-9428.271813472242,0.1693267479603755,3212.2636204615696,0.084312787563726,-0.31584067885079,1.5149440453039826e-05,0.0345248950432133,2.124199345246493e-05,0.3503655738940033,3.1915774464204046e-05,9.533937777459284,3.6767771566,[H][O][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][Br],"InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",[H]Oc1c(Br)c([H])c([H])c([H])c1Br
227054,[H]Oc1c(Br)c([H])c2c([H])c(C#N)c(=O)oc2c1Br,342.84796715600004,0.0,19.0,0.0,16.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-46.19408632935333,0.000993497005783,-41.118735760333,0.0,-5.075350569020332,0.0009934970057836,-46.074041518444005,0.0009632226850801,-46.13226711031467,0.0009366785714412,4.114999999999999,0.5172803881842033,-3.6266666666666665,1.457808743742928,-2.8830000000000005,1.294789172027632,6.254333333333332,1.7323395548602285,-19.45133333333333,2.557352015920635,9.459333333333332,6.730732674332961,7.212333333333333,0.4596306488185196,5.298333333333333,5.3950368240942845,-13.313333333333333,0.818304548034125,12.238666666666663,2.200619306771013,0.0133483566666666,7.81052068260058e-06,0.0070086159999999,3.521736929452487e-06,0.0045956986666666,2.3858818774899e-06,7223.206999999999,8.913260234055953,888.752,0.0,1481.254,0.0,9593.213333333331,8.913604452371539,45.73133333333334,0.0401538707142073,2.9810000000000003,0.0,4.968,0.0,53.68033333333333,0.0401538707142088,44.57266666666666,0.0550121198767478,34.584,0.0017320508075684,43.389,0.0,122.54566666666666,0.0567215420570917,-0.4279874333333333,0.0015195222483838,-0.3433356333333333,0.0003440377353333,0.0846517999999999,0.0011761657536249,-0.3856615333333333,0.0009315650505108,10107.899518666669,1.166016771825255,159.25515366666667,0.0106685352477786,-5810.366103060544,0.0005560078580214,-5806.655271397255,0.0,-3.710831663290264,0.0005560078576883,6.09956039088901,0.4072894933847666,-3.195184795078356,1.117430434669089,-2.3871315729161453,0.9927367996267664,7.342038634617804,1.1000567565228427,0.0123166562337222,0.0001272810739286,0.0064612014450621,2.925250404563717e-05,0.0042378930716119,2.3453556986009754e-06,-198.12542928760683,0.0004993831958779,1735.2964090859416,0.3326045448231856,-11518.32641317884,0.6262107727289263,4170.801230932227,0.2935567510460032,-0.32940145919781,0.0012973959259271,-0.0499814731948855,0.0001666982848335,0.2794199860029244,0.00146094782472,7.603409007119977,2.3034939905199985,[H][O][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][S][Br],"InChI=1S/C10H3Br2NO3/c11-6-2-4-1-5(3-13)10(15)16-9(4)7(12)8(6)14/h1-2,14H",[H]Oc1c(Br)c([H])c2c([H])c(C#N)c(=O)oc2c1Br
227055,[H]Oc1c(Br)c([H])c2c([H])c(C#N)c(=O)oc2c1[H],264.9374550880001,0.0,19.0,0.0,15.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-42.624404982613335,5.142531055696869e-07,-37.463879153035,0.0,-5.160525829578337,5.142531052126031e-07,-42.495845604816665,5.180767240425451e-06,-42.54933659246233,7.046912390001218e-06,-6.082666666666667,0.0040414518843273,-1.89,0.0101488915650922,-1.2213333333333334,0.0281128677536342,6.486666666666667,0.0005773502691894,-25.758,0.022538855339169,-7.0953333333333335,0.0576570319504339,8.628333333333334,0.0389914520546917,-6.279333333333334,0.1745919051197204,-4.814666666666667,0.0378593889720019,17.129666666666665,0.0575007246331161,0.0403511266666666,8.04214109135604e-06,0.0070188516666666,1.625833115359277e-08,0.0059788863333333,1.7825917461237094e-07,6155.562333333332,2.670299109338272,888.752,0.0,1481.254,0.0,8525.569000000001,2.670831518459916,41.403666666666666,0.0066583281184784,2.9810000000000003,0.0,4.968,0.0,49.35266666666666,0.0066583281184828,36.744,0.0225166604983971,33.222,0.0,42.615,0.0,112.58133333333336,0.0225018517756545,-0.4251485,4.371498598881092e-06,-0.3328007666666666,1.5376063648821422e-05,0.0923476999999999,1.3569082503984252e-05,-0.3789746666666666,9.05225570415175e-06,7849.646779,0.0193586065353426,139.88556666666668,0.0001981548216135,-3237.0726455337904,1.0748461018290386e-05,-3233.300592595148,0.0,-3.7720529386422954,1.0748460845206417e-05,-7.381342547806433,0.0022523351994099,-2.3133870502098435,0.0111732495421174,-1.4891557327552067,0.0343924573600377,7.877463808252578,0.0014328117078248,0.0397420301807554,7.923072381240253e-06,0.0066157494526507,8.840048876574525e-08,0.0056716953254863,2.302957650230589e-07,-129.84064156682453,0.0003258746363104,1184.8625746349442,0.037283401373125,-6837.335436006298,0.0738336354015285,2545.2515176578886,0.0368710351168852,-0.325313294790839,8.644969283481583e-06,-0.0449467204795,1.6204234331432265e-05,0.2803665743113389,2.023496532261042e-05,7.629167000215567,2.51291020378,[H][O][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][S][H],"InChI=1S/C10H4BrNO3/c11-7-2-5-1-6(4-12)10(14)15-9(5)3-8(7)13/h1-3,13H",[H]Oc1c(Br)c([H])c2c([H])c(C#N)c(=O)oc2c1[H]
227116,[H]Oc1c(C#N)c2nc([H])c([H])c([H])c2n1[H],159.04326178,0.0,17.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.48118012053333,7.56794148973675e-07,-27.898864224812986,0.0,-4.582315895720342,7.56794148973675e-07,-32.35445174888633,2.965092237509835e-06,-32.399693615342336,1.1314339703782736e-05,-0.4516666666666666,0.0402160830182818,-9.300666666666666,0.1440358751607848,-2.438333333333333,0.559119247865188,9.636666666666668,0.0037859388972001,5.750333333333333,0.162253916234195,-19.06233333333333,0.3309415859835869,-8.863000000000001,0.399240529004759,-4.996,1.202507796232524,-3.455666666666667,0.6755074635659722,3.1123333333333334,0.3998128728959752,0.0577983133333333,2.374373461217221e-05,0.0277611033333333,7.574096205708784e-06,0.0187535966666666,1.2675304072614664e-06,4229.052000000001,2.884802766221708,888.752,0.0,1481.254,0.0,6599.058,2.8848027662215388,31.254666666666665,0.0056862407030773,2.9810000000000003,0.0,4.968,0.0,39.20366666666666,0.0056862407030798,23.772333333333336,0.0238607068908977,30.363000000000003,0.0,41.084,0.0,95.21966666666668,0.0237135685491038,-0.3728612666666666,1.3191032307390524e-05,-0.2662601333333332,2.9055177392912587e-05,0.1066011333333333,2.0184482488611705e-05,-0.3195607,2.018043607061528e-05,4633.410910333333,0.003314967621855,107.30132566666668,5.1159880113674346e-05,-546.7321858027705,6.1316849794473655e-06,-543.4411891866425,0.0,-3.290996616127965,6.131685014516826e-06,-0.3439078248326379,0.0412153641176242,-9.360925900625888,0.1448739788694338,-2.454071739573735,0.5574733692887307,9.69484286678818,0.0028344020089308,0.0557940913120862,2.31150508388279e-05,0.0262417679869555,7.414570009490094e-06,0.017847526758344,1.3988881715266104e-06,-51.637282535840505,0.0002136349576727,626.6941601141252,0.013109006574836,-1983.248477842956,0.0262115523641253,861.4679296189529,0.0133092219273627,-0.3007628001296865,4.208761407260547e-05,0.0243113315061405,3.101644365536072e-05,0.325074131635827,1.2486912035374224e-05,8.845722225595145,2.9007660795866665,[H][O][C][=C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][N][Ring1][=C][H],"InChI=1S/C8H5N3O/c9-4-5-7-6(11-8(5)12)2-1-3-10-7/h1-3,11-12H",[H]Oc1c(C#N)c2nc([H])c([H])c([H])c2n1[H]
229995,[H]Oc1c(C([H])([H])[H])oc([H])c([H])c1=S,142.008850432,0.0,15.0,0.0,9.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.27055697225933,1.8283559058224587e-05,-23.80234558296,0.0,-3.4682113892993365,1.8283559058184665e-05,-27.154893952907333,2.03607505740845e-05,-27.198400115648337,0.0001978470575455,-1.3293333333333337,0.0290918086982113,-4.469,0.0165227116418587,0.1633333333333333,0.2488178718125636,4.67,0.0010000000000005,2.621,0.0988382517044895,-8.316666666666668,0.0631690852659229,-6.3180000000000005,0.0937443331620638,0.12,0.459595474303218,0.489,0.556822233751491,3.6966666666666663,0.0622280751215507,0.07902304,2.06116399153437e-05,0.0409615633333333,1.0581896490390043e-05,0.0271130099999999,2.2071927871925048e-06,3647.457333333333,15.920026298135571,888.752,0.0,1481.254,0.0,6017.463666666667,15.919693349224522,25.43766666666667,0.0025166114784243,2.9810000000000003,0.0,4.968,0.0,33.38666666666666,0.0025166114784273,21.518666666666665,0.4560179090050462,29.299,0.0,40.748000000000005,0.0,91.56666666666666,0.4560179090050458,-0.3511160666666666,8.519256618588802e-05,-0.2953538333333333,9.35688160304114e-05,0.0557622999999999,1.717090562545751e-05,-0.3232349333333333,8.904500734646584e-05,3524.1710660000003,0.0022323993816934,94.16035666666666,0.0003286401273958,-780.3355095323142,6.373346346281844e-05,-777.7288409730586,0.0,-2.606668559255695,6.373346352178512e-05,-0.7847378748965426,0.027013001223559,-4.023985161766,0.0103126876623834,0.1320768400831096,0.2254619757221262,4.10611188580411,0.00292186420115,0.0790350973576306,1.9415628914590134e-05,0.0350363999612461,1.242214715296701e-05,0.0243848488416758,4.501565431330212e-06,-54.68372653042266,6.805335783560198e-05,507.8299761029014,0.0064330985307031,-2077.0409338555723,0.012944946767956,843.5654766584257,0.0065116125589986,-0.2900462282833055,0.0001430119484744,-0.0131832983957827,0.0002152509878947,0.2768629298875227,7.377772169414505e-05,7.533827930341337,1.517370250219999,[H][O][C][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][O][C][Branch1][C][H][=C][Branch1][C][H][C][Ring1][N][=S],"InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3",[H]Oc1c(C([H])([H])[H])oc([H])c([H])c1=S
230249,[H]Oc1c(C([H])=O)c([H])c(Br)c([H])c1[N+](=O)[O-],244.932369708,0.0,17.0,0.0,13.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-40.175415751716,0.0063418477242207,-35.85159698931599,0.0,-4.323818762400006,0.0063418477242192,-40.061003519219,0.0063233812778601,-40.112929562809,0.0056728241813679,-2.9616666666666664,1.5510429824261265,-0.0346666666666667,1.9094400575386845,-0.1089999999999999,0.153098007825053,3.4136666666666664,1.330012531269286,-8.473666666666666,8.839803693144624,2.6323333333333334,8.199536592596763,-7.0263333333333335,8.948471955218574,-0.749,1.0135921270412471,-0.673,3.7600765949645223,15.5,0.6431399536648293,0.0252560966666666,0.0015366042577818,0.01321946,0.0005642338478857,0.0087010803333333,7.372366017319885e-05,5579.124333333333,172.66987149567612,888.752,0.0,1481.254,0.0,7949.131,172.66930459407104,35.953,0.5884513573779908,2.9810000000000003,0.0,4.968,0.0,43.902,0.5884513573779908,34.217666666666666,1.3883804713886363,32.687333333333335,0.0135030860670199,42.382,0.0,109.28766666666668,1.4021021123061448,-0.4296216,0.0019809651006517,-0.3509662333333332,0.0056380134625002,0.0786553333333333,0.0075373130639063,-0.3902939333333333,0.0019112528151275,5863.075792333333,1.772603190948411,119.27068733333331,0.0226102757686239,-3197.922071797348,0.0090836119258831,-3194.882973534768,0.0,-3.0390982625795004,0.0090836119258832,-2.5374341571103907,1.6337240535374478,1.2838917686038491,1.834560832013192,-0.0466607438992044,0.1934957210450734,3.312118069355188,1.3231062942082563,0.0244615331954543,0.0017632827773246,0.011436437043797,0.0002628495942445,0.0078128182821863,5.340069795024098e-05,-124.63473580825524,0.0033139772281473,1043.819470406547,1.6523708588831678,-6507.470023027835,3.2591355822093218,2390.372186830189,1.6017641034878922,-0.3363098265185242,0.0017613758791499,-0.0485511950428348,0.0061035565919984,0.2877586314756894,0.0073272964172411,7.830315224537576,2.140321737466667,[H][O][C][=C][Branch1][=Branch1][C][Branch1][C][H][=O][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][N][N+1][=Branch1][C][=O][O-1],"InChI=1S/C7H4BrNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H",[H]Oc1c(C([H])=O)c([H])c(Br)c([H])c1[N+](=O)[O-]
230254,[H]Oc1c(C([H])=O)c([H])c(Cl)c([H])c1C([H])=O,183.99272170000003,0.0,17.0,0.0,12.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.38843405633433,0.0062815020937686,-32.099130776688995,0.0,-4.289303279645338,0.0062815020937688,-36.267910975192,0.0062272789258601,-36.31700797890167,0.0054550188740806,-1.1536666666666668,2.3353313112561422,0.453,2.590148258304918,-0.4406666666666667,1.6683202130686223,3.387,0.5836325899056705,-8.609333333333334,11.976323072351269,-2.509333333333333,5.951699365167342,2.2259999999999995,8.029006850165217,-0.828,2.593906898868963,3.622,4.803165310500983,6.383333333333333,3.9702672873917857,0.0311201266666666,0.0041612866974811,0.02324058,0.0023042742198792,0.0131873833333333,4.105872176935478e-05,5077.591,203.0180356347689,888.752,0.0,1481.254,0.0,7447.597666666666,203.0183644263084,33.819,0.6584831053261714,2.9810000000000003,0.0,4.968,0.0,41.768,0.6584831053261714,30.294,1.6758218879105258,31.51333333333333,0.0406242948656768,41.526,0.0,103.33333333333331,1.7060786421889644,-0.4119709666666666,0.0031243649152,-0.3283404666666666,0.0025121956697943,0.0836304666666666,0.0050242955887699,-0.3701556666666666,0.0013136049989755,5095.913124666667,7.378788566186419,111.71980033333334,0.0914729030387264,-993.0053894206058,0.0085541391981487,-989.8159476765176,0.0,-3.1894417440883367,0.0085541391981705,-1.1847524700862135,2.345184690674774,0.2585520463999126,2.459807247496078,-0.3237741380477314,1.592168863330482,3.29663787719878,0.3831299783473064,0.0307675533417272,0.0047208436570211,0.0224949922178716,0.0019132984658475,0.0128738396445816,0.0002696406540506,-69.92648745113775,0.0032175052928467,731.0769549052006,3.467193029873512,-2811.575162684563,6.966489463865129,1157.4278900476447,3.4949019463894246,-0.3269304508206024,0.0033762796809475,-0.0354277592227256,0.0018494901745658,0.2915026915978766,0.0039222913602258,7.93219634214646,2.2757020806533323,[H][O][C][=C][Branch1][=Branch1][C][Branch1][C][H][=O][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][N][C][Branch1][C][H][=O],"InChI=1S/C8H5ClO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-4,12H",[H]Oc1c(C([H])=O)c([H])c(Cl)c([H])c1C([H])=O
230256,[H]Oc1c(C([H])=O)c([H])c([H])c([H])c1[N+](=O)[O-],167.02185764,0.0,17.0,0.0,12.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.60705988357866,0.00194442636877,-32.196740382018,0.0,-4.410319501560667,0.0019444263687692,-36.48389441433267,0.0020151086997078,-36.53047587561134,0.0021889764165059,-3.398333333333333,2.8596066745853936,3.461666666666668,1.4109480264465215,-0.703,0.2065453945262396,5.077333333333333,2.753383615360078,-15.357,7.225430921405312,1.7333333333333334,0.3709721463039149,6.82,4.412828004805988,2.858,0.3233094492896861,2.704,2.4680978505723794,8.536666666666667,2.8120797167458345,0.0587845566666666,0.005783702428638,0.0251682666666666,0.0020342909268424,0.0176746433333333,0.0006526795508006,4459.872,25.61552706855726,888.752,0.0,1481.254,0.0,6829.8786666666665,25.61578703325977,31.158666666666665,0.0782708971031581,2.9810000000000003,0.0,4.968,0.0,39.10766666666667,0.0782708971031582,26.300666666666668,0.341511834836413,30.508,0.0242487113059649,41.23,0.0,98.039,0.3663372762905805,-0.4257933666666666,0.0074716966843772,-0.3377946,0.0066634720431618,0.0879987666666666,0.0141352542001668,-0.3817939999999999,0.0004040939989655,4194.614391666666,6.014682691320279,100.07566666666666,0.0823625722663699,-624.6324271512426,0.0027806295185478,-621.5282947326638,0.0,-3.1041324185788426,0.0027806295185639,-2.7741474830030755,2.847125314325778,3.066787546675114,1.3318600403502368,-0.6413181445844797,0.173467582912053,4.490278005420523,2.436128791881396,0.0545114520307373,0.0074559648051532,0.0244928117672571,0.0016705898080608,0.0169178635492019,0.000256225619522,-56.357329621604265,0.0013676619271572,680.1816122165025,3.169590613064251,-2200.2596750048783,6.525369920488943,951.810947696584,3.359934608174096,-0.3432304062207267,0.0019822135480881,-0.0415355379319984,0.0075547435847515,0.3016948682887282,0.0055725305717474,8.2095397389519,2.394569639273333,[H][O][C][=C][Branch1][=Branch1][C][Branch1][C][H][=O][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][N][N+1][=Branch1][C][=O][O-1],"InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H",[H]Oc1c(C([H])=O)c([H])c([H])c([H])c1[N+](=O)[O-]
231090,[H]Oc1c(Cl)c([H])c(Cl)c([H])c1C([H])=O,189.958834728,0.0,15.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.24723337078466,0.0054335033605063,-30.627269825972988,0.0,-3.619963544811674,0.0054335033605068,-34.14544597055,0.0054387517128036,-34.192632416269,0.0048396459382849,-1.042,1.5960855240243237,-1.22,1.1223800604073468,0.0076666666666666,0.1104279553977765,2.2116666666666664,0.5866091827898139,-5.9830000000000005,4.907793699820725,-6.078,2.245606599562799,1.3843333333333334,5.660954719244214,0.349,0.381308274234903,0.089,0.266118394704312,4.5986666666666665,0.753161558587089,0.03188448,0.0004352981121024,0.0223645633333333,5.934919067125893e-05,0.0131440633333333,5.399092917642183e-05,4493.782666666667,145.40299779005028,888.752,0.0,1481.254,0.0,6863.789,145.4027002637853,30.596000000000004,0.4642423935833507,2.9810000000000003,0.0,4.968,0.0,38.54533333333333,0.4639615645000479,26.162333333333333,1.2461160994599716,31.521666666666665,0.0150111069989301,41.628,0.0,99.31233333333334,1.2608450869687944,-0.4075076333333333,0.0009122616967369,-0.3165539666666666,0.0082707602022627,0.0909536666666666,0.0091829385679821,-0.3620307999999999,0.0036793007746037,4977.309626666666,0.1972283843882754,110.62672433333334,0.0155734721990035,-1339.2551781892537,0.0075762045516074,-1336.5273255153843,0.0,-2.7278526738691653,0.0075762045519684,-0.800312638316765,1.3358089103367656,-1.3305570613117823,1.1910848257482127,-0.0062385343248657,0.101041061527898,2.1282585297926864,0.1882372077313793,0.029588143694315,0.0001942234537748,0.0222454625391023,0.0001011179334683,0.0126983720421557,6.869225426548711e-05,-80.61043323389634,0.0045195630938044,738.3313724042445,1.3058637459304714,-3307.010979875106,2.648309810327461,1310.042237478335,1.3394042868114162,-0.3170413033766975,0.0017672839948132,-0.0213556887431654,0.0078726767146337,0.2956856146335319,0.0096398988110763,8.04601953403889,2.4749766051333326,[H][O][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][H][=O],"InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H",[H]Oc1c(Cl)c([H])c(Cl)c([H])c1C([H])=O
231097,[H]Oc1c(Cl)c([H])c(Cl)c([H])c1S(=O)(=O)N([H])[H],240.93671938,0.0,18.0,0.0,13.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.85778118391468,9.507329883478245e-06,-38.747344200601,0.0,-4.110436983313669,9.507329885191443e-06,-42.73670987621733,7.978454117986264e-06,-42.79091741704733,0.0001424573095473,1.3843333333333334,0.0904562509356502,-0.649,1.3074987571695815,2.7103333333333333,0.35106457145849,3.303333333333333,0.0115036226178249,6.553666666666666,0.7325307729599723,0.5213333333333335,5.966724925227686,-6.368333333333333,1.9826397386649277,11.609666666666667,0.7076159504514673,-1.5046666666666668,3.607183434943853,-0.1856666666666666,1.2528983731066672,0.02149211,6.883945089843275e-06,0.0149068933333333,2.158386743225629e-06,0.0093320853333333,1.2893782739502218e-06,6482.500333333333,21.767871194339268,888.752,0.0,1481.254,0.0,8852.506666666666,21.76749761303198,41.834,0.026907248094146,2.9810000000000003,0.0,4.968,0.0,49.783,0.0269072480941483,39.098333333333336,0.2838139061662258,32.657,0.0,42.334,0.0,114.089,0.2841777612692425,-0.4077725333333333,6.134177478136214e-05,-0.2840917333333333,9.385309442604596e-05,0.1236807999999999,3.378475987773813e-05,-0.3459320999999999,7.748335305082251e-05,7665.676445666667,0.1075532183493634,136.56890833333333,0.0012124827146575,-1829.6240662712328,4.368105735057644e-05,-1826.702743414825,0.0,-2.921322856406732,4.3681057204872326e-05,1.4857520911045852,0.0901230969359831,-0.7575971326162768,1.1959961287445535,2.481526642973664,0.3862882082483813,3.1619293394626937,0.0115120723523246,0.0214447131826355,7.230944014219926e-06,0.0144063361392751,1.388864938716954e-06,0.0092054688195295,1.4405456465652846e-06,-106.89501508749557,0.0006032802322581,1158.379737217456,0.0469909856636471,-4820.62544015486,0.0906112213882748,1939.5267286943488,0.0433645620065071,-0.3157143730094993,8.547911989106412e-05,0.0078277807058389,0.0002539838940964,0.3235421537153383,0.0001901600230921,8.804034961609556,3.3655277211199994,[H][O][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H],"InChI=1S/C6H5Cl2NO3S/c7-3-1-4(8)6(10)5(2-3)13(9,11)12/h1-2,10H,(H2,9,11,12)",[H]Oc1c(Cl)c([H])c(Cl)c([H])c1S(=O)(=O)N([H])[H]
231129,[H]Oc1c(Cl)c([H])c(Cl)c2c([H])c([H])c([H])nc12,212.97481914,0.0,18.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.921109489539,0.0033447315347338,-33.44556254354199,0.0,-4.475546945997012,0.0033447315347312,-37.79353565702234,0.0031919729144578,-37.84230046200201,0.0031010660998652,2.393333333333333,1.7340721822730834,0.0203333333333333,0.7003258765270161,-0.26,0.2121815260572889,2.597,1.455788789625748,2.7566666666666664,6.869603651837079,-3.035333333333333,3.399443679976672,-3.868,5.200483150631294,-0.4323333333333334,0.9056601643736648,0.0393333333333333,0.5969835285276582,1.1113333333333333,1.6691208264632411,0.0269869666666666,0.0001565357468226,0.0187236233333333,0.00012490622736,0.0110539333333333,1.750885585449047e-05,4979.804,30.534324489007613,888.752,0.0,1481.254,0.0,7349.810333333334,30.53490183926175,35.32266666666667,0.1786962040260927,2.9810000000000003,0.0,4.968,0.0,43.27166666666667,0.1786962040260901,28.630666666666663,0.1890987396397285,32.03633333333333,0.0023094010767613,41.967,0.0,102.634,0.1914079413190612,-0.3853788,0.0045872831512781,-0.2943389666666666,0.0031530202193029,0.0910398333333333,0.0014345610141549,-0.3398588666666667,0.0038701529328094,6998.0250516666665,3.1558080249252622,132.475734,0.0228067719548433,-1395.551192074633,0.0051440093300596,-1392.1717544733986,0.0,-3.379437601234789,0.0051440093298464,2.4380035596288483,1.614133581511951,0.3535334171014752,0.3949283680601242,-0.2476600704494704,0.1801324605192093,2.591459309013725,1.3840612086115351,0.025575201965858,0.0002320508168406,0.0171927485128704,0.0001627635886338,0.0102812648354698,9.572023774162776e-05,-87.13583022097895,0.002283844097349,929.90050930171,0.44386819655132,-3762.7091085294737,0.9314118982694776,1524.4032409564225,0.4847852653335653,-0.2943780980976365,0.0009400012506644,-0.0084624704734763,0.0041730037934205,0.2859156276241603,0.0051128332067884,7.780164509532075,2.4773213207666664,[H][O][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][Cl][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][S][Ring1][=Branch2],"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",[H]Oc1c(Cl)c([H])c(Cl)c2c([H])c([H])c([H])nc12
231636,[H]Oc1c(F)c([H])c(C([H])([H])N([H])[H])c([H])c1F,159.049570284,0.0,18.0,0.0,11.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.99139454130766,0.001033310765108,-30.919564987238,0.0,-4.071829554069672,0.0010333107651051,-34.850796906568,0.0008190225324074,-34.897708538075335,0.0008498112989902,1.6596666666666666,1.3497275033625613,0.0023333333333333,0.6452412985336055,-1.217666666666667,0.3828058689901885,2.3036666666666665,0.8831813705764707,-1.368666666666667,5.884284861674639,-1.903,2.872636593793235,5.0200000000000005,2.001220627517116,7.602333333333333,1.660861322727859,2.023333333333333,3.177159947710114,-3.651333333333333,5.292440111454576,0.05434073,0.0008555393536243,0.0273676333333333,1.238332077163792e-05,0.0189044,0.0002434165129977,4715.683333333333,8.73546085408972,888.752,0.0,1481.254,0.0,7085.689666666666,8.735945073850695,32.85433333333334,0.0493389636426718,2.9810000000000003,0.0,4.968,0.0,40.803333333333335,0.0493389636426768,27.21933333333333,0.0817333061446399,30.430666666666667,0.0025166114784243,41.084,0.0,98.73366666666668,0.0845596436447843,-0.3827580333333333,0.0009615909750685,-0.2506598666666666,0.0037923369844112,0.1320981666666666,0.0028309842711208,-0.3167089666666666,0.0023769507153774,3744.141117,2.729055362884815,93.91564733333333,0.0347692978981838,-599.9690583243859,0.0009399423925442,-596.8321845181403,0.0,-3.136873806245565,0.0009399423924958,1.0346048312617295,1.3669371262184615,-0.0872992953662811,0.5719486673769031,-1.072495907693426,0.32350671439458,1.8338752607239956,0.773346601049481,0.0542553327628748,0.0008210264891264,0.0238897478264633,0.0003063270276921,0.0171703601009178,0.000357541833136,-53.54796811309618,0.0004974306091177,609.8915156709701,0.0740019600859247,-2031.841098549368,0.1117902066455202,875.5378853861827,0.165028822926977,-0.3042347909943512,0.0007265784312269,0.0556160684801603,0.004660960889472,0.3598508594745116,0.0039352996537754,9.792045677504726,3.5945760524333323,[H][O][C][=C][Branch1][C][F][C][Branch1][C][H][=C][Branch1][=N][C][Branch1][C][H][Branch1][C][H][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][#C][F],"InChI=1S/C7H7F2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H,3,10H2",[H]Oc1c(F)c([H])c(C([H])([H])N([H])[H])c([H])c1F
231651,[H]Oc1c(F)c([H])c(F)c([H])c1C([H])=O,158.017935808,0.0,15.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.598468549344666,0.0067079885885326,-30.900899484526988,0.0,-3.6975690648176767,0.0067079885885326,-34.494704723123,0.006623452153186,-34.539342297213004,0.0058104061334754,-0.0459999999999999,1.3623065000211956,-1.094666666666667,1.723103691985289,-0.0193333333333333,0.0260832002126528,2.094333333333333,0.2116041902546669,-2.5309999999999997,8.426473699003633,2.905333333333333,1.9257290394376188,-5.4656666666666665,8.53328971343018,0.5650000000000001,0.4758077342792989,-0.0013333333333333,0.2011624550788077,7.996666666666667,0.1068285230326304,0.0483770866666666,0.0051269721508735,0.03379454,0.0021257460780629,0.01980235,0.0002148966195639,4026.8836666666666,201.76595610839135,888.752,0.0,1481.254,0.0,6396.890666666667,201.76595610839155,28.986,0.6555829466970575,2.9810000000000003,0.0,4.968,0.0,36.93533333333333,0.6552956075950261,22.587666666666667,1.6526712720118686,30.295666666666666,0.0583123771881537,41.065,0.0,93.948,1.7112708727726338,-0.4223763,0.0022513459729681,-0.3238332666666666,0.0027436316559139,0.0985430666666666,0.0049945950950335,-0.3731047666666666,0.0002479599631661,3189.1988026666663,0.5232653266608739,86.965128,0.0174690279351721,-618.6112120546069,0.0089003085782967,-615.7789690693917,0.0,-2.8322429852153164,0.0089003085782557,0.3941330078176033,1.3232371916602526,-0.8460144302720725,1.6784739415282994,-0.0365235790590314,0.0285529151016032,1.960569319490051,0.3345466272667389,0.0472986013723479,0.0042667151106667,0.0335702329212076,0.0018763770813084,0.019565587412682,0.0001551997286043,-54.09330967411051,0.003570603354058,590.1252739012432,2.883645675517051,-2018.8026027312271,5.770982724761627,864.1662569806111,2.881911042288661,-0.3199243207315743,0.0030885953923542,-0.0230594787802898,0.0021732885642205,0.2968648419512845,0.0052615629581988,8.078107960273183,2.681494804293333,[H][O][C][=C][Branch1][C][F][C][Branch1][C][H][=C][Branch1][C][F][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][H][=O],"InChI=1S/C7H4F2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H",[H]Oc1c(F)c([H])c(F)c([H])c1C([H])=O
231652,[H]Oc1c(F)c([H])c(F)c([H])c1F,148.013599376,0.0,13.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.62784933342967,4.239138471955804e-07,-29.565853363088006,0.0,-3.0619959703416697,4.239138465073696e-07,-32.54163508894967,1.4867116685859737e-06,-32.58387635079767,1.969774556963755e-06,0.051,0.0269629375254255,1.4416666666666664,0.0520032050294338,-0.5753333333333334,0.1378707123842237,1.5576666666666668,0.0015275252316519,-4.790333333333334,0.1981220162761659,5.174666666666666,0.1802923551716304,0.0943333333333333,0.4500059258869079,-0.8336666666666668,0.6122698206945475,1.3883333333333334,0.4953476893388454,4.696000000000001,0.2756465127658977,0.0583697966666666,1.33211611105273e-06,0.04201815,1.957242958858718e-06,0.02443113,4.693612681082597e-07,3418.190333333333,1.3199758836181728,888.752,0.0,1481.254,0.0,5788.196333333333,1.319975883618557,25.608,0.0060000000000002,2.9810000000000003,0.0,4.968,0.0,33.556999999999995,0.0060000000000002,18.356,0.0070000000000008,29.678,0.0,40.87,0.0,88.904,0.0070000000000042,-0.4193378333333333,1.3771468089254158e-05,-0.2709625666666666,1.311538536732283e-05,0.1483752666666666,6.622939931286656e-06,-0.3451501999999999,1.3045688943105548e-05,2356.8275740000004,0.0084217193020588,73.95141699999999,0.0001636795650106,-604.5323170606069,6.094196842898484e-06,-602.1161686852621,0.0,-2.4161483753448465,6.094196869101949e-06,-0.0056831319141946,0.0227779929480898,1.2741746427391127,0.0460090591235637,-0.5031363637222881,0.122239723915378,1.3741966672841184,0.0016667501312346,0.0582562559548787,1.037613914750262e-06,0.0420037248095296,1.7030256179798074e-06,0.0244063490657666,3.978789381653351e-07,-51.5161410255029,9.62516071304289e-05,521.2149378842505,0.0046420560173698,-1866.0822067232225,0.0087709104106649,791.856463133024,0.0041960808672431,-0.3157403864025045,1.5870818405836494e-05,0.043372406547352,1.4598136832959265e-05,0.3591127929498566,3.843962703640693e-06,9.771961854075728,4.037498731373333,[H][O][C][=C][Branch1][C][F][C][Branch1][C][H][=C][Branch1][C][F][C][Branch1][C][H][=C][Ring1][#Branch2][F],"InChI=1S/C6H3F3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",[H]Oc1c(F)c([H])c(F)c([H])c1F
231683,[H]Oc1c(F)c([H])c([H])c(C([H])([H])N([H])[H])c1F,159.049570284,0.0,18.0,0.0,11.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.99133628631133,1.1961512653353207e-05,-30.919564987238,0.0,-4.071771299073333,1.1961512654563013e-05,-34.85058117760099,4.628948096565203e-06,-34.897359917129,1.7943650701060282e-05,1.092,0.0521152568831815,-1.8503333333333332,0.2423145338879475,1.315,0.4946463383064712,2.559333333333333,0.0372871738448132,-4.746,0.2425015463868218,3.0370000000000004,0.6075434140865984,1.401,1.3596951864296647,-2.9483333333333337,0.776660371934434,3.013,0.8851852913373564,3.345,1.5380351101324052,0.0648316333333332,0.0003110924046538,0.0276899366666666,6.787947652516861e-06,0.02040963,6.748866571505995e-06,4688.997333333333,8.300058152406418,888.752,0.0,1481.254,0.0,7059.0036666666665,8.300606262998894,32.74766666666667,0.0051316014394479,2.9810000000000003,0.0,4.968,0.0,40.696666666666665,0.0051316014394445,27.20266666666667,0.0280059517483941,30.167,0.0043588989435406,41.084,0.0,98.45433333333334,0.0321299444962677,-0.3779826666666666,0.0005052874561408,-0.2526161666666667,2.800595174827611e-06,0.1253664999999999,0.0005024970746182,-0.3152994,0.0002540517073353,3743.156058666667,0.071607196358714,93.90300033333334,0.0007935681025149,-599.970492616363,0.0001303226038741,-596.8321845181403,0.0,-3.1383080982227134,0.0001303226038668,1.3603317406828117,0.0431690418440465,-1.3260687414515504,0.2102281561457271,0.9308025331939386,0.4342610125889869,2.152077522700786,0.0227318419946432,0.0612930272492315,0.0002667635555228,0.0258932980119731,2.855150816196025e-05,0.0190903408729472,7.875568272775655e-06,-53.546312336110354,0.0001668087409439,619.2956504642267,0.1955815460928608,-2050.5835828616373,0.3892545387784971,884.8733896077501,0.193432959685187,-0.3111536402625052,0.0002463042277573,0.0531420360507616,0.0002593564107558,0.3642956763132668,1.4810705966726249e-05,9.91299536643083,3.4113979780999992,[H][O][C][=C][Branch1][C][F][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][=N][C][Branch1][C][H][Branch1][C][H][N][Branch1][C][H][H][=C][Ring1][#C][F],"InChI=1S/C7H7F2NO/c8-5-2-1-4(3-10)6(9)7(5)11/h1-2,11H,3,10H2",[H]Oc1c(F)c([H])c([H])c(C([H])([H])N([H])[H])c1F
231704,[H]Oc1c(F)c([H])c([H])c([H])c1C([H])=O,140.02735762,0.0,15.0,0.0,10.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.37609090704533,0.0029743269003216,-26.675042284225,0.0,-3.701048622820336,0.0029743269003217,-30.264840917462667,0.0030843329397993,-30.307176646739663,0.0024868985352259,1.6450000000000002,1.1050787302269462,-2.185666666666666,3.1918982335490163,-0.0193333333333333,0.130193445815576,3.864333333333333,0.5017213702179063,-3.06,2.2409111985975705,-5.000333333333333,5.602089996896991,-1.391333333333333,2.5214670993953767,0.3986666666666666,0.0884891707122025,0.313,0.2479274087308622,4.451333333333333,0.2814255378129948,0.0745586533333333,0.0031816920202988,0.04027534,0.0027779238643094,0.0261003833333333,0.000822242697525,3436.4,156.05507875106164,888.752,0.0,1481.254,0.0,5806.406666666667,156.0545014933356,25.784333333333336,0.540150287728641,2.9810000000000003,0.0,4.968,0.0,33.733333333333334,0.5401502877286403,18.984,1.1980062604176993,29.41433333333333,0.059467077726532,40.705,0.0,89.103,1.2577376514997132,-0.4088373666666666,0.0047355736276963,-0.3079400666666667,0.0068931428139371,0.1008972333333333,0.0021576744896608,-0.3583886999999999,0.0058143394362558,3057.0286643333334,6.932875326214776,86.28903566666666,0.1024653416201492,-519.4842590674501,0.0051727479831648,-516.6669904980545,0.0,-2.817268569395575,0.0051727479832305,1.5923223792010497,1.0150037986351088,-1.6707529991246233,3.07848545687128,-0.0278045609199678,0.112348782445134,3.5110402226481305,0.1426231266084774,0.0671562678657787,0.0069073352323181,0.0402761425434226,0.0027745599653736,0.0250631757399968,0.0002073430858694,-46.8756683291173,0.0020578972450414,500.0239518179158,3.316764184635966,-1700.8453551883547,6.574415818756591,728.2193780062611,3.2545261810534347,-0.3211709875252987,0.0044674825025594,-0.0113787390186261,0.0065556272637863,0.3097922485066726,0.0110230765793051,8.42988079101447,2.745554975126667,[H][O][C][=C][Branch1][C][F][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][H][=O],"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,10H",[H]Oc1c(F)c([H])c([H])c([H])c1C([H])=O
231785,[H]Oc1c(I)c([H])c(Cl)c2c([H])c([H])c([H])nc12,304.9104394600002,0.0,18.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.17366005757833,7.006286246591557e-07,-32.742667671970985,0.0,-4.430992385607342,7.006286267608349e-07,-37.04676845978667,4.813698187243862e-06,-37.09773081561033,6.13861466312331e-06,2.0246666666666666,0.002886751345948,1.5756666666666668,0.0110151410945721,-0.1753333333333333,0.0493389636426763,2.573,0.0009999999999998,-0.6156666666666667,0.0248260615751538,0.7639999999999999,0.040583247775406,-3.1363333333333334,0.0188767935130235,-0.4983333333333333,0.1657417670152376,1.5113333333333332,0.0318956632370817,3.7516666666666665,0.0335310801098523,0.0269766533333333,9.410809387787592e-07,0.0090077856666666,1.458156484516125e-06,0.0067529256666666,8.227164355516767e-07,5259.494333333333,1.152070021020743,888.752,0.0,1481.254,0.0,7629.500666666667,1.151545193787526,36.107,0.0034641016151383,2.9810000000000003,0.0,4.968,0.0,44.056,0.0034641016151383,30.979000000000003,0.0086602540378444,33.253,0.0,43.02700000000001,0.0,107.25933333333334,0.0080829037686543,-0.3846269333333333,9.045625093563227e-06,-0.2950388,6.3929648833824026e-06,0.0895881333333333,7.636971476536862e-06,-0.3398329,6.811020481535434e-06,8642.929113666667,0.01402463665652,150.663926,0.000190031576326,-1233.2715838196132,1.5538244548812267e-05,-1229.939533833592,0.0,-3.33204998602135,1.5538244417680542e-05,0.104007868224765,0.0010014879929435,0.7298687785318728,0.0009335681908239,-0.1406555821368985,0.0056580711639605,0.7505548838691887,0.0001808840324437,0.0257242558392103,8.053398116745412e-07,0.006023229709371,1.027956417036116e-06,0.0048804890680813,6.865874421381653e-07,-81.93578081161654,0.0001827887959927,999.7475735147106,0.0355782835422988,-3785.092115603124,0.0717953381924376,1634.019705276347,0.036414424674021,-0.2952828599640771,1.411569441189445e-05,-0.0032411556230045,1.1796050177859076e-05,0.2920417043410725,2.268102204550312e-05,7.946863633506661,2.4378185313866667,[H][O][C][=C][Branch1][C][I][C][Branch1][C][H][=C][Branch1][C][Cl][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][S][Ring1][=Branch2],"InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",[H]Oc1c(I)c([H])c(Cl)c2c([H])c([H])c([H])nc12
231810,[H]Oc1c(I)c([H])c(I)c([H])c1C([H])=O,373.8300753680001,0.0,15.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.760909197679666,0.0072510978174296,-29.221480082831004,0.0,-3.5394291148486725,0.0072510978174301,-32.65984036799634,0.0071347298534372,-32.711258885570004,0.0065164273970466,1.015,1.563179772131152,-1.2963333333333331,1.0014351368577663,-0.0999999999999999,0.1315940728148498,2.059333333333333,1.0871505568840654,-4.51,4.940675561094859,-6.81,3.2328737989596803,-8.097999999999999,5.704779312120671,0.662,0.6174560713119598,-0.4173333333333333,1.3470903211490064,12.607666666666669,0.7657077336251293,0.0188593033333333,0.0003623661753438,0.0066904233333333,2.716907161341521e-05,0.0049381303333333,1.0349323665502952e-05,4949.791333333334,156.52849377775712,888.752,0.0,1481.254,0.0,7319.797666666666,156.52907111886103,31.602666666666668,0.5285833267644126,2.9810000000000003,0.0,4.968,0.0,39.55166666666667,0.5285833267644126,30.374333333333336,1.2840367336386176,34.21566666666667,0.0167431578064975,43.629,0.0,108.21933333333334,1.3013571121461356,-0.4143087,0.0015384941501351,-0.3256655666666666,0.0081192175788885,0.0886431333333333,0.0096576857291658,-0.3699871666666667,0.0032903665591136,7958.988717666667,0.5630726127213934,146.97041466666667,0.0219689876264942,-1014.7090873589945,0.0087651899774328,-1012.0628842357722,0.0,-2.64620312322226,0.0087651899774657,-0.7815920481610966,1.5649106340387902,-1.257882846463514,1.067748388142289,-0.0093120976381613,0.1595978447402956,2.119076546017503,0.4106560892511381,0.0103978485938438,0.0001992467725447,0.0066339135343866,2.0407103882268527e-05,0.0040498238915757,3.769269577685271e-05,-70.21455922981885,0.0057599301384654,867.502894251178,2.0114543423744595,-3330.898345222165,4.128651742061885,1518.9100464731318,2.1141038554627207,-0.3116213742874283,0.0018167361403435,-0.0211732814305935,0.0081930756188732,0.2904480928568347,0.0100098111840712,7.903499233964472,2.412103758386667,[H][O][C][=C][Branch1][C][I][C][Branch1][C][H][=C][Branch1][C][I][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][H][=O],"InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H",[H]Oc1c(I)c([H])c(I)c([H])c1C([H])=O
231811,[H]Oc1c(I)c([H])c(I)c([H])c1I,471.73180871600016,0.0,13.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-29.87128472251467,3.919384098309788e-07,-27.046724260544,0.0,-2.824560461970671,3.919384116962798e-07,-29.789399481261665,3.9325841931801e-06,-29.84179551618833,2.763157275066154e-06,-0.4463333333333333,0.0207444771766688,1.7653333333333332,0.0040414518843273,-0.023,0.1023669868658836,1.824,0.002,-7.361666666666667,0.1467287747285222,-5.101666666666667,0.0768136272632228,-3.837666666666667,0.0715005827482078,-1.854666666666667,0.527463110874432,-0.5619999999999999,0.9185439564876576,11.199333333333334,0.1081865672499754,0.0070780333333333,1.3065092167042923e-06,0.0066643549999999,1.0826813935505e-06,0.003432484,1.3098473193452e-07,4834.985000000001,0.8171480893936285,888.752,0.0,1481.254,0.0,7204.991333333334,0.8167376159655858,29.661,0.0051961524227068,2.9810000000000003,0.0,4.968,0.0,37.61,0.0051961524227068,30.40033333333333,0.0055075705472867,35.55433333333334,0.0005773502691913,44.322,0.0,110.27633333333334,0.0055075705472931,-0.4128920666666666,3.301580429629913e-05,-0.2846945666666666,1.7819745602376592e-05,0.1281974999999999,1.9451478092906248e-05,-0.3487933333333333,2.4650828248413023e-05,9543.247292,0.0182186072738679,163.86299499999998,0.0002859003323007,-1198.6791767487246,7.832934686511322e-06,-1196.5420414348328,0.0,-2.13713531389188,7.832934676821106e-06,-0.3920170906054581,0.0182922153291358,1.5833215254937087,0.0015729996831523,-0.0200185774632922,0.0957881471039779,1.6331949078517356,0.0013534545525377,0.0070715460967909,1.6075491718991566e-06,0.0066266318847867,1.2172247501310582e-06,0.0034223616303554,1.968659701637111e-07,-75.69644975287663,0.000225571788272,948.4287557035736,0.0292321079496875,-3856.419993812141,0.0577029975544406,1785.017460470238,0.0286852127138767,-0.3078818633166703,4.53316555767028e-05,-0.0041042759099787,4.48858309413966e-05,0.3037775874066915,3.221779561452122e-05,8.266213441958445,3.4884334514999984,[H][O][C][=C][Branch1][C][I][C][Branch1][C][H][=C][Branch1][C][I][C][Branch1][C][H][=C][Ring1][#Branch2][I],"InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",[H]Oc1c(I)c([H])c(I)c([H])c1I
231812,[H]Oc1c(I)c([H])c(I)c2c([H])c([H])c([H])nc12,396.8460597800001,0.0,18.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.42997900859134,8.974632572086942e-07,-32.039772800399994,0.0,-4.390206208191337,8.974632546630533e-07,-36.30347739753534,1.506356760579376e-06,-36.356477874637335,2.409837560282263e-06,-1.847,0.003605551275464,-1.01,0.0052915026221291,-0.1616666666666666,0.0142243921955678,2.111,0.0,5.603000000000001,0.001732050807569,0.5893333333333334,0.0505601951473026,-13.347666666666669,0.0066583281184801,-0.1363333333333333,0.0489931968066315,-0.8370000000000001,0.0292061637330204,7.744333333333333,0.0057735026918969,0.0151250833333333,4.318475811364273e-06,0.0063988036666666,5.601538479141691e-07,0.00449652,4.226203970466856e-07,5489.1810000000005,0.3694915425285165,888.752,0.0,1481.254,0.0,7859.187000000001,0.3694915425285165,36.59766666666666,0.0015275252316545,2.9810000000000003,0.0,4.968,0.0,44.54666666666666,0.0015275252316514,33.169333333333334,0.0025166114784193,34.572,0.0,43.808,0.0,111.54866666666668,0.002516611478416,-0.3894141,1.0079186475120116e-05,-0.3003305333333333,3.410869879268051e-05,0.0890835333333332,2.762197193055112e-05,-0.3448723333333333,2.0971488581713844e-05,10463.108994,0.0511446357983484,168.757034,0.0006059999999976,-1070.9973840825226,1.0304592717372983e-05,-1067.7073131937857,0.0,-3.2900708887372425,1.030459274464565e-05,-0.3272880757743628,0.0009067160038219,0.7080384971479035,0.0009863303614099,0.0097163117747188,0.0112705266802432,0.7801385284187737,0.0004914479668484,0.0084765403055911,2.598073487598076e-06,0.005910386534877,6.928163494982474e-07,0.0034823068123118,4.962612105803949e-07,-76.73633903885563,0.0001013013693317,1075.0698732561857,0.0479095441667575,-3818.483741640545,0.0957151132755749,1749.1649319303272,0.0478946195228025,-0.2948383516047072,2.028389990921737e-05,-0.0044929420976368,4.151489299323523e-05,0.2903454095070703,5.767393464495936e-05,7.900705076260694,2.424087658946665,[H][O][C][=C][Branch1][C][I][C][Branch1][C][H][=C][Branch1][C][I][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][S][Ring1][=Branch2],"InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",[H]Oc1c(I)c([H])c(I)c2c([H])c([H])c([H])nc12
233323,[H]Oc1c(O[H])c([H])c2c(=O)n([H])c([H])nc2c1O[H],194.032756672,0.0,20.0,0.0,14.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-42.33717694395934,0.0013451965648074,-36.989343678598,0.0,-5.347833265361335,0.0013451965648038,-42.189126229821,0.0012909082136775,-42.238215377982,0.0011966850952412,0.6796666666666668,1.689326887648845,0.5546666666666666,0.2237282577890717,0.1763333333333333,0.040153870714208,1.651333333333333,0.1180691887552944,10.285333333333334,4.697907761262809,-18.87033333333333,6.490028993258299,-8.329333333333333,3.8265269283428975,-4.406666666666666,1.9040318624784964,-2.766666666666667,0.2650987237489711,-1.9563333333333333,0.8815993042949462,0.0398133166666666,6.27922704903526e-05,0.0199738466666666,5.9296152770056814e-05,0.0133009,1.9314543742993626e-05,5394.908666666667,29.212348507666302,888.752,0.0,1481.254,0.0,7764.915,29.21207337728716,39.55733333333333,0.1296392430297765,2.9810000000000003,0.0,4.968,0.0,47.50633333333334,0.12963924302978,30.238333333333333,0.1955411295184026,31.401666666666667,0.0028867513459498,41.677,0.0,103.317,0.1984263087395451,-0.3825741333333333,0.0004969836046926,-0.2646799666666666,0.0010703405314821,0.1178941999999999,0.0015673706772808,-0.3236270333333333,0.0002867226243834,5716.711875,2.1417737033896773,116.921475,0.0273785482266692,-718.1330432548388,0.0033014677699013,-714.3513036382205,0.0,-3.781739616618248,0.0033014677698029,0.9124935246112444,1.6402472909178527,0.728771402212017,0.1576383766273266,0.2336848469970175,0.0560975440802988,1.772365916001802,0.3660980095231954,0.0398033613225504,4.54626016410397e-05,0.0199644810932672,4.391268309780717e-05,0.0132956591541725,1.4416370154436693e-05,-65.27591782757649,0.0006306191934274,880.4759243060536,0.5329677092178717,-2727.368086202365,0.9807184104413412,1194.0453939854615,0.4451113964813827,-0.2897773893256356,0.0008996909491251,0.0257671827495985,0.0016679125380539,0.3155445720752342,0.0007687212163603,8.58640956856803,3.2080662338799986,[H][O][C][=C][Branch1][Ring1][O][H][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][S][O][H],"InChI=1S/C8H6N2O4/c11-4-1-3-5(7(13)6(4)12)9-2-10-8(3)14/h1-2,11-13H,(H,9,10,14)",[H]Oc1c(O[H])c([H])c2c(=O)n([H])c([H])nc2c1O[H]
233366,[H]Oc1c(O[H])c([H])c2c([H])c(O[H])c(=O)oc2c1[H],194.021523292,0.0,20.0,0.0,14.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-42.676239746020336,0.0060129206314626,-37.33859867778099,0.0,-5.337641068239338,0.0060129206314615,-42.52939919237534,0.0059376726479356,-42.57859412987201,0.0056862545964866,-5.076666666666667,0.3417913593602584,-3.4133333333333336,0.9443263913146416,-4.869666666666666,1.560302641583784,7.861999999999999,1.5597118323587849,-10.135666666666667,6.250710066331132,-1.7166666666666668,3.892563465549834,6.098666666666667,4.637665504683723,-6.375,6.027573392336256,0.672,2.751370385825943,4.036666666666666,1.6150499476280398,0.05990354,0.0008523598186212,0.0139038266666666,2.099193257738036e-05,0.0112843533333333,1.6184129056992076e-05,5408.712333333333,73.0274795288274,888.752,0.0,1481.254,0.0,7778.718666666667,73.02777337652651,39.81366666666667,0.3132320758372862,2.9810000000000003,0.0,4.968,0.0,47.76266666666667,0.3132320758372811,30.343666666666667,0.5150207115576348,31.519,0.013856406460552,41.677,0.0,103.53933333333332,0.529453806609542,-0.3843675,0.0007412323724716,-0.2845231333333333,0.0014630832523589,0.0998443666666666,0.0007219258295235,-0.3344453,0.0011021166725896,5694.558768666667,4.123963264647593,117.09257366666668,0.056827450112892,-721.9244381497114,0.0067747950910318,-718.0812492891554,0.0,-3.843188860555984,0.0067747950910326,-4.241234707412088,0.218649291513754,-3.183060275566172,0.8863804526122223,-4.408231255856897,1.4181498255327876,6.937757400443691,1.4051979132959644,0.0561932059182328,0.001769108953631,0.0137650635176038,2.6006769019819333e-07,0.0110566617240565,6.760356248632847e-05,-65.39251325641223,0.0024740778467567,859.348981430068,1.0810036799851672,-2690.641336576946,2.0091428775419864,1174.7705004077463,0.9237438279322946,-0.2798926085353497,0.0007971450618705,0.0062116021136861,0.0017282432112268,0.2861042106490359,0.0009311263618452,7.785296117655178,2.7169049991133325,[H][O][C][=C][Branch1][Ring1][O][H][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][Ring1][O][H][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][P][H],"InChI=1S/C9H6O5/c10-5-1-4-2-7(12)9(13)14-8(4)3-6(5)11/h1-3,10-12H",[H]Oc1c(O[H])c([H])c2c([H])c(O[H])c(=O)oc2c1[H]
233368,[H]Oc1c(O[H])c([H])c2c([H])c([H])c(=O)oc2c1[H],178.02660867199998,0.0,19.0,0.0,13.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.604810882060335,1.576776648439254e-06,-33.570991727404994,0.0,-5.03381915465534,1.5767766507677857e-06,-38.46293232644067,6.310292909999035e-07,-38.509715080964334,1.058365732197904e-05,-6.4173333333333344,0.0068068592855533,4.533666666666666,0.0343850742813409,0.9146666666666668,0.1868270144634692,7.912,0.0009999999999996,-12.820666666666668,0.0796638772175528,2.819333333333333,0.0947698967675567,7.184333333333332,0.0205020324195754,2.1766666666666667,0.4204335064351239,-0.2569999999999999,0.0433128156554154,5.635666666666666,0.0970841559335676,0.0700194599999999,8.667289080224746e-06,0.0171107833333333,1.0351972436837774e-06,0.0137505933333333,2.928025500799493e-07,4695.672666666666,2.8833394412270623,888.752,0.0,1481.254,0.0,7065.678666666667,2.883339441227078,35.453,0.0079999999999973,2.9810000000000003,0.0,4.968,0.0,43.402,0.0079999999999973,26.081,0.0225166604983953,30.961,0.0,41.42,0.0,98.46266666666668,0.0225462487641123,-0.3933683666666667,1.3042366860852592e-05,-0.2915135666666666,2.6437158193215425e-05,0.1018548,1.5681517783683416e-05,-0.342441,1.929533622405308e-05,5167.634059,0.0065515591273969,112.418171,9.263368717565672e-05,-646.7828518776078,9.37369752756831e-06,-643.1045698376506,0.0,-3.678282039957139,9.373697554636186e-06,-5.6464143769694966,0.0061717529079632,4.291018364455016,0.0304380987843031,0.8191594245778312,0.1711619115426799,7.140450169851113,0.0014667253952317,0.0654283187702004,6.852762423215666e-06,0.0170112151724591,1.053226330544234e-06,0.0135010403591982,3.224568590922137e-07,-59.32238885811696,0.0001607111687802,751.7535683677155,0.0049626876998301,-2372.5022616479496,0.0098488447397201,1033.2976644369635,0.0050198739071628,-0.2923261098072651,1.614347442659898e-05,-0.0029500064507306,3.944127627038954e-05,0.2893761033565344,2.331158892592632e-05,7.874328898876002,2.77161170472,[H][O][C][=C][Branch1][Ring1][O][H][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][C][H][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][S][H],"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",[H]Oc1c(O[H])c([H])c2c([H])c([H])c(=O)oc2c1[H]
234563,[H]Oc1c([H])c(-c2nsc(=O)o2)c([H])c(O[H])c1O[H],226.98884326,0.0,20.0,0.0,15.0,0.0,7.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-46.212598906974,0.0003604026912004,-40.904100574161,0.0,-5.308498332813,0.0003604026911992,-46.07435080333767,0.0003356974195714,-46.12762522685167,0.0003203951212868,-5.079666666666667,0.2088883274224132,1.3250000000000002,2.832596512036263,0.355,0.4678984932653662,5.742,0.6027545105596473,-10.903,0.8510070504995838,1.7303333333333335,11.455743726765771,2.799666666666667,0.8823153253419851,1.6529999999999998,2.6300587445910786,0.5383333333333334,1.583322561366866,8.103,0.1125299960010666,0.0427331666666666,3.5491251504186295e-05,0.009306228,4.536553317222739e-06,0.0076421273333333,2.049500020330285e-06,6385.9913333333325,6.5344981699699085,888.752,0.0,1481.254,0.0,8755.997333333333,6.534498169969692,44.047666666666665,0.0248461935381157,2.9810000000000003,0.0,4.968,0.0,51.99666666666667,0.0248461935381093,37.34,0.0334215499341375,32.641,0.0,42.145,0.0,112.12533333333332,0.0335608899365557,-0.3939101999999999,0.0001269681849913,-0.2955085999999999,0.0001624080970887,0.0984015999999999,0.0002887917761986,-0.3447094,2.001199640222205e-05,7226.270122999999,0.3093336668008586,132.6068283333333,0.0010160779169484,-1136.0087192061576,0.0001214317305787,-1132.275002238433,0.0,-3.733716967724528,0.000121431730448,-4.004370201388077,0.1915238167548867,1.2613999982636075,2.6328490329516883,0.3006399968552404,0.4166310973426045,4.708640882807486,0.6781969026343454,0.0417669550850942,0.0003783912306077,0.0086252494046666,1.0903645061574787e-05,0.0071854243160209,6.1795247815950185e-06,-85.04287830555614,0.0002111265891924,1060.4174974046416,0.0503119927226399,-3663.533716132932,0.0900902976889867,1552.1602400355785,0.0400880682089079,-0.2977708381246666,0.0004997033827824,0.0028246221173959,0.0001967563668985,0.3005954602420627,0.0006947797700701,8.179623306830864,2.67764529824,[H][O][C][=C][Branch1][C][H][C][Branch1][O][C][=N][S][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Ring1][S][O][H],"InChI=1S/C8H5NO5S/c10-4-1-3(2-5(11)6(4)12)7-9-15-8(13)14-7/h1-2,10-12H",[H]Oc1c([H])c(-c2nsc(=O)o2)c([H])c(O[H])c1O[H]
235004,[H]Oc1c([H])c(=O)oc2c([H])c([H])c(Br)c([H])c12,239.94220612,0.0,18.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.111279589534,0.002534776831104,-33.458241384327,0.0,-4.653038205207004,0.002534776831106,-37.982849616776335,0.0023368595381997,-38.03196669780633,0.002188704866715,1.8010000000000002,1.802265518729136,2.295666666666667,0.1106450782155868,0.1389999999999999,0.1381412320778992,3.2266666666666666,0.6830061005096025,-19.064,2.0482538905126018,-23.020666666666667,5.690360650550483,6.949666666666666,0.7336275167503833,-1.797,0.7582196251746588,-1.1336666666666668,0.1588846541782224,12.114,1.3355923779357235,0.0522639366666666,0.0001199634995877,0.0095061319999999,2.033268159878725e-05,0.008043223,1.7360909739987688e-05,4972.081999999999,50.59144232970635,888.752,0.0,1481.254,0.0,7342.088333333333,50.59173812326892,35.26733333333333,0.2090103665690607,2.9810000000000003,0.0,4.968,0.0,43.21633333333333,0.2090103665690607,28.685666666666663,0.305433025937494,32.369,0.0069282032302798,42.321000000000005,0.0,103.37566666666667,0.311500133761338,-0.4149647999999999,0.0025313154702644,-0.3070369,0.0022730700891085,0.1079278666666666,0.0002586408384871,-0.3610008333333334,0.002402210158028,6408.963715666668,0.1771978091132147,126.81067366666666,0.0035969576496396,-3144.94229157269,0.0029526882897108,-3141.4825691882493,0.0,-3.459722384440132,0.0029526882897766,2.8315367117016947,1.6007103154047169,2.8938396717370414,0.1269495225642791,0.1910111311845048,0.1432229281149267,4.201532417783824,0.8730296027240845,0.0522859489655417,0.0001087197890803,0.0083948027381349,8.196452092000833e-05,0.0072333910416303,5.887443002432935e-05,-121.52987280238376,0.0016347430085196,1004.1906103363668,0.2660639797625326,-6354.400996271477,0.8806885160037037,2326.807738286759,0.6132589547415169,-0.3178879181764166,0.0012171295409491,-0.013319477522021,0.0031541695604476,0.3045684406543955,0.0019370681554187,8.28773366602302,2.9368683510133327,[H][O][C][=C][Branch1][C][H][C][=Branch1][C][=O][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][S][Ring1][#Branch2],"InChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H",[H]Oc1c([H])c(=O)oc2c([H])c([H])c(Br)c([H])c12
235005,[H]Oc1c([H])c(=O)oc2c([H])c([H])c([H])c([H])c12,162.031694052,0.0,18.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.532284369329666,1.7796932820400463e-06,-29.80338477702899,0.0,-4.7288995923006745,1.779693281954549e-06,-34.395327211897005,2.7418016122210308e-06,-34.43984854119767,4.942769555111821e-06,-4.552666666666666,0.0348472858818784,5.527333333333334,0.0459383645043373,-0.9173333333333332,0.1716517792897391,7.221,0.0020000000000004,-2.2256666666666667,0.1455071590449534,11.831333333333331,0.0447921124008823,-3.7856666666666654,0.2399506893787417,-1.8946666666666667,0.3655151615642412,1.9103333333333328,0.3562672218059547,6.011333333333333,0.1272569578975284,0.05367099,2.1502557987367e-06,0.02951667,6.579513659838076e-07,0.0190437233333333,3.231614663506105e-07,4008.5826666666662,1.039394214594963,888.752,0.0,1481.254,0.0,6378.5886666666665,1.03939421459449,30.96033333333333,0.0025166114784248,2.9810000000000003,0.0,4.968,0.0,38.90933333333333,0.0025166114784263,22.203000000000003,0.0079372539331907,30.36,0.0,41.14,0.0,93.70300000000002,0.00793725393319,-0.4063589999999999,2.1315018179640155e-05,-0.2914743666666666,8.98127682082946e-06,0.1148846666666666,2.1169868524188275e-05,-0.3489166666666666,1.2461674579833394e-05,4675.610420666667,0.0163409543883214,107.85745833333334,0.0002221178365981,-571.6414335912681,7.296410782558451e-06,-568.1278903861457,0.0,-3.513543205122384,7.296410717253258e-06,-4.037372280336989,0.0312986275392442,4.999211352854364,0.0407234020884468,-0.825190092874745,0.1511170474244997,6.480000627041071,0.001956217504633,0.0533039984023838,2.6248005187463053e-06,0.0274863561202132,4.970651188664646e-07,0.0181351472235282,2.856821988064551e-07,-53.2479582511833,4.006891103576882e-05,657.5571084999275,0.0040556167746226,-2080.899498657845,0.007963906330656,904.9578398279476,0.0039449092312989,-0.3147705955463943,2.4017190792553408e-05,-0.0049578647135801,1.6894246999247164e-05,0.3098127308328141,2.309121139748205e-05,8.43043814378404,3.126172618533332,[H][O][C][=C][Branch1][C][H][C][=Branch1][C][=O][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][Ring1][#Branch2],"InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H",[H]Oc1c([H])c(=O)oc2c([H])c([H])c([H])c([H])c12
235128,[H]Oc1c([H])c(C#N)c([H])c([N+](=O)[O-])c1O[H],180.01710660800003,0.0,17.0,0.0,13.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-39.00582199529034,0.0036339102207759,-34.409081779361,0.0,-4.59674021592934,0.0036339102207737,-38.88803775938167,0.0036342231075759,-38.936769795731,0.0035167514391262,-0.6836666666666668,1.4245021352505352,-3.991666666666667,0.6070925245243376,0.4013333333333333,0.1294964606980952,4.262,0.1701646261712461,-16.403333333333332,3.004301138922883,-2.1686666666666667,5.540807913412387,2.689,3.465093216639344,1.4880000000000002,0.387160173571611,1.1233333333333333,0.463774011058547,13.714666666666666,0.46643148835958,0.0367713033333333,3.208314874405649e-05,0.0231121433333333,1.9347414125232668e-05,0.0141919966666666,8.891711496294344e-06,5061.263333333333,33.30893129977806,888.752,0.0,1481.254,0.0,7431.269666666666,33.30923933885885,34.99333333333333,0.1033505362024442,2.9810000000000003,0.0,4.968,0.0,42.94233333333333,0.1033505362024493,29.840666666666664,0.2462850651853137,31.271,0.0017320508075684,41.453,0.0,102.56533333333334,0.2477606371749386,-0.4243238999999999,0.001542843216273,-0.3445837999999999,0.002427874096818,0.0797400999999999,0.0008850707146889,-0.3844538333333333,0.0019853253545283,4594.574451666666,3.098504838973473,104.133843,0.0484445039091102,-678.7068197914315,0.0041891024280353,-675.5482186356004,0.0,-3.1586011558312066,0.0041891024279529,-1.640829733742902,1.2750911340991191,-3.2555526716615844,0.5798765403901504,0.3767366391299506,0.1185687487536232,3.836894979429888,0.2069830628663168,0.0361689480065085,4.568978138743507e-05,0.0229734234866971,0.0001045289548664,0.0140495706374701,4.456624328634249e-05,-60.94658026986955,0.0005605710057486,749.9667186916375,0.3865587050934934,-2411.8531770672525,0.6413711313706426,1044.1344161681936,0.2511261845841334,-0.3311856500800972,0.0021693045838661,-0.0521318771365529,0.0026882587853082,0.2790537729435443,0.0005209963675926,7.593443837075961,2.169839757139999,[H][O][C][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Branch1][C][H][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N][O][H],"InChI=1S/C7H4N2O4/c8-3-4-1-5(9(12)13)7(11)6(10)2-4/h1-2,10-11H",[H]Oc1c([H])c(C#N)c([H])c([N+](=O)[O-])c1O[H]
235226,[H]Oc1c([H])c(C(=O)N([H])O[H])c([H])c(O[H])c1O[H],185.032422324,0.0,20.0,0.0,13.0,0.0,6.0,0.0,5.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,-41.770279863870336,0.0028571370436419,-36.751312860266,0.0,-5.018967003604338,0.0028571370436429,-41.619646359576,0.0027970017557677,-41.670945226519,0.0027163670217512,-2.8753333333333333,1.830414525000644,-2.262,2.49786068466598,-1.1683333333333332,1.3328617082553362,4.270333333333333,2.476255304554305,-7.510333333333333,4.4573707870597135,6.853999999999999,8.934162355811539,4.868333333333333,3.394662918955774,0.7239999999999999,3.4846392926671768,1.5119999999999998,2.0001729925183973,2.642,1.2987205242083455,0.0515181566666666,0.0001569377374417,0.01560012,3.222230438686814e-05,0.0121277633333333,2.623189343779668e-05,6031.991333333334,27.349805197356424,888.752,0.0,1481.254,0.0,8401.997333333333,27.349805197356456,41.556666666666665,0.0903567005447501,2.9810000000000003,0.0,4.968,0.0,49.50566666666666,0.09035670054475,34.94966666666667,0.1668961753106787,31.48266666666667,0.002886751345948,41.535,0.0,107.96733333333331,0.1697773051186006,-0.3879679666666666,0.0023000930944927,-0.2663437666666666,0.0009003663550651,0.1216241666666666,0.0031910453856586,-0.3271558666666666,0.0007104486211777,5016.862870333333,2.716339696721302,108.595474,0.038919567302324,-701.0417040345704,0.003039264532322,-697.5099596828271,0.0,-3.531744351743328,0.0030392645323389,-2.810297724694731,1.666536715976448,-2.0425344048075043,2.308919202009097,-1.052916390120156,1.1829310405948112,4.011149011313833,2.2674508371089943,0.0511312256522306,0.0001746052648543,0.015601396706259,3.2075009223544285e-05,0.0121093171182427,8.439550170382147e-06,-62.92237017448298,0.0002951101803627,788.3904283842807,0.1894248326293355,-2522.8203139869843,0.3192761602541232,1096.3202660857496,0.1270851127459324,-0.2995425056324918,0.0035177155699393,0.0261295325580321,0.0013592655385147,0.325672038190524,0.0048700967821499,8.861992100017627,3.3095638488333328,[H][O][C][=C][Branch1][C][H][C][Branch1][O][C][=Branch1][C][=O][N][Branch1][C][H][O][H][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Ring1][S][O][H],"InChI=1S/C7H7NO5/c9-4-1-3(7(12)8-13)2-5(10)6(4)11/h1-2,9-11,13H,(H,8,12)",[H]Oc1c([H])c(C(=O)N([H])O[H])c([H])c(O[H])c1O[H]
236196,[H]Oc1c([H])c(C([H])([H])O[H])nn1[H],114.042927432,0.0,14.0,0.0,8.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-25.580787332904663,0.0009105701108647,-22.280944292386,0.0,-3.299843040518672,0.0009105701108634,-25.46793802352367,0.0010781101932364,-25.508664517784663,0.0009891306365517,3.019333333333333,0.506164334315777,-0.2186666666666667,0.4347692874770863,-0.8950000000000001,1.1732506126143725,3.2883333333333336,0.74974951372664,-4.913333333333333,2.0671115918917717,-3.63,1.20963672232617,1.946,2.0074580942076974,-1.2713333333333334,2.6863887159778894,1.7653333333333334,1.5752791287049206,2.967,4.030756256585109,0.1997380333333333,0.0298547569049445,0.0421276666666666,0.0009784206703833,0.0361594233333333,0.00071809344255,3054.230333333333,2.9987099448487644,888.752,0.0,1481.254,0.0,5424.237,2.9985328078914484,22.089,0.0547448627726825,2.9810000000000003,0.0,4.968,0.0,30.038,0.0547448627726825,17.552000000000003,0.0933113069247252,28.07133333333333,0.1008083991209735,40.093,0.0,85.71600000000001,0.1900763004690553,-0.3896315999999999,0.0007024813805361,-0.2107804333333333,0.0006233850522216,0.1788511333333333,0.0001579772557469,-0.3002060333333332,0.0006594214610804,2159.9975473333334,2.823797318620903,70.71254833333333,0.048684706739726,-415.5146583232152,0.0005298729521971,-413.205546719364,0.0,-2.3091116038512687,0.0005298729522461,3.0748863780394444,0.5498288770968071,-0.3572777695249527,0.4148237050352667,-0.9178817924255456,1.180156944559061,3.3574008862571403,0.7723799509002903,0.1838904809345686,0.0389649411235562,0.0411354658678688,0.0004975434036651,0.035520851992421,0.0004884357268916,-38.110763718284616,0.0014974210147249,368.5144223085949,0.7172989134361905,-1296.2108639564792,1.3493089381011578,550.2980137489708,0.6328969092261475,-0.3081171300849271,0.0024474905108254,0.1020536721549308,0.0002325706177388,0.410170802239858,0.0025541215729756,11.161321768069673,4.866789729586666,[H][O][C][=C][Branch1][C][H][C][Branch1][#Branch2][C][Branch1][C][H][Branch1][C][H][O][H][=N][N][Ring1][O][H],"InChI=1S/C4H6N2O2/c7-2-3-1-4(8)6-5-3/h1,7H,2H2,(H2,5,6,8)",[H]Oc1c([H])c(C([H])([H])O[H])nn1[H]
236268,[H]Oc1c([H])c(C([H])([H])[H])c(C#N)c(=O)n1[H],150.042927432,0.0,17.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.003490680538,0.001020317333154,-27.660833406480997,0.0,-4.342657274057005,0.0010203173331562,-31.872596527145003,0.0009060786903278,-31.91967305246,0.0008962399727063,5.591333333333334,0.4993919636251003,-6.146333333333334,1.425284649932544,0.2413333333333333,0.4498936911464011,8.389333333333333,0.7603067363461492,6.592,5.53090688766318,13.248,5.684510269143684,-13.666,4.74507650096392,-0.7683333333333334,0.9661316335434492,0.7623333333333334,1.8812879453537497,7.073666666666667,0.8071433164769029,0.0615883999999999,0.0001886819596569,0.0318057933333333,8.290056292532947e-06,0.0210557766666666,2.2296702297274644e-05,4732.379,12.672412043490544,888.752,0.0,1481.254,0.0,7102.385666666666,12.67298876876817,31.97866666666667,0.1160014367727143,2.9810000000000003,0.0,4.968,0.0,39.92766666666667,0.1160014367727143,28.120666666666665,0.0223681320930756,30.049666666666667,0.0041633319989313,40.911,0.0,99.08066666666666,0.0266895734947744,-0.3945435666666666,0.0001154684516798,-0.2862488,0.0003554114235642,0.1082947666666666,0.0003583156755339,-0.3403962,0.0001942245350104,3915.846031,3.906054018898948,96.65152633333332,0.0540773301609225,-529.7425342200941,0.0032776666165007,-526.5998452312491,0.0,-3.1426889888449523,0.0032776666164188,5.949070262018879,0.4681394171397872,-5.857998000857744,1.2881680088860137,0.2357537868034599,0.4391342955962597,8.420082237498102,0.6078067504922166,0.0537196113579742,0.0013047971906279,0.0315654281915089,8.728459149794132e-06,0.0199591823995924,0.0001796854714707,-49.31380507724514,0.00056574449058,568.4496777001732,0.1670643881058817,-1846.0927463358569,0.3557962999145277,797.2230372223207,0.1850202990633301,-0.3040403619554707,0.0006235676080284,0.0025954483075427,0.001056554622228,0.3066358102630135,0.0006302978999313,8.343989687390968,2.946852213673333,[H][O][C][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][=C][H],"InChI=1S/C7H6N2O2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)",[H]Oc1c([H])c(C([H])([H])[H])c(C#N)c(=O)n1[H]
236784,[H]Oc1c([H])c(C([H])([H])[H])c([H])c(O[H])c1O[H],140.047344116,0.0,18.0,0.0,10.0,0.0,3.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.26919038476533,0.0045989250138821,-27.003757562171,0.0,-4.265432822594341,0.0045989250138821,-31.122317369919333,0.0043284351453576,-31.16847217074333,0.0043633947489444,-0.1693333333333333,1.2158430545647465,-0.3243333333333334,3.1403836283698423,-0.1616666666666666,0.3557616243123102,2.7236666666666665,0.7584881893169683,5.873666666666666,6.078536775683217,0.6823333333333332,1.5336871693188718,-2.92,6.389695376150573,0.301,0.9839009096448684,-0.7856666666666666,0.7572980478869157,-2.953333333333333,0.311463213451177,0.0609727566666666,8.711638728352167e-05,0.0428980466666666,0.000128879266111,0.02531314,6.2464950172085965e-06,4487.056333333333,97.53023345267466,888.752,0.0,1481.254,0.0,6857.062999999999,97.5305260879901,31.753000000000004,0.2468299009439521,2.9810000000000003,0.0,4.968,0.0,39.702,0.2468299009439538,26.856333333333332,0.0885230666737967,29.579000000000004,0.0017320508075684,40.705,0.0,97.141,0.0870689382041643,-0.3698395333333333,0.0054132739634469,-0.2117571666666666,0.0033073661489671,0.1580824333333333,0.0021092119910842,-0.2907983666666666,0.0043598668377983,3589.674348666667,5.590850610628193,92.77299266666668,0.0776337016786734,-496.70948624378144,0.0033649569376247,-493.5366768768808,0.0,-3.172809366900613,0.0033649569376779,-0.3905374414386115,1.1373294370727804,-0.2866384829418404,2.8966776859325387,-0.1261947994292187,0.3207865909914441,2.562143459409252,0.5623207291116595,0.0608568890352914,0.0001777354268388,0.0392929359059441,0.0004578242762955,0.0239955917786361,0.0002203114196923,-46.1976609964368,0.0026085523507979,523.6238554342525,0.2155924157257076,-1714.963388722753,0.4959354413273298,740.836204064531,0.2795044447427968,-0.2850803444211683,0.0063181515755179,0.0790145161403369,0.0034701011457643,0.3640948605615051,0.0030114960381752,9.907530888683342,4.301644326406666,[H][O][C][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Ring1][=C][O][H],"InChI=1S/C7H8O3/c1-4-2-5(8)7(10)6(9)3-4/h2-3,8-10H,1H3",[H]Oc1c([H])c(C([H])([H])[H])c([H])c(O[H])c1O[H]
236872,[H]Oc1c([H])c(C([H])([H])[H])c([H])n([H])c1=O,125.047678464,0.0,16.0,0.0,9.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.479934446249,0.0063382829215982,-23.655195637773,0.0,-3.824738808476001,0.0063382829215997,-27.349194718395,0.00629245034083,-27.391138357359,0.0060139228496084,4.491666666666666,1.110558568168889,0.9123333333333332,1.5589471874740766,0.2379999999999999,0.271,4.797000000000001,0.9049966850768024,-12.098,7.131723143813141,2.081,2.290505621036543,9.311666666666667,6.687531482791939,0.163,0.0828673639015988,0.694,0.2375457850604805,2.786666666666666,0.4537469926438449,0.1043656333333333,0.0028806149592289,0.04601051,0.0002463842671519,0.03211764,0.0001571168495101,3413.866,72.6992258762087,888.752,0.0,1481.254,0.0,5783.872666666666,72.69865122086803,25.471000000000004,0.2962887105510398,2.9810000000000003,0.0,4.968,0.0,33.419999999999995,0.2962887105510474,19.171000000000003,0.5676292804286975,28.73933333333333,0.0274286954362272,40.368,0.0,88.27766666666666,0.5943915656647036,-0.3707003,0.0017709456823968,-0.2541224333333333,0.0010267432022338,0.1165778666666666,0.0007441536422899,-0.3124113333333332,0.0013988540178779,2927.392339,3.410937559908843,83.714696,0.0655913844037369,-437.6036102326052,0.0079554964896326,-434.7818218243508,0.0,-2.821788408254387,0.0079554964896082,3.865476475915675,0.936008232614616,0.9449709028619524,1.4674879469060726,0.2366947867202222,0.2624507509126563,4.199270342550792,0.6957440553193276,0.104238227953847,0.0031433385704349,0.0395892132215036,0.0004855755874491,0.028844113708103,0.0004994730581644,-40.99521000741081,0.0023777680775412,435.8328700817294,1.0736226466783785,-1458.463276062001,2.052523231552538,626.0290924147066,0.973236237936148,-0.2771308570597702,0.0025266025660239,0.0373803375234214,0.001315762531533,0.3145111945831916,0.0012108427079351,8.55828992028106,3.1722469610133333,[H][O][C][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][=N][=O],"InChI=1S/C6H7NO2/c1-4-2-5(8)6(9)7-3-4/h2-3,8H,1H3,(H,7,9)",[H]Oc1c([H])c(C([H])([H])[H])c([H])n([H])c1=O
237089,[H]Oc1c([H])c(C([H])=O)c([H])c(C#N)c1O[H],163.02694302,0.0,17.0,0.0,12.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.738590661255,2.0698352415247224e-06,-30.22242980300699,0.0,-4.516160858248006,2.069835240425e-06,-34.61469845477533,6.634250505945789e-06,-34.662717771343004,1.8295209220582656e-06,-0.8413333333333334,0.0185831464863551,-4.099,0.0103923048454136,0.3303333333333332,0.087237224470597,4.198666666666667,0.0057735026918962,-5.370666666666668,0.2442730712406368,22.52733333333333,0.0165630109984069,-3.839,0.1931942028115751,-2.5996666666666663,0.1827165382042177,2.045333333333333,0.2376222492388568,9.209666666666664,0.0510816340119748,0.04587791,2.3790453967923597e-05,0.0246359933333333,6.156316539405442e-06,0.0160287766666666,3.6501141534660573e-07,4960.993333333333,1.277025580532394,888.752,0.0,1481.254,0.0,7330.999333333333,1.277025580532394,34.053333333333335,0.0025166114784193,2.9810000000000003,0.0,4.968,0.0,42.00233333333333,0.0025166114784212,29.040000000000003,0.0170587221092299,30.867,0.0,41.158,0.0,101.065,0.0170587221092247,-0.4139532999999999,1.4150265015239502e-05,-0.3057991666666667,2.89192554076672e-05,0.1081541333333332,1.7599526508829477e-05,-0.3598762333333333,2.0958610004779235e-05,4382.023269,0.0196433520306345,103.294158,0.0002826446532316,-587.6284892122177,1.016791113649709e-05,-584.3497147851208,0.0,-3.2787744270969674,1.0167911079719022e-05,-0.4310405043631807,0.0196212182364244,-4.347751701493631,0.0101239870459923,0.3664232240057636,0.0830975671277104,4.384965213442096,0.004789398207528,0.0458006585066996,2.4045178535377564e-05,0.0243922340538262,6.410144842091174e-06,0.0159159245798073,2.788117314839088e-07,-54.040529387157896,0.0001534811045273,628.0256866203657,0.0068312911073856,-2044.2618592269848,0.0132057775944208,882.6565252700328,0.0064955672690567,-0.3287506825796674,2.009476234216715e-06,-0.0154057746918745,2.696190253353596e-05,0.3133449078877927,2.8470553771094085e-05,8.526553626497883,2.9430253837866656,[H][O][C][=C][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][=N][O][H],"InChI=1S/C8H5NO3/c9-3-6-1-5(4-10)2-7(11)8(6)12/h1-2,4,11-12H",[H]Oc1c([H])c(C([H])=O)c([H])c(C#N)c1O[H]
237090,[H]Oc1c([H])c(C([H])=O)c([H])c(C(F)(F)F)c1O[H],206.01907868,0.0,19.0,0.0,14.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.068012556288,0.0009544600797342,-41.474625534442,0.0,-4.593387021846003,0.0009544600797351,-45.93733799426101,0.0009230740524416,-45.989859411913,0.0008886163789295,1.0486666666666666,3.3161876203455884,3.7623333333333338,2.7013023402302325,-0.5803333333333333,0.6395751193826518,4.881666666666667,2.520257394262208,-14.701666666666668,7.5980603007171075,1.7006666666666668,7.763594936196332,9.767333333333331,7.547892840610108,2.4713333333333334,1.9565879314084849,-0.6270000000000001,0.5363571571257346,4.935,0.874747963701545,0.0319776966666666,0.0029301960114015,0.0177437933333333,0.0015010163610478,0.0120703,0.0002262991853719,6194.166666666667,17.650798631602065,888.752,0.0,1481.254,0.0,8564.173,17.651279387058786,41.35266666666666,0.0937674428217673,2.9810000000000003,0.0,4.968,0.0,49.30166666666667,0.0937674428217637,36.84666666666666,0.1159410769888432,31.839,0.0072111025509284,41.855,0.0,110.54066666666668,0.1140277743943647,-0.4174800999999999,0.000754354001779,-0.3099707,0.0004379226073177,0.1075093666666666,0.0003284328292563,-0.3637253999999999,0.0005945349358953,4861.270448,4.354351863780667,105.735106,0.0543911739071715,-832.1931847432912,0.0015217344527164,-828.6707120948537,0.0,-3.5224726484375046,0.0015217344527801,0.2162664551956011,3.076857573505608,3.052388832177796,2.5202053859608444,-0.3916304200791574,0.6022850813339917,4.23658739731261,1.879909730340072,0.0316625942432621,0.0032916559014091,0.0168286207684705,0.0010586661749231,0.0116019887413774,0.0001018522328204,-71.57997737689475,0.0012059369434477,923.3697049987862,1.0763033701889866,-2977.800383376902,2.372574446636466,1293.8276530436085,1.3258651793154903,-0.3210463002135471,0.0010402583460565,-0.0069019199065345,0.0006694949963171,0.3141443803070124,0.0004224984472833,8.54830839028624,2.925480380113333,[H][O][C][=C][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][O][H],"InChI=1S/C8H5F3O3/c9-8(10,11)5-1-4(3-12)2-6(13)7(5)14/h1-3,13-14H",[H]Oc1c([H])c(C([H])=O)c([H])c(C(F)(F)F)c1O[H]
237091,[H]Oc1c([H])c(C([H])=O)c([H])c(C([H])=O)c1O[H],166.026608672,0.0,18.0,0.0,12.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.405577411813,0.0036382769756584,-31.777695356039988,0.0,-4.62788205577301,0.0036382769756584,-36.27199317550167,0.00357319986402,-36.32102853740133,0.003464481838551,-2.643,2.724515920305844,3.535,1.584993375380478,0.499,0.2384848003542365,5.134333333333333,0.2621189297500914,-2.083333333333333,11.320982039263791,-4.668666666666667,10.865021736440903,-5.268333333333333,10.359587314817771,-0.4756666666666667,1.6340001019991808,-1.6993333333333334,1.8304538599301905,7.351666666666667,0.9747350067240496,0.03857679,0.001444259439886,0.0271271399999999,0.0011594720400682,0.01591076,0.0001392310019356,5213.821333333333,25.525181396678114,888.752,0.0,1481.254,0.0,7583.827999999999,25.52550118998724,35.154333333333334,0.0463069469230417,2.9810000000000003,0.0,4.968,0.0,43.10333333333333,0.0463069469230431,31.039666666666665,0.2421163632085488,30.951666666666668,0.0127017059221706,41.212,0.0,103.20366666666666,0.2291600605108451,-0.4081251999999999,0.0007480122525734,-0.3112611999999999,0.0022359325101621,0.0968639999999999,0.001487922027527,-0.3596931999999999,0.0014919719400847,4460.241773666667,4.862591063178954,103.959268,0.0696799291977211,-608.6899626002133,0.0045448003417103,-605.3064703336889,0.0,-3.3834922665243616,0.0045448003417021,-2.5504548776772364,2.5132182246731305,3.111549130092621,1.5000493706063012,0.4427416515793865,0.2134294522668358,4.701510607589063,0.1718442999002783,0.0384639863846221,0.001665806999642,0.0270964270963492,0.0011922172707711,0.0158778541154707,0.0001088076607954,-55.51677462995404,0.0014209755463654,655.3838564086808,0.2004779239644087,-2129.3266481183896,0.5220552389909703,920.778468358256,0.3247517293494961,-0.3181270959320162,0.0030630384049996,-0.0176403850579009,0.0031996121777275,0.3004867108741153,0.0001365738816417,8.176664084279903,2.635805049599999,[H][O][C][=C][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Ring1][=C][O][H],"InChI=1S/C8H6O4/c9-3-5-1-6(4-10)8(12)7(11)2-5/h1-4,11-12H",[H]Oc1c([H])c(C([H])=O)c([H])c(C([H])=O)c1O[H]
237092,[H]Oc1c([H])c(C([H])=O)c([H])c(O[H])c1O[H],154.026608672,0.0,17.0,0.0,11.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-34.28823587141367,0.0074122849198157,-29.984398984675,0.0,-4.303836886738673,0.0074122849198165,-34.160035157325666,0.0070990438528744,-34.206122310061666,0.0067305049025608,2.862666666666667,0.509651187905349,0.3866666666666667,2.466508936398434,0.1806666666666666,0.1096235984326976,3.5496666666666665,0.1530010893207409,-7.914333333333334,4.524753289775402,-8.775333333333334,7.149822538590266,5.281,5.197483621907817,-0.872,0.3118477192477123,0.0016666666666666,0.6126012841427394,2.633666666666667,0.7297700551086855,0.05981864,0.0001934623477579,0.0285250266666666,3.769667668818207e-05,0.0193225166666666,1.4564533405960213e-05,4572.453666666667,110.77700629793748,888.752,0.0,1481.254,0.0,6942.459666666667,110.7770062979373,32.65266666666667,0.3078803880297273,2.9810000000000003,0.0,4.968,0.0,40.60166666666667,0.3078803880297199,25.738,0.8026225763084418,30.272,0.0045825756949576,40.989,0.0,96.99866666666668,0.8067926210206335,-0.3939024,0.0041890639873365,-0.2897387666666667,0.0014072688667533,0.1041636333333333,0.0029996295260137,-0.3418205666666666,0.0027413822249612,3748.804446,5.009070011364615,94.89893433333332,0.0710540786467181,-570.6324085537711,0.0069766365103642,-567.5083708297271,0.0,-3.1240377240439634,0.0069766365104214,2.5362961958548293,0.5087995311626334,0.288726321953043,2.24874846551411,0.1572116734224942,0.0976260668052762,3.1755620058969374,0.1014967072064047,0.0594620158223065,0.0005969899490409,0.0285265995602479,2.424636801254317e-05,0.0192856472617335,6.167923252568985e-05,-51.79761049710703,0.003450503457776,588.7121372603195,0.4765495360796574,-1946.2573507681293,0.9444561847431896,838.7182541196815,0.4662958225396227,-0.3036046449528901,0.0054356524849156,0.0056788890834819,0.0011222448781247,0.3092835340363721,0.0046104085917008,8.416037958077338,2.834438292086667,[H][O][C][=C][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Ring1][=N][O][H],"InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H",[H]Oc1c([H])c(C([H])=O)c([H])c(O[H])c1O[H]
237095,[H]Oc1c([H])c(C([H])=O)c([H])c([H])c1OC([H])(F)F,188.028500492,0.0,19.0,0.0,13.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.838728147474,0.0043681653138943,-37.24876833414,0.0,-4.589959813333998,0.004368165313893,-41.70049741428634,0.004204555460279,-41.75125036109367,0.0041088767619212,2.5116666666666667,2.32934804898996,-1.7853333333333332,0.0369097999633341,2.363666666666667,1.03627039585879,4.396666666666667,0.3521850839165868,-8.161333333333333,13.89689063543832,0.913,1.803873332581864,4.432666666666667,7.417284566020999,-2.375,0.4985218149690141,-0.3379999999999999,4.299860346569409,3.729,6.481515177796006,0.0586637433333333,0.0151024139681255,0.01465747,0.0013081862454558,0.0122931866666666,0.000446468767142,5582.939333333333,41.46088133811637,888.752,0.0,1481.254,0.0,7952.945666666666,41.46059423516861,37.22966666666667,0.11300589955101,2.9810000000000003,0.0,4.968,0.0,45.178666666666665,0.11300589955101,33.81,0.3152332469775353,31.426,0.1143153532995458,41.583,0.0,106.81833333333331,0.2014952439471825,-0.4096318666666667,0.0031831055045871,-0.3025115,0.0029801770903757,0.1071204333333333,0.0002030731477407,-0.3560717,0.0030816682300338,4687.9426613333335,4.650509307569188,104.897208,0.0610596638624868,-733.0358395836779,0.0038859002753413,-729.5587335235167,0.0,-3.477106060161305,0.0038859002753414,2.4858542670284067,1.987482018635566,-1.4428135576956922,0.3534961314658985,1.9791836557647808,0.9859173224729784,3.9364639371883583,0.2664212389564052,0.0534388097549496,0.0113852644641164,0.0143245551784101,0.0013892654443032,0.012020209224839,0.0005429804052583,-64.35219019348123,0.0009510934194889,791.5550841411456,0.8477087973362315,-2576.1702351195863,1.5695731045528998,1115.941110811658,0.7188900647672956,-0.3211048669605774,0.00319729906287,-0.0040925207763041,0.0028063033627922,0.3170123461842731,0.0003910667033789,8.626349756958732,2.914896959606666,[H][O][C][=C][Branch1][C][H][C][Branch1][=Branch1][C][Branch1][C][H][=O][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][N][O][C][Branch1][C][H][Branch1][C][F][F],"InChI=1S/C8H6F2O3/c9-8(10)13-7-2-1-5(4-11)3-6(7)12/h1-4,8,12H",[H]Oc1c([H])c(C([H])=O)c([H])c([H])c1OC([H])(F)F
237379,[H]Oc1c([H])c(Cl)c([H])c([N+](=O)[O-])c1O[H],188.982885288,0.0,16.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.533422625045,0.0071510901236503,-34.492486381678,0.0,-4.040936243367002,0.0071510901236492,-38.424041276134,0.0073730577812357,-38.47203520284034,0.006865069365937,-5.893,2.818913797901596,-0.1153333333333333,0.5963173092685917,0.0649999999999999,0.0650922422412993,5.9366666666666665,2.751074759677268,-6.356333333333333,4.525091859104446,6.995,2.778224073036587,0.2593333333333334,2.775875417473438,-1.1673333333333331,0.4964890062562647,2.6163333333333334,1.6369683360814695,6.097333333333334,1.8137371180337392,0.03649404,0.0002918940432759,0.02196608,2.205654551374702e-05,0.0137452166666666,4.355758640390403e-06,4817.797666666666,158.16035248232524,888.752,0.0,1481.254,0.0,7187.804,158.16063021814236,33.184666666666665,0.5011410313807239,2.9810000000000003,0.0,4.968,0.0,41.13366666666666,0.5011410313807239,28.045333333333332,1.062967700983117,31.361,0.0069282032302742,41.605,0.0,101.01166666666666,1.0701576207892538,-0.4116835333333333,0.0007536016343753,-0.3265672333333333,0.0120213564585421,0.0851162999999999,0.0112679535866101,-0.3691254,0.0063873769193621,4550.528877333333,1.279781212366346,103.58838433333334,0.0312629497222139,-1046.0170972314245,0.0105936899025403,-1043.2163520230354,0.0,-2.8007452083890407,0.0105936899026061,-4.926685650138431,2.7295583569939463,-0.3340607954633702,0.4629669955195043,0.114641290976162,0.0554305383394318,4.996009255746602,2.612124267030808,0.0344021455878743,0.000908092042138,0.0219224222257038,0.0002045024202809,0.013418657366194,3.1774189592043546e-05,-73.11106611303876,0.0002595440593737,781.6311001154727,1.1647558477645132,-2986.986189471378,1.9818212416397516,1232.4566215238704,0.8066797823354132,-0.3162045565011924,0.0002491040216597,-0.0282981136117117,0.0141070990208982,0.2879064428894806,0.0138587212825462,7.834337380042814,2.31613368582,[H][O][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O][H],"InChI=1S/C6H4ClNO4/c7-3-1-4(8(11)12)6(10)5(9)2-3/h1-2,9-10H",[H]Oc1c([H])c(Cl)c([H])c([N+](=O)[O-])c1O[H]
237404,[H]Oc1c([H])c(Cl)c([H])n([H])c1=O,144.993056048,0.0,13.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-28.34956452907833,1.5283185401611696e-06,-25.163976109561,0.0,-3.185588419517335,1.5283185405025247e-06,-28.256296192081,5.286358299858469e-06,-28.297949500596,7.08079814073002e-06,-2.2576666666666667,0.0150443787951958,-2.4483333333333333,0.0133166562369587,-0.055,0.1587576769797291,3.333,0.0030000000000001,1.5863333333333334,0.2232808396019089,-19.773666666666667,0.0586202467866984,-3.8926666666666665,0.2760024154483677,0.128,1.245644812938263,-0.5306666666666667,0.468036679474305,2.3063333333333333,0.052728866224615,0.1015732666666666,1.763812159310799e-05,0.0300486533333333,1.5627326493466805e-06,0.0231887266666666,1.5023093334660484e-06,3160.675,1.2228479055055583,888.752,0.0,1481.254,0.0,5530.681333333334,1.2224505443304576,23.706666666666667,0.0064291005073267,2.9810000000000003,0.0,4.968,0.0,31.655666666666665,0.0064291005073277,17.335333333333335,0.0051316014394462,29.513,0.0,40.818000000000005,0.0,87.66666666666667,0.0056862407030719,-0.3851070333333333,6.929886963974954e-06,-0.2729540666666666,3.1423292846829354e-05,0.1121529666666666,3.013143430594123e-05,-0.3290305333333333,1.7035355392047848e-05,2971.505787333333,0.0088290629364502,84.66100566666667,0.0001276414248382,-857.7645524092981,2.8767572808608605e-06,-855.4648936160643,0.0,-2.2996587932339025,2.876757366537641e-06,-1.9652921285853644,0.013954417941981,-2.153775091536264,0.0117557458467036,-0.0472091411604858,0.1388513139761538,2.9182907454104297,0.0021900975527803,0.1015353497700547,2.0275114529353664e-05,0.0293964472338732,1.7781180490663162e-06,0.0227964740861411,1.5267240270098192e-06,-57.27769069274668,0.0002353237093453,493.84957855290696,0.0191211500022178,-2156.601484691006,0.0381745400737925,862.2704176672402,0.0192989896745401,-0.2856476836428059,5.53709448354257e-06,0.0241940273247485,3.3909763580375406e-05,0.3098417109675545,3.940607616824528e-05,8.431226733822514,3.0518392371533336,[H][O][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][#Branch2][=O],"InChI=1S/C5H4ClNO2/c6-3-1-4(8)5(9)7-2-3/h1-2,8H,(H,7,9)",[H]Oc1c([H])c(Cl)c([H])n([H])c1=O
237548,[H]Oc1c([H])c(F)c([H])c(F)c1[H],130.023021188,0.0,13.0,0.0,9.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.411558661613668,3.728304906762898e-07,-25.339996162786,0.0,-3.071562498827669,3.728304897356232e-07,-28.31811736794933,5.3950330442778006e-06,-28.358094924466,1.2916014896915691e-05,2.462,0.1931294902390623,0.2133333333333333,1.679512230778131,-0.0779999999999999,0.0511566222497145,2.832333333333333,0.0020816659994659,3.4773333333333336,1.3677793438026955,0.6869999999999999,5.913221541596425,-6.236,1.3726707544054402,-0.139,0.2165432982107735,-0.2649999999999999,0.0770908554888321,2.7586666666666666,0.0060277137733416,0.06051759,2.4419664207357966e-06,0.0586332133333333,3.0720405813273106e-06,0.0297802633333333,2.0550750189295545e-07,2815.7666666666664,3.935916835164888,888.752,0.0,1481.254,0.0,5185.772666666667,3.935916835164512,22.56,0.0141067359796658,2.9810000000000003,0.0,4.968,0.0,30.509,0.0141067359796658,14.541333333333332,0.0253837218179939,29.115,0.0,40.484,0.0,84.13966666666666,0.025540817005985,-0.4143245333333333,2.328461580816512e-05,-0.2515069333333333,2.7730188122926563e-05,0.1628176333333333,9.859175083816684e-06,-0.3329157,2.511652842254336e-05,2241.201149666667,0.016616753303226,73.26190733333333,0.000303875522761,-505.4104724750411,5.154211867882454e-06,-503.00419011392495,0.0,-2.4062823611161552,5.154211842129357e-06,1.8024157393415403,0.1735533523332146,0.240190177700875,1.5150002660682242,-0.0602021307054956,0.0452897952410535,2.204907138008988,0.0012961978000414,0.0590687491837745,6.485099708043484e-06,0.0579910028565442,5.824500916799298e-06,0.0292624677480622,2.2516401863999385e-07,-44.301061514642704,0.0001949833071644,425.6841711509855,0.0056275082155606,-1537.2067045351462,0.0106312213751749,650.4183824322079,0.0052102196060239,-0.3221386737632792,1.7010954904164592e-05,0.0566853619641347,2.324433812928333e-05,0.3788240357274142,7.900789643395736e-06,10.30833236579296,4.430495747686667,[H][O][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][C][F][=C][Ring1][#Branch2][H],"InChI=1S/C6H4F2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",[H]Oc1c([H])c(F)c([H])c(F)c1[H]
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239823,[H]Oc1c([H])c(O[H])c([H])c(C(C#N)=C(C#N)C#N)c1[H],211.0381764,0.0,21.0,0.0,16.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.85837007176867,0.0002692020993256,-37.046360289284,0.0,-5.812009782484672,0.0002692020993265,-42.709648993776334,0.000256805012852,-42.766610709657,0.0002584174667375,-4.788333333333333,1.0964717658623653,0.7906666666666666,0.6254217243855008,-2.7709999999999995,1.21251515454447,5.641333333333333,1.4773521358610928,-6.003333333333334,7.903822640553958,1.223,3.858820026899415,1.2860000000000005,14.573491585752535,-12.361666666666666,2.206273177404224,-0.1146666666666664,6.643855231214279,4.717333333333333,7.4209902528795535,0.0277381933333333,2.290167970549881e-05,0.0127470999999999,3.7791598272632056e-05,0.0090150499999999,6.139844945924955e-05,7441.779333333333,3.088998111577887,888.752,0.0,1481.254,0.0,9811.786,3.088505625703254,47.80266666666666,0.0060277137733419,2.9810000000000003,0.0,4.968,0.0,55.751666666666665,0.0060277137733419,45.36566666666667,0.0255799400572708,32.59366666666667,0.0045092497528266,41.927,0.0,119.88633333333333,0.0211266025033283,-0.4161813,0.0014682858406999,-0.3510064666666666,0.0017768597027715,0.0651748333333332,0.0003606150486784,-0.3835939,0.0016198308646275,7739.346478333334,0.1692988899382436,138.155319,0.0024133853815845,-735.9912135197245,0.0002857676760735,-731.8121671500325,0.0,-4.179046369691984,0.0002857676760622,-5.000964572047736,0.9936822987473156,0.7265257984431792,0.5763618601714416,-2.856319468099988,1.1084426830401832,5.847538396783867,1.3422949263435124,0.0277399092184668,2.0187299777677472e-05,0.0123394790971323,9.753203036795595e-05,0.0088090545625234,2.819386454737033e-05,-68.80810523336146,0.0007703079221603,928.2674312766482,0.2753162213651958,-2838.8765985203413,0.5266406032345299,1243.4389447924657,0.2624232985219503,-0.3328683803904906,0.0017679096734635,-0.0828756003625312,0.0021872461127891,0.2499927800279593,0.0004895608623935,6.802653534452812,1.7734984597666656,[H][O][C][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Branch1][C][H][C][Branch1][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][C][#N][C][#N][=C][Ring2][Ring1][C][H],"InChI=1S/C11H5N3O2/c12-4-8(5-13)11(6-14)7-1-9(15)3-10(16)2-7/h1-3,15-16H",[H]Oc1c([H])c(O[H])c([H])c(C(C#N)=C(C#N)C#N)c1[H]
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239854,[H]Oc1c([H])c(O[H])c([H])c(C([H])=C(C#N)C#N)c1[H],186.04292743200003,0.0,20.0,0.0,14.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.34439558925333,0.0009964278797006,-33.040722520576,0.0,-5.303673068677334,0.0009964278797014,-38.196057801591,0.0009525505397932,-38.248777006662,0.0008754971378258,-6.4623333333333335,2.986349332099869,0.07,2.6742984126682643,-0.699,1.355845123898744,7.096333333333334,2.399242866683849,-9.500333333333332,15.87961795300294,2.5796666666666668,4.7224427294921565,4.272,10.463508589378613,-1.3103333333333331,4.596940540547956,5.408666666666666,3.961244291044587,5.228000000000001,7.401274822623464,0.0411366266666666,4.716207621949271e-05,0.0134364433333333,2.8442050441789847e-05,0.0101524233333333,2.030914654369609e-05,6237.78,16.618507363779866,888.752,0.0,1481.254,0.0,8607.786,16.61850736377928,41.63166666666667,0.0510522608053103,2.9810000000000003,0.0,4.968,0.0,49.580666666666666,0.0510522608053102,37.374,0.1646298879304703,32.031666666666666,0.0020816659994652,41.552,0.0,110.95666666666666,0.1647948219251253,-0.4056743333333333,0.0023550806999619,-0.3223425666666666,0.0030269932843224,0.0833317333333333,0.0006747201370444,-0.3640084666666667,0.0026908888240381,6312.628081333333,0.5268292930506945,125.121352,0.0042672938731775,-643.8680598406783,0.0012290656121365,-639.9941437431343,0.0,-3.873916097544035,0.0012290656120215,-6.8295210033188525,2.7357343004094083,0.0931214898198807,2.6359815391463286,-0.6907066303664532,1.3757249343154565,7.38823989675166,2.266778191163025,0.0409898213473757,0.0002067889537199,0.0130853244835147,0.0001306975921915,0.0099492098809095,5.224722842898464e-05,-60.49424453323818,0.0009430337687086,753.2260291277809,0.4036310967847443,-2366.562483635433,0.6879276119765089,1029.973574224178,0.2864928685711271,-0.3236049131418806,0.0030342530558852,-0.0500451031624919,0.0031406351244648,0.2735598099793886,0.0001806608801864,7.443945413273137,2.2675731284266667,[H][O][C][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Branch1][C][H][C][Branch1][N][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][#N][=C][Ring1][P][H],"InChI=1S/C10H6N2O2/c11-5-8(6-12)1-7-2-9(13)4-10(14)3-7/h1-4,13-14H",[H]Oc1c([H])c(O[H])c([H])c(C([H])=C(C#N)C#N)c1[H]
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242502,[H]Oc1c([H])c([H])c(-c2nn([H])c(=S)o2)c([H])c1[H],194.014998432,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.413084967382666,4.483424566189771e-05,-32.60058664824799,0.0,-4.812498319134676,4.483424566086695e-05,-37.27205924202367,4.450041142742611e-05,-37.32104831721367,4.242274571627038e-05,5.329,0.1488052418431553,1.1276666666666666,0.7890375994420884,3.341666666666667,2.200592950396173,6.629666666666666,0.894317803319006,-9.693666666666669,3.261491121148935,-10.511,14.843560657739774,4.268666666666667,3.9634611557745,-10.864333333333336,0.5122756419480962,-1.4646666666666668,1.0663889221730192,5.425,0.7819366982051678,0.0903442733333333,0.0001447363956761,0.01023205,2.556188568943235e-06,0.009191346,5.159718984592281e-07,5018.865000000001,1.9030638454870807,888.752,0.0,1481.254,0.0,7388.871333333333,1.9035614866176025,35.53333333333333,0.0076376261582597,2.9810000000000003,0.0,4.968,0.0,43.48233333333334,0.0076376261582607,29.80933333333333,0.0094516312525055,31.619333333333334,0.0015275252316501,41.678,0.0,103.10633333333334,0.0083864970836056,-0.3584702,0.0001556172548273,-0.2876343666666667,2.512873521156112e-05,0.0708358666666666,0.0001569147645485,-0.3230522666666666,7.912561742784568e-05,6403.730828333333,0.0365724983197627,127.54198766666669,0.0004045161719019,-965.8589638195652,9.719938994749506e-05,-962.369873285514,0.0,-3.489090534051267,9.719939003137807e-05,4.0258452023157325,0.1199063987354091,0.8796215176618526,0.6046069809237653,2.817280632060316,1.9176494352095363,5.209867336276024,0.8488702259426476,0.0894105636953488,0.0017526097316186,0.009455478226102,1.2708024821652593e-05,0.0085691300677541,4.78594802391785e-06,-71.88052987492735,0.0001198724573949,810.9700911660624,0.0038561990663469,-2930.92233383528,0.0043278353837993,1225.9829937809457,0.000672835166315,-0.2861748059538079,0.0001491055884364,0.0100282240704938,4.995759089809338e-05,0.2962030300243017,0.0001898202476161,8.060099131203286,1.9275431022133325,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=C][C][=N][N][Branch1][C][H][C][=Branch1][C][=S][O][Ring1][#Branch1][C][Branch1][C][H][=C][Ring1][S][H],"InChI=1S/C8H6N2O2S/c11-6-3-1-5(2-4-6)7-9-10-8(13)12-7/h1-4,11H,(H,10,13)",[H]Oc1c([H])c([H])c(-c2nn([H])c(=S)o2)c([H])c1[H]
242503,[H]Oc1c([H])c([H])c(-c2nn([H])c(=S)s2)c([H])c1[H],209.992154812,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.58402609010367,2.6362907283380643e-05,-31.979436568273982,0.0,-4.604589521829678,2.63629072829946e-05,-36.44543429748867,2.5512367956269335e-05,-36.49575551585733,2.568611450855248e-05,-5.472,0.2463067193561711,1.315,2.4705013661198407,-1.1006666666666665,2.6201254422896114,6.425999999999999,0.6469211698499288,-18.604666666666667,2.353565451253338,-0.6376666666666667,12.609028841799567,10.134666666666666,4.038344504042881,-7.378333333333334,9.320284884773285,1.855,0.6413571547897475,8.47,1.923067341514592,0.0895109533333333,7.85159915770885e-05,0.0089405413333333,1.648594047463689e-06,0.0081290773333333,1.0950206999561578e-06,5395.157666666667,1.5824845444214153,888.752,0.0,1481.254,0.0,7765.164,1.5820281286999374,37.539,0.0034641016151368,2.9810000000000003,0.0,4.968,0.0,45.488,0.0034641016151368,32.111,0.0036055512754644,31.88433333333333,0.0005773502691898,41.914,0.0,105.91,0.0036055512754664,-0.3601741666666666,0.0001647787708817,-0.2929175666666666,8.655058251300057e-05,0.0672565666666666,8.260008071015873e-05,-0.3265458666666667,0.0001250139725524,7776.832094333334,0.1266463421075422,142.6358403333333,0.0007534721848444,-1288.779225721727,2.7893290279691843e-05,-1285.3651223843117,0.0,-3.414103337415478,2.7893290504113107e-05,-4.584507891998386,0.1787683179090021,1.1822281640691925,1.7864890086013585,-0.7659367850195012,1.971999325792501,5.253634654641008,0.4629466569055236,0.0863149853412681,0.002279530478424,0.007963574183439,1.7161349765319745e-05,0.0072927155771432,3.026887238954796e-05,-84.60240976506346,0.0002367688207447,905.3997182787998,0.0353622887595831,-3566.261024514793,0.0662112701176883,1456.693802430236,0.0311709206114617,-0.2842818307924037,0.0002152149860346,0.0012724971440957,3.738447906569129e-05,0.2855543279364996,0.0001781574580438,7.770333039211265,1.8301453381933324,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=C][C][=N][N][Branch1][C][H][C][=Branch1][C][=S][S][Ring1][#Branch1][C][Branch1][C][H][=C][Ring1][S][H],"InChI=1S/C8H6N2OS2/c11-6-3-1-5(2-4-6)7-9-10-8(12)13-7/h1-4,11H,(H,10,12)",[H]Oc1c([H])c([H])c(-c2nn([H])c(=S)s2)c([H])c1[H]
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243373,[H]Oc1c([H])c([H])c(-c2snnc2[H])c(O[H])c1[H],194.014998432,0.0,19.0,0.0,13.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.388733898626334,0.0018775085074926,-32.600586648248,0.0,-4.788147250378337,0.0018775085074921,-37.24897506323267,0.0018567292078225,-37.29756745881767,0.0017552881755425,-3.852,1.6440474445708677,-3.8113333333333337,0.5722991641906648,1.181,0.6502584101724482,5.598333333333334,1.6076325243454528,-1.2939999999999998,4.62007889543025,-15.552666666666669,5.716547063860609,-2.793,3.742382262677077,3.9980000000000007,1.0059060592321727,4.496333333333333,1.265439185948236,4.087,0.8924147018062847,0.0652289233333333,0.0029764027366156,0.0141857066666666,0.0001590341775636,0.0117665333333333,7.852836005757902e-06,5041.679666666667,6.369610846302588,888.752,0.0,1481.254,0.0,7411.685999999999,6.369034149696208,36.40766666666666,0.0343559795862837,2.9810000000000003,0.0,4.968,0.0,44.357000000000006,0.0337786915081077,29.220333333333333,0.1555967009076129,31.37333333333333,0.0577350269189636,41.678,0.0,102.27133333333336,0.2136219401965356,-0.3755886333333333,0.0095354339263262,-0.2862627333333333,0.0071455468862315,0.0893259333333333,0.0023899607200398,-0.3309257,0.0083405181517696,6460.286828666667,6.677465804005545,127.83588166666668,0.0573160391717187,-965.8234523258234,0.0002235234740747,-962.369873285514,0.0,-3.45357904030944,0.0002235234740821,-4.036429161443051,1.508863279691841,-4.048747130593413,0.7599469971512449,1.284436994386733,0.6006875359909117,5.885207222667321,1.662484710802258,0.062538193107275,0.0017619440816109,0.0132797043818493,2.723830172587744e-05,0.0110652483651233,0.0001161667956533,-71.88992086445808,0.0053329551176447,845.7684011299631,4.064579300965463,-3000.3974310676945,8.512863322929375,1260.7053790778466,4.4536825719692805,-0.2982939446320288,0.003766546520867,0.0007301700179372,0.0059145920445023,0.299024114649966,0.0021485471130752,8.136864793386087,2.4306837023066667,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch2][C][S][N][=N][C][=Ring1][Branch1][H][C][Branch1][Ring1][O][H][=C][Ring1][S][H],"InChI=1S/C8H6N2O2S/c11-5-1-2-6(7(12)3-5)8-4-9-10-13-8/h1-4,11-12H",[H]Oc1c([H])c([H])c(-c2snnc2[H])c(O[H])c1[H]
245958,[H]Oc1c([H])c([H])c(/N=c2/ssnc2Cl)c([H])c1[H],243.95318246,,19.0,,14.0,,6.0,,2.0,,0.0,,2.0,,5.0,,1.0,,0.0,,0.0,,-40.631749711946,,-36.068478939299006,,-4.5632707726469945,,-40.50238738429,,-40.556250030944,,-0.008,,1.7380000000000002,,-0.5489999999999999,,1.824,,-2.883,,-6.651,,7.869,,3.158,,0.45,,-4.986000000000001,,0.04375722,,0.008530819,,0.007585434,,6343.425,,888.752,,1481.254,,8713.431999999999,,41.911,,2.9810000000000003,,4.968,,49.859,,38.286,,32.711,,42.36600000000001,,113.364,,-0.3658762,,-0.3147844999999999,,0.0510916,,-0.3403303,,9422.008507,,155.879693,,-1748.185672601596,,-1744.8512791786457,,-3.3343934229503702,,0.3940302241376909,,1.5201230860294244,,-0.1666481624250434,,1.5791787815992409,,0.0435840601180206,,0.0070782981996932,,0.0064156223210362,,-105.08107977366085,,1153.8407112569764,,-4696.613053681508,,1899.678692306896,,-0.2727463447276764,,-0.0255914701243693,,0.247154874603307,,6.725430154780429,1.3902739642400002,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][C][Branch1][C][H][=C][Ring1][S][H],"InChI=1S/C8H5ClN2OS2/c9-7-8(13-14-11-7)10-5-1-3-6(12)4-2-5/h1-4,12H/b10-8+",[H]Oc1c([H])c([H])c(/N=c2/ssnc2Cl)c([H])c1[H]
245963,[H]Oc1c([H])c([H])c(/N=c2\ssnc2Cl)c([H])c1[H],243.95318246,0.0,19.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-40.6434477469515,1.820051489612576e-05,-36.068478939299006,0.0,-4.574968807652493,1.8200514891101464e-05,-40.51387699203801,1.9707700972415383e-05,-40.567766700338,2.9916590483624934e-05,-2.3165,0.4405275246792192,1.783,1.162483548270684,0.0915,0.1619274528917193,3.047,0.340825468531916,-5.19,1.0408611819065985,-6.276,5.78979032435545,4.361,0.2177888886054565,-3.823,4.044650788387052,0.248,0.5190163773909259,0.83,0.8230722933011413,0.034623045,8.97318505326165e-06,0.0084551625,1.356937913096654e-06,0.0067997904999999,6.677209334673451e-06,6283.99,0.4935605332684365,888.752,0.0,1481.254,0.0,8653.996,0.4935605332684365,41.7195,0.0021213203435572,2.9810000000000003,0.0,4.968,0.0,49.668,0.0028284271247496,37.993,0.0197989898732249,33.061,0.0014142135623697,42.36600000000001,0.0,113.4205,0.0219203102167871,-0.3750753499999999,0.0003630993321393,-0.3110679,0.0002897723589302,0.06400745,7.332697320904864e-05,-0.3430716,0.0003264004901956,9399.089930499998,0.4750760549005981,155.7083745,0.0024034559492542,-1748.1959177328506,0.0001115520224162,-1744.8512791786457,0.0,-3.3446385542049484,0.0001115520224162,-2.268727045627039,0.4847277351121007,1.672007555784428,1.6760485662577782,-0.0188722450601911,0.0422662130180875,3.0513097348803884,0.5577451762586035,0.0348154222456485,6.069243549147488e-05,0.0068751230048125,1.9742627483892047e-05,0.0057443128652791,1.15498516323034e-05,-105.08502902620197,5.907252978445317e-05,1134.2709828457296,0.0837085051813918,-4657.544048025223,0.1926407493789682,1880.1720273399635,0.1088822506431768,-0.2784893765487891,0.000490777270623,-0.0226665602674864,0.0003121902593438,0.2558228162813026,0.0001785870112792,6.9612969829570375,1.74173232493,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][#Branch2][/N][=C][\S][S][N][=C][Ring1][Branch1][Cl][C][Branch1][C][H][=C][Ring1][S][H],"InChI=1S/C8H5ClN2OS2/c9-7-8(13-14-11-7)10-5-1-3-6(12)4-2-5/h1-4,12H/b10-8-",[H]Oc1c([H])c([H])c(/N=c2\ssnc2Cl)c([H])c1[H]
246076,[H]Oc1c([H])c([H])c(Br)c([H])c1Br,249.862888948,0.0,13.0,0.0,9.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.11082125450833,1.3604291828948792e-06,-24.197994976777995,0.0,-2.912826277730334,1.3604291822798795e-06,-27.019976593710336,4.266663548208665e-06,-27.06536784795433,6.734503917769128e-06,-0.82,0.030610455730028,-4.804333333333333,0.0578302112509836,-0.8913333333333333,0.2768435177737295,4.960666666666667,0.0023094010767582,-15.228666666666667,0.0884835201228632,6.775333333333333,0.0733643873642613,7.910666666666667,0.0597438978752919,1.2373333333333332,0.8421759515287366,0.1009999999999999,0.0752861208988747,7.318333333333332,0.032347076117221,0.0537141899999999,1.8638937738378816e-06,0.0115336333333333,2.066502681666706e-06,0.0094948786666666,1.4483115456733777e-06,3644.144333333333,1.038729191528355,888.752,0.0,1481.254,0.0,6014.150666666667,1.0392426729762254,25.113333333333333,0.0058594652770817,2.9810000000000003,0.0,4.968,0.0,33.062333333333335,0.0058594652770834,21.096666666666668,0.0049328828623157,31.98466666666667,0.0005773502691885,42.453,0.0,95.534,0.0052915026221282,-0.4027451,2.4023322001741724e-05,-0.2704002666666666,1.9848005777240737e-05,0.1323448,4.41927595879983e-06,-0.3365726666666666,2.1897564552549556e-05,4706.105140666667,0.0462261605187604,110.188499,0.000473915604304,-5453.743359108635,7.03173317443613e-06,-5451.489590575462,0.0,-2.2537685331723583,7.031733129924708e-06,-0.4460389848041613,0.0214071444991888,-2.9362243223110265,0.0357828142632947,-0.5436536485643654,0.1706778588117773,3.022664453222177,0.0020041709950654,0.0288185405148783,1.0516760676871363e-06,0.011617147624784,1.990816137600812e-06,0.0082795536447495,1.0504485996548451e-06,-166.42903225475152,0.0001109901024422,905.093330542465,0.0519475635561003,-9381.638581167974,0.1039908210853072,3189.237451308138,0.0521484352200887,-0.3072973713852961,3.874060479082642e-05,0.0342701946603575,1.987471636874905e-05,0.3415675660456538,1.909375579246452e-05,9.294531666694706,3.6012872907200006,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][Br],"InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",[H]Oc1c([H])c([H])c(Br)c([H])c1Br
246159,[H]Oc1c([H])c([H])c(Br)c([H])c1C([H])=O,199.9472915,0.0,15.0,0.0,10.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-29.72218764008933,0.0011263334913015,-26.104041691221,0.0,-3.6181459488683374,0.0011263334913013,-29.612457275102333,0.0012588942910577,-29.658424855771,0.001369550873045,-1.0546666666666666,1.774204422645072,3.782666666666666,0.3418849709088327,-0.5556666666666666,0.1943304745358621,4.208333333333333,0.5735994537421855,-8.776,12.708928947790998,3.8996666666666666,2.690197452480642,1.2173333333333325,13.15127394336128,-1.144,1.0560970599334134,1.1806666666666663,1.7119174434923354,7.559,0.4472147135325493,0.0653960366666666,0.0128681573246923,0.01648661,0.0012677058191473,0.0130682366666666,0.0003586442250104,4050.116666666667,22.52762842230248,888.752,0.0,1481.254,0.0,6420.123333333334,22.528197360937096,27.84433333333333,0.0968366321870655,2.9810000000000003,0.0,4.968,0.0,35.79333333333333,0.0968366321870732,23.83533333333333,0.1560523416464281,31.13133333333333,0.0808290376865479,41.78,0.0,96.747,0.2356501644387335,-0.4064047333333333,0.0010066138153896,-0.3096261999999999,0.0053631323990742,0.0967785333333333,0.004356518908869,-0.3580155,0.0031849018634802,4341.730953,3.791000442247792,104.73826,0.0558846606771504,-2993.643912240673,0.0015766769028021,-2990.909690728821,0.0,-2.734221511851198,0.001576676902999,0.1992209509545071,1.6541021408916878,2.634502303948,0.2609475733612012,-0.3532955668876683,0.1673377172247568,2.996921045619957,0.1323235096849886,0.0625407591455491,0.0117126408620367,0.0126820068749351,0.0003898801651111,0.0105002596822174,3.2121207545187694e-05,-107.936387940093,0.0004477287610527,704.1049962689241,0.467037854930555,-5551.700227076736,0.7787587928732705,1961.8950521151824,0.3106075617821577,-0.3155067678634151,0.0015260414349338,-0.0111451135276251,0.0061723282138545,0.3043616543357899,0.0046463459375907,8.282106720792914,2.633479381946666,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][H][=O],"InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H",[H]Oc1c([H])c([H])c(Br)c([H])c1C([H])=O
246175,[H]Oc1c([H])c([H])c(Br)c([H])c1[H],171.95237688,0.0,13.0,0.0,8.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-23.535274878849,1.0693520484849634e-06,-20.54313836948,0.0,-2.992136509369003,1.0693520482058337e-06,-23.435866901681333,2.0626941254675634e-06,-23.476371348099,5.6282956233204045e-06,3.827666666666667,0.0092915732431777,-1.075,0.0410731055558257,-1.0063333333333333,0.0821360659718576,4.102,0.001732050807569,-12.643,0.0875728268357256,-6.267666666666666,0.2060129445771151,7.894333333333333,0.2722211111088444,-0.9756666666666668,0.3868001206480336,3.0716666666666668,0.1963398414314662,4.748666666666667,0.3576944692518088,0.1897309333333333,1.2621542430819884e-05,0.02114327,1.3856767299773857e-06,0.0190233499999999,1.004639238732045e-06,2670.2946666666667,2.8785264169942844,888.752,0.0,1481.254,0.0,5040.301,2.878640825111825,20.787666666666667,0.0130511813003021,2.9810000000000003,0.0,4.968,0.0,28.736666666666668,0.0130511813002995,14.477666666666666,0.0156950098226571,29.438,0.0,41.333,0.0,85.24900000000001,0.0160934769394294,-0.3914995666666667,1.3326039671736632e-05,-0.2487797333333333,2.891804511604013e-05,0.1427198333333333,2.8364120528108573e-05,-0.3201396333333333,1.7418476779944926e-05,3227.215265666667,0.0203311516971443,91.079236,0.0003204293993963,-2880.4453293915467,9.95324993085703e-06,-2878.1349117733566,0.0,-2.310417618191726,9.95325010318927e-06,2.0158463669008952,0.0080483012825807,-1.0793461166416494,0.0370474757570517,-0.7759926694555229,0.0774468618696615,2.4157282599116807,0.0021505072819616,0.1889763638688817,1.069993524818958e-05,0.0147287851297686,1.576012498299456e-06,0.0136638353843744,1.3140916092555649e-06,-98.14526943130608,0.0001470859268606,523.5691865606182,0.010429904755285,-5037.979157534123,0.0201664964825835,1732.115539505742,0.0097807614815436,-0.3013038069471971,2.1915801400786077e-05,0.0466281539842566,2.805463192358129e-05,0.3479319609314537,3.2482857469382545e-05,9.467715761690158,3.8836064727666657,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",[H]Oc1c([H])c([H])c(Br)c([H])c1[H]
246209,[H]Oc1c([H])c([H])c(C#N)c(=O)n1[H],136.027277368,0.0,14.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-28.82948200584167,4.855588424004712e-07,-25.08057150724399,0.0,-3.748910498597672,4.855588412028769e-07,-28.727603432142,0.0001284281171406,-28.770227841106664,0.0004160643356133,-7.990666666666667,0.0068068592855546,-1.0519999999999998,0.0615386057690617,-0.0146666666666666,0.1607803885221495,8.061666666666666,0.0023094010767582,-12.149333333333333,0.2341160680802008,-14.482666666666669,0.1091619591860335,4.182,0.2218467939817931,-0.5566666666666666,1.5067794574300957,-0.1236666666666666,0.4672176509222798,7.967333333333333,0.0145028732785389,0.1019992666666666,4.1920679065747655e-05,0.0327748466666666,1.444102951086563e-06,0.0248045833333333,1.7820867917509511e-06,3507.893666666667,66.66551421337245,888.752,0.0,1481.254,0.0,5877.899999999999,66.66579660515573,25.847,0.1810331461362799,2.9810000000000003,0.0,4.968,0.0,33.796,0.1810331461362785,19.73633333333333,0.6056610713372061,29.355666666666668,0.0005773502691898,40.618,0.0,89.71033333333334,0.6056610713372026,-0.4006639666666667,1.605002596055346e-05,-0.2945371333333333,1.6902465303379247e-05,0.1061267999999999,3.019933774104152e-06,-0.3476005333333333,1.638576618086249e-05,3007.6272956666667,0.0154443688549149,85.19851766666666,0.0002876201198369,-490.4580618977178,6.475047427868282e-06,-487.7967602286289,0.0,-2.661301669088838,6.475047462323841e-06,-8.23052310051794,0.0065603936428074,-0.905621888218555,0.0638218982671932,-0.0075769495173784,0.150278258383569,8.281275082355831,0.001651681128535,0.0993216353375138,4.0432036077958494e-05,0.0315913792210734,2.625487948945916e-06,0.0239679212063712,1.105507153159976e-06,-45.11959824349054,0.0001202136631243,473.45954151625193,0.0093102273739288,-1604.2543350912667,0.0187845957389058,685.4623255564014,0.0095960668571576,-0.3077543584758601,1.1524598874744002e-05,-0.0046219551686119,8.087420737411473e-06,0.3031324033072482,4.383855714786538e-06,8.248657079354855,2.887858805519999,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C6H4N2O2/c7-3-4-1-2-5(9)8-6(4)10/h1-2H,(H2,8,9,10)",[H]Oc1c([H])c([H])c(C#N)c(=O)n1[H]
246218,[H]Oc1c([H])c([H])c(C#N)c([H])c1[H],119.03711377999998,0.0,14.0,0.0,9.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-24.475309589245,2.12634213342804e-07,-20.893919530889995,0.0,-3.581390058355005,2.126342145145514e-07,-24.366944327909664,3.676674054623404e-06,-24.407304807973333,1.0499722045847551e-05,-4.457,0.0149331845230679,1.89,0.0381051177665152,-0.0126666666666666,0.1424406309075234,4.843333333333334,0.0037859388971995,-16.448,0.076961029099148,-3.549666666666667,0.1686129690543797,11.870666666666668,0.1700156855508729,1.328,0.5142878571383929,-0.655,0.6707674708868938,4.577333333333333,0.0945110222848814,0.1890849666666666,9.55527777373416e-06,0.0335200833333333,1.5865791292390814e-06,0.02847262,1.3081666560492433e-06,2919.462666666667,4.471918752988881,888.752,0.0,1481.254,0.0,5289.468666666667,4.471918752988993,22.62333333333333,0.0169213868619945,2.9810000000000003,0.0,4.968,0.0,30.572333333333336,0.0169213868619952,16.141333333333332,0.0293995464817627,28.583,0.0,40.221,0.0,84.94566666666667,0.0289885034683215,-0.4049603333333333,2.540419912797074e-05,-0.2680045666666666,3.160416639206388e-05,0.1369557666666666,7.715136637375164e-06,-0.3364824333333334,2.839477651493738e-05,2874.733130666667,0.0134977374524647,85.10696166666666,0.0002241814741001,-399.28144182053023,1.8987564415278891e-06,-396.5982563781492,0.0,-2.6831854423810264,1.8987564364504312e-06,-4.771397533898887,0.0136744930247045,1.768827454729483,0.0386070940236565,0.0149846357653099,0.1258743811908619,5.0898807117108325,0.0027687099742099,0.1884345875652171,5.802193327564313e-06,0.0328839213111432,1.568994795358528e-06,0.0279979911796869,1.2365428198881574e-06,-38.18005567510215,0.0003170853785659,377.8495253875548,0.0101510230526789,-1288.251518650614,0.0195092132980908,549.3065410750665,0.0096652096834763,-0.3220310364485124,1.9515776883922856e-05,0.0214302137489752,1.553901525134783e-05,0.3434612501974878,1.4437480733935564e-05,9.34606146362392,3.7267581490733335,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][Branch1][C][H][=C][Ring1][O][H],"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",[H]Oc1c([H])c([H])c(C#N)c([H])c1[H]
247049,[H]Oc1c([H])c([H])c(C(=O)N([H])[H])c([H])c1O[H],153.042593084,0.0,18.0,0.0,11.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-33.67979239178267,0.0008453572655568,-29.216098959514,0.0,-4.463693432268673,0.0008453572655575,-33.53829737204867,0.0008360422016712,-33.58475161520467,0.0008323009370712,-2.6186666666666665,0.5188104984802578,-0.0446666666666667,1.9707605976711968,-1.515,4.210340485043935,4.686,1.636799010263631,6.971,1.0491029501435978,10.986,8.124899199374722,-2.542666666666667,1.6085211634707617,5.042000000000001,12.816846296964007,-0.0803333333333333,0.2607879087176653,-4.4286666666666665,2.3455319936708032,0.08305079,0.0001079171904749,0.0234628499999999,5.45426466171208e-05,0.01859195,3.2929757059535405e-05,4666.483666666667,7.720903142335478,888.752,0.0,1481.254,0.0,7036.490000000001,7.720829035796786,33.62,0.011357816691603,2.9810000000000003,0.0,4.968,0.0,41.569,0.0113578166916005,26.623,0.0445308881564253,30.17866666666667,0.0005773502691877,40.97,0.0,97.77133333333336,0.0442982317179039,-0.3844938,8.158057366803846e-05,-0.2518371333333333,0.0010062551233823,0.1326566666666666,0.0009247520226165,-0.3181654666666667,0.0005438832350177,4045.698842666666,1.6434667273876886,99.10221,0.0234815525040401,-550.821473027244,0.0005680102971167,-547.5566007798175,0.0,-3.2648722474266,0.0005680102971667,-2.504096402302024,0.4609961696914867,-0.0878545899790734,1.7382166081284,-1.3686297761411332,3.716643602935776,4.258748446037528,1.4383996851571306,0.0809970297043599,0.0029263230512143,0.0234451813279419,5.373973553052114e-05,0.018502001430122,0.0001364833304559,-50.81829488884669,0.0008694117908862,586.3806808027889,0.1294751291011952,-1913.4979244163253,0.2470609513530883,827.1226121164808,0.1178489961267046,-0.2973812903777901,0.0010794039090088,0.0396461491108041,0.0018701886275809,0.3370274394885942,0.0029495376417686,9.170988466899932,3.6097736193333336,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][=C][O][H],"InChI=1S/C7H7NO3/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,(H2,8,11)",[H]Oc1c([H])c([H])c(C(=O)N([H])[H])c([H])c1O[H]
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252401,[H]Oc1c([H])c([H])c(C([H])=O)c(O[H])c1O[H],154.026608672,0.0,17.0,0.0,11.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-34.29717568556967,0.0082325232159287,-29.984398984675,0.0,-4.3127767008946725,0.0082325232159281,-34.168659767345666,0.00827575874639,-34.21405883425766,0.0075719454276434,-3.5340000000000003,2.3140414862313943,-2.334,1.9441129082437572,1.5546666666666669,1.5480495254782174,4.683333333333334,3.025535049100131,-3.955666666666667,1.2114595879901784,-3.3336666666666672,7.35408229035638,2.429,6.340790802415737,2.7746666666666666,4.987229725341849,3.3746666666666663,2.5613483428329955,1.5266666666666664,6.044786210721877,0.0695228933333333,0.0023538368101109,0.0293662,0.0005358465873736,0.02064442,0.0004559663166287,4385.545666666667,196.74714165733988,888.752,0.0,1481.254,0.0,6755.552000000001,196.74741651925208,31.92866666666667,0.6978583906018021,2.9810000000000003,0.0,4.968,0.0,39.87766666666667,0.6978583906017995,24.533,1.4865113521261766,30.02866666666667,0.07252815545244,40.989,0.0,95.55033333333334,1.5351619892810378,-0.3892676666666666,0.0026734386290568,-0.2850203333333334,0.009239610340449,0.1042473333333332,0.0067362427222697,-0.3371439999999999,0.0059088573489296,3752.612739666667,6.88866901187454,94.93741066666666,0.1026112007742471,-570.6422871797029,0.0111527206467889,-567.5083708297273,0.0,-3.133916349975607,0.0111527206467889,-3.1439142801563427,2.242839551525907,-2.108234919983325,1.7476344806676705,1.3649317646201589,1.5316772828736762,4.221998765406196,2.82498066709444,0.0673917969312656,0.0015769676430176,0.0292397603792303,0.0006252223074817,0.0203921471562014,0.0004480207670128,-51.80318022750444,0.0040367362871786,597.663310757914,3.3800889265064957,-1964.1448304819796,6.617558723903414,847.6501467511911,3.2329682416511925,-0.3038492468156039,0.001258887059116,0.0108890053977873,0.0100682870383011,0.3147382522133913,0.0099019016091217,8.564468476279478,2.836715886266665,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch1][C][Branch1][C][H][=O][C][Branch1][Ring1][O][H][=C][Ring1][=N][O][H],"InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H",[H]Oc1c([H])c([H])c(C([H])=O)c(O[H])c1O[H]
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252958,[H]Oc1c([H])c([H])c(Cl)c(N([H])[H])c1[H],143.013791492,0.0,15.0,0.0,9.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.443916999154,7.274044253373505e-07,-23.976631058422,0.0,-3.467285940732006,7.274044269356634e-07,-27.32694716247067,1.0731284585941677e-05,-27.369094256698,2.21540102127622e-05,-0.7286666666666667,0.0185022521151705,-0.782,0.0958175349296776,0.3293333333333333,0.8020251450754728,1.2983333333333331,0.0083266639978645,10.232666666666669,0.159041923194274,-8.241333333333333,0.3030929450405153,-6.097,0.2791343762419808,1.18,2.0265816045745604,0.1119999999999999,1.0145190978981122,-4.135666666666666,0.1234355432334354,0.0989754366666666,1.2369851791081348e-05,0.0315727899999999,1.0547037498769906e-06,0.0239458266666666,1.1746205060942214e-06,3452.2523333333334,4.635377690472756,888.752,0.0,1481.254,0.0,5822.258333333334,4.635377690473002,26.569000000000003,0.0242487113059643,2.9810000000000003,0.0,4.968,0.0,34.518,0.024248711305965,18.470666666666663,0.0259679289380814,29.457666666666665,0.0005773502691885,40.778,0.0,88.706,0.0258650343127572,-0.3642173666666666,0.000102182304404,-0.2235698666666666,8.862371766819722e-05,0.1406474666666666,1.4204694059786648e-05,-0.2938936,9.535234658888292e-05,3510.345662,0.0414466150605657,93.479118,0.0005511742011323,-821.9016862635826,1.1663884680130202e-05,-819.2912991671798,0.0,-2.610387096403012,1.1663884570157507e-05,-0.556606979916574,0.0196811993777427,-0.6994288788660367,0.0934471675291606,0.3129817542518088,0.7828880469108783,1.1452531149276135,0.0089926978310779,0.097874282586541,1.1491153400566888e-05,0.0295163745459099,1.7085376820827436e-06,0.0226894904685561,1.628561673846226e-06,-55.41770939335337,0.0001556007043826,493.6393730385874,0.0122754497568167,-2105.802613195057,0.0237311622297685,845.6860394397514,0.011689763927713,-0.2786439259808399,0.0001074009656435,0.0645995129751029,8.38677102764873e-05,0.3432434389559428,2.353332396028131e-05,9.340134514805744,3.8272144744533327,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][N][H],"InChI=1S/C6H6ClNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2",[H]Oc1c([H])c([H])c(Cl)c(N([H])[H])c1[H]
253014,[H]Oc1c([H])c([H])c(Cl)c([H])c1-c1nnn([H])c1[H],195.019939492,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.547462340703,0.0022220612617059,-32.77487212370999,0.0,-4.7725902169930094,0.0022220612617042,-37.405818325942334,0.0021718429263526,-37.45460694663367,0.0021068038488416,2.522,1.4518336681589938,-3.2313333333333336,1.497881615259809,3.757333333333333,0.5985852765758052,5.822666666666667,0.4991255687032405,10.337000000000002,2.7624067405072696,-2.795333333333333,1.8377206896950724,-3.83,1.8821575385710945,6.129666666666666,4.562825257812679,3.462666666666667,1.99510008103186,-6.507333333333334,3.243181514089727,0.04321724,0.000130859662234,0.0147380966666666,8.016665911295846e-05,0.01111654,5.677686940999908e-05,4936.183333333333,5.60664822628755,888.752,0.0,1481.254,0.0,7306.189666666666,5.606577595407787,35.05766666666667,0.0125830573921164,2.9810000000000003,0.0,4.968,0.0,43.00666666666667,0.0125830573921205,29.18466666666667,0.1370486531613257,31.800666666666668,0.003214550253665,41.699,0.0,102.68433333333331,0.1400511811208057,-0.3846874333333333,0.0014954864905218,-0.2578526666666667,0.0016460402678347,0.1268347666666666,0.0001675067859321,-0.3212700666666666,0.001570305366269,6267.168926333333,1.0382900928862275,124.70457366666666,0.005827942032431,-1007.376340763114,0.0021487761137692,-1003.9323314796344,0.0,-3.444009283479432,0.0021487761138509,2.304438932543817,1.426014732743408,-3.111331507404978,1.5935281302254116,3.830634948313495,0.5375170945962121,5.7173504884706245,0.5714101940237115,0.0398181593526973,0.0005673620346913,0.0143542531741263,0.0001301292211914,0.010672045409366,7.594378914564195e-05,-72.56157752657043,0.0006499581548617,822.2087327998873,0.0869290256950036,-3010.096756185996,0.4876212689387413,1253.0834665233713,0.3989188384261205,-0.2973280705032157,0.0020103767765921,0.0282271331415517,0.0016968840914427,0.3255552036447675,0.0003383178898541,8.858812868459227,3.4513515696733323,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H],"InChI=1S/C8H6ClN3O/c9-5-1-2-8(13)6(3-5)7-4-10-12-11-7/h1-4,13H,(H,10,11,12)",[H]Oc1c([H])c([H])c(Cl)c([H])c1-c1nnn([H])c1[H]
253176,[H]Oc1c([H])c([H])c(Cl)c([H])c1C([H])=O,155.99780708,0.0,15.0,0.0,10.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.193992136679334,0.0020989003449114,-26.538227454948,0.0,-3.655764681731341,0.0020989003449114,-30.083857963314333,0.0020466874493361,-30.128412599567337,0.0020286802693823,-2.119666666666667,1.392366450807162,-3.01,1.6660036014366837,-0.7833333333333333,0.4171502527067836,4.041666666666667,1.2778987962015356,-6.362666666666667,6.298181033705949,1.4753333333333332,9.089711454899618,3.762333333333333,6.888531507754996,-2.6766666666666663,1.1192481107124252,0.6833333333333332,3.458562900011121,2.6010000000000004,0.6127209805449786,0.0673861233333333,0.0135060350755887,0.02576928,0.0022586010626049,0.01844622,0.0002918399881784,3883.082,22.221455465382974,888.752,0.0,1481.254,0.0,6253.088333333333,22.221067601115944,27.40833333333333,0.0767419919817919,2.9810000000000003,0.0,4.968,0.0,35.35733333333334,0.0767419919817927,22.421333333333333,0.2324055363654935,30.316000000000003,0.0848940516172949,41.036,0.0,93.77333333333333,0.2422113402244665,-0.4022621666666666,0.0022978055930241,-0.3011323333333333,0.0049286074913035,0.1011297999999999,0.0028603545007568,-0.3516972333333333,0.0035693500001167,3882.826050333333,5.553334306104909,98.100375,0.0806560885426495,-879.7958119779104,0.0025816772107119,-877.0411687210509,0.0,-2.754643256859405,0.0025816772107135,-1.8120881671587088,1.29305738132271,-2.8658863650031385,1.559040820952769,-0.682979385668833,0.390664075927509,3.717643779009205,1.2120456787909817,0.0642383089389548,0.0135540994127653,0.0244498092993068,0.0016121814050383,0.0175398954716179,7.507604218527692e-05,-60.13168397066744,0.0015034610480976,553.794544350777,0.681283185011333,-2304.448555606016,1.4559005354558483,930.9968554526088,0.7825222608054828,-0.315284812672328,0.00173229546125,-0.0079145308104827,0.0055245938104894,0.3073702818618452,0.0043219545425202,8.363975687855413,2.75188343972,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][H][=O],"InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H",[H]Oc1c([H])c([H])c(Cl)c([H])c1C([H])=O
253247,[H]Oc1c([H])c([H])c(Cl)c2c([H])c([H])c([H])nc12,179.013791492,0.0,18.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.867236462571334,8.425160720570431e-07,-29.35652017251699,0.0,-4.510716290054344,8.425160715412195e-07,-33.73148002479533,1.3343284100087183e-06,-33.77702597338733,1.4287370915137066e-06,-1.2693333333333332,0.0115470053837925,0.092,0.0165227116418583,-0.5176666666666666,0.0315013227235513,1.3736666666666668,0.0005773502691895,14.774,0.2511493579525929,3.0056666666666665,0.1740411828658186,-12.073666666666668,0.1237914913608093,5.548333333333333,0.2747805184748972,4.6193333333333335,0.1697773051185977,-2.7006666666666668,0.1312262676956611,0.0392612733333333,1.3879601339125986e-06,0.0268999466666666,3.955873270637527e-06,0.0159629433333333,1.2328963189716483e-06,4206.229333333334,0.6997444771726992,888.752,0.0,1481.254,0.0,6576.236,0.6992946446236723,31.707000000000004,0.0060000000000002,2.9810000000000003,0.0,4.968,0.0,39.656666666666666,0.0060277137733384,23.476333333333333,0.0015275252316521,30.938333333333333,0.0005773502691903,41.445,0.0,95.85933333333332,0.0015275252316553,-0.3709648333333333,1.1642307904065086e-05,-0.2802246,9.240670971307337e-06,0.0907401999999999,1.9974984355388503e-05,-0.3255947666666666,3.4443189941074075e-06,5697.111041333334,0.0446952648982236,120.05196966666666,0.0004955444816946,-936.0913538032604,1.4233038397549673e-06,-932.6855976790644,0.0,-3.405756124195932,1.423303794354171e-06,-0.9982573986966106,0.0102865754144348,0.237479597953706,0.0167823713233601,-0.4720329795152759,0.0286909635939193,1.129839176512026,0.0002769677769785,0.0392832647632838,1.1785529468427783e-06,0.025853152968162,3.645637470215881e-06,0.0155918624726854,1.1812087677072837e-06,-66.6587352304074,0.0001576359799077,732.9800994604425,0.0218788069437575,-2735.40217870661,0.0435110971668706,1132.9989456616952,0.0217917373328937,-0.2894294393596414,2.930442401762925e-05,0.0046552615014965,1.279782271258622e-05,0.2940847008611381,3.601157768977608e-05,8.002456429012772,2.4691678782799995,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][S][Ring1][=Branch2],"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",[H]Oc1c([H])c([H])c(Cl)c2c([H])c([H])c([H])nc12
253520,[H]Oc1c([H])c([H])c(F)c2c([H])c([H])c([H])nc12,163.043342032,0.0,18.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.04352054438767,6.62313973958881e-08,-29.49333500179399,0.0,-4.550185542593675,6.623139666036536e-08,-33.906776604107,5.3966154324968e-06,-33.951025725916004,6.908840130235662e-06,1.392,0.0017320508075689,0.1099999999999999,0.0052915026221291,-0.0043333333333333,0.0374210279566627,1.3966666666666665,0.0005773502691895,17.422,0.0217944947177029,3.466666666666667,0.142127876693256,-15.405666666666669,0.0459383645043371,-0.1836666666666666,0.4772445215330746,0.7853333333333333,0.2371377939792249,-2.0163333333333333,0.0250066657780146,0.0405187533333333,2.996536890035903e-06,0.03835129,6.244997998396032e-07,0.0197026233333333,6.726316475849746e-07,3967.946,3.2043915179017475,888.752,0.0,1481.254,0.0,6337.952,3.2043915179012243,30.855666666666668,0.0117189305541645,2.9810000000000003,0.0,4.968,0.0,38.80466666666667,0.0117189305541676,21.626,0.0217944947177033,30.34566666666667,0.0005773502691908,41.158,0.0,93.13,0.0217944947177063,-0.3713777,9.053728513722324e-06,-0.2797955333333333,2.577990173245331e-05,0.0915821666666666,3.4686356587759754e-05,-0.3255866,8.524670081530212e-06,4683.402954666667,0.0120166734715517,108.22907466666668,0.0001570679258548,-575.7705182703293,3.68842887123544e-06,-572.3114194560683,0.0,-3.459098814261059,3.6884288172245954e-06,0.995292120690455,0.0022473743742081,-0.4923273982233735,0.0040605450090241,0.0301268464246412,0.0336548088530428,1.1111567814862755,0.0007378685277524,0.040503307750307,3.485453603926589e-06,0.0382594261785048,1.2183852917427695e-06,0.0196747092878082,8.440604300799701e-07,-53.39812395687443,0.0003233643541312,657.4910482641152,0.0164513580882248,-2088.5167156785574,0.0325579742917991,908.6624240180222,0.016419098027625,-0.2884159068286981,1.1238730950348546e-05,0.0079988620691604,2.8412809238641743e-05,0.2964147688978586,3.702517321111401e-05,8.065860842387192,2.492078970033333,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][F][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][S][Ring1][=Branch2],"InChI=1S/C9H6FNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",[H]Oc1c([H])c([H])c(F)c2c([H])c([H])c([H])nc12
253546,[H]Oc1c([H])c([H])c(I)c([H])c1C([H])=O,247.93342740000003,0.0,15.0,0.0,10.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-29.45228066231133,2.285064767378756e-06,-25.835332583377,0.0,-3.6169480789343376,2.2850647692787665e-06,-29.342321546707336,1.3892086231088082e-06,-29.388938372004663,8.916427782377905e-06,-0.7403333333333334,0.0566950909103542,6.256666666666668,0.0730775843424866,-1.031,0.5586242028412304,6.4013333333333335,0.0005773502691901,-11.952666666666666,0.0531444572211754,0.04,0.0708731260775196,4.306,0.0922442410126508,-1.5543333333333331,0.3164337740086119,0.5503333333333333,0.3587343492521079,7.646666666666667,0.1116124246369254,0.0584134333333333,7.4289052580656785e-06,0.0128334066666666,2.102863127579113e-06,0.0105218033333333,1.2820426409968562e-06,4076.961333333333,2.087914110621874,888.752,0.0,1481.254,0.0,6446.967333333333,2.087914110621131,27.865333333333336,0.0061101009266084,2.9810000000000003,0.0,4.968,0.0,35.81433333333333,0.0061101009266067,24.014,0.0173205080756876,31.693,0.0,42.406000000000006,0.0,98.113,0.0173205080756904,-0.4058556333333333,7.852600418534358e-06,-0.3046367,2.178692268312502e-05,0.1012189333333333,1.4117129075461774e-05,-0.3552461666666666,1.4776445219804744e-05,5129.523000666667,0.0188343088627851,116.27594299999998,0.0002400812362568,-717.5249596550138,2.9942192029203945e-06,-714.8089480812447,0.0,-2.7160115737691517,2.9942191699613515e-06,0.7342446992794261,0.0431895822595022,4.906045196647641,0.0556428796359465,-0.7053261553493225,0.4318180328827447,5.023295579732134,0.0004057607903662,0.0543699497496981,7.158644574339496e-06,0.007827612090222,1.251433886382206e-06,0.0068425132091596,9.37347422415479e-07,-54.93285418488413,0.0001303313760261,603.5250730781069,0.0166430100085278,-2286.7487002084395,0.0334295211632326,1020.6392769929056,0.0168141055930253,-0.3102094594370069,8.743162155455051e-06,-0.0068205392859543,2.2016625280571743e-05,0.3033889201510524,2.6510587275174975e-05,8.255637261798348,2.754308882506667,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][I][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][H][=O],"InChI=1S/C7H5IO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H",[H]Oc1c([H])c([H])c(I)c([H])c1C([H])=O
254362,[H]Oc1c([H])c([H])c(N([H])[H])c([H])c1Cl,143.013791492,0.0,15.0,0.0,9.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.439772098483,0.0024865271957559,-23.976631058422,0.0,-3.463141040061004,0.0024865271957567,-27.32277063942,0.0025093611772346,-27.365002221867663,0.0023933254598257,2.795666666666667,0.2235672903922516,-1.797,2.029802699771581,0.6666666666666666,1.1063662744920115,3.8533333333333335,0.6021896157634518,3.667,0.775007096741701,6.687666666666666,6.965870680204546,-0.3933333333333333,0.0785005307837681,1.4493333333333336,3.369978090927793,0.5673333333333334,0.8119022929720874,-3.273666666666667,0.6956732949692217,0.0777827166666666,0.000499396294573,0.0362301533333333,0.0001455450934704,0.0247289666666666,1.7648445635048775e-05,3464.8776666666668,32.425898666549394,888.752,0.0,1481.254,0.0,5834.883999999999,32.42619001671348,26.49666666666667,0.0872028287002962,2.9810000000000003,0.0,4.968,0.0,34.44566666666667,0.0872028287002989,18.578,0.2424891750161241,29.528,0.0017320508075684,40.778,0.0,88.88366666666667,0.2439310011731456,-0.3591274,0.0001479171727691,-0.2304875333333333,0.0005625716517327,0.1286398666666666,0.000414665363074,-0.2948074666666667,0.000355284735576,3514.508523666667,4.403233391371292,93.53445233333332,0.0606994596461353,-821.8947368026699,0.0032564054826821,-819.2912991671795,0.0,-2.6034376354904603,0.0032564054827314,2.399781730822052,0.1319725468773009,-1.52687816858998,1.6516320680517569,0.582800590890193,1.0022744890464477,3.2752431961535784,0.5513448475164727,0.0759039533992768,0.0013166518657658,0.0299853391659897,0.0003190921398218,0.0215091385676649,0.0002701965781569,-55.41524353779274,0.0003056307649393,494.41476080946063,0.2315708428553738,-2107.4281244499566,0.2397386261818514,846.540674916438,0.0129361352838681,-0.2662722323601529,0.0003745163486909,0.0551004928435839,0.000725257098643,0.3213727252037369,0.0003510542952605,8.745001774608966,3.500470867813334,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][N][Cl],"InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2",[H]Oc1c([H])c([H])c(N([H])[H])c([H])c1Cl
254363,[H]Oc1c([H])c([H])c(N([H])[H])c([H])c1[H],109.052763844,0.0,15.0,0.0,8.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-23.389048044705333,1.675247247739236e-06,-19.887588687397,0.0,-3.501459357308336,1.6752472467978114e-06,-23.26383212426967,1.765184627887822e-06,-23.302564586682667,3.818583362436045e-06,1.6606666666666667,0.0201080415091409,-1.4546666666666666,0.2951090194035644,-0.681,1.0382981267439522,2.4726666666666666,0.0050332229568473,3.699666666666667,0.2460860283180118,6.291,1.018573021437344,0.9836666666666668,0.1725987639971194,0.7380000000000001,3.823594774554437,1.811,0.4192326323176668,-4.683666666666666,0.3065523337593983,0.1878859666666666,1.060393008904201e-05,0.0499221466666666,4.7490034042234725e-06,0.03947613,2.6240617370770457e-06,2680.071,1.6542294278608276,888.752,0.0,1481.254,0.0,5050.077333333334,1.6538637590000167,22.570000000000004,0.0070000000000023,2.9810000000000003,0.0,4.968,0.0,30.519,0.0070000000000001,13.690333333333331,0.0101159939369957,27.869,0.0,39.96,0.0,81.51933333333334,0.0101159939370007,-0.3473372666666667,3.7506577200953046e-05,-0.2145745333333333,2.4493740697047697e-05,0.1327627333333333,1.794054997298964e-05,-0.2809559,3.0426140077246995e-05,2622.0050340000003,0.0090844164921399,81.25430366666667,0.00015950653069,-362.4424327643325,1.0779114823670604e-05,-359.80514237284586,0.0,-2.6372903914866206,1.0779114856057372e-05,1.4235491063521453,0.0180722032093186,-1.290044417917005,0.2616487390297831,-0.6047626144034527,0.9234116778886894,2.1611923682888823,0.0037191616162395,0.1871305102197299,9.793623941211791e-06,0.0490050885920869,4.305165081596049e-06,0.038888418638584,2.335916011860932e-06,-34.93672577831533,7.525021200299757e-05,346.4718960078144,0.0074165083283746,-1177.4872457158235,0.0154437496524059,503.5159972538042,0.0080992270196484,-0.2577360404883345,3.92289679467862e-05,0.066503136644369,2.2513670395812623e-05,0.3242391771327036,1.8993921583856936e-05,8.823001944628851,3.6126598418266656,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][N][H],"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",[H]Oc1c([H])c([H])c(N([H])[H])c([H])c1[H]
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255193,[H]Oc1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H],124.052429496,0.0,17.0,0.0,9.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.18580042393567,1.4773126627562249e-06,-23.236150611795,0.0,-3.949649812140674,1.47731266218488e-06,-27.043994762753663,4.394815586973893e-06,-27.085870453923672,7.340267162933871e-06,0.3889999999999999,0.0286181760425083,0.0813333333333333,0.1822150743855549,-0.011,0.2249355463238303,0.4626666666666666,0.0005773502691895,3.721,2.3207496633631126,-2.862666666666666,8.681686779268952,-2.1750000000000003,0.2386273245041312,-2.899666666666667,8.938112011679722,1.6616666666666664,1.113321307320278,-1.5463333333333331,2.30456966337174,0.1654566333333333,1.333016629054348e-05,0.0331254733333333,3.407056403016753e-06,0.0277465933333333,2.215227603054106e-06,3418.5843333333337,2.180003975531494,888.752,0.0,1481.254,0.0,5788.590666666667,2.179726206048539,25.94633333333333,0.004509249752823,2.9810000000000003,0.0,4.968,0.0,33.89533333333333,0.0045092497528228,19.037666666666667,0.0240069434400432,28.753,0.0,40.344,0.0,88.13466666666666,0.0240069434400442,-0.3652088333333333,2.720906711593365e-06,-0.2240373666666666,5.828664798502779e-06,0.1411714666666666,4.5960127647530375e-06,-0.2946230666666666,3.9004273270027e-06,3210.3562956666665,0.0227579062598414,88.761255,0.0003720739173876,-421.5454764032857,1.1845839512423536e-05,-418.5599974253759,0.0,-2.9854789779097928,1.1845839560532063e-05,0.3817741117907045,0.0250819439417521,0.0722595721730703,0.1621439439811211,-0.0141926088448294,0.2020783916491959,0.4431078128524975,0.0004008264566629,0.1638700258243931,1.4607955047528896e-05,0.0324702837010172,3.644331512282364e-06,0.0272419805922735,2.340670800298865e-06,-40.10762075917082,0.000136306134146,425.8046592182085,0.0105673947945719,-1416.2023021518742,0.020736005840147,608.9674322584502,0.0102419992805952,-0.2764624601451389,2.1490356371273303e-06,0.0603993087024228,5.2690315693743466e-06,0.3368617688475618,4.785111764764056e-06,9.166480336818545,3.8414732480533327,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][#Branch2][O][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][=C][H],"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",[H]Oc1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H]
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255407,[H]Oc1c([H])c([H])c(O[H])c([H])c1[H],110.036779432,0.0,14.0,0.0,8.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-24.026784238194,4.526954438215883e-07,-20.655888712558,0.0,-3.3708955256360045,4.526954440877632e-07,-23.91401815397533,3.638249158561028e-06,-23.951616100456665,1.121106732077628e-05,-0.0016666666666666,0.0028867513459481,-0.001,0.0034641016151377,0.0026666666666666,0.0075055534994651,0.0073333333333333,0.0035118845842842,-4.75,0.1020000000000003,-9.778333333333334,0.1324776710745374,7.07,0.1085311015331551,-3.7763333333333335,0.240379560972503,3.0853333333333333,0.1890035273039457,-2.32,0.1075871739567503,0.1893441666666666,1.9740905078873255e-05,0.0498871566666666,8.706465030843825e-06,0.03948415,4.8260646493841255e-06,2486.482,4.947242969574218,888.752,0.0,1481.254,0.0,4856.488,4.947242969574031,21.124666666666663,0.0174737898961074,2.9810000000000003,0.0,4.968,0.0,29.073666666666668,0.0174737898961099,12.660333333333334,0.0313421973277775,26.484,0.0,39.987,0.0,79.13166666666667,0.0309246395829131,-0.3696554999999999,4.0767756867389066e-05,-0.2266466666666666,1.938719508678564e-05,0.1430088,2.1665410219986157e-05,-0.2981510666666666,3.0011719932997015e-05,2367.874328,0.0155485854016669,76.75014066666667,0.0002993765744563,-382.285007751155,2.291740396752856e-06,-379.7569124227557,0.0,-2.528095328399369,2.2917403993019665e-06,-0.0022413927626414,0.0028706658651794,-0.0002097975269221,0.0018084126616718,0.0021487716258829,0.0055027748872734,0.0055110401319191,0.0032805303457458,0.1894780736820426,2.110091015372211e-05,0.0499073187578816,9.275535038188794e-06,0.0395026017002134,5.023830043931385e-06,-35.936040516763555,0.0003453524645647,346.126992141329,0.0162744429861361,-1205.2504470076678,0.0319511066764247,512.7800243581149,0.0160190495445966,-0.2787421256560039,4.333594889743474e-05,0.0582538247506634,1.2416174772320938e-05,0.3369959504066673,3.098305069768126e-05,9.170131604895989,3.8914696603200007,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][Ring1][O][H][C][Branch1][C][H][=C][Ring1][O][H],"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",[H]Oc1c([H])c([H])c(O[H])c([H])c1[H]
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260009,[H]Oc1c([H])c([H])c([H])c(O[H])c1[H],110.036779432,0.0,14.0,0.0,8.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-24.028715948517,8.941978864292335e-07,-20.655888712558,0.0,-3.3728272359590044,8.941978862080017e-07,-23.915872880707,4.095689107518028e-06,-23.95403647352367,9.106434364070417e-06,-1.4953333333333336,0.0028867513459481,-0.063,0.0017320508075688,-0.1636666666666666,0.0172143351115671,1.5066666666666666,0.0005773502691895,0.8393333333333333,0.051858782605585,-6.445666666666668,0.0065064070986476,2.432,0.0226053091109148,0.009,0.2209321162710392,-0.2626666666666666,0.1516619046871472,-3.271333333333333,0.0302379452564711,0.1266728,1.5402921800751703e-05,0.0614735566666666,5.4869056246038735e-06,0.0413881533333333,1.2618372848097843e-06,2451.7533333333336,4.29046504860888,888.752,0.0,1481.254,0.0,4821.759666666667,4.290087450545956,21.0,0.0168226038412608,2.9810000000000003,0.0,4.968,0.0,28.949,0.0168226038412628,12.328333333333331,0.0253245598842963,28.007,0.0,39.987,0.0,80.322,0.025514701644347,-0.3785422333333333,6.057502235517308e-06,-0.2197322333333333,2.467738505866313e-05,0.15881,2.1281917206865324e-05,-0.2991372333333333,1.4477683976787272e-05,2370.555413333333,0.0072698727177832,76.799414,0.0001259325216188,-382.2889919202861,7.333744385970455e-06,-379.7569124227557,0.0,-2.532079497530352,7.333744406883572e-06,-1.342862489215026,0.0024601829842923,-0.1208310577569564,0.0006439116285279,-0.151777238065688,0.0172429729966582,1.356878215750682,0.0005077928395516,0.1240650177915158,1.6632781074328458e-05,0.0614140922170012,5.901697247981674e-06,0.0410792556255688,1.1230124060578856e-06,-35.93561719360907,0.0002260759898083,347.43272017707454,0.0061725922514936,-1207.7880515688828,0.0112841016519598,514.0075007521433,0.0053412640486883,-0.2946780909545647,7.379685051999139e-06,0.0683619384831211,1.941937843158407e-05,0.3630400294376859,2.5092286530056097e-05,9.878827457040646,4.321442434000001,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Ring1][O][H],"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",[H]Oc1c([H])c([H])c([H])c(O[H])c1[H]
260872,[H]Oc1c([H])c([H])c([H])c([H])c(O[H])c1=O,138.031694052,0.0,16.0,0.0,10.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.193995708443,8.359890110925792e-07,-26.216792034299,0.0,-3.977203674144006,8.359890094532424e-07,-30.070569931426665,4.5151301515412456e-06,-30.113066684068333,5.3109474687305855e-06,-3.544333333333334,1.5686606813882131,-2.387333333333333,1.7733517229622928,0.6473333333333333,1.5470282264177773,4.900666666666667,0.0041633319989324,-1.5543333333333331,1.0148252723170297,-7.725666666666666,0.0815618374813447,-0.8756666666666666,0.9814572498755784,-1.885,0.0675795827154918,2.846,0.0360138862107381,2.43,0.0345976877840122,0.0560845533333333,4.701131069574628e-06,0.0544282866666666,3.656587662468206e-06,0.0276221966666666,5.455578185039906e-07,3490.744333333333,0.26063256383918,888.752,0.0,1481.254,0.0,5860.751,0.2603977726484429,26.78333333333333,0.0020816659994671,2.9810000000000003,0.0,4.968,0.0,34.73233333333334,0.0020816659994689,19.441,0.0060000000000002,29.339,0.0,40.662,0.0,89.44200000000001,0.0059999999999895,-0.3795196333333333,3.879914088400461e-05,-0.2857584999999999,3.155011885878283e-05,0.0937611333333333,7.400225221747233e-06,-0.3326390333333333,3.5172764084337286e-05,3323.022848666666,0.0199413356205783,90.20773366666668,0.000349720364483,-495.46645607047685,6.5445830679113495e-06,-492.5316913782223,0.0,-2.9347646922544945,6.544583126744087e-06,-3.197632549201318,1.5379234353753517,-2.079180399767415,1.736310052211822,0.6097299425846713,1.495318020054763,4.471790000355743,0.0046740481516164,0.0545554974271831,4.423119948934376e-06,0.050957266674471,5.962665898177463e-06,0.0263476897745748,5.356308739939499e-07,-45.71207934481624,0.0001432554204117,502.91834982715335,0.0064873350814222,-1671.682840997746,0.0136387870636984,719.0173036165385,0.0072818045619876,-0.2852343470938833,4.119430864497402e-05,-0.001488828036888,5.267549280241293e-05,0.2837455190569952,1.158868692743954e-05,7.721112817267521,2.551371703586666,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][Ring1][O][H][C][Ring1][=N][=O],"InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)",[H]Oc1c([H])c([H])c([H])c([H])c(O[H])c1=O
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264460,[H]Oc1c([H])c([H])c2c([H])c(C#N)c(=O)oc2c1[H],187.02694302,0.0,19.0,0.0,14.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-39.047699122392,1.4454062829463872e-06,-33.809022545736994,0.0,-5.238676576655005,1.4454062816931306e-06,-38.91037693394367,1.960598588344673e-06,-38.95933770064633,3.288646337337582e-06,8.700999999999999,0.0115325625946706,-4.431666666666667,0.1185087901099886,1.9363333333333332,0.2292211450397484,9.957666666666666,0.0020816659994666,-15.983,0.0387427412556209,2.4456666666666664,0.1266188506239625,5.863,0.4794496845342591,1.6856666666666669,0.2047299033686414,4.453,0.2055164227014475,10.120666666666668,0.4637168676394386,0.0644455999999999,2.861492792232719e-05,0.01388707,2.1435717855941654e-06,0.0114252466666666,6.043453758683457e-07,5188.413,1.3994888352535888,888.752,0.0,1481.254,0.0,7558.418999999999,1.399488835253481,37.153,0.0052915026221269,2.9810000000000003,0.0,4.968,0.0,45.102,0.0052915026221269,30.043666666666667,0.0073711147958309,31.43533333333333,0.0005773502691908,41.567,0.0,103.04666666666668,0.0073711147958376,-0.4164489999999999,2.3192024491229168e-05,-0.3193577,2.7175724461356885e-05,0.0970912666666666,5.484827557312939e-06,-0.3679033333333332,2.50871148865661e-05,5908.678444666667,0.022681854032412,120.839339,0.0003125587944652,-663.7714977526884,1.4048578783898933e-05,-659.9459137930439,0.0,-3.8255839596444425,1.4048578824689796e-05,8.467710404922515,0.0110415465932879,-4.047824777036745,0.1064314003721876,1.7148625811914595,0.2080485256680304,9.54275871000076,0.0024395123114104,0.0604949934418935,2.617546321195257e-05,0.0133058166934656,2.239357784973585e-06,0.0109069715638805,6.999435701376395e-07,-61.560106135849935,9.282648148158315e-05,792.1299343551397,0.007141104307592,-2472.6006400974616,0.0146124261066312,1078.2692113054584,0.0075770985841451,-0.3205603756469413,2.591101789476167e-05,-0.0371773695956533,2.576296392829897e-05,0.2833830060512879,1.815095634085052e-05,7.711248330864016,2.641989293773334,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][S][H],"InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H",[H]Oc1c([H])c([H])c2c([H])c(C#N)c(=O)oc2c1[H]
264612,[H]Oc1c([H])c([H])c2c([H])c([H])c(=O)oc2c1O[H],178.02660867199998,0.0,19.0,0.0,13.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.598697142265,0.0004738738355786,-33.570991727404994,0.0,-5.027705414860006,0.0004738738355823,-38.45678305148133,0.0004834935807498,-38.50370025138367,0.0004397871653705,-3.741,1.4028242940582405,-5.4110000000000005,0.08162720134857,3.632,1.0902036507001802,7.590666666666667,1.1956924074917157,2.2346666666666666,1.496863832595782,-7.870333333333332,4.736282543655238,-4.112333333333333,2.3241136661818698,1.4456666666666669,2.0070511536414144,7.420666666666666,4.107058111755095,1.8776666666666664,1.1257932018507364,0.0562138433333333,0.0001234551725661,0.0209452133333333,7.602834822178539e-05,0.0152594766666666,3.1190899848085345e-05,4738.199333333334,12.85692678416357,888.752,0.0,1481.254,0.0,7108.205333333334,12.85692678416244,35.492,0.0529433659678009,2.9810000000000003,0.0,4.968,0.0,43.441,0.052943365967794,26.450000000000003,0.0891459477486207,30.875,0.0034641016151376,41.42,0.0,98.74566666666668,0.0931522051984572,-0.3935787666666666,0.0010670894167469,-0.2909276,0.0027794399201997,0.1026512,0.0038465469618867,-0.3422531666666666,0.0008562022560898,5173.579545333334,0.8731463814915857,112.492887,0.010528138059504,-646.7781185803921,0.0009175782575041,-643.1045698376506,0.0,-3.6735487427413696,0.000917578257586,-3.2159578652488388,1.287286852899801,-4.938720958540832,0.0804319203575869,3.1372116858511205,1.0042524600255414,6.752773771653694,1.0655231630837831,0.0509836188523252,3.226657011911103e-05,0.0207318939624488,0.0001667907615967,0.0147384715211174,8.146017834733313e-05,-59.31877743020512,0.0001918243847472,762.4631087481221,0.4178049838757955,-2394.027428824017,0.7395572299824764,1044.1145039923088,0.3208816064951187,-0.2997054108342512,0.0018724113193761,-0.0020946710715971,0.0031452703777842,0.297610739762654,0.0050176204375795,8.098404883977484,2.79328286368,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][C][H][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][#C][O][H],"InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H",[H]Oc1c([H])c([H])c2c([H])c([H])c(=O)oc2c1O[H]
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264924,[H]Oc1c([H])c([H])c2c([H])c([H])oc2c1[H],134.036779432,0.0,16.0,0.0,10.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.317684278508665,1.5354906373876087e-07,-24.242481455288,0.0,-4.07520282322067,1.535490635568567e-07,-28.19180643936633,1.353009921768855e-06,-28.231776000255337,2.459868788991681e-06,-0.3329999999999999,0.0,-2.001666666666667,0.0360185137579736,-0.449,0.1827539329262164,2.0843333333333334,0.0005773502691896,6.567666666666667,0.0035118845842847,5.146666666666667,0.0922893998969187,-3.144,0.0072111025509278,1.0016666666666667,0.545646711099163,-0.0296666666666666,0.0644230807500955,-3.423666666666667,0.0046188021535167,0.1177215999999999,1.0535653753318703e-06,0.03581892,1.0476163419893675e-06,0.02746286,6.337980751004535e-07,2833.572333333333,0.7869512903183034,888.752,0.0,1481.254,0.0,5203.578333333334,0.7869512903179873,24.35666666666667,0.0020816659994679,2.9810000000000003,0.0,4.968,0.0,32.30566666666667,0.0020816659994646,14.524333333333333,0.004932882862316,29.024,0.0,40.575,0.0,84.123,0.0051961524226965,-0.3743489666666666,4.450093631904677e-06,-0.2413057666666666,2.9838453937056533e-06,0.1330432,1.5394804318265e-06,-0.3078273333333333,3.695041722791661e-06,3525.3010476666664,0.0077851089479752,94.37395833333332,0.0001194417570749,-458.40895463262433,8.43942284761575e-07,-455.3531114306791,0.0,-3.055843201945152,8.439422996060393e-07,-0.1718695235818214,0.000546921737262,-1.9320435358906136,0.0353061716645326,-0.4362848708914646,0.1749194430532638,1.99346553452198,0.0003871319484294,0.1115375022960607,1.4689676721090757e-06,0.035838646682106,8.173650260442024e-07,0.0271234805659232,4.431729778332554e-07,-43.44829781432204,5.642487749347131e-05,487.21204233627344,0.0035123706171426,-1587.8358385583183,0.0069252815510728,685.6702555292441,0.003462918441807,-0.2811155051588936,7.686483379439681e-06,0.0466249351051467,9.227870987395636e-06,0.3277404402640405,4.815741669138251e-06,8.918276216200914,3.62029173248,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][C][H][O][C][Ring1][#Branch1][=C][Ring1][=N][H],"InChI=1S/C8H6O2/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,9H",[H]Oc1c([H])c([H])c2c([H])c([H])oc2c1[H]
265441,[H]Oc1c([H])c([H])c2c(c1O[H])OC([H])([H])C2=O,166.026608672,0.0,18.0,0.0,12.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.453766144169,0.0011326603733607,-31.777695356039988,0.0,-4.676070788129008,0.0011326603733613,-36.31811359031433,0.0011521406476239,-36.36362468875367,0.0010794632550555,-2.9090000000000003,1.011614551101357,-0.2406666666666666,0.1930189973379131,1.957,1.1866587546552718,3.542,1.4757076268692249,-14.893666666666666,6.883742320375839,3.1026666666666665,1.06164510705477,2.135333333333333,0.9985716465699058,-9.389333333333331,3.8239421195061687,-1.647333333333333,1.0947622268480646,12.758666666666665,5.890280242342747,0.0639380633333333,0.0004900087377112,0.0252892066666666,0.0001044221917665,0.01818353,1.4129851379259611e-05,4363.446333333333,18.08540229946094,888.752,0.0,1481.254,0.0,6733.452333333334,18.085402299460416,32.677,0.0329696830436743,2.9810000000000003,0.0,4.968,0.0,40.626,0.0329696830436734,24.18766666666667,0.1501243928658276,30.385666666666665,0.0028867513459462,41.212,0.0,95.78633333333332,0.1530108928584242,-0.3894112999999999,0.0009134842582113,-0.2829006333333333,0.0010191130179393,0.1065107333333332,0.000105662166045,-0.3361559666666666,0.0009662536640724,4324.545543666667,0.461991066655912,101.43295,0.0097645471477135,-608.6998607211289,0.0009477882217781,-605.3064703336889,0.0,-3.393390387439922,0.0009477882218109,-2.462701717574713,0.9126445166928422,-0.2504924277509736,0.1875558025023998,1.8560816464022127,1.1108127234797385,3.115193415158906,1.379994567053776,0.0633622485764331,0.000247243281232,0.02527505184425,0.0001270396951545,0.0181295204845648,4.502008010769718e-05,-55.57481574413731,0.0004091976166869,684.0478067956432,0.0273495582102488,-2187.163940525199,0.0297634838263842,949.999907751329,0.0054014630878837,-0.300501412349569,0.0003831166531136,0.0088119464825456,0.000807476327079,0.3093133588321147,0.0004243608250257,8.416849532524207,2.8983061690266654,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][=Branch1][=C][Ring1][Branch2][O][H][O][C][Branch1][C][H][Branch1][C][H][C][Ring1][#Branch2][=O],"InChI=1S/C8H6O4/c9-5-2-1-4-6(10)3-12-8(4)7(5)11/h1-2,9,11H,3H2",[H]Oc1c([H])c([H])c2c(c1O[H])OC([H])([H])C2=O
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268187,[H]Oc1c([H])c([H])c2c(nc(N([H])[H])n2[H])c1[H],149.058911844,0.0,18.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.413608314738337,0.0006801667735912,-26.892533381320003,0.0,-4.52107493341834,0.0006801667735912,-31.269651907851,0.0006325246865167,-31.312902159615334,0.0006150768121726,-3.2006666666666668,0.5748881050546559,-3.0623333333333336,1.822262696027478,1.058,1.2303401968561378,4.895666666666667,0.5774204129863556,11.972333333333331,5.0792701575456025,0.5686666666666665,6.514365382240494,-4.751333333333334,4.088109628340871,-2.8386666666666667,5.672520985711145,-0.6433333333333332,0.9511163616158296,-7.221333333333334,0.9961477467390738,0.1143787333333333,0.0003060861697844,0.0242132066666666,1.9015008107633373e-05,0.0199936833333333,3.565730406710459e-06,3855.489666666667,7.042471322861846,888.752,0.0,1481.254,0.0,6225.495666666667,7.042471322862168,30.749,0.0350285597762748,2.9810000000000003,0.0,4.968,0.0,38.698,0.0350285597762762,20.37966666666667,0.0391450294843851,29.757,0.0017320508075684,40.891,0.0,91.02766666666668,0.03743438704365,-0.3582179666666666,0.0006288986590328,-0.2222874999999999,0.0001724463684743,0.1359304666666666,0.0004726389460607,-0.2902527333333333,0.0003959529559598,4289.368220666666,1.220746679271692,103.08994633333332,0.0173478982108343,-509.91866381029126,0.0004832651597907,-506.6480751813394,0.0,-3.270588628951941,0.0004832651597925,-3.202304216782435,0.5220392666525294,-2.9928906979896346,1.634465121488555,1.0133004207602978,1.1133419422410256,4.780440758349699,0.5128332067824884,0.1117747728430497,0.0013304408751321,0.0241766494341231,1.4396803800393017e-05,0.0199030215032365,3.632447185371205e-05,-48.40406697511551,0.0005936214583428,578.6873160495326,0.064636746225918,-1839.634571993324,0.1208054335832333,799.4412650075137,0.0563094832707384,-0.2657720422163324,0.0010610536154595,0.0649624810299653,0.0002796282028382,0.3307345232462976,0.0007891655495371,8.999749405864303,3.698858300653333,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][Branch1][=C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Ring1][Branch2][H][=C][Ring1][#C][H],"InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)",[H]Oc1c([H])c([H])c2c(nc(N([H])[H])n2[H])c1[H]
269475,[H]Oc1c([H])c([H])c2nc(N([H])[H])sc2c1[H],166.020083812,0.0,17.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.22043239547,3.631671826192483e-07,-27.039683326507,0.0,-4.180749068963006,3.631671818786663e-07,-31.091342588579664,1.0360612314084008e-05,-31.13584628256133,2.0571306696046503e-05,2.134,0.0185202591774519,-1.4673333333333334,0.0620832774048964,0.3006666666666666,0.8839917043351331,2.7070000000000003,0.0091651513899116,9.171,0.2567255343747482,5.3453333333333335,0.280801234565187,-2.685666666666666,0.1059543927042825,1.5236666666666665,3.4978864094383244,0.3386666666666666,0.4272052590188155,-6.485333333333333,0.151196340343718,0.0890807033333333,8.657264772044298e-06,0.02153784,1.3811227316923334e-06,0.01734809,9.670056876760034e-07,4119.665333333333,4.758022313244523,888.752,0.0,1481.254,0.0,6489.671333333335,4.758022313244523,31.668000000000003,0.0173493515728946,2.9810000000000003,0.0,4.968,0.0,39.61666666666667,0.017039170558842,22.19,0.0307896086366821,30.26266666666667,0.0005773502691903,41.214,0.0,93.666,0.0307896086366779,-0.3672546999999999,7.771975295893094e-05,-0.2389725,9.448857073741026e-05,0.1282822,1.6885792844871785e-05,-0.3031136333333333,8.607603228154744e-05,5056.174043,0.0281213378593216,113.790647,0.0003653642018623,-852.6780451950148,9.964725171551697e-06,-849.5950943300473,0.0,-3.082950864967264,9.964725227579569e-06,2.109036573246701,0.0152347969208825,-2.1466498507525844,0.0603584992048306,0.2862175313675101,0.8947572182452584,3.1103561028989493,0.0092240576726517,0.0851145731290331,0.0001731532141061,0.0213889407607139,1.301109344532332e-05,0.0171346785966978,9.582788394062198e-06,-62.11322089863477,0.0002182583611889,660.1953697154103,0.0179263421626068,-2477.284150239841,0.0349420440316178,1026.5316283839802,0.0173011116301719,-0.2696687511307679,7.966989413273267e-05,0.0586937696961165,7.17604813391911e-05,0.3283625208268845,9.675122910994343e-06,8.935203899228688,3.4907382570800003,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][S][C][Ring1][Branch2][=C][Ring1][=C][H],"InChI=1S/C7H6N2OS/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H,(H2,8,9)",[H]Oc1c([H])c([H])c2nc(N([H])[H])sc2c1[H]
269503,[H]Oc1c([H])c([H])c2nc([H])n([H])c(=O)c2c1[H],162.042927432,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.191613878057666,0.0008847757542978,-29.454129777846003,0.0,-4.737484100211672,0.0008847757542947,-34.053680352866,0.0008383856104693,-34.097973574307,0.0007997303936356,0.0083333333333333,0.8239279903810365,2.1983333333333337,1.5167637697853062,0.216,0.2014646370954466,2.4346666666666668,1.2034867399906548,18.132666666666665,6.371945098110413,-0.5760000000000002,5.026353051666785,-16.612333333333336,5.617600051030097,0.0926666666666666,0.6354685935066606,-1.616666666666667,0.7104374239391766,-1.5206666666666668,0.7665144051701399,0.06179067,0.000108097628096,0.0264895433333333,4.4262274380483006e-05,0.0185410266666666,1.1920991289878483e-05,3953.960000000001,11.615549104540596,888.752,0.0,1481.254,0.0,6323.966333333333,11.61585822629302,30.784,0.0450333209967894,2.9810000000000003,0.0,4.968,0.0,38.73333333333333,0.0453247540901569,21.72866666666667,0.0812424355453052,30.354666666666663,0.0005773502691893,41.14,0.0,93.223,0.0815597940164188,-0.3890442999999999,0.0006712569627199,-0.2706468999999999,0.0003353552295701,0.1183973999999999,0.0003359500111623,-0.3298456,0.0005032548757836,4690.255559333334,1.231195686447351,107.63824033333331,0.0160754539697542,-567.8412478548247,0.000899237447151,-564.3979447352107,0.0,-3.4433031196139154,0.0008992374471517,-0.1443393171691813,0.7482361798956233,1.7821066572925297,1.348112810898603,0.1716799047492643,0.178627778843753,2.0719201623433734,0.8995619076605007,0.0606940566428923,0.0004107513134336,0.0264262875226683,7.622709147747482e-05,0.0184103576329421,7.474842777033982e-05,-53.131746333916766,0.0005461700961016,656.829928315658,0.1693734168917105,-2074.1975944949518,0.3062141745633442,902.6670825644612,0.1364888195153838,-0.2933710947447731,0.0008414096271291,0.0164393651440425,0.0003230601659469,0.3098104598888156,0.0005187089539053,8.43037634821852,3.22175901036,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][N][=C][Branch1][C][H][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C8H6N2O2/c11-5-1-2-7-6(3-5)8(12)10-4-9-7/h1-4,11H,(H,9,10,12)",[H]Oc1c([H])c([H])c2nc([H])n([H])c(=O)c2c1[H]
269527,[H]Oc1c([H])c([H])c2nnc3c(Br)c([H])nn3c2c1[H],263.96467288000014,0.0,20.0,0.0,15.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.643752888360666,0.0005364895060253,-36.346324128691,0.0,-5.297428759669671,0.0005364895060244,-41.50162706541434,0.0005086039135071,-41.552374948482,0.0004829065097105,6.125666666666667,1.134207359054478,1.655333333333333,0.9211657469388088,2.505333333333333,0.6345717716171538,6.936333333333334,0.4566840629289941,-2.1756666666666664,9.552639024548837,-7.254666666666666,2.472562301203619,2.1083333333333334,4.641214747599311,-8.832,0.7807579650570341,-7.404333333333334,3.4385116450774644,0.0673333333333333,4.933481664436722,0.0516570033333333,7.811025178126956e-05,0.0073516516666666,1.958719054177231e-06,0.00643574,3.1899999999981856e-07,5394.850333333333,9.371565575363324,888.752,0.0,1481.254,0.0,7764.856333333333,9.371565575363324,38.61966666666667,0.0421584313433697,2.9810000000000003,0.0,4.968,0.0,46.56866666666667,0.042158431343365,31.346,0.0554346462061408,32.85766666666667,0.0011547005383796,42.604,0.0,106.808,0.0537028863283924,-0.3763101333333332,0.0003471175353296,-0.3191131,0.0001828133747842,0.0571970333333333,0.0001643510369098,-0.3477243,0.0002540429688064,8323.129402666667,1.02477149700948,144.584147,0.0090441076397842,-3213.3537917666167,0.0006096762166763,-3209.6188768943034,0.0,-3.734914872313462,0.0006096762166445,4.15095490228287,1.0326666855912032,1.4020372787987485,0.8553052623235239,1.955494609848572,0.5972585187582365,4.94055554801972,0.2667828340176253,0.051170077257974,0.0003858307931463,0.0057306997124552,4.38507410334468e-05,0.0051537583179392,3.149775402445717e-05,-128.7534505683486,0.0001580949753991,1216.758101723127,0.1405515790469994,-6867.781294926329,0.2129111613394171,2566.434562231296,0.0719756441169683,-0.3032164105809438,0.0002870540395348,-0.0283050215722536,4.921676737600649e-05,0.2749113890086901,0.0003355899296264,7.48072377087107,1.5564113528466668,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][N][=N][C][=C][Branch1][C][Br][C][Branch1][C][H][=N][N][Ring1][#Branch1][C][Ring1][O][=C][Ring1][P][H],"InChI=1S/C9H5BrN4O/c10-6-4-11-14-8-3-5(15)1-2-7(8)12-13-9(6)14/h1-4,15H",[H]Oc1c([H])c([H])c2nnc3c(Br)c([H])nn3c2c1[H]
269528,[H]Oc1c([H])c([H])c2nonc2c1[H],136.027277368,0.0,14.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.777250302069003,7.616555341290057e-07,-25.080571507243985,0.0,-3.696678794825009,7.616555349313652e-07,-28.675299905844668,9.437703172259822e-07,-28.71494846936733,1.5659048132328412e-06,-4.361,0.0308058436014985,2.506,0.0529999999999998,-0.927,0.2641893260523597,5.12,0.0017320508075691,-3.922333333333333,0.0678257571526728,-3.665666666666666,0.0491358660586474,0.3369999999999999,0.1135033039166702,0.1046666666666666,0.2752386842966179,0.3833333333333333,0.2473971166633381,3.5850000000000004,0.0512152321092072,0.1217945333333333,2.1079215671629583e-06,0.0358432233333333,3.82714427913595e-06,0.0276933033333333,2.345300265066676e-06,2670.2586666666666,0.3473648418209508,888.752,0.0,1481.254,0.0,5040.264666666667,0.3473648418209801,22.42,0.0009999999999985,2.9810000000000003,0.0,4.968,0.0,30.368666666666662,0.0015275252316519,13.847666666666669,0.0050332229568465,28.981000000000005,0.0,40.618,0.0,83.44766666666666,0.005033222956842,-0.4060632666666666,3.2842249212493986e-05,-0.3116691666666666,2.0777471774343693e-05,0.0943940999999999,1.3721880337567265e-05,-0.3588662333333333,2.6628994223110303e-05,3010.419480333334,0.0077331599192097,85.80985166666666,0.0001537346198295,-490.36386008647065,5.204372126547902e-06,-487.7967602286289,0.0,-2.567099857841697,5.204372085223196e-06,-4.5830528990282255,0.0309489555187172,2.562857597505768,0.0547250919914045,-0.9591102653268428,0.2712648079274374,5.342676647900892,0.0021876201438524,0.1178460242018712,1.3229259252917874e-06,0.0333970427284656,2.984712632133624e-06,0.0260224165351622,1.869677111168761e-06,-45.10149051010675,0.0002038206711571,492.2286017281928,0.0154767480240505,-1641.4887643263366,0.0313866524030772,704.0035920954894,0.016118900913278,-0.3168843928550884,4.164343022057669e-05,-0.0254926028302355,1.4982804417725612e-05,0.2913917900248529,2.696194126239244e-05,7.929178555082282,2.56859561274,[H][O][C][C][Branch1][C][H][=C][Branch1][C][H][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][O][H],"InChI=1S/C6H4N2O2/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,9H",[H]Oc1c([H])c([H])c2nonc2c1[H]
269529,[H]Oc1c([H])c([H])c2nsnc2c1N([H])[H],167.01533278,0.0,16.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.472814853175667,0.0012397027899498,-27.458728352485,0.0,-4.01408650069067,0.0012397027899498,-31.355359869632,0.0014002402254049,-31.39924706539433,0.0014081441440964,-1.4666666666666668,0.7199668973871879,-1.586,1.1510052128465793,-0.2026666666666666,0.7758223593924921,2.5163333333333333,0.0766311511941021,-1.4056666666666668,2.174301343727068,-0.3533333333333335,5.138785102855863,2.1006666666666667,0.8144362058094748,0.2769999999999999,0.6316225138482636,0.7509999999999999,2.7764055899669997,-0.6943333333333332,1.3688039791487068,0.0719891033333333,0.0003816286977329,0.0261406233333333,5.871121216031232e-05,0.0191954766666666,1.3490030887040006e-05,3884.659333333333,20.4671465850354,888.752,0.0,1481.254,0.0,6254.665666666667,20.466880131894012,29.796000000000003,0.2918612684136106,2.9810000000000003,0.0,4.968,0.0,37.745,0.2918612684136106,20.956,0.0196977156035931,30.18166666666667,0.0023094010767613,41.231,0.0,92.36866666666668,0.0174737898961078,-0.3602707999999999,0.0067048464777353,-0.2956387666666666,0.0028858532054374,0.0646320333333333,0.0038190338363692,-0.3279547666666667,0.0047953274823867,4703.833639333333,2.87577826512945,108.302537,0.0335957009005568,-868.663641782627,0.0001309024189785,-865.8169187290222,0.0,-2.846723053604743,0.0001309024190161,-1.706052923164691,0.6763091122552745,-1.131750764475013,1.015865734906576,-0.179604031927763,0.7488037267845796,2.359547613881732,0.1857088618798693,0.0718059810005956,7.933980566387191e-05,0.022903170484443,0.0002335989902607,0.0173827660049881,0.0001383368289142,-62.96615326335236,0.0023818208987871,676.4918068553576,0.05907882915493,-2531.3633211706,0.0549400240087708,1049.1819209430598,0.1134151352475173,-0.2731067660871195,0.008723722924849,-0.0157063113326877,0.0024205463705684,0.2574004547544316,0.006303187335116,7.0042267345047415,1.7587281118466664,[H][O][C][C][Branch1][C][H][=C][Branch1][C][H][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][O][N][Branch1][C][H][H],"InChI=1S/C6H5N3OS/c7-5-4(10)2-1-3-6(5)9-11-8-3/h1-2,10H,7H2",[H]Oc1c([H])c([H])c2nsnc2c1N([H])[H]
269584,[H]Oc1c([H])c([H])c2oc(=O)c([H])c([H])c2c1[H],162.031694052,0.0,18.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.530525319174664,9.63774066224065e-07,-29.803384777028995,0.0,-4.727140542145672,9.637740695532602e-07,-34.39365598134267,4.330970287877743e-06,-34.438016386478004,2.3460694196533703e-06,4.093666666666667,0.0255408170059874,-4.167666666666666,0.0790337480658315,2.003,0.1984615831842526,6.178,0.0017320508075681,-15.813333333333333,0.0863790097959775,8.780333333333333,0.0836679946773762,9.626,0.2882516261879535,-5.047,0.3066610506732146,-0.9276666666666666,0.2249096114738837,6.187333333333334,0.2136219401965383,0.0922916533333333,5.256465859624365e-06,0.0203765033333333,6.589638331000641e-07,0.01669137,5.788782255355112e-07,3980.6373333333336,0.8015200143066687,888.752,0.0,1481.254,0.0,6350.643333333333,0.8015200143062243,31.018,0.0010000000000012,2.9810000000000003,0.0,4.968,0.0,38.967000000000006,0.0010000000000038,21.903666666666663,0.008621678104252,30.321,0.0,41.14,0.0,93.36433333333332,0.0080829037686543,-0.399269,1.0932977636510966e-05,-0.2968818333333333,1.468377789716922e-05,0.1023871666666666,1.0656609842353477e-05,-0.3480753999999999,1.176945198383089e-05,4668.9031116666665,0.0129326288640917,107.77765466666666,0.0001949726476534,-571.636498041374,2.76610778759206e-06,-568.1278903861457,0.0,-3.508607655228275,2.766107864125261e-06,3.4305725007718286,0.0240536811629002,-3.8675493071837104,0.0759462808736575,1.8359338674054904,0.1881096580536025,5.488646257812789,0.0016684001076059,0.0892548639442474,6.054539914581391e-06,0.0200168314450644,9.039483334759492e-07,0.0163501124064086,7.713315397915631e-07,-53.24901168584952,0.0001373048509388,647.6549034559588,0.0129479764830495,-2061.418729741297,0.0250745123909684,895.3851187565174,0.0122690062925498,-0.3011460412731666,8.666447008436915e-06,-0.0106920428594272,6.908847721603339e-06,0.2904539984137393,1.3705866350303315e-05,7.903659932435628,2.7860981470333326,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][O][C][=Branch1][C][=O][C][Branch1][C][H][=C][Branch1][C][H][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H",[H]Oc1c([H])c([H])c2oc(=O)c([H])c([H])c2c1[H]
269604,[H]Oc1c([H])c([H])c2oc(=S)c([H])c([H])c2c1[H],178.008850432,0.0,18.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.700343412579336,2.6115925448788068e-05,-29.182234697055,0.0,-4.518108715524339,2.611592544994053e-05,-33.56536855343767,3.143021594669456e-05,-33.611055136917,3.912749471247018e-05,-5.224333333333333,0.6882007943422708,4.168333333333334,1.384212531850992,1.3123333333333334,0.2057482280199111,6.928666666666667,0.183309392376204,-13.350333333333332,7.026019238041791,15.597666666666669,5.730978130592833,7.027,6.623465633639235,5.327333333333334,1.806563680951583,-3.877666666666667,1.4465975021868844,6.323333333333333,0.404239203112876,0.08954001,7.072000000000287e-05,0.0152060866666666,1.5790609023510669e-06,0.0129987066666666,5.008326400444088e-07,4256.751666666666,2.961251818629079,888.752,0.0,1481.254,0.0,6626.757999999999,2.961812114229665,32.10666666666666,0.0128970280814368,2.9810000000000003,0.0,4.968,0.0,40.05566666666667,0.0128970280814334,23.844000000000005,0.0168226038412631,30.89033333333333,0.001154700538378,41.42100000000001,0.0,96.15566666666666,0.0162583311976767,-0.3503664666666666,0.0001010052638892,-0.3088722666666666,0.0002378161965327,0.0414942333333333,0.0001370058514565,-0.3296193666666666,0.0001693660631098,5803.677065,0.3066538265883295,122.69841466666666,0.0039321350858383,-894.5357974477005,3.090548454180897e-05,-891.1231394849437,0.0,-3.412657962756612,3.090548452618712e-05,-4.200179506791264,0.6126412722684642,3.7789024129374753,1.245440967276152,1.0543663578267926,0.1868846464924323,5.85669530568467,0.2449656619695565,0.0865863789735269,0.0014054393560533,0.0141135223910966,2.606817086123562e-05,0.0121352340022403,8.119089806035441e-06,-65.95950011702477,0.0002054400901506,719.3208453311003,0.0365308766390286,-2651.2959672245884,0.0477301437376419,1103.4079691340542,0.0110485674829967,-0.2861121455941835,0.0003737646900327,-0.0258812176631139,0.0001807830972021,0.2602309279310696,0.0005545465592716,7.08124787230351,1.1291161809266668,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][O][C][=Branch1][C][=S][C][Branch1][C][H][=C][Branch1][C][H][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C9H6O2S/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5,10H",[H]Oc1c([H])c([H])c2oc(=S)c([H])c([H])c2c1[H]
269676,[H]Oc1c([H])c([H])c2sc(=O)oc2c1[H],167.98811498799998,0.0,15.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.49645544569367,7.605363234564069e-07,-28.576283376829,0.0,-3.920172068864668,7.605363266663258e-07,-32.391415753981335,2.454683276285561e-06,-32.434887120973336,5.575366321748555e-06,-6.114999999999999,0.0129999999999992,1.602,0.0292061637330205,-0.543,0.1981842576997476,6.347333333333334,0.0005773502691892,-9.863,0.0149999999999992,-1.8116666666666668,0.0597689997685533,2.9570000000000003,0.052848841046895,0.145,0.15523208431249,0.256,0.2098070542188703,6.906,0.0511175116765282,0.08633893,3.1599999999916417e-06,0.0219369633333333,1.0151026220701987e-06,0.0174924866666666,5.714309523769598e-07,3666.672666666667,2.5288656218415837,888.752,0.0,1481.254,0.0,6036.679,2.5294349171307653,28.231333333333332,0.0110151410945736,2.9810000000000003,0.0,4.968,0.0,36.18033333333333,0.0110151410945776,19.977666666666668,0.0145716619962626,30.267,0.0,41.249,0.0,91.493,0.0144222051018627,-0.3978944333333333,1.264607976148785e-05,-0.2702991666666667,3.0924639583036896e-06,0.1275952333333333,1.32613473423002e-05,-0.3340967999999999,6.3458647952807135e-06,4395.459015666667,0.0107572232630274,105.305471,0.0001914445089333,-892.3715887836494,3.171670005035358e-06,-889.4986344298669,0.0,-2.872954353782385,3.171670106313606e-06,-5.216933546529054,0.0141425948036927,1.9648624904824807,0.0309433194520797,-0.546050246254486,0.2049809910125421,5.603930142320047,0.0013449676367028,0.0855056154047518,5.518156318384586e-05,0.019142444647936,5.87390652804888e-06,0.0156904770894325,4.77257552362956e-06,-64.10574918222271,0.0001756649590756,664.0912989333038,0.0108759316488993,-2540.720950033814,0.0219601254046236,1048.370331778894,0.0112529342673721,-0.3022153380879855,2.18974481391628e-06,0.0332683366422019,1.3173212363953072e-05,0.3354836747301875,1.5312507874352818e-05,9.128980466553026,3.472044932326667,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][S][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][N][H],"InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H",[H]Oc1c([H])c([H])c2sc(=O)oc2c1[H]
269735,[H]Oc1c([H])c([H])nc2c1c(C([H])([H])[H])nc1nonc12,202.049075432,0.0,21.0,0.0,15.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-42.088681013724,0.0024273784532227,-36.45907447176899,0.0,-5.629606541955006,0.0024273784532224,-41.93310160527167,0.0023430082196264,-41.981946816470334,0.0023769505480337,3.4126666666666665,0.7285769234153204,-6.315666666666668,1.6381041887906078,0.483,0.094,7.282666666666667,1.14950482092653,-0.3759999999999999,5.544598001658912,3.561666666666667,0.676233933881858,-8.757,7.039211390489705,-1.1753333333333331,0.5624289584768314,0.89,0.4876648439245954,9.132666666666667,1.4945080572995693,0.03748886,0.0002721515642064,0.0185717,8.786711557802335e-06,0.0124493666666666,3.241234384201872e-05,5189.893666666667,3.314529579492994,888.752,0.0,1481.254,0.0,7559.900000000001,3.3148036140925576,38.242,0.0052915026221349,2.9810000000000003,0.0,4.968,0.0,46.191,0.0052915026221289,29.406666666666663,0.084476821278583,31.59933333333333,0.0098149545762243,41.797,0.0,102.80333333333331,0.0748954827298297,-0.3889805666666666,0.0028850512930159,-0.3185620666666667,0.0032773583117098,0.0704184333333333,0.0003922870929986,-0.3537713,0.0030812333942757,6804.837778666668,1.2497260353942743,128.306818,0.0137882874570982,-715.1649613907966,0.0010466646321599,-711.240877543704,0.0,-3.924083847092637,0.0010466646321759,3.0357005704183777,0.7059718055000227,-6.414640768415001,1.6499154306987922,0.4494053548729618,0.0960377172308523,7.190196922196411,1.236540198644542,0.0365820474373439,0.0005358699368404,0.0170483726103261,0.0001543940906179,0.0116544728095894,1.985439943205197e-05,-66.475304175972,0.0015690565676561,951.705887523428,0.6235400743314439,-2859.2119574932744,1.5242307752791613,1258.8284685814908,0.9011020534935642,-0.3425001584088192,0.0015049887344107,-0.0337055340552045,0.0031079745036784,0.3087946243536146,0.0016029857849706,8.402734041135949,1.9161841568066664,[H][O][C][=C][Branch1][C][H][C][Branch1][C][H][=N][C][=C][Ring1][Branch2][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][C][=N][O][N][=C][Ring1][Branch1][Ring1][=N],"InChI=1S/C9H6N4O2/c1-4-6-5(14)2-3-10-7(6)8-9(11-4)13-15-12-8/h2-3H,1H3,(H,10,14)",[H]Oc1c([H])c([H])nc2c1c(C([H])([H])[H])nc1nonc12
269836,[H]Oc1c([H])c2c(Cl)c(F)c([H])c([H])c2n([H])c1=O,212.99928430000003,0.0,19.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.18430959223934,0.0054698929798828,-37.349984323195,0.0,-4.83432526904434,0.0054698929798822,-42.05000544458333,0.0054667682421549,-42.099929796846666,0.0052626486723704,-1.503,0.4737224926051116,-0.7546666666666667,1.696832735814975,0.2463333333333333,0.0803637563416079,2.1670000000000003,0.6313343013016164,-16.986333333333334,4.193779242322292,20.043,7.365560331705931,9.387333333333332,3.7770637184635016,1.1696666666666666,0.5459801583696364,-2.7626666666666666,1.174318667710487,7.599333333333333,0.4174809376885767,0.0386813633333333,0.0003926968872213,0.0143718666666666,3.675192013124351e-05,0.0104783899999999,9.093618641663665e-06,5414.241999999999,59.11502622007342,888.752,0.0,1481.254,0.0,7784.248,59.11502622007362,38.57633333333333,0.2583647292749807,2.9810000000000003,0.0,4.968,0.0,46.52533333333333,0.2583647292749807,31.119,0.4208930980664793,31.994333333333334,0.0080829037686559,41.961000000000006,0.0,105.075,0.4295532563024156,-0.3986936666666666,0.0002833939719425,-0.2939095333333333,0.0007527270045197,0.1047841333333333,0.0004693331901041,-0.3463016,0.0005180606528197,6420.4338603333335,2.154893075392107,125.19922133333334,0.0357472294637325,-1110.3936287272948,0.00710846209993,-1106.7742557019062,0.0,-3.619373025388389,0.0071084620998971,-1.650361304351861,0.3018983178088048,-0.6166506794516429,1.6161533100753724,0.2541413893630119,0.0963299083504903,2.1840547958690824,0.5568106068533016,0.0362883972104657,0.0001340084600718,0.0141078354363551,9.901282748811772e-05,0.0101585136972776,6.184865001268968e-05,-79.95883462321976,0.001742088696785,954.9353038706078,0.9552263043842598,-3419.3275399945137,1.823600191598154,1433.9680581810264,0.8629170191581014,-0.298514532279481,0.0014990000501545,-0.0033618318584887,0.0008323983626133,0.2951527004209922,0.0006667931638821,8.031518192235788,2.8513229657866663,[H][O][C][=C][Branch1][C][H][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][Branch1][C][H][C][Ring1][S][=O],"InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)",[H]Oc1c([H])c2c(Cl)c(F)c([H])c([H])c2n([H])c1=O
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269838,[H]Oc1c([H])c2c(Cl)c([H])c([H])c([H])c2n([H])c1=O,195.008706112,0.0,19.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.962176468065,0.0055529099106448,-33.124127122893,0.0,-4.838049345172,0.0055529099106442,-37.82058692743733,0.0055468743087312,-37.86835147082667,0.0053423874886099,3.587,0.220841572173357,0.427,1.7892087636718084,-0.0303333333333333,0.0375410886008028,3.8996666666666666,0.1607928273690506,-5.000666666666667,2.3761292753832506,-15.987,8.049707385986151,1.245,2.126156391237484,0.2329999999999999,0.2010746130171584,0.289,0.0606300255648964,3.7556666666666665,0.2500006666657777,0.0395637733333333,0.0004034654317699,0.01846856,5.8032519331837336e-05,0.0125907033333333,1.3603092785589216e-05,4820.377333333334,59.99337348685532,888.752,0.0,1481.254,0.0,7190.383333333332,59.99337348685479,35.51666666666667,0.2612553029764807,2.9810000000000003,0.0,4.968,0.0,43.46566666666666,0.2612553029764852,27.289666666666665,0.422367533474501,31.540333333333336,0.0080829037686566,41.699,0.0,100.529,0.4304497647809838,-0.3901644,3.136941185293314e-05,-0.2834243333333333,0.0008045097036912,0.1067400666666665,0.0007740490703653,-0.3367943666666666,0.0004175618556972,6235.6004846666665,2.882154941108479,124.54423033333336,0.0438074673352993,-1011.2665078229824,0.0070165117399094,-1007.6622771305696,0.0,-3.60423069241286,0.0070165117400819,3.045237368895336,0.0599537624632737,0.3809656270872483,1.6687904659344186,-0.0236072075238248,0.0341899788008943,3.3584075686736043,0.0041285311864616,0.0366001333206884,0.0001437521065939,0.0185294085339894,7.290844403321628e-05,0.0123015672477419,4.838467024884376e-05,-72.74387723933124,0.0019023321100013,838.6436746747855,0.9385491052220278,-3048.9481888332534,1.7954119345350263,1271.7923089109293,0.8516581735905212,-0.2949471566556623,0.0006083091598567,0.004256576695737,0.0009110026353709,0.2992037333513993,0.000303065818461,8.141752469718268,2.9045466500933315,[H][O][C][=C][Branch1][C][H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][Branch1][C][H][C][Ring1][S][=O],"InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)",[H]Oc1c([H])c2c(Cl)c([H])c([H])c([H])c2n([H])c1=O
269839,[H]Oc1c([H])c2c(F)c([H])c([H])c([H])c2n([H])c1=O,179.038256652,0.0,19.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.139111267282,0.0055530962976963,-33.26094195217,0.0,-4.878169315111999,0.0055530962976941,-37.996480284076,0.0055403105094471,-38.043006106126334,0.0053269725066856,-3.341333333333333,0.7408544616409711,-1.2266666666666666,1.3286016458417222,0.1846666666666666,1.0530405183720772,3.871,0.0848704895708748,-12.975,6.748448784720825,8.341666666666667,3.5694025176958304,9.031666666666666,5.378116429878896,-8.982333333333333,3.7618586275049375,-1.2453333333333334,2.8455038803933013,3.943333333333333,1.373863287715824,0.0514191699999999,0.0007261196410372,0.0210405966666666,7.270984894313474e-05,0.01493031,2.4089672060864292e-05,4580.3983333333335,60.07145297338264,888.752,0.0,1481.254,0.0,6950.404666666666,60.0708756581206,34.639,0.2606856344335085,2.9810000000000003,0.0,4.968,0.0,42.588,0.2606856344335086,25.50333333333333,0.436779501961038,30.981000000000005,0.0121243556529846,41.437,0.0,97.92166666666668,0.4491963193675323,-0.3915194666666666,0.0004222964637944,-0.2828678333333332,0.0010081322598416,0.1086516333333332,0.0005871312999094,-0.3371936333333332,0.0007149198649731,5173.357532,2.7921887540595507,112.71751933333331,0.0444551831211326,-650.947395395593,0.0071751950052883,-647.2880989075728,0.0,-3.659296488020156,0.0071751950052553,-3.0013686179854058,0.566891527761449,-0.7384279776073318,1.2688560956986092,-0.0751345407760966,0.9722137502684144,3.387747598376601,0.0035600742017772,0.0502606881595332,0.0001845246039785,0.020750343965282,8.484245180742019e-06,0.0146868251233153,1.1504418638628428e-05,-59.48294043280947,0.0021185429050586,757.1282192869253,1.022744897412704,-2390.037275686806,1.9350965851173465,1041.4546779006955,0.9072092218800786,-0.2947524722489917,0.000639052265754,0.0089052570234069,0.0010320009551566,0.3036577292723986,0.0003947813583373,8.262951934322947,2.956563055286665,[H][O][C][=C][Branch1][C][H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][Branch1][C][H][C][Ring1][S][=O],"InChI=1S/C9H6FNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)",[H]Oc1c([H])c2c(F)c([H])c([H])c([H])c2n([H])c1=O
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269857,[H]Oc1c([H])c2c([H])c([H])c([H])nc2n([H])c1=O,162.042927432,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.18660912572167,0.0062142652172099,-29.454129777846003,0.0,-4.73247934787567,0.0062142652172103,-34.04878775824434,0.0061928851847813,-34.092954489438,0.0059518901515376,3.2633333333333336,0.240585397173921,3.587,1.822984092086379,0.1149999999999999,0.2809288166066272,4.9526666666666666,1.4009405174144025,-8.155,4.133353723067989,-8.851,7.408887838265605,4.319666666666667,3.755770804153701,-0.2563333333333333,0.8809042702435568,0.062,0.1908428673018722,3.835333333333333,0.3780216043208816,0.0768467233333333,0.0015232587607275,0.0238305566666666,6.754714822502425e-05,0.01818872,4.5016071574491936e-05,3922.367,65.93863156754142,888.752,0.0,1481.254,0.0,6292.373333333333,65.93805422010381,30.645666666666667,0.280307569168822,2.9810000000000003,0.0,4.968,0.0,38.59466666666667,0.280307569168822,21.554666666666662,0.4881499086687751,30.262,0.0190525588832599,41.14,0.0,92.95666666666666,0.5072024579330573,-0.3891402666666666,0.0015462379193815,-0.2877143333333332,0.0010596893900259,0.1014259666666666,0.0004865935915456,-0.3384273333333332,0.0013029279386571,4703.055167333334,4.388711611729171,107.80300566666666,0.0661382227787616,-567.8382054817495,0.0077556151851463,-564.3979447352109,0.0,-3.440260746538608,0.0077556151851297,2.845620172612327,0.1007383028462527,3.4633783161618155,1.689524376053239,0.1136449834513014,0.2640757580296918,4.582066272388847,1.2647402527494838,0.0738210687039213,0.0025968198475806,0.0230375702086751,1.7259835435642664e-05,0.0175556933228584,0.0001548314299253,-53.125875307642666,0.0022000125630128,658.1476685461597,1.0781651390003215,-2076.3837527374653,2.036889483618208,903.532573589523,0.9530786874165909,-0.2953990647354227,0.0011891048776274,0.0015692999401038,0.0010639156002142,0.2969683646755265,0.0001258935428661,8.080924958531622,2.759942549353333,[H][O][C][=C][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][=Branch2][N][Branch1][C][H][C][Ring1][#C][=O],"InChI=1S/C8H6N2O2/c11-6-4-5-2-1-3-9-7(5)10-8(6)12/h1-4,11H,(H,9,10,12)",[H]Oc1c([H])c2c([H])c([H])c([H])nc2n([H])c1=O
269859,[H]Oc1c([H])c2c([H])c([H])nc([H])c2n([H])c1=O,162.042927432,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.177627219985,4.868626174828325e-07,-29.45412977784599,0.0,-4.723497442139009,4.868626199310239e-07,-34.03986629075033,7.187510077393618e-06,-34.08425191793034,2.5087297295614083e-06,0.9846666666666666,0.1995428107783724,-3.716666666666667,0.0588245980295091,0.7566666666666667,0.0125830573921179,3.9226666666666663,0.0011547005383791,6.382000000000001,0.1765531081572908,-1.4240000000000002,0.1510099334481013,8.042666666666667,0.0546015872785155,-3.792333333333333,0.8805023187552282,17.347333333333335,0.2867914457115712,-14.424333333333331,0.1224023420255237,0.0766176566666666,1.965002120446456e-06,0.0233580433333333,1.8194596267413605e-06,0.0179007466666666,9.798639361324569e-07,3976.836333333333,2.349708563489076,888.752,0.0,1481.254,0.0,6346.843000000001,2.3492745688830587,30.827,0.0070000000000001,2.9810000000000003,0.0,4.968,0.0,38.776,0.0069999999999978,21.977,0.0194679223339327,30.30033333333333,0.0005773502691877,41.14,0.0,93.41733333333332,0.0198578280114881,-0.3813438666666666,3.53236936535881e-05,-0.2894798999999999,1.5554099138126145e-05,0.0918639666666666,1.983490189875719e-05,-0.3354118666666667,2.5436653343793575e-05,4703.373037,0.0143782327495758,107.82135633333333,0.0001794890897318,-567.8239176429556,1.171192317713524e-06,-564.3979447352109,0.0,-3.425972907744684,1.1711923276013425e-06,0.9084333607864798,0.1810286956840356,-3.3340679879474577,0.0512301004438142,0.1501499324882445,0.0113890570910003,3.462295309179481,0.0008323056473011,0.0743728918183724,2.8093671149443647e-06,0.0229415761452381,1.5535926675014893e-06,0.0175331848022858,7.565142218447329e-07,-53.12288351576126,0.0003733779636956,655.8227562723017,0.0171157764384389,-2071.573327153738,0.0334347679603201,901.058589910454,0.0166931114299691,-0.3041355121416145,3.451775218211112e-06,-0.0015856725617583,1.181189416323185e-05,0.3025498395798561,1.4231129439627965e-05,8.232804704743298,2.4997471425533337,[H][O][C][=C][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=N][C][Branch1][C][H][=C][Ring1][=Branch2][N][Branch1][C][H][C][Ring1][#C][=O],"InChI=1S/C8H6N2O2/c11-7-3-5-1-2-9-4-6(5)10-8(7)12/h1-4,11H,(H,10,12)",[H]Oc1c([H])c2c([H])c([H])nc([H])c2n([H])c1=O
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270945,[H]Oc1c([H])nc2c(O[H])c([H])c([H])c(O[H])c2c1O[H],193.037507704,0.0,21.0,0.0,14.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-42.04168447926234,0.0005403100961611,-36.57029865261999,0.0,-5.471385826642343,0.0005403100961635,-41.88270443325767,0.0005504126450728,-41.93181976544034,0.0005072272545188,1.8176666666666663,3.4491189213092284,3.116,2.7600240940977314,0.294,0.2698073386696515,4.771333333333334,2.2562848519930574,11.411666666666669,8.348784482386243,-2.842,1.642014616256506,-6.881,7.248633250482466,-0.4426666666666666,0.3056310411809201,-0.176,0.5226585883729455,-4.530333333333333,1.0996137200550624,0.0352940599999999,0.0001397892939391,0.02252075,8.855123319299241e-05,0.0137480966666666,1.1931405337736084e-05,5465.722333333334,15.42072891705657,888.752,0.0,1481.254,0.0,7835.728333333333,15.42072891705657,40.846,0.0606217782649099,2.9810000000000003,0.0,4.968,0.0,48.795,0.0606217782649119,30.341,0.0900888450364409,31.369333333333334,0.0005773502691903,41.661,0.0,103.372,0.090945038347346,-0.3616251333333333,0.003589704266835,-0.2615235999999999,0.0016965438721117,0.1001015333333333,0.0052862479381252,-0.3115743333333333,0.0009465949309674,6068.150733333333,1.3672579845763857,121.41204433333333,0.0155160027176255,-702.0751046368026,0.0019172455226974,-698.1294792392458,0.0,-3.9456253975568334,0.0019172455226481,1.446119818187643,3.3962117115412824,2.805838815632235,2.594659610920901,0.2674349776463461,0.2497138251983435,4.49728723314416,1.7446357720870491,0.0350732854669315,0.0003439045157539,0.0223518127184704,3.811933809474784e-05,0.0136516247723272,6.617994558291286e-05,-64.40127145101975,7.983928826848785e-05,881.0026538205858,0.1967525311780532,-2706.340192808538,0.392975188225553,1187.6749213140822,0.1943825149132643,-0.2631923185531237,0.0052519991328355,0.0253259190229137,0.0021834966766651,0.2885182375760375,0.0074354934485234,7.850985169976587,2.723902864146667,[H][O][C][=C][Branch1][C][H][N][=C][C][Branch1][Ring1][O][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][Ring1][O][H][C][Ring1][N][=C][Ring1][P][O][H],"InChI=1S/C9H7NO4/c11-4-1-2-5(12)8-7(4)9(14)6(13)3-10-8/h1-3,11-13H,(H,10,14)",[H]Oc1c([H])nc2c(O[H])c([H])c([H])c(O[H])c2c1O[H]
271001,[H]Oc1c([H])oc(C([H])([H])O[H])c([H])c1=O,142.026608672,0.0,16.0,0.0,10.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.14258553433367,0.0006960915107163,-28.19110261331,0.0,-3.951482921023673,0.000696091510717,-32.019979915893664,0.0005469702558695,-32.064373154741,0.0004583525044427,-2.461,1.4826358285162275,-2.501,0.231064925940741,-1.8223333333333336,0.4697077105321279,4.027666666666667,1.26108894743128,-1.948,7.864561526239083,-1.593333333333333,3.24328172278224,0.0716666666666667,4.438472973144405,-0.895,4.804185362785246,-2.3546666666666667,2.159171214455522,1.8763333333333327,3.681926986420743,0.1011728033333333,0.004496209461539,0.0294761733333333,0.0008512789542995,0.0233022999999999,7.487476143534548e-05,3985.119666666667,30.7425387099594,888.752,0.0,1481.254,0.0,6355.126333333334,30.742846344041816,28.024666666666665,0.1140190042639083,2.9810000000000003,0.0,4.968,0.0,35.97366666666667,0.114019004263909,23.154333333333337,0.1697419610271202,29.532333333333337,0.0188237438713247,40.747,0.0,93.43366666666668,0.1884206287361759,-0.4010189333333333,0.0049724863562742,-0.2793213,0.0056167989718343,0.1216976333333332,0.0006562973894,-0.3401701,0.0052943035160443,3049.9138516666667,0.6457781155051875,84.13075233333333,0.0045223578289797,-532.5454679046549,7.9256351957594e-05,-529.7102713257656,0.0,-2.835196578889357,7.925635190954397e-05,-2.492858668550357,1.3919932251706597,-2.059675779565743,0.2540595405874921,-1.5194263013248197,0.441386894649008,3.6254641307023694,1.276293833926675,0.1006102892561245,0.0046517521922155,0.0285863864045601,0.0006167605773314,0.0227479494879782,0.0002093373543374,-48.03860137609573,0.00049196358519,521.7976273125483,0.2005895334064618,-1761.4378406309288,0.1674181326933644,755.1400053722218,0.0699015738837988,-0.3161127473701821,0.0049179142947452,0.0159857707078462,0.0057911369833953,0.3320985180780283,0.0009144513335019,9.03686561482846,3.311562979686665,[H][O][C][=C][Branch1][C][H][O][C][Branch1][#Branch2][C][Branch1][C][H][Branch1][C][H][O][H][=C][Branch1][C][H][C][Ring1][=N][=O],"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",[H]Oc1c([H])oc(C([H])([H])O[H])c([H])c1=O
271030,[H]Oc1c([H])oc([H])c([H])c1=S,127.99320036800002,0.0,12.0,0.0,8.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-24.089175818316,0.0068591337155877,-21.222083683723,0.0,-2.867092134593,0.0068591337155883,-24.002349760896,0.007067558574806,-24.041601191838332,0.0067273394371082,-0.6803333333333333,1.2273130543318331,-5.002,1.4749227098394002,-0.5733333333333334,0.2976983932327034,5.240666666666667,1.14459701787718,9.831,4.315139279328072,-4.486,3.382811995958392,-12.215666666666666,3.919809986891372,-0.403,0.4225079880901662,-1.7163333333333333,0.968990368029184,2.3846666666666665,0.4063610873759114,0.1023656333333333,0.0026482769876531,0.0529051799999999,0.0001765282138922,0.0348744733333333,0.0002269864159665,2516.4453333333336,91.6782375285071,888.752,0.0,1481.254,0.0,4886.451666666667,91.67766020320002,19.765,0.3386340207362525,2.9810000000000003,0.0,4.968,0.0,27.714,0.3386340207362525,13.634666666666666,0.6873575003834141,28.538,0.0285832118559114,40.439,0.0,82.61166666666666,0.7159394760266666,-0.3450934666666667,0.0114583251159727,-0.2985561999999999,0.004214689754893,0.0465373,0.0072436098818199,-0.3218248333333333,0.0078365499407158,2674.497382333333,2.3342210894539086,82.82524266666667,0.0283094104730747,-741.0380125943278,0.0104684827651682,-738.9257559704387,0.0,-2.112256623889228,0.0104684827650205,-0.7063120035586553,1.26979233107927,-4.299413101133735,1.2268558561140217,-0.4958063962729868,0.2486956703288546,4.571039062940192,0.8260028356710208,0.1023379725611297,0.0026361026086452,0.047251367838367,0.0009677345845475,0.0323257770695379,0.0007158412442907,-50.49206285336877,0.0015700645498806,415.270799112103,1.392021708832808,-1840.3192436857764,2.5254643429711345,734.5068377392058,1.1244446497126703,-0.2848289850178738,0.0116732048824912,-0.0131726749611303,0.0056782069737762,0.2716563100567433,0.0059949991369959,7.392148515478066,1.2663450852200002,[H][O][C][=C][Branch1][C][H][O][C][Branch1][C][H][=C][Branch1][C][H][C][Ring1][=Branch2][=S],"InChI=1S/C5H4O2S/c6-4-3-7-2-1-5(4)8/h1-3,6H",[H]Oc1c([H])oc([H])c([H])c1=S
271164,[H]Oc1c2c([H])c([H])c([N+](=O)[O-])c([H])c2nn1[H],179.03309102,0.0,18.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.401038944677,0.0015153099642743,-33.6407817542,0.0,-4.7602571904770015,0.0015153099642716,-38.269506984468336,0.0014304890524365,-38.316470789074,0.001357233484166,-8.284,1.0583132806499225,1.8623333333333327,0.91769784424577,-0.488,0.8123324442615842,8.573333333333332,0.928090692407446,-9.266,7.254718395637421,2.3236666666666665,3.717517630534297,3.2293333333333334,5.59231207402925,-1.7593333333333334,3.788533533352098,-1.7813333333333334,1.1177541470884076,6.036666666666666,1.6633088508552265,0.0773576833333333,0.0001431497175454,0.0160158866666666,6.973817701470577e-06,0.0132691299999999,3.204684071790703e-07,4590.396333333333,29.736502573997285,888.752,0.0,1481.254,0.0,6960.402666666666,29.73707988914397,33.28733333333333,0.0967074626558544,2.9810000000000003,0.0,4.968,0.0,41.23633333333333,0.0967074626558544,26.44333333333333,0.1556031276463733,30.96333333333333,0.001154700538377,41.437,0.0,98.844,0.1541557653803519,-0.3952533,0.0014776128823207,-0.3177710333333333,0.0014940093451291,0.0774822999999999,1.6431981012585354e-05,-0.3565121666666666,0.0014858109480459,4909.955207666667,3.287283401125159,108.53289233333334,0.0389290003125298,-658.8542418036568,0.0027569511100871,-655.5964485856905,0.0,-3.2577932179663094,0.0027569511099886,-7.251199241122723,1.0143246721165398,1.7648880379957472,0.8138909848660759,-0.3504993140742261,0.7350836038000014,7.536188140732265,0.8756588530611088,0.0758871658808048,0.000814572103348,0.0157294428484656,6.472388291896621e-05,0.0130289800394431,2.0099174316102587e-05,-60.00342416346794,0.0003742077236806,755.7423784857568,0.1786483229712175,-2395.963670464985,0.2351236517168521,1041.3794631564915,0.0534535174039679,-0.2937782463720875,0.0015922299040871,-0.024280085191834,0.0017199070954242,0.2694981611802534,0.0001277328137186,7.333422263140348,2.1084018582199997,[H][O][C][=C][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][H][C][Ring1][N][=N][N][Ring1][#C][H],"InChI=1S/C7H5N3O3/c11-7-5-2-1-4(10(12)13)3-6(5)8-9-7/h1-3H,(H2,8,9,11)",[H]Oc1c2c([H])c([H])c([N+](=O)[O-])c([H])c2nn1[H]
271756,[H]Oc1c2nc(S[H])nc-2nc(S[H])n1[H],199.982652748,0.0,16.0,0.0,12.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-35.00993026339567,0.0014579110654213,-31.024230248864985,0.0,-3.9857000145306727,0.0014579110654247,-34.906000481702,0.0014374210199017,-34.954827426702,0.0015852273679955,-6.340333333333334,0.6177777378097506,5.066999999999999,1.140875102717208,-1.5536666666666663,0.6313321893689038,8.347333333333333,0.0618088451059666,1.1416666666666666,3.559696944029552,3.638,3.126582639240486,-4.248,4.669550299547056,-0.3886666666666666,0.3106868734487077,0.842,0.9213376145583116,3.106333333333333,1.1103964757388836,0.0537928066666666,0.000218894517367,0.0137242766666666,1.74917733044236e-05,0.0109345366666666,2.003505261618453e-06,5075.919000000001,13.779914985223844,888.752,0.0,1481.254,0.0,7445.925666666667,13.779531716765268,34.85333333333333,0.1408876621047168,2.9810000000000003,0.0,4.968,0.0,42.80233333333334,0.1408876621047209,29.326,0.315233246977536,31.67,0.0026457513110627,41.769,0.0,102.765,0.3127027342381233,-0.3772468666666667,0.0024355903315897,-0.2867885666666667,0.0012290360952117,0.0904583333333333,0.0012064980121547,-0.3320177333333333,0.0018322840973313,6056.615499,5.18609506240566,123.527452,0.0516897685523951,-1282.766357145552,0.0064985767363322,-1280.0106716782998,0.0,-2.75568546725223,0.0064985767363486,-6.4621841195599545,0.7241526376439278,4.424945444275321,0.6818458900075197,-1.5370392794537704,0.6408300876505593,8.034447768304174,0.3537385176758476,0.0489770804527154,0.0015741391529309,0.0136845829485235,1.773062430909862e-06,0.0106963871821624,7.29160839533266e-05,-82.60128106483165,0.0018790718282828,844.5884353192596,0.1487771751967877,-3438.896351223148,0.1612620804439856,1394.1503796149443,0.0053935151725441,-0.2828171932693045,0.0033078512867682,0.0137036691888838,0.0011965814794079,0.2965208624581883,0.0021117331764328,8.068747796694746,2.4614978916666663,[H][O][C][=C][N][=C][Branch1][Ring1][S][H][N][=C][Ring1][#Branch1][N][=C][Branch1][Ring1][S][H][N][Ring1][=N][H],"InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",[H]Oc1c2nc(S[H])nc-2nc(S[H])n1[H]
271757,[H]Oc1c2nc(S[H])nc-2nc2n1C([H])([H])C([H])([H])S2,225.998302812,0.0,20.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.336982616538336,2.853874518972787e-06,-35.39778851946699,0.0,-4.939194097071341,2.853874519271861e-06,-40.19422599516,5.3115597379211314e-06,-40.24537622135967,1.7869356522803807e-05,-6.707999999999999,0.0459673797382451,-6.258333333333333,0.2120055030732298,-2.3323333333333336,0.7671977146298947,9.489,0.0036055512754633,-1.5633333333333332,0.1336874464313434,-10.021,0.2878350221915324,-5.5776666666666666,1.023856109682085,-2.033333333333333,1.2118157175632496,-5.001333333333333,1.6097491523008585,7.140666666666667,1.1576019753496154,0.0494887466666666,9.35205503262827e-06,0.0106149366666666,8.738611636485735e-07,0.008790937,1.2538504695539648e-06,5687.014,4.436806621884978,888.752,0.0,1481.254,0.0,8057.020666666666,4.437285807036837,39.488,0.0072111025509318,2.9810000000000003,0.0,4.968,0.0,47.437000000000005,0.0072111025509313,33.29666666666667,0.0485008590989175,32.225,0.0,42.133,0.0,107.65466666666669,0.0485008590989246,-0.3728550999999999,1.1699145267973248e-05,-0.2810758333333333,2.574205379013164e-05,0.0917792666666666,1.8358739971286105e-05,-0.3269654666666666,1.7811887416326718e-05,8144.499017000001,0.0954897778191563,141.697891,0.0014790010141956,-1360.116348004805,3.432557761457562e-05,-1356.6118561848814,0.0,-3.504491819923411,3.432557752576207e-05,-6.7239176954348,0.039857843603603,-5.425059549681277,0.1715435869848451,-1.991319703303626,0.6675623212095441,8.884000031375301,0.0034851711925723,0.0432676437312716,9.558645038209856e-05,0.0101618588281043,1.4978738207601983e-06,0.0082741408779037,2.60821656482835e-06,-90.57038738134024,0.0001187018575719,1075.9783188929498,0.0254178407644836,-4003.502190169897,0.05001019524869,1657.989266103357,0.0244435257980093,-0.2785234611318043,2.1478228620520976e-05,0.0166633525342612,2.8006278489973764e-05,0.2951868136660656,2.6460400042568767e-05,8.032446461392778,2.497442336973333,[H][O][C][=C][N][=C][Branch1][Ring1][S][H][N][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][S][Ring1][=Branch2],"InChI=1S/C7H6N4OS2/c12-5-3-4(9-6(13)8-3)10-7-11(5)1-2-14-7/h12H,1-2H2,(H,8,13)",[H]Oc1c2nc(S[H])nc-2nc2n1C([H])([H])C([H])([H])S2
271847,[H]Oc1c2nnnc-2nc2n1C([H])([H])C([H])([H])S2,195.02148078,0.0,18.0,0.0,13.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.289074240766666,1.993019082411024e-06,-32.670376675042995,0.0,-4.618697565723672,1.993019082411024e-06,-37.159854927815,8.496710555167147e-06,-37.20715396710267,3.057227985749807e-05,12.184333333333331,0.0064291005073284,-3.3703333333333334,0.10290934521866,-4.181666666666666,0.0776938435999494,13.316666666666668,0.0065064070986474,-17.763666666666666,0.7654360413080448,-4.672999999999999,0.5954737609668458,3.9343333333333335,2.9050811233652905,4.893666666666667,2.2126295065675445,-5.224333333333333,2.086681655963202,13.829666666666666,2.1543473102852597,0.0508876766666666,6.731673887919611e-06,0.0196396966666666,2.8104151532018217e-06,0.0143175933333333,2.7226886221781435e-06,4619.6393333333335,8.354321656085103,888.752,0.0,1481.254,0.0,6989.645666666667,8.35411906387094,33.06333333333333,0.0127410099024119,2.9810000000000003,0.0,4.968,0.0,41.01233333333334,0.0127410099024116,26.755333333333336,0.0820325138791526,31.101333333333333,0.0005773502691913,41.693000000000005,0.0,99.54933333333334,0.0820325138791424,-0.3584245333333333,3.176434059340363e-05,-0.2998989999999999,6.61820972771747e-05,0.0585254999999999,6.980916845224436e-05,-0.3291617666666667,3.839379290112742e-05,5895.3898223333335,0.0975777103511918,119.052346,0.0012819063928512,-977.9934682542432,2.220524716549358e-05,-974.861752033554,0.0,-3.131716220689213,2.22052472572722e-05,12.696546947343,0.0242887474191955,-2.888043502279157,0.1073730094277156,-4.054105271725363,0.1124432765330122,13.63801165406048,0.0048372996369284,0.0447625757433227,4.565933463516139e-06,0.0187020455327902,4.3184484997243376e-06,0.0133225367803673,3.712098490010023e-06,-72.60488088215469,0.0003293315842384,886.232413441989,0.021511654075011,-3095.7493119688147,0.0438286111269444,1304.1384516961225,0.0221045428279716,-0.3072647541583768,4.903411764084899e-05,-0.0038978702038756,7.442593604221597e-05,0.3033668839545012,7.65445034461628e-05,8.255037626039515,1.5925607906999997,[H][O][C][=C][N][=N][N][=C][Ring1][Branch1][N][=C][N][Ring1][=Branch2][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][S][Ring1][=Branch2],"InChI=1S/C6H5N5OS/c12-5-3-4(9-10-8-3)7-6-11(5)1-2-13-6/h12H,1-2H2",[H]Oc1c2nnnc-2nc2n1C([H])([H])C([H])([H])S2
271849,[H]Oc1c2nnnc-2nc2sc([H])c([H])n12,193.005830716,0.0,16.0,0.0,13.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.25486187608566,1.3685592296257485e-06,-31.88341114717099,0.0,-4.371450728914673,1.3685592300850356e-06,-36.14946552262433,2.729564900785936e-06,-36.195583977746,1.6919974645465916e-06,11.279333333333334,0.0185831464863559,5.230666666666667,0.0290918086982119,0.3006666666666666,0.4800513861383313,12.444,0.0,-14.915333333333336,0.0298719489376472,-0.986,0.0680220552468095,2.162666666666667,0.0061101009266077,0.092,1.1055980282182127,-0.7886666666666667,0.0177857620959387,12.752666666666668,0.0306648550189515,0.0527788733333333,1.4797409683450068e-06,0.02026908,8.742997197745417e-07,0.01464494,5.220153254454181e-07,4303.067,0.3358586012000686,888.752,0.0,1481.254,0.0,6673.073666666667,0.3364020412141382,31.68466666666667,0.001154700538378,2.9810000000000003,0.0,4.968,0.0,39.63366666666667,0.0011547005383755,24.391333333333336,0.0032145502536628,31.011,0.0,41.662,0.0,97.06433333333332,0.0032145502536647,-0.3609042666666666,6.702487100579298e-06,-0.3136707666666666,1.892256148982659e-05,0.0472335333333333,2.5019259248324447e-05,-0.3372874999999999,6.677574409913826e-06,5651.651709999999,0.0151189757922824,118.59009666666668,0.0002253094168755,-976.7662086391482,2.979461340244009e-06,-973.8567665348952,0.0,-2.9094421042527,2.979461305265669e-06,11.736913579679172,0.0184868469964058,5.063797913456319,0.0303285979722176,0.2900884080020999,0.4922881441684151,12.792331573554904,0.0001644984768259,0.0471303069099133,1.694360846729911e-06,0.0200921538804038,6.818248490552003e-07,0.0140868513948262,4.4262222175515786e-07,-72.16203229326192,0.0001382186804908,858.5554053437505,0.0153658571641106,-3038.6088896053966,0.0297841578807345,1275.4573353384883,0.0145593982233167,-0.3114482109469359,1.9735396000394897e-05,-0.0225287038511665,1.8060854112316494e-05,0.2889195070957693,1.2599196870038042e-05,7.861904275385819,1.2852905689466658,[H][O][C][=C][N][=N][N][=C][Ring1][Branch1][N][=C][S][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][=C][Ring1][#Branch1],"InChI=1S/C6H3N5OS/c12-5-3-4(9-10-8-3)7-6-11(5)1-2-13-6/h1-2,12H",[H]Oc1c2nnnc-2nc2sc([H])c([H])n12
272222,[H]Oc1nc(-c2nn([H])c([H])c2[H])sc1C([H])([H])[H],181.030982844,0.0,19.0,0.0,12.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.636566915745,0.0012097088462359,-30.038990251721987,0.0,-4.597576664023012,0.0012097088462348,-34.48967880346933,0.0011884449733485,-34.539060032973005,0.001268968675845,2.81,0.0850705589496156,0.283,0.4221279426903649,-0.2813333333333333,0.51202180943133,2.888666666666667,0.1059732670692628,13.87,0.4208990377750937,0.1633333333333333,1.1860798174378202,-7.278666666666666,0.2653042278843924,-2.7496666666666663,1.638898817295727,0.3389999999999999,0.264204466275648,-6.591333333333334,0.5618899655033299,0.07322651,4.469501985680823e-05,0.01644033,3.0010123291982725e-05,0.0134598066666666,2.1575637495467957e-05,5160.868666666666,10.447503354071626,888.752,0.0,1481.254,0.0,7530.875,10.448003589203608,34.913666666666664,0.0170098010962324,2.9810000000000003,0.0,4.968,0.0,42.86266666666666,0.0170098010962277,31.482333333333333,0.1878891517180619,30.977666666666668,0.0040414518843261,41.471,0.0,103.93133333333331,0.1841122845801786,-0.3642769333333333,0.0009764047026378,-0.2671598,0.0008081212532782,0.0971171666666666,0.0001735587028452,-0.3157183333333333,0.0008919834153914,5891.336001,0.3226170974265751,121.20143166666666,0.0050792929954218,-907.9423090286256,0.0034038251224832,-904.6200037316424,0.0,-3.32230529698298,0.0034038251224172,3.024293905298965,0.0823733273237306,0.6050762861780192,0.647570762353387,0.0198697685322903,0.66396421613022,3.176177678227178,0.0642136297473698,0.0721267947928641,0.001482991424468,0.0164255189202479,3.436257422891569e-05,0.0134239727592058,3.4320375144238045e-05,-67.13838894123286,0.000345483417653,760.4089864050285,0.2435658107422149,-2751.702476592185,0.5499147866443933,1150.4980038088063,0.3032960795496628,-0.2732042180693492,0.0006360664036731,0.0255654723220087,0.0002840203134653,0.2987696903913581,0.0003587402397979,8.129941553115401,2.6426940690333325,[H][O][C][N][=C][Branch1][#C][C][=N][N][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch1][H][S][C][=Ring1][=N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C7H7N3OS/c1-4-6(11)9-7(12-4)5-2-3-8-10-5/h2-3,11H,1H3,(H,8,10)",[H]Oc1nc(-c2nn([H])c([H])c2[H])sc1C([H])([H])[H]
272230,[H]Oc1nc(-c2oc([H])c([H])c2[H])sc1C([H])([H])[H],181.01974946400003,0.0,19.0,0.0,12.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.00385448165733,0.0006357956106539,-30.388245250905,0.0,-4.615609230752338,0.000635795610651,-34.857883394439,0.0006400973582105,-34.90721797704567,0.0006949746163517,-0.7800000000000001,0.0815046010971159,0.1106666666666666,0.2657693235370352,0.0583333333333333,0.117959032436407,0.826,0.0649538297562199,4.862,0.2100071427356702,-0.0203333333333333,0.1965053010311256,-1.9976666666666667,0.7825709765467497,-0.5226666666666665,1.2362379760116309,-0.0906666666666666,0.9739662896288216,-2.864666666666667,0.5944176421787406,0.07262702,0.0004710955836133,0.0166400433333333,2.7892438640845156e-05,0.0135724066666666,3.499033056907697e-05,5138.069333333334,10.06045030469982,888.752,0.0,1481.254,0.0,7508.075666666667,10.060946294128437,34.859,0.0210000000000007,2.9810000000000003,0.0,4.968,0.0,42.808,0.0210000000000007,31.39633333333333,0.1460559253619411,30.965666666666667,0.0109696551146014,41.471,0.0,103.83333333333331,0.1368734208432493,-0.3674515666666667,0.0006751379143058,-0.2766751999999999,0.0006232123153468,0.0907763666666666,5.252897613063768e-05,-0.3220633333333333,0.0006491629790224,5866.169357666667,0.2829065381669127,121.301471,0.0032793967432869,-911.7600305736272,0.0019618450744495,-908.3499493825774,0.0,-3.4100811910497746,0.0019618450743835,-1.0033375255333754,0.1202355845294055,0.5761983882493062,0.4066474229615785,0.0721613245187883,0.5611176845017762,1.2897800662190804,0.1233689333105117,0.0718382340947094,0.0003823529963711,0.0166211920674012,2.2051192981870656e-05,0.0135541067823866,2.7154415086716665e-05,-67.27538803175291,0.0002972488478751,759.9559120877822,0.6607500585243867,-2756.410343399024,1.349115844854747,1151.9780883005371,0.6867129266311025,-0.269873665388612,0.0002538616798114,0.010318235564231,0.0002607049344397,0.2801919009528431,9.992415799998596e-06,7.624413893588196,2.470152023913333,[H][O][C][N][=C][Branch1][#C][C][O][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H][S][C][=Ring1][=N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C8H7NO2S/c1-5-7(10)9-8(12-5)6-3-2-4-11-6/h2-4,10H,1H3",[H]Oc1nc(-c2oc([H])c([H])c2[H])sc1C([H])([H])[H]
272277,[H]Oc1nc(-c2sc([H])c([H])c2[H])sc1C([H])([H])[H],196.99690584400005,0.0,19.0,0.0,12.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.17912108437833,0.0007355983238922,-29.767095170931,0.0,-4.41202591344734,0.0007355983238934,-34.035931455771,0.0007168319451238,-34.08650665943534,0.0006684288430459,-0.6956666666666665,0.0305341339050796,-0.0016666666666666,0.7003123112821402,-0.061,0.3860608760286387,0.9436666666666668,0.1890828742465412,5.164333333333333,0.1668572243965882,1.028333333333333,1.5343103771184412,-2.106,0.5539774363636122,1.0156666666666667,0.7328085243317884,0.5863333333333333,0.6524004394030811,-3.0583333333333336,0.5928257191901624,0.06175896,0.0010039905728143,0.01452799,1.518789320478532e-05,0.01178693,2.6296994124804463e-05,5478.872,16.25259003974447,888.752,0.0,1481.254,0.0,7848.878333333333,16.252096644227898,36.849,0.0285832118559148,2.9810000000000003,0.0,4.968,0.0,44.798,0.0285832118559148,33.318333333333335,0.160512720160533,31.402,0.0173205080756878,41.724,0.0,106.44466666666666,0.1471405224040368,-0.3670450666666667,0.0001203035466365,-0.2839203666666667,7.38929856842516e-05,0.0831246666666666,5.124844713095053e-05,-0.3254827,9.647367516581144e-05,7186.272589666667,2.1322314585390694,136.38453566666666,0.0203423608347963,-1234.6938391236165,0.0008266326365181,-1231.3451984813748,0.0,-3.348640642241738,0.0008266326365843,-0.914204410405244,0.0295008096262332,0.3163884564403945,0.4322381325810716,0.064610700648652,0.3506605162141653,1.0685268496933686,0.0900405958502936,0.0594755821922904,0.0001073502751512,0.0143595840435925,2.1822423230836545e-05,0.0115920587151892,1.833713130406278e-05,-80.00218268775865,0.0003153938324975,850.9000191220927,1.1397079003615296,-3384.773226973039,2.2612385420817827,1379.190112266065,1.1221144929761495,-0.2719119853827408,7.25895735321832e-05,0.0006790783089666,0.000157121986931,0.2725910636917075,8.631733200340053e-05,7.41758447054053,2.2619385545333333,[H][O][C][N][=C][Branch1][#C][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H][S][C][=Ring1][=N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C8H7NOS2/c1-5-7(10)9-8(12-5)6-3-2-4-11-6/h2-4,10H,1H3",[H]Oc1nc(-c2sc([H])c([H])c2[H])sc1C([H])([H])[H]
272328,[H]Oc1nc(/C([H])=C2/SC([H])([H])C(=O)N2[H])sc1[H],213.987069432,0.0,19.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.53459095126567,0.0068781905177555,-33.953747147285,0.0,-4.580843803980668,0.0068781905177566,-38.398364551476,0.0069413462924503,-38.450107477353335,0.0066838124908989,0.0396666666666666,0.9808141176254211,-0.765,0.9513422097226631,0.3286666666666666,0.7543582261322092,1.501,0.3201359086388154,8.201,8.290158080519333,-4.398000000000001,1.7229042341349097,-4.196666666666666,2.7376559925113555,-5.95,10.872176920929864,-3.3736666666666664,6.737426387971399,-4.004333333333332,11.024923688322442,0.0494433866666666,0.0075711547313229,0.01109948,0.0009613389201005,0.0090241786666666,0.0003332522265046,5770.087666666666,90.84663127674784,888.752,0.0,1481.254,0.0,8140.094,90.84705300118476,39.26333333333333,0.3298625976574667,2.9810000000000003,0.0,4.968,0.0,47.21233333333333,0.3298625976574725,34.76499999999999,0.5940909021353569,32.166666666666664,0.0401289587870549,41.97,0.0,108.902,0.5558695890224635,-0.3727533666666666,0.0007582694529871,-0.2918643666666666,0.0006003609275538,0.0808889999999999,0.0006842562093251,-0.3323088666666666,0.000592158140477,7380.033658333334,5.650704622518845,136.45832033333332,0.0390829000501849,-1325.8749236024612,0.0091311869841112,-1322.5437023318543,0.0,-3.331221270606496,0.0091311869842898,0.7089903500588305,0.8593406349075635,-0.7152090555438596,0.9105797675477058,0.2218924442931271,0.9515112006522968,1.6061381596609667,0.4456647536242462,0.0489901268561281,0.008403205250026,0.011103438005094,0.0009549381615966,0.0090017073005784,0.0002837507061987,-86.94543743738107,0.0045908597125899,951.7792343217548,3.216912928941861,-3710.952907511845,6.553674634223664,1520.2531015093034,3.3327932378308067,-0.2752808760881031,0.0016912345293795,0.0019794869720615,0.0008784050313176,0.2772603630601648,0.0020084791510524,7.5446426433753695,2.201102934599999,[H][O][C][N][=C][Branch2][Ring1][=Branch1][/C][Branch1][C][H][=C][/S][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][Branch2][H][S][C][=Ring1][S][H],"InChI=1S/C7H6N2O2S2/c10-4-2-12-6(8-4)1-7-9-5(11)3-13-7/h1-2,10H,3H2,(H,9,11)/b7-1+",[H]Oc1nc(/C([H])=C2/SC([H])([H])C(=O)N2[H])sc1[H]
272930,[H]Oc1nc(N([H])C#N)nc(O[H])c1[H],152.033425368,0.0,15.0,0.0,11.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-32.573845862615,0.0052828831053272,-28.498923458436995,0.0,-4.074922404178007,0.0052828831053262,-32.466386263658,0.0051816751194713,-32.51173766883167,0.0051077072606397,-3.444333333333333,1.7648213318444828,0.6539999999999999,4.657767813019452,0.017,0.6215150842899954,5.258333333333334,1.4742680669855583,-10.233,8.010411475074175,2.653666666666665,21.99735107537572,5.802,7.658832221690196,0.3006666666666666,3.009727119413541,-0.2733333333333332,0.8041357679728799,4.431,0.4376950993557049,0.0625381833333333,0.000117395943002,0.02777291,0.0001439811657821,0.0192321533333333,8.001756453012965e-05,4186.653666666666,26.722600403652937,888.752,0.0,1481.254,0.0,6556.659666666666,26.72260040365293,29.612,0.1307937307366071,2.9810000000000003,0.0,4.968,0.0,37.561,0.1307937307366087,24.241333333333333,0.1453318042733005,30.259,0.0112694276695855,40.95,0.0,95.45,0.1562721984231316,-0.3958136,0.0039286016939873,-0.2566252333333333,0.0005178162061323,0.1391883333333332,0.0044462457650621,-0.3262194666666667,0.001705467309371,3464.299150666667,1.420161669402977,90.250201,0.0294779257750589,-561.7954443034483,0.004858795888437,-559.043494029199,0.0,-2.7519502742493387,0.0048587958884209,-3.8904830124722967,1.6082961127284436,0.5332466745862425,4.220779508197679,-0.0083126404444096,0.5670320662481106,5.280397754237325,1.4246541763482623,0.0624988144011352,0.0001273274281831,0.0272560335143266,0.0003576201579116,0.0189789430525225,0.0001847497119566,-51.06563242675045,0.0019835629237982,568.7836560440481,0.5531265938501565,-1891.6605119217763,1.0807711895432033,812.1530470754755,0.5247091876788135,-0.330137365583434,9.972186423814302e-05,0.0408517752321498,0.000173449178073,0.3709891408155839,0.0002723345789342,10.09513390638918,3.7875094136666654,[H][O][C][=N][C][Branch1][#Branch1][N][Branch1][C][H][C][#N][=N][C][Branch1][Ring1][O][H][=C][Ring1][N][H],"InChI=1S/C5H4N4O2/c6-2-7-5-8-3(10)1-4(11)9-5/h1H,(H3,7,8,9,10,11)",[H]Oc1nc(N([H])C#N)nc(O[H])c1[H]
273035,[H]Oc1nc(N([H])[H])c([H])c2c1nc(N([H])[H])n2[H],165.065059844,0.0,19.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-35.134831137748,1.173713975512714e-06,-30.310885332513,0.0,-4.823945805235006,1.1737139749079956e-06,-34.984962594980004,4.747255364240988e-06,-35.030920065962,1.3972790826846569e-05,4.379,0.0132287565553231,-4.158333333333334,0.544000306372463,-1.724,1.9842280614889003,6.501333333333332,0.0072341781380704,9.244,0.0844511693228695,6.466,0.2247821167263979,-2.606666666666667,0.9020977404546212,1.7133333333333332,0.785283600575826,1.856666666666667,1.474320973646286,-6.637333333333333,0.8772492994202576,0.0637475766666666,6.368770158621734e-06,0.0240512133333333,6.407287517612807e-07,0.01747795,8.722958213836089e-07,4646.132333333334,3.5688827850373186,888.752,0.0,1481.254,0.0,7016.138666666667,3.568426870951764,35.43966666666667,0.0184481254693646,2.9810000000000003,0.0,4.968,0.0,43.389,0.0183303027798217,25.053,0.0206639783197723,30.478,0.0,41.195,0.0,96.72566666666668,0.0211266025033221,-0.3427523999999999,4.981847047024891e-05,-0.2151192999999999,7.022563634462164e-05,0.1276331,3.900358957840681e-05,-0.2789358666666666,5.7732342177785e-05,4793.360732,0.0283669486373494,107.65822433333334,0.0007292306448162,-581.2586459062348,3.544628234215574e-05,-577.8948089819093,0.0,-3.363836924325597,3.544628236081948e-05,4.42413903691635,0.0124820394614126,-4.069309288573046,0.480927270264983,-1.628410224709328,1.752817011340058,6.402070540535486,0.0077299939253928,0.0606711269383278,7.188172168755098e-06,0.024014033113259,4.036010246443692e-07,0.0172300486249924,1.0888109855563776e-06,-54.34153997905679,0.0001712161172722,687.3842812476877,0.0128968250311128,-2153.849272711544,0.0239013620822453,939.5571359395256,0.0110600243262896,-0.2473446558280555,6.425657391208211e-05,0.0802966925346953,5.322637289635213e-05,0.3276413483627509,2.5918953444595697e-05,8.915579786838162,3.47307533734,[H][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][=C][Ring1][#Branch2][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Ring1][Branch2][H],"InChI=1S/C6H7N5O/c7-3-1-2-4(5(12)10-3)11-6(8)9-2/h1H,(H3,7,10,12)(H3,8,9,11)",[H]Oc1nc(N([H])[H])c([H])c2c1nc(N([H])[H])n2[H]
273116,[H]Oc1nc(N([H])[H])nc(N([H])C([H])([H])[H])c1N=O,169.059974464,0.0,19.0,0.0,12.0,0.0,7.0,0.0,5.0,0.0,0.0,0.0,1.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-36.975644888118666,0.0068436939755913,-32.28519591152399,0.0,-4.690448976594676,0.0068436939755898,-36.82885542797667,0.0069574440907864,-36.87809958626567,0.0073946241260389,-0.0073333333333333,0.1060958685969124,-5.2043333333333335,0.4238069529081998,1.4046666666666667,0.606795956919073,5.418333333333334,0.3165459418999612,0.8856666666666667,2.1535747800653064,0.636,0.7843921213270821,-0.7363333333333334,1.4270421624231475,0.1210000000000001,4.975969553765378,0.5916666666666667,3.156586183416086,-0.1486666666666666,1.018447020386104,0.0439621733333333,0.0042096079956491,0.03001999,0.0024649508973608,0.0180607666666666,0.000124418407936,5426.666666666667,78.38497859496604,888.752,0.0,1481.254,0.0,7796.672666666666,78.38497859496604,36.641666666666666,0.0652482439099574,2.9810000000000003,0.0,4.968,0.0,44.59066666666666,0.0652482439099575,31.777666666666665,0.8950945946285959,30.6,0.0251197133741613,41.266000000000005,0.0,103.643,0.9207708726930928,-0.3443107333333333,0.0014902521744098,-0.3057917999999999,0.0014250511394332,0.0385188999999999,6.646570544269168e-05,-0.3250512666666666,0.0014576378848442,4515.589638666666,0.242666408801075,102.16618866666666,0.0040778296106277,-618.260046170696,0.0109449620417324,-615.0733889294523,0.0,-3.186657241243552,0.0109449620417161,0.2954154633547977,0.0696788608486973,-4.524456097667405,0.3024595790910897,1.278842303105807,0.3637903110107087,4.724183853698167,0.204761015790348,0.0403570040704668,0.0044877483251711,0.0298526010924846,0.0025015450669774,0.0173650214007857,0.000306095466507,-56.55321333953403,0.0013432650242426,712.8859064324433,0.0357789705015784,-2256.10557956247,0.0616278328182993,981.5220753384052,0.0324926684001362,-0.2950017587714544,0.0028906582707779,-0.0157780470607147,0.0007792972120376,0.2792237117107397,0.0036696545832518,7.598068108845622,1.0481531954599983,[H][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Branch1][=N][N][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][#C][N][=O],"InChI=1S/C5H7N5O2/c1-7-3-2(10-12)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)",[H]Oc1nc(N([H])[H])nc(N([H])C([H])([H])[H])c1N=O
273498,[H]Oc1nc(N([H])[H])nc2nnn([H])c12,152.044658748,0.0,15.0,0.0,11.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-32.20712102013933,0.0071568055256814,-28.149668459254,0.0,-4.0574525608853405,0.0071568055256785,-32.098497614549,0.0069149192983272,-32.14134708994333,0.0067021448007745,1.0733333333333333,1.4778316322684844,4.828666666666667,0.6544511695560897,-0.8023333333333333,0.559264099807357,5.1530000000000005,0.8755586787874358,12.959333333333332,2.876839295708632,-10.137,5.868606393344165,-12.471666666666666,3.2121189787013398,2.845333333333333,2.392922132735065,2.051333333333333,0.1037223858833443,-0.4876666666666667,0.3639427610673598,0.06411439,0.0001611006353184,0.0380657699999999,1.380466225586195e-05,0.0238874566666666,1.7067645805244352e-05,3613.9646666666663,74.04903173123415,888.752,0.0,1481.254,0.0,5983.9710000000005,74.04868984661373,27.60966666666667,0.3237627732357946,2.9810000000000003,0.0,4.968,0.0,35.55866666666666,0.3237627732357921,19.529,0.4497143537847107,29.70566666666667,0.002886751345948,40.95,0.0,90.18466666666666,0.4525719095716488,-0.3746839333333333,0.0001842683188541,-0.2839321666666666,0.0021471094390676,0.0907517666666666,0.0019639026562773,-0.3293080333333333,0.0011652129476337,3449.652929,1.1672400020781062,90.08463366666668,0.0060218510720056,-557.9509313138218,0.0070626856491618,-555.313548378264,0.0,-2.6373829355577527,0.0070626856491454,0.7713673598462694,1.3265228893712364,4.8259482120684885,0.5430270946199856,-0.8228757379670477,0.5006784461905989,5.078421905733873,0.6800949002511609,0.0637971424731004,0.0001603208213483,0.0369494258475325,0.0004481797190094,0.0234021648158197,0.0001556021234017,-50.96025139881775,0.0029191693202571,601.0391814423834,0.163224150810198,-1950.2214942093149,0.4164634300289415,842.1978646375437,0.2489504596492308,-0.3003487624414687,0.0005083998867257,0.010348739770386,0.0017344855256116,0.3106975022118547,0.0012280174238789,8.454514011687666,2.4694826234733336,[H][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][N][=N][N][Branch1][C][H][C][Ring1][=N][=Ring1][=Branch1],"InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)",[H]Oc1nc(N([H])[H])nc2nnn([H])c12
273699,[H]Oc1nc(O[H])c(Br)c(N([H])N([H])[H])n1,219.9595875,0.0,16.0,0.0,11.0,0.0,7.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-35.02090305588633,0.0053694742050268,-31.147449222242,0.0,-3.873453833644336,0.005369474205026,-34.905078713320336,0.005004276519812,-34.954462349755,0.0045400876582944,2.925666666666667,2.6242889195615136,-2.3543333333333334,1.7729685088385905,0.5236666666666666,1.4843777596465575,4.503333333333333,1.8379641817329664,2.553333333333333,6.596939997706007,-7.590333333333334,3.805549938357574,-2.446333333333333,4.0998996735692605,4.104333333333333,0.4655795671346985,4.403,2.015587011269918,-0.1073333333333333,2.6496641925597544,0.0409486133333333,0.0035440430630754,0.0211120533333333,0.0002428527076919,0.0139419566666666,0.0003261127281069,5126.287,87.40820760088816,888.752,0.0,1481.254,0.0,7496.293000000001,87.40820760088788,33.48666666666667,0.2324657680892692,2.9810000000000003,0.0,4.968,0.0,41.43566666666667,0.2324657680892662,30.59933333333333,0.8925717524845453,31.274666666666665,0.1002214215291979,42.063,0.0,103.93666666666668,0.9778672370691912,-0.3833322999999999,0.0040958063577273,-0.2497242666666666,0.0030812331059712,0.1336080666666666,0.0011556085424283,-0.3165283,0.0035777902831216,4632.532634,5.073458740173224,105.29521133333331,0.0463795884019403,-3098.227378254811,0.0035426129282077,-3095.6050588260005,0.0,-2.6223194288104423,0.0035426129280761,3.565310624416757,2.219905870788569,-0.7430545927581491,1.5536533701577528,-0.4623206641839372,1.4443725246863426,4.0015282546034205,2.3718465086600475,0.0372847073891957,0.0023706557421201,0.018162641394784,0.0003921180097424,0.012235049429978,0.0004363422906237,-116.08339092048412,0.0057887066388378,911.382392475893,6.532174407233077,-6109.757397335873,13.73078449024288,2216.2385835942296,7.211453763061384,-0.3000785435787694,0.0073158295148878,0.0621626359365194,0.0053472259829771,0.3622411795152889,0.0071290241664001,9.857089632262332,3.6356625452933335,[H][O][C][=N][C][Branch1][Ring1][O][H][=C][Branch1][C][Br][C][Branch1][#Branch2][N][Branch1][C][H][N][Branch1][C][H][H][=N][Ring1][=C],"InChI=1S/C4H5BrN4O2/c5-1-2(9-6)7-4(11)8-3(1)10/h6H2,(H3,7,8,9,10,11)",[H]Oc1nc(O[H])c(Br)c(N([H])N([H])[H])n1
273713,[H]Oc1nc(O[H])c(C([H])([H])[H])c(N([H])[H])n1,141.053826464,0.0,17.0,0.0,10.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.219553514586,0.0003148781340127,-27.073547588966004,0.0,-4.146005925620007,0.0003148781340131,-31.083158050126,0.0002777954817624,-31.12748307032467,0.0002197074194809,-1.5376666666666667,1.8776009515691383,-2.2593333333333336,0.203446143569578,0.3896666666666666,0.7350335593245614,3.144333333333333,0.8446634438244225,4.732,2.148885990461104,4.508333333333334,8.878204116449076,-2.392333333333333,2.614706356999449,-1.411333333333333,2.082267113828899,-0.38,1.0810758530278992,-2.34,0.9708176965836584,0.0617545,2.711991887896352e-06,0.0466367433333333,4.833573557250544e-06,0.0267109299999999,2.527666908437622e-06,4181.745,19.686743229899857,888.752,0.0,1481.254,0.0,6551.751333333334,19.68642914124699,30.517,0.0781728853247708,2.9810000000000003,0.0,4.968,0.0,38.46633333333333,0.0778481427738234,23.133333333333336,0.1218209067990132,29.43,0.0,40.726,0.0,93.29,0.1221106056000118,-0.3688354666666666,0.0009832583807592,-0.2274781,0.0003607033545726,0.1413574,0.0006225196141488,-0.2981567666666667,0.0006719609909312,3363.732117,0.2958088809213922,88.53870366666666,0.004460743248968,-508.9594434316046,0.0003823677211429,-506.0285556249208,0.0,-2.9308878066838324,0.0003823677211386,-1.313825167618329,1.677158240359806,-2.052026915039104,0.1862416312015229,0.335004462604658,0.6443465052014521,2.807243771823451,0.7180322187188418,0.0609388303963142,0.0004991613432912,0.0423806049695034,3.307135647808208e-05,0.0251231495627058,9.544697159795456e-05,-46.94157296686037,2.941498095107988e-05,536.3026412231972,0.0306516158759533,-1756.492286683954,0.0520630216809282,758.17962278822,0.0210006199713791,-0.2973914969285087,0.0002692394758281,0.0741143830262035,0.0003216547632423,0.3715058799547122,5.242013056035504e-05,10.109195101799656,3.84653275436,[H][O][C][=N][C][Branch1][Ring1][O][H][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][Ring1][#C],"InChI=1S/C5H7N3O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H4,6,7,8,9,10)",[H]Oc1nc(O[H])c(C([H])([H])[H])c(N([H])[H])n1
273717,[H]Oc1nc(O[H])c(Cl)c(N([H])N([H])[H])n1,176.01010308,0.0,16.0,0.0,11.0,0.0,7.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-35.492909775882,0.0053605946548183,-31.581634985969,0.0,-3.911274789913004,0.0053605946548156,-35.37665710329733,0.0052523649602817,-35.42483947447,0.0052452197170783,1.564,2.217063147499412,-2.1216666666666666,2.281693742230393,1.2833333333333334,0.0283783955383904,3.66,1.7095446762222977,5.886666666666667,3.502148816560104,-6.273,3.1356449097434487,0.9826666666666668,5.269762929519064,1.525,4.534824252382886,2.983333333333334,2.5813400266786504,-6.869,1.7750301405891675,0.0431912733333333,0.005213943477986,0.0300974266666666,0.0022746896212963,0.0176759033333333,0.0001978825288734,4973.397333333333,11.077179800532686,888.752,0.0,1481.254,0.0,7343.403666666666,11.077663216280389,33.03666666666667,0.0447697814751592,2.9810000000000003,0.0,4.968,0.0,40.98566666666667,0.0447697814751552,29.377,0.1008513757962679,30.638,0.0623538290724793,41.394,0.0,101.40833333333336,0.0657368491284208,-0.3763509,0.0011513999782873,-0.2428340999999999,0.0024080352759044,0.1335167666666666,0.0012592226821866,-0.3095925,0.0017792986595847,4166.368185666666,3.113503948443109,98.71896333333332,0.0408553273433563,-984.3796267127536,0.0069579569060764,-981.7365368182294,0.0,-2.643089894524337,0.006957956905995,1.6541510204275438,2.150036315476397,-1.851833214990988,2.1221081424042225,0.8941042117774244,0.1019264209916159,3.349956453678439,1.658451703539858,0.0401073684054297,0.0030226071129893,0.0294466694299981,0.0010666674089423,0.016993396457548,0.0002247669166308,-68.27442370680005,0.0033887516976332,715.831760153443,2.2692135105220137,-2772.183933227637,5.006400021062786,1140.2540211804592,2.74757278748373,-0.2936321731251525,0.0026884446254646,0.0633509798542089,0.0029441492176377,0.3569831529793615,0.0002940083130051,9.714011368982598,3.6331781444733338,[H][O][C][=N][C][Branch1][Ring1][O][H][=C][Branch1][C][Cl][C][Branch1][#Branch2][N][Branch1][C][H][N][Branch1][C][H][H][=N][Ring1][=C],"InChI=1S/C4H5ClN4O2/c5-1-2(9-6)7-4(11)8-3(1)10/h6H2,(H3,7,8,9,10,11)",[H]Oc1nc(O[H])c(Cl)c(N([H])N([H])[H])n1
273718,[H]Oc1nc(O[H])c(Cl)c(N([H])[H])n1,160.999204048,0.0,14.0,0.0,10.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,-32.09475094977233,0.0026375431396638,-28.582328060753994,0.0,-3.512422889018339,0.0026375431396691,-31.996038900825,0.0025456572988103,-32.040657888634506,0.0026879271470512,-1.4981666666666669,1.980175993861825,-1.5418333333333336,1.3116173857747797,0.5455,0.5616065348622646,2.623833333333333,1.897466249150869,4.432166666666666,6.735069514612798,5.183666666666666,6.436711789933325,-3.008833333333333,6.454638562047195,-2.174166666666667,2.3123771679089606,-0.8085,0.7052544930732453,-1.4233333333333331,0.5298447571380382,0.06263937,0.0002070655301106,0.0328837933333333,5.810439524397457e-05,0.021564885,2.0778522565370185e-06,4065.547666666667,42.38354915608962,888.752,0.0,1481.254,0.0,6435.5543333333335,42.38348992552013,28.773,0.0547247658743292,2.9810000000000003,0.0,4.968,0.0,36.722,0.0547247658743259,22.803833333333333,0.4301141321401401,29.975833333333338,0.001722401424368,41.129,0.0,93.9085,0.4312895778940168,-0.3826966166666666,0.0007097173167301,-0.2449143666666666,0.00132445352303,0.1377822333333333,0.0020161464030835,-0.3138054666666666,0.0003357019551129,3410.112824,1.4403772194194853,89.46902433333332,0.0107299484000026,-929.1270492140528,0.0015648314591942,-926.7116274166344,0.0,-2.4154217974186167,0.0015648314592082,-1.3104302070998382,1.6386975943891298,-1.6314430686062542,1.1651527673718731,0.5227875453989348,0.5001278088653648,2.3764055571907696,1.7603531785876805,0.0612429738571776,0.0007852521403682,0.0320476431437329,0.0002720722836525,0.0210409071300316,0.0001233438972764,-63.22705038212405,0.0019341986671784,610.8834711583482,0.2049084368327009,-2487.402019954166,0.1908787277199721,1010.6240953326012,0.0205256054857132,-0.3074112380362426,0.0036430286242653,0.0618754825092545,0.0011476048576818,0.3692867205454972,0.0025536290012449,10.048808667451745,3.749247464126666,[H][O][C][=N][C][Branch1][Ring1][O][H][=C][Branch1][C][Cl][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][Ring1][N],"InChI=1S/C4H4ClN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)",[H]Oc1nc(O[H])c(Cl)c(N([H])[H])n1
273742,[H]Oc1nc(O[H])c([H])c(C([H])([H])[H])n1,126.042927432,0.0,15.0,0.0,9.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.76581532712967,1.8868729170721493e-05,-24.074240663751,0.0,-3.691574663378668,1.886872916995358e-05,-27.64733340889533,1.819267400556258e-05,-27.689617858642663,0.0001838302989096,3.828666666666667,0.0367468819538927,-2.8176666666666663,0.0334713808100791,0.328,0.2366284006623042,4.769333333333333,0.0097125348562222,-12.57,0.1525221295419112,6.421,0.218611527600902,11.398,0.2350255305280686,-0.0103333333333333,0.864688575923918,-1.1976666666666669,0.8482407284098856,1.172,0.1384593803250615,0.0680966599999999,3.911352835017329e-05,0.06161342,2.7586661632023315e-05,0.0325417066666666,1.2158261937187794e-06,3430.784333333333,23.22333880675506,888.752,0.0,1481.254,0.0,5800.790333333333,23.223338806755105,24.72666666666667,0.0055075705472865,2.9810000000000003,0.0,4.968,0.0,32.675666666666665,0.005507570547284,19.743666666666662,0.367948818904658,28.86,0.0,40.391,0.0,88.995,0.3674765298627895,-0.3736594,9.991656519310954e-05,-0.2527507333333333,1.7992868957800548e-05,0.1209086666666666,0.0001016553163063,-0.3132050333333333,5.072054153236412e-05,2701.7435576666667,0.0759069225915905,79.559825,0.0010710186739722,-453.636472468074,0.0001428401557461,-451.0036462233256,0.0,-2.6328262447484008,0.0001428401557898,3.30076975533796,0.0352584629956903,-2.7263191705132166,0.02707700387914,0.307487667608351,0.2230610221234129,4.29614976380982,0.0068664260892612,0.0647234975829442,0.0001246832976627,0.0525137393344879,0.0001124491713196,0.0295328416794077,6.767379631250923e-05,-41.85896574195037,0.0002491501282172,438.9881497953416,0.0113037389099797,-1487.124108183083,0.0229149627267951,636.3644110600256,0.0118033017971675,-0.3284056748579012,0.0002087665126646,0.0447463454268841,0.0001052986915641,0.3731520202847853,0.0001034717824823,10.153988884777409,3.2900940921333324,[H][O][C][=N][C][Branch1][Ring1][O][H][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][Ring1][=N],"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",[H]Oc1nc(O[H])c([H])c(C([H])([H])[H])n1
273816,[H]Oc1nc(O[H])c2c(n1)nc([H])n2C([H])([H])[H],166.049075432,0.0,18.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.79223502572034,3.2054990295584677e-06,-31.079185357674003,0.0,-4.713049668046337,3.2054990258668347e-06,-35.654272209239,3.793221512296766e-06,-35.701134620207334,0.0007091391410006,-4.28,0.0180277563773199,-1.89,0.0166433169770932,0.3736666666666666,0.146865017391254,4.695333333333333,0.0100166528008781,6.077333333333333,0.0291947483861971,-0.27,0.0540277706369604,-7.328666666666667,0.0563234705370098,-1.4420000000000002,0.023388031127053,0.0613333333333333,0.5681208791563054,1.2513333333333334,0.0441852162304692,0.05728681,6.847678438712884e-06,0.0292659333333333,1.5611295056251496e-05,0.0194422933333333,5.598234840851994e-06,4485.198333333333,14.243616266008887,888.752,0.0,1481.254,0.0,6855.204333333334,14.24361626600958,31.63133333333333,0.0040414518843288,2.9810000000000003,0.0,4.968,0.0,39.580333333333336,0.004041451884329,27.134666666666664,1.4913109445495711,30.28333333333333,0.0005773502691885,41.212,0.0,98.63033333333334,1.4907348299859768,-0.3756660666666667,7.87893605338598e-05,-0.2652056999999999,0.0001883866502701,0.1104603666666666,0.000109623552822,-0.3204358666666667,0.0001335866884586,4402.414589,0.27113267247454,101.459221,0.0036622887652391,-601.0971886488802,0.000189117341744,-597.846579031819,0.0,-3.2506096170612486,0.0001891173417237,-4.393749779753454,0.0191109886031122,-1.721021713862843,0.0182019989035956,0.3730914768682627,0.1351563357229217,4.734841711662013,0.0099950571704499,0.0550549639203534,0.0001506780684558,0.026926972245352,3.902499285171462e-05,0.0185163729191385,5.578366839441345e-06,-55.32083583438157,5.963172958166488e-05,701.6479371050322,0.0332789906383893,-2209.541917886809,0.0682587749573426,962.1265945825252,0.0347932855402375,-0.3040551415640202,0.0002075219293606,0.03038714948938,0.0003502974449371,0.3344422910534002,0.0005578035625392,9.100642958770496,3.0057812215133324,[H][O][C][=N][C][Branch1][Ring1][O][H][=C][C][=Branch1][Ring2][=N][Ring1][Branch2][N][=C][Branch1][C][H][N][Ring1][#Branch1][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",[H]Oc1nc(O[H])c2c(n1)nc([H])n2C([H])([H])[H]
273818,[H]Oc1nc(O[H])c2nc(O[H])n([H])c2n1,168.028339988,0.0,16.0,0.0,12.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-36.703588186258,9.448841070144529e-08,-32.266530408813,0.0,-4.437057777445003,9.448841312980664e-08,-36.589535952495,3.508469717926122e-07,-36.633869441636335,2.2142973206408128e-06,3.603,0.0081853527718724,1.286,0.0,0.61,0.0506853035898967,3.8746666666666663,0.0011547005383791,5.614666666666667,0.0255016339345796,1.5193333333333332,0.0243378991150289,-5.023333333333333,0.0916751511225005,0.9046666666666666,0.101618567857126,-0.7566666666666667,0.2459701878954711,-0.591,0.1157238091319155,0.0633650299999999,1.444402990817288e-06,0.0247796366666666,5.904518044122602e-07,0.0178134766666666,4.050102879368208e-07,3996.1903333333335,0.9076504466662751,888.752,0.0,1481.254,0.0,6366.196333333333,0.9076504466664596,30.652,0.0052915026221289,2.9810000000000003,0.0,4.968,0.0,38.601,0.0052915026221289,21.624666666666663,0.0046188021535164,30.435,0.0,41.248000000000005,0.0,93.30766666666666,0.0046188021535123,-0.3788945666666666,2.779088579614642e-06,-0.2555537666666667,6.381483631042758e-06,0.1233407999999999,3.6592348927073737e-06,-0.3172241666666666,4.570922591003223e-06,3866.809762333333,0.0095518615115059,94.641067,0.0002240803427332,-636.9842380593471,6.58581962512011e-07,-634.0201734807039,0.0,-2.964064578643312,6.585819899757823e-07,3.61127792897448,0.0077820099414247,0.9883298321946786,0.0026730720419449,0.5511480250562638,0.0627030406877198,3.7847791507352695,0.0014039534070684,0.0633568260180389,1.4935188098141023e-06,0.0246990110480283,5.27841877260412e-07,0.0177711290671042,3.775430261897364e-07,-57.212190626890106,1.7184526425773158e-05,695.6739949452008,0.0052876057494581,-2248.86585542334,0.0108040326114765,973.426657576544,0.0055180757756976,-0.2934409179396334,1.230261827865052e-05,0.0509159880425435,4.502125177409719e-06,0.344356905982177,9.251823336030482e-06,9.370433511443412,3.35627584512,[H][O][C][=N][C][Branch1][Ring1][O][H][=C][N][=C][Branch1][Ring1][O][H][N][Branch1][C][H][C][Ring1][Branch2][=N][Ring1][=C],"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",[H]Oc1nc(O[H])c2nc(O[H])n([H])c2n1
273821,[H]Oc1nc(O[H])c2sc(N([H])[H])nc2n1,184.005496368,0.0,16.0,0.0,12.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-35.862090571689336,0.0001915255622591,-31.645380328839007,0.0,-4.21671024285034,0.0001915255622601,-35.75118653731733,0.0002128274296206,-35.798013006227,0.000327568601569,5.880333333333334,1.4016270307515244,1.9346666666666668,1.5445288386214524,-0.476,0.4617347723531334,6.428999999999999,0.636544578171867,5.052,9.93986056240227,6.267,1.1423191322918471,-2.889666666666667,9.099719189806535,-0.911,2.354074552770154,-0.2653333333333333,0.2704890632416277,-2.162333333333333,0.864051695984293,0.05355941,0.0003731538517823,0.0220993833333333,7.633363173158649e-05,0.0156449666666666,6.823637837204393e-06,4699.180333333334,28.40065443494776,888.752,0.0,1481.254,0.0,7069.186333333334,28.400654434947825,33.85166666666667,0.0507378885383807,2.9810000000000003,0.0,4.968,0.0,41.800666666666665,0.0507378885383829,26.19,0.2488614072129315,30.845333333333333,0.002886751345949,41.52,0.0,98.55466666666666,0.2456630483677417,-0.3792861333333333,0.0003627308827951,-0.2725525666666666,0.0002794340053274,0.1067335999999999,9.522882966829532e-05,-0.3259193333333333,0.0003202432564994,4932.812311000001,0.5142270544058961,109.79152,0.0076199608922849,-959.889704817973,0.0002624738378621,-957.015422579502,0.0,-2.8742822384710203,0.0002624738378124,5.652512265624908,1.2791321780818747,2.813357205268916,1.3874444236166226,-0.4734423105040917,0.4478353448903298,6.520293026014315,0.3541721112778486,0.0527498232265941,0.0008407826770866,0.0220103307056829,3.6107729900606994e-05,0.0155307901991231,5.389697472166628e-05,-69.92287198160538,0.0001794423991642,786.0060177962338,0.0472431250574419,-2875.75475080163,0.0792956105885925,1199.788561599932,0.0317800106324729,-0.3013283526497867,0.0002868875196791,0.0304032194731586,0.0002556116046037,0.3317315721229454,6.601706353546091e-05,9.026880501666318,2.90437068304,[H][O][C][=N][C][Branch1][Ring1][O][H][=C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][Branch2][=N][Ring1][=C],"InChI=1S/C5H4N4O2S/c6-4-7-2-1(12-4)3(10)9-5(11)8-2/h(H4,6,7,8,9,10,11)",[H]Oc1nc(O[H])c2sc(N([H])[H])nc2n1
274421,[H]Oc1nc(S[H])nc(C([H])([H])OC([H])([H])[H])c1[H],172.030648496,0.0,19.0,0.0,11.0,0.0,5.0,0.0,5.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.160074578792,0.0019655698119419,-29.800959433389995,0.0,-4.359115145402004,0.0019655698119394,-34.012299155251,0.0018705088757691,-34.06145754458767,0.0018420234636326,1.1703333333333334,0.1053106515663697,-0.7643333333333332,0.8839062921675198,0.2016666666666666,0.6704448771773361,1.5983333333333334,0.6347293386423329,-4.478666666666666,2.132050734230622,4.153666666666667,2.265326098673949,4.617,2.973077361926528,-4.535333333333334,7.287239966772971,1.0333333333333334,1.748606683429219,-0.138,2.32273308841115,0.0442521233333333,0.0040701050850479,0.02248948,0.0023086160673225,0.0157120666666666,0.0002217383298695,5207.686333333334,15.22449455099683,888.752,0.0,1481.254,0.0,7577.693,15.224085292719655,34.535,0.0189999999999969,2.9810000000000003,0.0,4.968,0.0,42.484,0.0190000000000019,31.12333333333333,0.1303124450439525,31.01933333333333,0.0185022521151707,41.319,0.0,103.46266666666668,0.1192238790399529,-0.3881868333333333,0.0021291989628339,-0.2672800666666666,0.0004395458717054,0.1209066999999999,0.0021669333261547,-0.3277334333333333,0.0010906270321853,5123.575979333334,3.853690731546515,111.319852,0.0493112130047528,-890.9438196059868,0.0027713079059508,-887.7786597762489,0.0,-3.1651598297378314,0.0027713079059509,0.7703367493671949,0.1737905107451527,-0.6492141883711134,0.630980029954641,0.0638146819041352,0.6957869104036859,1.2237039903553617,0.441289367252412,0.0436468267372774,0.0047816609928805,0.019774648649433,0.0022692366624992,0.0142816847134266,0.0003344073189424,-64.8076767775457,0.0001337464550305,692.1381575422771,2.1334975942005547,-2594.410555405077,4.302591042424297,1076.145754518852,2.1717955419687325,-0.3160547531688629,0.0001112850347964,0.0308997776624034,0.0007920076046082,0.3469545308312664,0.0006830302034464,9.441118520261924,3.2900405763799982,[H][O][C][=N][C][Branch1][Ring1][S][H][=N][C][Branch1][P][C][Branch1][C][H][Branch1][C][H][O][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][S][H],"InChI=1S/C6H8N2O2S/c1-10-3-4-2-5(9)8-6(11)7-4/h2H,3H2,1H3,(H2,7,8,9,11)",[H]Oc1nc(S[H])nc(C([H])([H])OC([H])([H])[H])c1[H]
274426,[H]Oc1nc(S[H])nc(O[H])c1[H],143.999348368,0.0,13.0,0.0,9.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-27.851966008664004,0.0046220629811445,-24.640435634915985,0.0,-3.2115303737480083,0.0046220629811442,-27.761875994382667,0.0045327791405344,-27.803718628502,0.0044749443985364,1.1183333333333334,1.172576792083714,2.0643333333333334,2.3768427237268632,0.0246666666666666,0.3237380628429924,2.970333333333333,1.4691529305464874,3.5700000000000003,8.020511267992832,-2.5933333333333333,7.168739521933639,-3.9926666666666666,8.173091479564714,0.8450000000000001,0.6311925221356792,-0.1486666666666667,1.8244279468735765,0.423,0.1989396893533314,0.0623908566666666,0.0001974722816836,0.0417369533333333,0.0001444041932678,0.0250076066666666,2.0057852161519075e-05,3275.566666666667,23.374371057492368,888.752,0.0,1481.254,0.0,5645.573333333334,23.37442543322332,24.602666666666664,0.1071883078200844,2.9810000000000003,0.0,4.968,0.0,32.55166666666667,0.1071883078200842,17.68,0.1382063674365272,29.596,0.0010000000000012,40.79,0.0,88.06533333333334,0.1391054755692029,-0.392735,0.0014990473107944,-0.2593793666666666,0.0003120346829013,0.1333556,0.0017849668428292,-0.3260571666666667,0.0006129354805632,3116.975755,1.6556559232450734,87.76559999999999,0.0304498173557742,-812.425353986751,0.0044471771293104,-810.1724897710086,0.0,-2.25286421574242,0.0044471771293287,0.7661425442212361,0.8651698058489649,1.6179103973574644,2.003212487628249,-0.0012680777264489,0.2392670421045235,2.318204013282793,1.2507749998004103,0.0620573117830186,0.0003282859441724,0.0385787693810805,0.0009074557647123,0.0237870832756251,0.0003257656029634,-56.45192336577455,0.0012812692248954,504.9342851561896,0.1418410956942749,-2116.4127781207494,0.2786145942003302,855.5097761540419,0.1341954677892809,-0.3163531862419613,0.0004785865004868,0.0444639054206067,0.0001833114509516,0.3608170916625681,0.0004740919810538,9.818338208066804,3.62879257384,[H][O][C][=N][C][Branch1][Ring1][S][H][=N][C][Branch1][Ring1][O][H][=C][Ring1][#Branch2][H],"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",[H]Oc1nc(S[H])nc(O[H])c1[H]
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274719,[H]Oc1nc([H])c([H])c(OC([H])([H])[H])c1C#N,150.042927432,0.0,17.0,0.0,11.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.99016139965733,0.0003175817630897,-27.660833406481,0.0,-4.329327993176336,0.0003175817630885,-31.859399196484333,0.0003192054684323,-31.905316549981,0.0001242245489049,-0.9963333333333332,0.8308395352493363,-3.8706666666666663,1.3560963584249217,0.283,0.4807816552240736,4.049,1.5025548242909474,11.831333333333331,2.3832084116445493,-0.8396666666666667,0.2832831328076794,-14.99,3.2151866197780823,-0.9426666666666668,0.1491118148683509,1.7876666666666663,2.461951732535253,3.158333333333333,0.924528167950189,0.0519594633333333,0.0005719721969932,0.03916167,0.0015187665855226,0.02242353,0.0006066854463393,4426.666666666667,29.07240240044372,888.752,0.0,1481.254,0.0,6796.672666666666,29.072402400443835,30.718666666666667,0.0237557010701261,2.9810000000000003,0.0,4.968,0.0,38.66766666666667,0.0237557010701317,25.78033333333333,0.3332271497542377,29.94966666666667,0.0773649360714103,40.911,0.0,96.64133333333332,0.4102759234141435,-0.3992331333333332,0.0003898155632262,-0.2776421333333334,8.107782269731581e-05,0.1215909666666666,0.0003087985805235,-0.3384376333333332,0.0002354456483636,3948.364746,3.707423393440799,97.24527733333332,0.0471184642824127,-529.7153972870082,0.0021395543938415,-526.5998452312491,0.0,-3.115552055758864,0.0021395543937922,-1.1679021834451235,0.8739068587138865,-3.911637073842528,1.4233150644850407,0.3076208737950616,0.4850626976956289,4.133331119462943,1.5929474695784196,0.0490109581370401,0.000800960424651,0.0367440971486065,0.0030666464160231,0.0214228852151466,0.0012104178592768,-49.291704424386815,0.0044313262734943,574.8286605300741,3.2229862296872454,-1858.8984891831187,6.422471970373108,803.6544502869082,3.2062647786663514,-0.3337820047539817,0.0007514494389586,0.0109117120288378,0.0009473854466064,0.3446937167828195,0.0016988252748376,9.379598604864016,3.3086604303533327,[H][O][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][#Branch2][O][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][=N][C][#N],"InChI=1S/C7H6N2O2/c1-11-6-2-3-9-7(10)5(6)4-8/h2-3H,1H3,(H,9,10)",[H]Oc1nc([H])c([H])c(OC([H])([H])[H])c1C#N
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274765,[H]Oc1nc([H])c([H])c2c(O[H])c([H])c([H])c([H])c12,161.047678464,0.0,19.0,0.0,12.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-33.894352512509,7.092205522350362e-06,-29.035084751867995,0.0,-4.859267760641004,7.09220551948359e-06,-33.745634873669665,4.223315522387444e-06,-33.79044826874733,1.3646679581274602e-05,2.234,0.0049999999999998,0.536,0.0160934769394309,-0.7936666666666667,0.0158219257150743,2.4313333333333333,0.0011547005383791,-16.775000000000002,0.0952942810456106,-1.1076666666666666,0.2406290367626762,15.926,0.1035036231249903,5.388999999999999,0.1713505179449423,-3.94,0.127326352339176,0.8486666666666668,0.0235867194271126,0.05418575,7.799256374814688e-06,0.0305440566666666,2.3401139573390948e-06,0.0195334733333333,1.839193663901384e-06,4171.418666666667,2.853065427454184,888.752,0.0,1481.254,0.0,6541.425,2.852634571760513,32.443666666666665,0.0041633319989318,2.9810000000000003,0.0,4.968,0.0,40.39266666666666,0.0041633319989268,22.904,0.0255147016443464,30.291666666666668,0.0005773502691913,41.122,0.0,94.31766666666668,0.0249466096560831,-0.3722344333333333,1.747064204124287e-05,-0.2678589666666667,3.525199757932717e-05,0.1043755333333333,2.239962797304082e-05,-0.3200466999999999,2.547076755814368e-05,5032.962566333334,0.0834379148609482,112.39783166666666,0.0010127814834967,-551.7909371971139,1.4530289018821144e-05,-548.176120336236,0.0,-3.614816860877908,1.453028905117323e-05,2.2138231079565345,0.0059740490994295,0.4857211956001999,0.014930400181216,-0.7682367002651588,0.011827222308113,2.3931965477084858,0.0014514034226726,0.0541070718468087,7.097336941943077e-06,0.0302754555180316,2.2879344106027163e-06,0.0194131537875533,1.7473089480971573e-06,-52.25564493521199,0.0003413367819336,658.7888234283736,0.0319189810224115,-2055.325999254319,0.0619144418723346,897.0118862348824,0.0303211116193836,-0.28790518923206,1.1775155652569076e-05,0.0142574052283957,3.106714486723396e-05,0.3021625944604558,2.665348493535167e-05,8.222267222901248,2.8402043877466663,[H][O][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][=C][Branch1][Ring1][O][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][P][Ring1][O],"InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)",[H]Oc1nc([H])c([H])c2c(O[H])c([H])c([H])c([H])c12
274771,[H]Oc1nc([H])c([H])c2c([H])c([H])c([H])c([H])c12,145.052763844,0.0,18.0,0.0,11.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-29.821498995332664,6.047714670919657e-07,-25.267477801492003,0.0,-4.554021193840671,6.047714670006648e-07,-29.677579997082333,5.384189381552666e-06,-29.719789810632665,6.9394580676680784e-06,3.844666666666667,0.0076376261582595,-0.61,0.0209523268397569,-0.1566666666666666,0.1574621647677096,3.898,0.0,-7.565333333333334,0.0681346705674383,8.97,0.0530282943342513,7.175666666666667,0.1204007198206611,-0.509,0.2182475658512598,-1.2643333333333333,0.4735000879971758,0.3896666666666666,0.080307741428416,0.06833073,5.039563473160058e-06,0.0377636433333333,1.9559481929057807e-06,0.0243219266666666,1.0576073625560086e-06,3415.979,3.2746537221514536,888.752,0.0,1481.254,0.0,5785.985000000001,3.274653722151507,27.822666666666667,0.0098657657246323,2.9810000000000003,0.0,4.968,0.0,35.77166666666667,0.0098657657246323,18.395333333333333,0.0253245598842968,29.632,0.0,40.81,0.0,88.83800000000001,0.0255147016443492,-0.3681125333333333,4.308518693631719e-06,-0.2707123999999999,1.7521415467848998e-06,0.0974001333333333,2.987194893710319e-06,-0.3194124666666666,2.9484459182999114e-06,4551.082023666667,0.0098331168165096,107.858873,0.0001241329932016,-476.6477594601363,6.866825036372738e-06,-473.19944088473113,0.0,-3.448318575405191,6.866824980631346e-06,3.7086167098548377,0.0070532717791639,-0.6755739810675605,0.0200745093785422,-0.1412818705219164,0.1478384011692599,3.774264334150968,0.000196305991757,0.0680919493475342,6.197563779710516e-06,0.0363788120307923,1.770337158544349e-06,0.023710998853421,1.114443941546802e-06,-46.18364397435986,0.0003031758223917,559.1805342685079,0.0146713107974665,-1753.3898791352622,0.0286474057700178,763.7543996347684,0.0142863296184241,-0.2955936934351327,1.0128089377467675e-05,0.0103607768846323,6.9135077653983385e-06,0.305954470319765,1.7025190112266252e-05,8.325449473659255,2.650393988186666,[H][O][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][Ring1][#Branch2],"InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",[H]Oc1nc([H])c([H])c2c([H])c([H])c([H])c([H])c12
274811,[H]Oc1nc([H])c2c(F)c(F)c([H])c([H])c2n1,182.029169188,0.0,17.0,0.0,13.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.55570346331601,2.3982955751909696e-06,-34.138237228074004,0.0,-4.417466235242003,2.3982955702759098e-06,-38.437618023048,1.4248238414911754e-06,-38.4837719866,4.557726039015244e-06,0.5616666666666666,0.0125033328890074,-3.4440000000000004,0.023,-0.379,0.2536789309343604,3.516,0.0009999999999998,-9.866666666666667,0.0020816659994653,-3.125,0.0314801524773943,3.170666666666667,0.0465008960487142,0.6769999999999999,0.1611862276995153,-0.1696666666666666,0.1996355011848677,6.695666666666667,0.0470141822574145,0.0645548866666666,1.1500144926594351e-06,0.0183964966666666,7.219649114283664e-07,0.0143166433333333,3.5725807665284e-07,4399.942666666667,1.4547750112415607,888.752,0.0,1481.254,0.0,6769.9490000000005,1.4553436020402737,32.562666666666665,0.0089628864398343,2.9810000000000003,0.0,4.968,0.0,40.51166666666666,0.0089628864398315,24.723000000000003,0.0080000000000017,30.93,0.0,41.486,0.0,97.13933333333334,0.0080208062770093,-0.3916469999999999,3.5004713968293895e-05,-0.3141640666666666,1.790930856654912e-05,0.0774829,2.1518131889174755e-05,-0.3529055333333333,2.5611390695019664e-05,4534.662078333334,0.0046699728404148,104.46180933333332,7.569235981631931e-05,-690.9373034696642,3.816317274817559e-06,-687.64522242638,0.0,-3.2920810432844214,3.816317347690691e-06,1.215280774853342,0.0079931094491446,-2.1000169504270487,0.0160544512354678,-0.2820610345382905,0.175050939050167,2.446871380504576,0.0007803125905445,0.061316571466556,1.78441599268819e-06,0.0182621349869055,6.782948442395809e-07,0.0140712664530585,3.27013746035968e-07,-61.48350370602312,1.9998461767551704e-05,757.9491780013323,0.0070263538403432,-2448.929414004672,0.0139228078234172,1061.5347978148473,0.0069075763254952,-0.31744600056902,1.793378274921651e-05,-0.0181499315158572,2.519066897944505e-05,0.2992960690531626,1.034421005440372e-05,8.144265053433228,2.10841818506,[H][O][C][=N][C][Branch1][C][H][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][H][=C][Branch1][C][H][C][Ring1][#Branch2][=N][Ring1][#C],"InChI=1S/C8H4F2N2O/c9-5-1-2-6-4(7(5)10)3-11-8(13)12-6/h1-3H,(H,11,12,13)",[H]Oc1nc([H])c2c(F)c(F)c([H])c([H])c2n1
274823,[H]Oc1nc([H])n([H])c2nc(N([H])[H])nc1-2,151.04940978,0.0,16.0,0.0,11.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.964235040009,0.0002952330281057,-27.730623433276,0.0,-4.233611606733006,0.0002952330281046,-31.843418029715,0.0003649744212957,-31.886107967934333,0.0003174164412253,0.1023333333333333,1.939238338454903,-2.814333333333334,0.0590790430976444,0.311,0.7094420342776427,3.2886666666666664,0.2982018332159165,4.544333333333333,4.213167138072419,8.539333333333333,7.333330030302286,-1.0759999999999998,2.9853775305646018,1.813,3.80110299781524,0.7680000000000001,1.047864017895452,-3.468666666666666,1.3570207564121242,0.07588973,0.0006071428878773,0.0330231633333333,0.0002997268240136,0.0230152133333333,9.02625040276044e-05,3595.7376666666664,14.165858898539604,888.752,0.0,1481.254,0.0,5965.743666666666,14.165858898539891,28.27433333333333,0.0187705443004013,2.9810000000000003,0.0,4.968,0.0,36.223333333333336,0.0187705443003999,19.201666666666664,0.1058883059328717,29.716,0.0051961524227068,40.93,0.0,89.84866666666666,0.1007190812772579,-0.3627385999999999,0.0024471736432055,-0.2678884666666666,0.0014003976625706,0.0948501666666666,0.0010467641822938,-0.3153135333333333,0.0019237797699667,3693.7218756666666,0.0771833067083405,93.70699166666668,0.0066130760114565,-541.9664531675531,0.001186856257484,-539.0917239792891,0.0,-2.874729188264079,0.0011868562575333,-0.5544578528683083,1.7642650346321096,-2.851053026867476,0.0350912450558491,0.2157189580639697,0.6380142398829162,3.258689598136421,0.5621655849687128,0.0752324709241321,0.0003701889789067,0.0327732728148019,0.0001461204545716,0.0228374790413901,3.658613152249091e-05,-50.12287640207833,5.142636256561417e-05,595.58939081502,0.54259648195583,-1917.6642223906415,0.976966409226247,830.2380969420338,0.43330221154809,-0.2682170615408102,0.002892861581126,0.024516893020865,0.0006418679354782,0.2927339545616754,0.0022509939040136,7.965700731159574,2.581005825233333,[H][O][C][N][=C][Branch1][C][H][N][Branch1][C][H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=Ring1][=C][Ring1][Branch2],"InChI=1S/C5H5N5O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H4,6,7,8,9,10,11)",[H]Oc1nc([H])n([H])c2nc(N([H])[H])nc1-2
274849,[H]Oc1nc([H])nc2c(C([H])([H])[H])c([H])sc12,166.020083812,0.0,17.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.22003966303033,0.0044132033941976,-27.039683326507,0.0,-4.180356336523338,0.0044132033941954,-31.090855001787,0.0042967085481215,-31.13652575780833,0.0042118751315654,-2.1833333333333336,1.3756359741346305,-0.487,0.3545588808646598,1.6793333333333331,1.1594319011193943,2.801,1.8264722828447195,-0.5026666666666664,8.352391294314062,-0.4599999999999999,0.3923735465089358,1.208,3.072835335646868,1.6689999999999998,3.3065244593076883,0.7320000000000001,2.3661172836526934,-0.7060000000000001,5.278993748812362,0.0517367833333333,0.0001958733727011,0.0337197433333333,0.0001181758648512,0.0204918133333333,1.3248042622716726e-05,4255.234666666667,33.641095721354546,888.752,0.0,1481.254,0.0,6625.240999999999,33.64142162572751,30.121,0.1490771612286738,2.9810000000000003,0.0,4.968,0.0,38.07,0.1490771612286712,24.717,0.179936099768777,30.191333333333333,0.0005773502691903,41.214,0.0,96.12233333333332,0.1793609024657642,-0.3781983,0.000625244696099,-0.2787677,0.0030222263664391,0.0994305999999999,0.003630260165608,-0.328483,0.0012114384012404,4993.831398333333,3.994245972448261,112.00665933333336,0.0280813118342623,-852.673348096489,0.0056030166150384,-849.5950943300471,0.0,-3.0782537664419656,0.0056030166150554,-1.8017588554413704,1.126571407090037,-0.7467975267429087,0.3794599730716148,2.01165273491515,1.0806365979403776,2.807354539830475,1.5922473307522964,0.0482162849351969,0.0005818750169895,0.0310715325307798,0.0002341835614504,0.0189603699131251,4.000510271039203e-06,-62.09049553527496,0.0011357448617619,675.2114528614283,0.2501367953219801,-2506.1983644640136,0.2955638625734378,1040.4122181786388,0.0500746541659075,-0.3140520127147423,0.0032810558762063,0.0139871506823198,0.0024922021881824,0.3280391633970623,0.000892615239732,8.926404890862822,2.7056458288399994,[H][O][C][=N][C][Branch1][C][H][=N][C][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][H][S][C][Ring1][#C][=Ring1][#Branch2],"InChI=1S/C7H6N2OS/c1-4-2-11-6-5(4)8-3-9-7(6)10/h2-3H,1H3,(H,8,9,10)",[H]Oc1nc([H])nc2c(C([H])([H])[H])c([H])sc12
274873,[H]Oc1nc([H])nc2c([H])c([H])sc12,152.004433748,0.0,14.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.045235456263335,8.649363496287734e-07,-24.45942142727,0.0,-3.585814028993332,8.649363516954296e-07,-27.945332583949,5.840131412444535e-06,-27.98650176669467,7.001151146404151e-06,2.84,0.0491121166312346,0.1066666666666666,0.1264291633023541,2.615333333333333,0.04742713709822,3.864333333333333,0.0011547005383795,-3.41,0.0556506963119061,-1.503,0.0894371287553441,1.463666666666667,0.0543537793840808,-0.2453333333333333,0.0421584313433663,-0.09,0.0176918060129541,1.946,0.0026457513110646,0.0665469633333333,6.075659086326685e-06,0.0427825533333333,3.339645689789608e-06,0.02604101,2.029260949214683e-06,3024.38,2.0707406887391424,888.752,0.0,1481.254,0.0,5394.386333333333,2.070163359093654,24.11633333333333,0.0080829037686543,2.9810000000000003,0.0,4.968,0.0,32.065333333333335,0.0080829037686569,16.23033333333333,0.0126622799421492,29.467,0.0,40.951,0.0,86.64766666666667,0.013051181300301,-0.3801887333333333,2.3008766445262323e-05,-0.2863524999999999,2.215016929959985e-05,0.0938362666666666,1.708137387133544e-05,-0.3332706333333333,2.0938083325222338e-05,3958.793225333333,0.0250405951673037,100.53495399999998,0.0003455083211787,-813.3880276377416,2.4706997966830068e-05,-810.7920093274271,0.0,-2.596018310314586,2.470699794034628e-05,2.601278957761589,0.0511050286687782,-0.0400521730190045,0.1316473300954743,2.886538459571083,0.0464659599461293,3.887813578785796,0.0010957568279294,0.0630433055553309,7.651435646050996e-06,0.0428293838295171,3.3051571123003045e-06,0.0255033472192603,2.382067170823123e-06,-57.89820534914342,0.0003084565906458,577.3303551321328,0.0197714997355588,-2258.4242708700385,0.0393038839203873,925.6098472901529,0.0198444523613498,-0.3244346266139749,1.5290276229498484e-05,0.0083217870267635,1.6103266211710274e-05,0.3327564136407384,3.993977387385387e-06,9.05476787414359,2.5534161867733323,[H][O][C][=N][C][Branch1][C][H][=N][C][C][Branch1][C][H][=C][Branch1][C][H][S][C][Ring1][N][=Ring1][#Branch1],"InChI=1S/C6H4N2OS/c9-6-5-4(1-2-10-5)7-3-8-6/h1-3H,(H,7,8,9)",[H]Oc1nc([H])nc2c([H])c([H])sc12
274961,[H]Oc1nc2c(Br)c([H])nn2c(O[H])c1[H],228.948688468,0.0,16.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.88336587479,0.0064214087960021,-31.734735039756995,0.0,-4.148630835033004,0.006421408796001,-35.77200355216767,0.0062116060734426,-35.81920871923334,0.0060795607228867,-6.214,1.3665939411544312,3.103,1.1050484152289437,0.4923333333333333,0.0448813249952955,6.970666666666666,1.7150190475132727,2.6283333333333334,7.266537368880266,3.162333333333334,0.1408734656822685,-7.813333333333333,7.516811846343722,0.2396666666666666,0.6377070905465403,-0.0066666666666666,0.3591800848228271,5.185333333333333,0.2510385096620302,0.0414479133333333,7.082685460566063e-06,0.01488491,2.299230958385793e-05,0.0109518499999999,1.2922751255053708e-05,4420.164333333333,49.0678931311845,888.752,0.0,1481.254,0.0,6790.170333333334,49.0678931311845,31.616000000000003,0.2330514964551812,2.9810000000000003,0.0,4.968,0.0,39.565,0.2330514964551873,25.322666666666667,0.2749078633530393,31.846666666666664,0.002886751345949,42.182,0.0,99.35133333333332,0.2777936884332195,-0.3831591666666666,0.0009252464824755,-0.2778121333333333,0.000595147043455,0.1053470333333333,0.0015199171369957,-0.3304856666666666,0.0001661544562548,5287.743908333334,2.8336327990336345,113.84026166666666,0.0397441852015227,-3119.0465917955603,0.0063305173080442,-3116.176348432328,0.0,-2.870243363232627,0.0063305173082415,-4.589674440664127,1.1803008081836155,1.7421140005791411,1.0062329917062378,0.3727402778807474,0.0306197082402584,4.940712837453451,1.465980678673754,0.0413231625798246,5.671003881198138e-05,0.0112049180679641,0.0002636288490603,0.0088142829681371,0.0001661556114725,-118.5276732036585,0.002438369559356,950.3937115538628,0.4448917289805102,-6213.453996289573,0.8399425283785382,2262.549481004895,0.3910820989366633,-0.2869991375655067,0.0014660217244319,0.0285566501641753,0.0005104398066341,0.315555787729682,0.0019757762308085,8.58671476222747,2.8666402628466656,[H][O][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][H][=N][N][Ring1][#Branch1][C][Branch1][Ring1][O][H][=C][Ring1][=N][H],"InChI=1S/C6H4BrN3O2/c7-3-2-8-10-5(12)1-4(11)9-6(3)10/h1-2,12H,(H,9,11)",[H]Oc1nc2c(Br)c([H])nn2c(O[H])c1[H]
275024,[H]Oc1nc2c(C([H])([H])[H])c([H])c([H])c([H])c2o1,149.047678464,0.0,18.0,0.0,11.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.780999128885,2.921143391013233e-05,-27.241788380503,0.0,-4.539210748382004,2.9211433910493072e-05,-31.637373127945995,2.0652506736366e-05,-31.68183371486233,0.0004475624648908,-0.078,0.0085440037453175,2.3240000000000003,0.0190525588832575,-0.4293333333333333,0.0811192537769754,2.366,0.0055677643628299,5.607333333333334,0.0702661606559893,10.017,0.0238117617995809,-3.5903333333333336,0.112695755613658,-3.645666666666667,0.1313405243378193,-1.7093333333333334,0.3014702859874141,-2.017,0.0562405547625555,0.0716676,1.513894646268226e-05,0.0327541233333333,6.778704399315513e-06,0.0225741233333333,1.6574176701525705e-06,3953.953333333333,25.21863740040937,888.752,0.0,1481.254,0.0,6323.959666666667,25.21820813089904,29.169,0.0108166538263923,2.9810000000000003,0.0,4.968,0.0,37.118,0.0108166538263923,22.883666666666667,0.9822699900400768,29.800666666666668,0.0005773502691877,40.891,0.0,93.57533333333332,0.982538718490696,-0.3885072,0.0001115648242054,-0.2419166666666666,7.453498060193668e-05,0.1465905666666666,0.0001851184575706,-0.3152119333333333,2.0816900185509825e-05,4205.748521333334,0.0919355058422686,101.35837933333332,0.0012405230079826,-513.7291045907074,7.148889664087805e-05,-510.37802083227416,0.0,-3.3510837584331625,7.148889664087805e-05,0.3258605619926089,0.0082514798690137,2.2181534482419543,0.0182006579227713,-0.4777011972062401,0.0629060975181016,2.292917791265538,0.0055606792647898,0.0709691559759864,1.760134716779401e-05,0.0300825570507666,1.1589828748851214e-05,0.0212102537765563,5.566175843097504e-06,-48.506822449422735,0.0004451782901844,585.81746998252,0.0124222670046053,-1858.8823242532608,0.0251417855167099,807.8511993793819,0.0132158490125404,-0.2997455272228137,0.0001259071970541,0.0522498367012485,0.0003191051689242,0.3519953639240623,0.0004446693977156,9.57828664588323,3.988934545793332,[H][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=N][O][Ring1][S],"InChI=1S/C8H7NO2/c1-5-3-2-4-6-7(5)9-8(10)11-6/h2-4H,1H3,(H,9,10)",[H]Oc1nc2c(C([H])([H])[H])c([H])c([H])c([H])c2o1
275040,[H]Oc1nc2c(Cl)c(Cl)c(Cl)c([N+](=O)[O-])c2nc1O[H],308.911088584,0.0,20.0,0.0,18.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-56.76988763429768,1.3756843792795056e-06,-51.468812189016006,0.0,-5.301075445281659,1.3756843712754326e-06,-56.652274161560335,2.225755386626744e-06,-56.713021469291,6.189471959485081e-06,2.933,0.0070000000000003,-3.1043333333333334,0.0173877351409933,0.3176666666666666,0.0837695250871898,4.283666666666666,0.0015275252316521,3.110666666666667,0.1110150139996086,3.4523333333333333,0.0669726312259966,-7.866333333333332,0.0815005112458396,-3.6313333333333335,0.0826579296458201,0.9083333333333332,0.3247773596378498,4.755333333333334,0.1721230180229627,0.0138412066666666,3.0070805332305424e-06,0.0095429456666666,2.506039371885084e-07,0.0057228076666666,5.5143660862657e-07,8194.724,1.6062493579757782,888.752,0.0,1481.254,0.0,10564.730333333331,1.6059826690641017,51.24100000000001,0.0026457513110644,2.9810000000000003,0.0,4.968,0.0,59.190333333333335,0.003214550253667,50.75466666666667,0.0168621864932548,34.023,0.0,43.076,0.0,127.85366666666668,0.0168621864932595,-0.4096097,2.235777269766043e-05,-0.3371268666666666,8.201892058142388e-05,0.0724828,0.0001010708167573,-0.3733683,3.257499040674728e-05,10858.744937333337,0.0264713719006539,160.31975766666667,6.981642594699263e-05,-2150.4337808577857,9.968959116946822e-05,-2146.829697924158,0.0,-3.604082933627524,9.968959121977824e-05,2.866842652509883,0.0055237559440563,-2.507308896925624,0.0167004428087272,0.3628288035049806,0.0729780968147184,3.826327945680242,0.0010279600119355,0.0138126902250562,2.9990996113766004e-06,0.0085194104838678,7.307803919336626e-08,0.005334015769537,4.286805015479467e-07,-131.25039346428937,0.000238586564033,1722.5079151044145,0.0605362509771955,-6383.507363276411,0.1237459733127284,2641.8281659180543,0.0635423834781842,-0.3297635682173301,2.7647189292374986e-05,-0.0427084449944475,0.0001196104528886,0.2870551232228825,0.0001442069677049,7.811171780067147,1.97235846392,[H][O][C][=N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H2Cl3N3O4/c9-1-2(10)4-5(6(3(1)11)14(17)18)13-8(16)7(15)12-4/h(H,12,15)(H,13,16)",[H]Oc1nc2c(Cl)c(Cl)c(Cl)c([N+](=O)[O-])c2nc1O[H]
275044,[H]Oc1nc2c(Cl)c([H])c([H])c([H])c2c(O[H])c1N=O,223.9988697,0.0,20.0,0.0,15.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-44.338191178076336,4.685012660732271e-06,-39.104075470612,0.0,-5.234115707464338,4.685012658660213e-06,-44.199842811177,7.887965222053635e-06,-44.25222465835167,8.158490492858776e-06,-3.887,0.0535630469633684,4.987333333333333,0.0405257120027928,2.367,0.1477870089013239,6.753,0.0036055512754643,-10.716333333333331,0.2632134748323748,-6.792333333333333,0.1861083913565785,2.9676666666666667,0.2007394663072842,1.2533333333333332,1.049443820951523,-0.4453333333333333,0.4347324847918928,7.748666666666666,0.0780149558311308,0.0308392666666666,3.335121187202749e-06,0.01409436,3.1048349392506065e-07,0.0096743776666666,9.047216883295408e-07,6064.156,5.248128333034367,888.752,0.0,1481.254,0.0,8434.161999999998,5.248128333034518,41.44400000000001,0.0072111025509261,2.9810000000000003,0.0,4.968,0.0,49.393,0.0072111025509318,35.818,0.0226495033058131,32.318000000000005,0.0,42.111,0.0,110.247,0.0232594066992298,-0.3657908333333333,4.442086596784454e-05,-0.3472143,3.4950107295957725e-05,0.0185765333333333,7.746627223077954e-05,-0.3565026,9.874715185771034e-06,7376.031209333333,0.0061129798243074,134.1111566666667,0.0001385833082705,-1140.398437157585,0.0001345827645501,-1136.6588804850105,0.0,-3.739556672574357,0.0001345827646247,-3.5819582972527413,0.0512178330067248,4.752730874470815,0.0352529244882289,2.2331872777562816,0.1411479725202321,6.357818379209412,0.0030182176087796,0.0272886347918422,2.9437981642904677e-06,0.0141430190794565,2.809596457639323e-07,0.0093161361864433,8.581507104539475e-07,-83.34308047802016,0.0003870059186496,1052.9660869751965,0.0386169519984509,-3652.49288505063,0.0763831924742237,1542.482660486906,0.0382802556226582,-0.3144179995148639,2.920581339071874e-05,-0.0598580171298248,6.394118272401435e-05,0.254559982385039,7.531248646474994e-05,6.926933504672251,0.5054934791466668,[H][O][C][=N][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H5ClN2O3/c10-5-3-1-2-4-6(5)11-9(14)7(12-15)8(4)13/h1-3H,(H2,11,13,14)",[H]Oc1nc2c(Cl)c([H])c([H])c([H])c2c(O[H])c1N=O
275046,[H]Oc1nc2c(Cl)c([H])nn2c(O[H])c1[H],184.999204048,0.0,16.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.356524366589,6.966997506692364e-07,-32.168920803484,0.0,-4.1876035631049975,6.966997546077442e-07,-36.24477409754633,7.497693646181691e-07,-36.29058132375767,6.900882142721112e-06,-3.964,0.0065574385243022,2.0253333333333337,0.0116761865920913,0.4463333333333333,0.0884439558892145,4.474,0.0009999999999996,-2.005333333333333,0.0217332310836039,-3.616333333333333,0.0061101009266075,0.7266666666666667,0.0522525916422653,-2.026,0.0403608721412212,1.2183333333333333,0.1082881957248033,1.2786666666666668,0.0728445834179408,0.0426562966666666,2.3847501616187224e-06,0.0231057033333333,3.8201090734855644e-06,0.01498744,1.4027473044001744e-06,4238.530666666667,2.277319989226847,888.752,0.0,1481.254,0.0,6608.537,2.276761515837595,31.11433333333333,0.0086216781042518,2.9810000000000003,0.0,4.968,0.0,39.06333333333333,0.0086216781042494,23.79733333333333,0.0153079500042732,31.070000000000004,0.0,41.542,0.0,96.40933333333334,0.0153079500042793,-0.3794369999999999,1.360735095458928e-05,-0.2717143999999999,2.2402455222640277e-05,0.1077226666666666,1.8402264353470437e-05,-0.3255756999999999,1.6044936896112213e-05,4782.802287333333,0.0062192713665751,107.23037066666666,6.848600830442614e-05,-1005.1995870406864,7.62633564007553e-06,-1002.3078264245574,0.0,-2.891760616128712,7.626335774278771e-06,-3.395044515675897,0.0052908867691037,2.028585014348085,0.0093813923207539,0.4076748359306695,0.0757198815889842,3.976378100958221,0.0003088153603422,0.0394848103554705,8.098187572115296e-06,0.0206647741419466,3.906523932674634e-05,0.0142688153522261,1.6000884135488277e-05,-70.72063832171337,0.0002363627551439,770.5649759610111,0.0225781920313252,-2906.900018913889,0.0455792787437606,1201.863760057326,0.0232403518602473,-0.2871267960199645,1.723154290020784e-05,0.0296761358853635,1.5466082162990523e-05,0.3168029319053282,1.7019591308920574e-05,8.620651301248648,2.9312845717333325,[H][O][C][=N][C][=C][Branch1][C][Cl][C][Branch1][C][H][=N][N][Ring1][#Branch1][C][Branch1][Ring1][O][H][=C][Ring1][=N][H],"InChI=1S/C6H4ClN3O2/c7-3-2-8-10-5(12)1-4(11)9-6(3)10/h1-2,12H,(H,9,11)",[H]Oc1nc2c(Cl)c([H])nn2c(O[H])c1[H]
275048,[H]Oc1nc2c(F)c(Cl)c(F)c([H])c2c(O[H])c1N=O,259.9800260760001,0.0,20.0,0.0,17.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-52.789906601397504,0.002786144890585,-47.555789871216014,0.0,-5.234116730181494,0.0027861448905825,-52.665832088951,0.0032900714020795,-52.7218037769655,0.0034074316519202,-0.5325,0.3033488091290289,-1.5300000000000002,3.0914708473475856,-0.0395,0.0346482322781408,2.3615,1.9339370465452077,-12.082,3.56806081786732,1.5545000000000004,10.006268060570834,-0.4215,3.901108111806183,-0.587,0.0494974746830582,-0.3605,0.0120208152801713,12.504,0.3337544007200494,0.029909165,0.0013564924358248,0.0086986969999999,0.0002111845112692,0.006735995,5.7841334701059535e-05,7094.9425,20.66943832086509,888.752,0.0,1481.254,0.0,9464.949,20.668731214082477,46.97,0.0410121933088221,2.9810000000000003,0.0,4.968,0.0,54.919,0.0410121933088221,42.06,0.2347594513539393,33.188500000000005,0.0120208152801759,42.554,0.0,117.8025,0.2467802666341127,-0.38538925,0.0042588334324084,-0.3615810999999999,0.0046223570286163,0.02380815,0.000363523596208,-0.3734851999999999,0.0044406305858515,7802.37126,0.6995039690754533,135.5865235,0.0025264925291816,-1338.667829604894,0.000897040772686,-1334.8828376276851,0.0,-3.784991977208733,0.0008970407726058,-0.5159103258972458,0.4090484107229858,-1.6263191523870255,2.6102226760558644,-0.0526005967393131,0.00932191376598,2.157846292657379,1.8696944185209212,0.0294490655573109,0.0009050434620759,0.0083476277873858,0.000232182723958,0.006502129392569,9.681518459980528e-05,-97.7681360080453,0.0030720523599232,1299.663180307212,0.9314732163336936,-4421.044963040069,2.0326354072582427,1880.4933758206544,1.103245171535367,-0.3240918210054054,0.0019146739117684,-0.0722881098377997,0.0063026158244452,0.2518037111676056,0.0082172897362137,6.851931506066184,0.64785309291,[H][O][C][=N][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Branch1][C][F][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H3ClF2N2O3/c10-4-3(11)1-2-6(5(4)12)13-9(16)7(14-17)8(2)15/h1H,(H2,13,15,16)",[H]Oc1nc2c(F)c(Cl)c(F)c([H])c2c(O[H])c1N=O
275049,[H]Oc1nc2c(F)c(Cl)c(F)c([N+](=O)[O-])c2nc1O[H],276.9701896640001,0.0,20.0,0.0,18.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-57.110243962491005,0.0036195090807155,-51.74244184757001,0.0,-5.367802114920994,0.0036195090807166,-56.99050047990634,0.0035349993720845,-57.049374801953,0.0034027484567417,4.859666666666667,1.116018518364876,-4.596,1.24457502787096,-1.0586666666666666,0.0639087891712348,6.780333333333334,1.6302129717718894,7.215333333333334,7.412357272375187,4.469666666666666,2.6996500390482714,-16.204333333333334,6.160484504755558,-4.782666666666667,3.662152418091488,3.799,3.590296227332781,8.988666666666665,1.2783295089034483,0.0176288833333333,4.049434693056991e-05,0.0107465199999999,2.883798189882026e-05,0.0068132173333333,9.90403838508945e-06,7783.434333333334,46.032966114875855,888.752,0.0,1481.254,0.0,10153.440333333334,46.0329661148762,49.656666666666666,0.1539621165525271,2.9810000000000003,0.0,4.968,0.0,57.60566666666667,0.1539621165525256,47.678,0.2802623770683479,33.49166666666667,0.0032145502536641,42.742,0.0,123.91166666666668,0.2834754545517672,-0.4132165666666667,0.0016498843484721,-0.3399539333333334,0.0015695767115159,0.0732626666666666,0.000390544355142,-0.3765852333333333,0.0015983192620166,8126.390515333333,1.5744116762982954,136.68173266666668,0.011547064663079,-1429.7942496821822,0.001558805177201,-1426.0813414781653,0.0,-3.712908204016988,0.0015588051771668,4.178127318397223,1.0105814548145011,-3.887978325071336,1.1411209487718117,-0.8766665766325984,0.0398659732634072,5.780423107383022,1.489156032500735,0.0176493322957546,3.8509715897266334e-05,0.00999512638046,7.364688005151611e-05,0.0065059314176141,1.18473676406811e-05,-104.70997342419052,0.0030272526137376,1465.8561818225592,0.9302287581699704,-4877.947496800975,1.9428848828116387,2087.0184493035035,1.014009482190129,-0.3352806513468778,0.0008768774734717,-0.0363251617517331,0.0014078521063654,0.2989554895951447,0.0022708474766294,8.134997409569321,1.9935797277333327,[H][O][C][=N][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H2ClF2N3O4/c9-1-2(10)4-5(6(3(1)11)14(17)18)13-8(16)7(15)12-4/h(H,12,15)(H,13,16)",[H]Oc1nc2c(F)c(Cl)c(F)c([N+](=O)[O-])c2nc1O[H]
275050,[H]Oc1nc2c(F)c(F)c(F)c(F)c2c(O[H])c1N=O,262.00015480400003,0.0,20.0,0.0,18.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-57.16828470668033,0.0023248705035738,-51.918461900795,0.0,-5.249822805885323,0.0023248705035733,-57.04955294680966,0.0016492216401852,-57.10708484573834,0.001764084989322,-0.638,0.9396387603754968,0.9216666666666667,1.7375374336495122,0.0693333333333333,0.6267585925484654,1.8343333333333331,1.0666575520443915,-18.500333333333334,3.6759610081356056,5.369,0.6512426583079467,2.1633333333333336,4.729025727708968,-8.170666666666667,0.2918172944383753,-1.75,0.6287089946867311,16.337333333333333,1.0770981075711406,0.0248846499999999,0.000102416359533,0.0101367233333333,1.004043989740254e-05,0.0072030409999999,4.0976128415854665e-06,7628.260666666666,43.02109180777831,888.752,0.0,1481.254,0.0,9998.266666666666,43.02109180777811,49.684000000000005,0.1922810443075433,2.9810000000000003,0.0,4.968,0.0,57.633,0.1922810443075438,45.363,0.2382456715241651,33.15200000000001,0.0034641016151383,42.571000000000005,0.0,121.086,0.2417085021260041,-0.3865928,0.001539472484327,-0.3640437666666665,0.0061503680851907,0.022549,0.0046109016330865,-0.3753183,0.0038448954459126,6835.934402666667,0.4593399471469829,124.75500733333332,0.0201319289272813,-1077.4533488811542,0.0006572499391253,-1073.6206379760254,0.0,-3.83271090512873,0.0006572499391415,0.7019076593169649,1.0259327558736588,0.7605838641994233,1.7498221099531592,0.3599690898841083,0.6578354310924068,1.3629913262122308,1.887234680955664,0.0248718443929601,8.169521259060355e-05,0.0099654613951221,4.648917008034411e-06,0.0071151186522008,9.654397192077916e-06,-91.724053592176,0.0012566608605205,1342.2902791949698,1.167652995663806,-4148.040981038895,1.8190275020245164,1820.0327301923048,0.6508404773284596,-0.3225173546414603,0.0046327366471624,-0.062163539074042,0.0068065513143625,0.2603538155674182,0.0021739720824927,7.084591816931246,0.6135898586,[H][O][C][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H2F4N2O3/c10-2-1-6(5(13)4(12)3(2)11)14-9(17)7(15-18)8(1)16/h(H2,14,16,17)",[H]Oc1nc2c(F)c(F)c(F)c(F)c2c(O[H])c1N=O
275051,[H]Oc1nc2c(F)c(F)c(F)c(F)c2nc1O[H],234.005240184,0.0,18.0,0.0,16.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-51.053589128706,7.097005662299102e-07,-46.357558579054,0.0,-4.696030549651999,7.097005662779295e-07,-50.94488802173733,1.69946827156797e-06,-50.99784128382567,2.6645706133136973e-06,-5.657333333333334,0.418078142616106,-1.7613333333333332,2.9101608775690275,-0.3483333333333333,0.5280400868620992,6.418333333333333,0.0005773502691897,3.151666666666667,2.5097452725990608,4.850666666666666,8.42193952325314,-12.707333333333333,3.249431078409471,-2.137333333333333,1.7974026631039948,4.498333333333333,1.8761002993798956,9.556,0.7387279607541617,0.03022825,4.026164427836358e-07,0.0132380733333333,4.986314604327112e-07,0.0092063296666666,2.0819782259449445e-07,6343.329666666667,1.081015417713322,888.752,0.0,1481.254,0.0,8713.336000000001,1.0804475924356718,43.09633333333333,0.0081445278152431,2.9810000000000003,0.0,4.968,0.0,51.04533333333333,0.0081445278152472,36.76566666666667,0.0023094010767567,32.45,0.0,42.234,0.0,111.44966666666666,0.0023094010767541,-0.4069083333333332,2.5669502007862977e-05,-0.3268835333333333,2.817912939271185e-05,0.0800247666666666,3.6115555282046575e-06,-0.3668959333333333,2.6892811926823435e-05,5412.116255333333,0.0046225646921303,110.93162566666668,8.280901721430115e-05,-964.3257590706928,2.6333050965994034e-06,-960.8458590205588,0.0,-3.4799000501336272,2.6333052119986017e-06,-3.907872357626768,0.3803412826263143,-1.398529600277458,2.6417978890647182,-0.1868056252228452,0.475194837346824,4.707648895864554,0.0003784591773326,0.0301628747533047,2.988018806593741e-07,0.0126138696512391,4.163165311900071e-07,0.0088943647834576,1.9028794465884602e-07,-81.97487072233373,9.419799203913588e-05,1114.3409586647178,0.01153764582769,-3540.065864516705,0.0235272291367351,1543.38327479476,0.0120870696665212,-0.3245455997690037,1.927002576808181e-05,-0.0178836315591516,2.222972796356209e-05,0.3066619682098519,2.0634781971934077e-05,8.344701481745565,2.177585935673333,[H][O][C][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H2F4N2O2/c9-1-2(10)4(12)6-5(3(1)11)13-7(15)8(16)14-6/h(H,13,15)(H,14,16)",[H]Oc1nc2c(F)c(F)c(F)c(F)c2nc1O[H]
275122,[H]Oc1nc2c([H])c(Br)c(Br)c(N([H])[H])c2nc1O[H],332.8748506000001,0.0,20.0,0.0,15.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-44.77935207323833,0.0024550036113623,-39.763149917657,0.0,-5.01620215558133,0.0024550036113612,-44.64189245183434,0.0023809232046383,-44.69827883558767,0.0023727999761838,4.974666666666667,0.6706745360704645,-3.977,1.5614938360429094,-1.1363333333333332,0.0792548631525746,6.506,1.4852336516521565,-21.561666666666667,6.064538756849803,6.351999999999999,7.344039487911268,13.937666666666669,6.222103851056597,7.41,0.8948703816754698,-0.4273333333333333,2.396054534716048,7.624,0.1595869668863974,0.0219496833333333,9.590724807507149e-05,0.0067845453333332,1.418411641006051e-05,0.0051829816666666,2.951403790288606e-06,6956.203,14.885041921338132,888.752,0.0,1481.254,0.0,9326.209,14.885041921338788,45.99066666666667,0.1089694146691286,2.9810000000000003,0.0,4.968,0.0,53.93966666666668,0.1089694146691299,41.371,0.0761511654539851,34.00299999999999,0.0017320508075699,43.302,0.0,118.67533333333334,0.0751620471603457,-0.3842559333333333,0.0006607684339716,-0.2993829666666666,0.0011986436431789,0.0848729999999999,0.0005406080188084,-0.3418194666666665,0.0009292852862998,9617.941503,2.450362240549002,154.944862,0.0206317361605834,-5769.734826663414,0.0016330320717234,-5766.132211741017,0.0,-3.602614922396848,0.0016330320721191,2.185764501554069,0.5855029471993054,-3.2524107034941507,1.4660204193110766,-0.5632826609346696,0.0722260719940854,3.973499964207005,1.524380865470471,0.0218034524121993,1.848607384137798e-05,0.004965213541466,5.209137268261463e-05,0.0040444458504062,3.522870575249327e-05,-194.76745501189268,0.0013414715768499,1703.5455860447482,0.2070111586891648,-11403.45373583083,0.3207330609235561,4124.952622558008,0.1144610132767611,-0.2815513392175815,0.0004658732682501,-0.0029082565266279,0.0009388992952971,0.2786430826909535,0.0004814173971263,7.582268380336614,2.3095131522,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H5Br2N3O2/c9-2-1-3-6(5(11)4(2)10)13-8(15)7(14)12-3/h1H,11H2,(H,12,14)(H,13,15)",[H]Oc1nc2c([H])c(Br)c(Br)c(N([H])[H])c2nc1O[H]
275123,[H]Oc1nc2c([H])c(Br)c(Br)c([H])c2nc1O[H],317.8639515680001,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.33428431239067,1.5864006727212327e-06,-36.763842992442,0.0,-4.570441319948664,1.5864006790209486e-06,-41.214083133546005,5.009458621467521e-07,-41.267349991606665,9.736083026176191e-06,-6.613,0.0141067359796657,-2.4026666666666667,0.0289885034683291,0.2313333333333333,0.1461996352024632,7.040666666666667,0.0051316014394465,-11.027,0.0515072810387038,9.454666666666666,0.0962617958139852,0.6699999999999999,0.1200166655094199,4.610666666666667,0.2653720658496917,-2.232666666666667,0.3555071494827261,10.357666666666669,0.1439768499910084,0.0259247366666666,6.195474827108353e-05,0.0068045146666666,2.770500375985182e-06,0.0053898333333333,9.892948667276991e-07,5904.698666666666,1.8482695510488645,888.752,0.0,1481.254,0.0,8274.704666666667,1.84826955104858,39.63233333333333,0.0085049005481124,2.9810000000000003,0.0,4.968,0.0,47.58133333333333,0.0085049005481195,35.149,0.0180277563773222,33.79533333333333,0.0025166114784273,43.165,0.0,112.10933333333332,0.0201080415091388,-0.3917889666666667,1.433957228559858e-05,-0.3144099999999999,2.1733844574707307e-05,0.0773789666666666,1.7851143754196822e-05,-0.3530994666666666,1.6122137988906264e-05,8485.409865333333,0.0823070198246755,146.01361633333332,0.000774289566836,-5714.423929388061,6.643855804673796e-05,-5711.107302339423,0.0,-3.316627048638717,6.643855751916394e-05,-3.557922259236791,0.0137408050389289,-2.3110222745776823,0.0225521329937495,-0.0399645358098355,0.1207696524482221,4.24398611560381,0.0018368329485614,0.0259552956786499,5.8317306024966575e-05,0.0047340891169811,3.1242606748774293e-06,0.0040114742830309,1.1010428669221432e-06,-189.6865080679437,0.0003381132730988,1523.9217850817577,0.3672955938743556,-10969.296253952996,0.7375095658771414,3920.647140552405,0.3705875490013641,-0.3124370295464171,3.344053141644382e-05,-0.0144411249464206,2.9094139344580843e-05,0.2979959045999965,7.79718008409151e-06,8.108885758432345,2.1055900135533334,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H4Br2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)",[H]Oc1nc2c([H])c(Br)c(Br)c([H])c2nc1O[H]
275124,[H]Oc1nc2c([H])c(Br)c(Br)c([N+](=O)[O-])c2nc1O[H],362.8490297760001,0.0,20.0,0.0,17.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-51.777660622375,1.541039661809071e-06,-46.51139829053701,0.0,-5.266262331837997,1.5410396619034571e-06,-51.65262601166933,1.8565735629061467e-06,-51.712206641053,1.119103921555465e-05,6.248,0.0225388553391693,-1.5916666666666668,0.0220529665426974,-2.0163333333333333,0.0831043520721588,6.756666666666667,0.0025166114784242,-9.133,0.0441927595879681,-11.714666666666666,0.0655769268366037,-4.098333333333334,0.0809032343811629,2.865333333333333,0.2645001575298835,3.851,0.4721143929176487,13.231333333333334,0.1237147256123274,0.01564118,4.40155654285984e-06,0.0066462803333333,6.303906195901374e-07,0.0047116096666666,2.663350020804186e-07,7661.756333333334,2.273597663028855,888.752,0.0,1481.254,0.0,10031.762666666667,2.273592385044501,48.36366666666667,0.0030550504633039,2.9810000000000003,0.0,4.968,0.0,56.312666666666665,0.0030550504633043,47.38666666666666,0.0221885856541889,34.45433333333333,0.0005773502691893,43.557,0.0,125.39766666666668,0.0221885856541953,-0.4080098666666666,1.5988850281834565e-05,-0.3446108999999999,2.5180945176863425e-05,0.0633989333333333,3.952775396266519e-05,-0.3763103666666667,7.437965671691748e-06,10602.0492,0.0171035894487072,160.82928533333333,0.0001203508759071,-5918.682493069285,6.683978810111828e-05,-5915.080585145369,0.0,-3.60190792391586,6.683978763605971e-05,3.495382444489832,0.0103273195757576,-0.4803809051426007,0.0102868885754113,-1.0494477654932055,0.0402612060960375,3.681171611571943,0.0020192116653388,0.0157185465281612,4.38425877100293e-06,0.0048048861945548,5.471068278209197e-07,0.0037094159743061,2.978317738650628e-07,-206.39100374880437,0.0002319545643965,2025.2504086789988,0.0661201005770792,-12248.420645382152,0.1356732250774759,4510.891046893954,0.0697923513809047,-0.3261283174696315,8.99308065156462e-06,-0.0401364746552889,3.0369965974590214e-05,0.2859918428143426,3.936198716570007e-05,7.782238431558202,1.725173734506666,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3Br2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",[H]Oc1nc2c([H])c(Br)c(Br)c([N+](=O)[O-])c2nc1O[H]
275125,[H]Oc1nc2c([H])c(Br)c(C(F)(F)F)c([H])c2nc1O[H],307.9408241280001,0.0,21.0,0.0,17.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-53.603273487380335,0.0024225300319201,-48.36681988528702,0.0,-5.236453602093317,0.0024225300319212,-53.467211916493,0.0023369532927519,-53.52474298333567,0.0023434003389831,-6.550666666666667,0.4346358629166868,-2.961,1.5035328396812624,-1.0063333333333333,0.6575213558002001,7.343666666666667,1.0077679957873902,-11.140666666666668,4.779188459700386,1.8746666666666676,8.998219008966903,3.5766666666666667,4.251165644071439,1.4509999999999998,2.463951906998187,-1.1093333333333335,1.0796913139102924,7.564,0.5847999658002734,0.0236441866666666,8.954611679650614e-05,0.0068139446666666,1.2824360893787696e-05,0.0054401713333333,3.392578124810208e-06,7332.106333333333,5.176336574579944,888.752,0.0,1481.254,0.0,9702.112333333333,5.176336574579225,48.65200000000001,0.0909450383473481,2.9810000000000003,0.0,4.968,0.0,56.601,0.090945038347343,44.146,0.0121243556529784,33.876666666666665,0.0011547005383806,43.06199999999999,0.0,121.08433333333332,0.0135769412362747,-0.3993708333333334,0.0021528259157055,-0.3217811333333333,0.0012219198391601,0.0775897333333333,0.0033747003042245,-0.360576,0.0004655118795476,8528.453949333334,2.357956910082074,142.36660633333335,0.020967305366534,-3477.823231828626,0.0013488136300507,-3473.891644253946,0.0,-3.931587574679572,0.0013488136301169,-4.114386682827589,0.3610676340539793,-1.850781093121577,1.399709317483067,-0.6562417148659403,0.5239627216922547,4.678424325956894,0.8419881894651646,0.0230383180428076,5.257974230056025e-05,0.0058528156246584,4.543529288824346e-05,0.0047885415827979,3.261057732835393e-05,-147.2550390613634,0.0016371546544766,1595.4379342568902,0.0749207143191813,-7997.06308030137,0.0607465780903154,3071.0692969074976,0.0206614639726381,-0.3211353406338413,0.0018720260621642,-0.0195363190915687,0.0009467610204426,0.3015990215422724,0.0009253385826337,8.206931614795392,2.111325269626667,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H4BrF3N2O2/c10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6/h1-2H,(H,14,16)(H,15,17)",[H]Oc1nc2c([H])c(Br)c(C(F)(F)F)c([H])c2nc1O[H]
275127,[H]Oc1nc2c([H])c(Br)c(Cl)[n+]([O-])c2nc1O[H],290.9046307360001,0.0,18.0,0.0,15.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.087586608480336,8.952956838977077e-07,-41.384680732523,0.0,-4.702905875957332,8.952956870977797e-07,-45.97390695051033,6.50981564610604e-06,-46.027857617116005,9.293062181909558e-06,-5.232333333333333,0.0051316014394471,0.4353333333333333,0.0104083299973306,-0.366,0.0992320512737694,5.264,0.0019999999999997,3.0066666666666664,0.0457638867813182,-4.329666666666667,0.1387527777499723,-12.581666666666669,0.0822455672564382,-0.388,0.1484957911861477,-0.0673333333333334,1.4964228457669757,9.575333333333331,0.0569239258425957,0.0286007933333333,5.340078026895125e-06,0.007819053,2.731446503227356e-07,0.006140384,1.1437219941924141e-07,6266.566,0.6541475368752283,888.752,0.0,1481.254,0.0,8636.572333333334,0.6545031194219282,41.81466666666667,0.0040414518843261,2.9810000000000003,0.0,4.968,0.0,49.763666666666666,0.0040414518843274,37.22133333333333,0.0077674534651512,33.43,0.0,42.898,0.0,113.54866666666668,0.0073711147958348,-0.4043828333333332,3.415162270379125e-06,-0.3273594333333333,1.2997820330090833e-05,0.0770233666666666,1.5562883194744804e-05,-0.3658711333333333,5.510293398121207e-06,8127.838797333334,0.0140232907093158,140.22999733333333,0.0001029967636956,-3691.659368442975,5.248702201561682e-06,-3688.437284182128,0.0,-3.222084260847017,5.248702019096347e-06,-3.4532783768874964,0.0048082758268253,-0.8275420421246024,0.0093683155336744,-0.2311838350187076,0.0193969946598852,3.5586129206906114,0.0018075673275665,0.0287602786295343,5.266676121593303e-06,0.0061343657530969,2.350916102534489e-07,0.0050559775500053,8.238219810413049e-08,-148.79016169250323,0.0002086085600749,1427.98394283591,0.0247830756974078,-7954.490521404303,0.0491878866240468,2983.647178196163,0.0245835017201543,-0.2986903379200525,1.0545241751492451e-05,-0.0317222909217392,2.090535060148517e-05,0.2669680469983133,2.342604831681081e-05,7.264574314089904,2.0959136397133333,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][Cl][N+1][Branch1][C][O-1][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C7H3BrClN3O3/c8-2-1-3-5(12(15)4(2)9)11-7(14)6(13)10-3/h1H,(H,10,13)(H,11,14)",[H]Oc1nc2c([H])c(Br)c(Cl)[n+]([O-])c2nc1O[H]
275128,[H]Oc1nc2c([H])c(Br)c(Cl)c([N+](=O)[O-])c2nc1O[H],318.89954535600015,0.0,20.0,0.0,17.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-52.25045814791434,0.0012466928475661,-46.945584054264,0.0,-5.304874093650329,0.0012466928475609,-52.12506841017433,0.0012756283695054,-52.183971568491,0.0009337992594102,5.211,0.2438462630429268,-1.941,2.9063874483626577,-0.9893333333333332,0.36087440105019,6.010999999999999,1.512948445916119,9.023666666666667,1.3804207088179072,-1.8103333333333336,9.830089385826222,-16.417999999999996,0.7943531960028858,-1.4356666666666669,3.967358105003043,-1.1153333333333333,1.1824729736164517,7.394333333333333,2.034239989119605,0.0175212366666666,0.0001328143186306,0.007531344,3.1004488384750456e-06,0.005350913,1.4196222349624851e-05,7553.772666666667,67.42750671894474,888.752,0.0,1481.254,0.0,9923.778666666669,67.42750671894545,48.006,0.0692820323027572,2.9810000000000003,0.0,4.968,0.0,55.955000000000005,0.0692820323027515,46.711000000000006,0.7162932360423325,34.091,0.0043588989435413,43.17,0.0,123.972,0.7206434624694765,-0.4047483,0.0007437412722177,-0.3363631999999999,0.0038283254185087,0.0683850999999999,0.0045713902578975,-0.3705557666666666,0.0015427644160187,9874.970598666669,0.9203093807502724,154.16324799999998,0.0132660738728499,-3804.837042002293,0.001009744945547,-3801.212063137594,0.0,-3.624978864697823,0.0010097449457607,3.710682973467009,0.2710045703648402,-2.6739325914486063,2.6859579421066355,-0.7823176070937462,0.333686226040684,4.894343103780945,1.9400837926281305,0.0175390037498249,0.0001961297718506,0.0060979406087601,2.4779166302302158e-05,0.0045871746524047,1.878789826398173e-05,-158.57314687546264,0.003221451786981,1692.041894427414,1.6886100624183762,-8635.279445337745,3.412178789496361,3296.9856047655435,1.7276985159284712,-0.3274026548977595,0.0001681382114181,-0.0367374991637232,0.0035788948161687,0.2906651557340362,0.0034121640412555,7.909405818741154,1.860854310139999,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3BrClN3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",[H]Oc1nc2c([H])c(Br)c(Cl)c([N+](=O)[O-])c2nc1O[H]
275129,[H]Oc1nc2c([H])c(Br)c(F)c([N+](=O)[O-])c2nc1O[H],302.9290958960001,0.0,20.0,0.0,17.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-52.42419859262867,0.0023338624501562,-47.082398883541,0.0,-5.341799709087664,0.0023338624501567,-52.297650241015,0.002256561468934,-52.35551318719801,0.0022442785395058,6.266666666666667,0.2700154316577726,-0.9623333333333334,1.543867006362055,-0.6429999999999999,0.5093319153557924,6.514,0.0391279950930276,-4.974,5.140285692449399,8.668666666666667,8.59206845487938,-5.5633333333333335,4.586228334190671,-1.242,2.478434788329118,2.793,1.535313648737612,10.537,1.638361071314867,0.01921508,4.543848478987746e-05,0.0079349,1.3828995661291408e-05,0.0056978769999999,1.8697938388899567e-06,7307.954666666666,10.797974825555542,888.752,0.0,1481.254,0.0,9677.960666666668,10.7979748255561,47.05,0.0866256313108305,2.9810000000000003,0.0,4.968,0.0,54.999,0.0866256313108296,44.88466666666667,0.0268576494379801,33.885333333333335,0.0005773502691928,43.013000000000005,0.0,121.783,0.0262868788561915,-0.4096161666666666,0.001910918889784,-0.3410647333333332,0.0009037072608612,0.0685514,0.0028094372087661,-0.3753404666666666,0.0005108716309733,8528.832439333333,2.18223239835838,142.36926933333334,0.0196342614410139,-3444.520203483509,0.0011705122265637,-3440.837884914598,0.0,-3.682318568910887,0.00117051222652,3.976156942846176,0.2110073700781123,-1.4282122401410615,1.4123726120967857,-0.1714332255049776,0.4713048218419149,4.39157941296977,0.3885865564445197,0.019226003361487,6.481641228081041e-05,0.0066733915443408,7.288317034535926e-05,0.0050175446154865,3.53136320010254e-05,-145.30978623178575,0.001521408584187,1551.277692938792,0.0996587659271766,-7857.678725452331,0.1739332585605061,3007.2021498675063,0.1095518479713752,-0.3287830047501649,0.0015799293057929,-0.0365633575106702,0.0005629441367162,0.2922196472394946,0.0010852297644932,7.951705708892784,1.86537956596,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3BrFN3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",[H]Oc1nc2c([H])c(Br)c(F)c([N+](=O)[O-])c2nc1O[H]
275132,[H]Oc1nc2c([H])c(Br)c([H])[n+]([O-])c2nc1O[H],256.94360308800003,0.0,18.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.04731292740234,0.0036731499531514,-37.295638361498,0.0,-4.751674565904334,0.0036731499531535,-41.925231286867664,0.0035750262743023,-41.975919290524,0.0035507037067384,-3.921666666666667,0.7376546165607136,-4.573,1.5260429220700182,0.1269999999999999,0.2401645269393462,6.041,1.6272618105271204,-1.2786666666666664,6.884326425536004,9.468666666666666,6.099748710671066,-7.775666666666666,6.483533090324544,-3.327666666666667,0.5163374219764951,1.6050000000000002,1.328370053863004,9.054333333333334,0.4260708078868268,0.04221771,0.0002207867360146,0.0085376686666666,1.813369163555387e-05,0.00710156,6.286821056782279e-06,5416.233333333334,16.89700853208366,888.752,0.0,1481.254,0.0,7786.239666666667,16.89643223681658,37.903666666666666,0.1348196325960413,2.9810000000000003,0.0,4.968,0.0,45.85266666666666,0.1348196325960469,31.34633333333333,0.0540493601565593,32.81133333333333,0.0023094010767541,42.524,0.0,106.68166666666669,0.0517815926110198,-0.4009628,0.0021590123575375,-0.3217911,0.0008248060863015,0.0791717,0.0029838184194082,-0.361377,0.0006671031629366,6690.417108666667,1.5883972657577858,127.51286633333332,0.0107678712999943,-3232.2170334245334,0.0021595313095966,-3228.9511273877947,0.0,-3.2659060367389734,0.0021595313097282,-2.155669212969946,0.6900352831148692,-4.6569276760864,1.4054221036440446,0.3156817016733046,0.2325773212195509,5.143611412268001,1.5718316577502305,0.0406694141912119,0.0002156697495363,0.007230541387242,4.936556471985678e-05,0.0062076208316423,3.142190967941421e-05,-128.3126583330786,0.0023551789989063,1146.3540686960732,0.0029793355700073,-6757.496353783128,0.0867715735094212,2507.247223118868,0.0881853193821495,-0.2937985627681814,0.0007276872991145,-0.0270020340195718,0.0006199589451624,0.2667965287486095,0.0013475913501743,7.259907062389914,2.15437279738,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][N+1][Branch1][C][O-1][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C7H4BrN3O3/c8-3-1-4-5(11(14)2-3)10-7(13)6(12)9-4/h1-2H,(H,9,12)(H,10,13)",[H]Oc1nc2c([H])c(Br)c([H])[n+]([O-])c2nc1O[H]
275133,[H]Oc1nc2c([H])c(Br)c([H])c(Br)c2nc1O[H],317.8639515680001,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.33698073194667,0.0005220142527886,-36.763842992442,0.0,-4.573137739504666,0.0005220142527896,-41.216633254584,0.0005198010426417,-41.27017465802567,0.0005312454626015,-4.974666666666667,0.2536539637642851,-1.7806666666666668,2.2667548022080672,1.6806666666666663,1.8457156696884092,5.980333333333333,1.0421177156796313,4.038,0.3294419523982944,4.76,7.048597803818857,-4.601,0.8536884677679558,-3.8256666666666663,5.880996627556704,12.003666666666668,0.3379013662791757,0.5630000000000001,0.9094855688794627,0.0155131966666666,1.1166025852259552e-05,0.0083073006666666,2.877850123471447e-06,0.0054101643333333,1.3893283749111998e-07,5922.332000000001,2.088887981678575,888.752,0.0,1481.254,0.0,8292.338000000002,2.088887981679201,39.578,0.0030000000000001,2.9810000000000003,0.0,4.968,0.0,47.52700000000001,0.0030000000000001,35.419000000000004,0.0247588368062799,34.10366666666667,0.0005773502691893,43.165,0.0,112.68733333333334,0.0243789526709757,-0.3955813999999999,0.0001354958670955,-0.3165136333333333,0.0001437090927302,0.0790677666666666,0.000278873489836,-0.3560475333333333,7.91538586128728e-06,8482.621649,1.876674496646065,145.98177333333334,0.0161311605389541,-5714.4261135038605,0.0003948762237422,-5711.107302339423,0.0,-3.318811164437648,0.0003948762236168,-2.92357714672865,0.0997262914381325,-0.9296777104930184,2.1251693957585567,0.9103953723392268,1.711546377657069,3.883020373120032,0.4467057622231376,0.0136060308884777,0.0003688609122608,0.0071651608958755,3.105975702687719e-05,0.0046927996543841,2.997826889035125e-05,-189.6864824337532,8.38745373423676e-05,1492.2888991449695,0.1235088216455517,-10906.109960467204,0.1309578644613017,3889.091846401305,0.0082007111320219,-0.312596446647843,0.0022648610668107,-0.0158373882097737,0.0001568168989308,0.2967590584380692,0.0021083195718111,8.075229442781676,2.1515446258733326,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][C][Br][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H4Br2N2O2/c9-3-1-4(10)6-5(2-3)11-7(13)8(14)12-6/h1-2H,(H,11,13)(H,12,14)",[H]Oc1nc2c([H])c(Br)c([H])c(Br)c2nc1O[H]
275134,[H]Oc1nc2c([H])c(Br)c([H])c(C(F)(F)F)c2nc1O[H],307.9408241280001,0.0,21.0,0.0,17.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-53.60622708794867,1.5963205445088682e-06,-48.36681988528701,0.0,-5.23940720266166,1.59632054703645e-06,-53.47009237939034,1.729048076828567e-06,-53.527908660425,6.515904678391043e-06,4.468333333333334,0.0255016339345796,-1.641,0.0069282032302756,-0.7999999999999999,0.1453719367691027,4.828666666666667,0.0015275252316515,4.1626666666666665,0.0523481932193781,-5.310666666666666,0.1417615368614957,-11.195,0.2238235912498951,1.4760000000000002,0.1591445883465725,3.5800000000000005,0.6904006083427219,7.031999999999999,0.275842346277724,0.0157627933333333,3.249158865510736e-06,0.0080148006666666,1.0364522821999705e-07,0.0054645673333332,3.415147630189637e-07,7371.207666666666,3.014950469465613,888.752,0.0,1481.254,0.0,9741.214,3.014973797565109,48.671,0.008888194417315,2.9810000000000003,0.0,4.968,0.0,56.620000000000005,0.0088881944173142,44.50966666666667,0.0170391705588458,34.11333333333334,0.0005773502691928,43.06199999999999,0.0,121.68433333333331,0.0165630109984095,-0.3988132999999998,1.830273203648709e-05,-0.3245465666666667,3.066355056632435e-05,0.0742667333333332,1.4738498340532763e-05,-0.3616799666666666,2.412764665965101e-05,8527.105105666667,0.0223728637483656,142.36274933333334,0.0001720620043221,-3477.826310817422,8.834664916633028e-06,-3473.891644253946,0.0,-3.93466656347573,8.834664915798792e-06,2.598158161918175,0.0167484194641483,-1.1563327553326344,0.0030181093091419,-0.4422760328791799,0.0953842296096577,2.8791308824858497,0.0022043266007579,0.0157216460726538,2.9766349858009727e-06,0.0070538682071446,1.231133954094785e-07,0.0049960042512337,3.310778335404904e-07,-147.2542199256061,0.0002897521443339,1569.425084006709,0.0562399357243524,-7944.908129666314,0.1132745157883616,3044.92367565138,0.0572127727557197,-0.3221798742916484,1.7635129025884428e-05,-0.0231682214743775,4.481480674661857e-05,0.299011652817271,3.150366924534814e-05,8.136525689471888,2.020901787426665,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H4BrF3N2O2/c10-3-1-4(9(11,12)13)6-5(2-3)14-7(16)8(17)15-6/h1-2H,(H,14,16)(H,15,17)",[H]Oc1nc2c([H])c(Br)c([H])c(C(F)(F)F)c2nc1O[H]
275189,[H]Oc1nc2c([H])c(C#N)c([H])c([H])c2o1,160.027277368,0.0,16.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.128808201346665,0.0012852634592191,-28.667164249974,0.0,-4.461643951372674,0.0012852634592161,-33.013877474808,0.0011246774345835,-33.05820912052966,0.0010764709646765,4.19,0.2310649259407405,-3.329333333333333,1.8293704745986616,0.1593333333333333,0.0940070919310523,5.478666666666666,1.182702977646261,-9.779666666666666,1.5148073584893,3.4766666666666666,10.33630423958841,3.148,1.6567398709513814,1.3293333333333333,0.755879840539046,-1.4993333333333334,1.535213448785977,6.6323333333333325,0.1645306455750213,0.1099709,0.0005807086705052,0.0183200099999999,2.7375501821886143e-05,0.0157038933333333,8.331520469477426e-06,3898.971333333333,19.976196092683416,888.752,0.0,1481.254,0.0,6268.977666666667,19.976479678195773,29.25333333333333,0.1128996604659784,2.9810000000000003,0.0,4.968,0.0,37.202333333333335,0.1128996604659764,21.888,0.1047998091601317,30.313,0.0034641016151376,41.103,0.0,93.304,0.1013262058896966,-0.4182514999999999,3.609584463614289e-05,-0.2799248333333333,3.6401968811179805e-05,0.1383266666666666,1.8974017321936452e-05,-0.3490881666666667,3.498575900752083e-05,4298.187654333334,1.0056540952267627,102.796205,0.0072987505095071,-566.5845136282702,0.0023363090274021,-563.3929592365523,0.0,-3.1915543917179625,0.002336309027394,4.760873277014174,0.2476928624166263,-3.241228294635881,1.5990678067602635,0.1934417872085727,0.0920215003840242,5.8551111260420505,1.008310729860369,0.089905230223612,0.0008410502417935,0.0177682766098344,1.7222930394247477e-05,0.0155963203368555,4.687205737371789e-05,-52.63187799416957,0.0011414215413197,618.3703775242092,0.1168555173312716,-1994.3936831292283,0.2421758154759213,862.077929738471,0.1241326167682788,-0.3274710166317584,0.0001892515235027,0.0120633075203577,0.0002401527918523,0.3395343241521162,5.569023110207775e-05,9.239204308232896,3.7640622573333338,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][O][O][Ring1][=C],"InChI=1S/C8H4N2O2/c9-4-5-1-2-7-6(3-5)10-8(11)12-7/h1-3H,(H,10,11)",[H]Oc1nc2c([H])c(C#N)c([H])c([H])c2o1
275210,[H]Oc1nc2c([H])c(C(F)(F)F)c(Cl)c(Cl)c2nc1O[H],297.95236735600014,0.0,21.0,0.0,18.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-58.12307090549134,2.678884270274041e-07,-52.89004802003901,0.0,-5.233022885452321,2.678884264405844e-07,-57.994826375969005,5.039844356552134e-06,-58.05448920250234,1.3605772077912037e-06,-4.699333333333333,0.0255016339345799,0.6826666666666666,0.1454590434910574,-0.475,0.0407308237088325,4.774333333333334,0.0011547005383797,-11.092333333333334,0.0620671679177745,2.5813333333333333,0.3265230977026483,4.243,0.1110720486891281,1.8396666666666668,0.1563724187103767,-0.0853333333333333,0.0708684226812854,6.849333333333334,0.0490849603578669,0.0190270366666666,2.25905584998306e-07,0.0078182246666666,1.4001547533531258e-07,0.0057065363333333,4.1789153291277846e-08,8019.719,1.7713438401399566,888.752,0.0,1481.254,0.0,10389.725,1.7713438401400714,51.98366666666666,0.0025166114784216,2.9810000000000003,0.0,4.968,0.0,59.93266666666667,0.0025166114784227,48.699333333333335,0.0083266639978664,33.908,0.0,42.964,0.0,125.57099999999998,0.0081853527718711,-0.4041702333333333,1.5631485320767098e-05,-0.3212351666666666,2.035345998438181e-05,0.0829350333333333,4.754296302595609e-06,-0.3627027,1.7986939706363078e-05,9438.600186333331,0.012307151999386,148.47987466666666,8.666217936519287e-05,-1823.4220404558985,1.5645811611988936e-05,-1819.5092790405088,0.0,-3.912761415388786,1.5645811856084543e-05,-3.6390947122028585,0.0248853446564749,0.4965104942206224,0.1307557177366022,-0.7388046618594734,0.0335628364210272,3.748056149446173,0.0018543044969296,0.0180260989753473,1.299142996376805e-07,0.00737590280326,2.282879428213201e-07,0.0053813704992787,8.34847632669537e-08,-119.92771365884524,0.0002743806738479,1614.3296251396712,0.0198246480061369,-5721.972438592191,0.039126511156967,2404.160992755123,0.0195761371907489,-0.3231816579517434,1.829516609658335e-05,-0.023867564288173,3.221601592054173e-05,0.2993140936635702,2.652852281293652e-05,8.144755528316876,2.2567783660466656,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H3Cl2F3N2O2/c10-4-2(9(12,13)14)1-3-6(5(4)11)16-8(18)7(17)15-3/h1H,(H,15,17)(H,16,18)",[H]Oc1nc2c([H])c(C(F)(F)F)c(Cl)c(Cl)c2nc1O[H]
275217,[H]Oc1nc2c([H])c(C(F)(F)F)c([H])c(Br)c2nc1O[H],307.9408241280001,0.0,21.0,0.0,17.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-53.610664386183,7.971938084097163e-05,-48.36681988528701,0.0,-5.243844500895992,7.971938084210045e-05,-53.474405461618,7.322992129975136e-05,-53.532593993594,0.0001793526710992,-3.7786666666666666,0.0288675134594811,2.205,0.0985342580019761,0.1926666666666666,0.2127682620442563,4.383,0.0779422863405993,-5.710666666666666,0.242258814769109,-3.852,0.335235737951669,-2.356666666666667,0.2026927066604356,-0.7196666666666666,0.3017023919914016,-0.443,0.8500452929109131,8.067333333333332,0.0814514170124333,0.0143969133333333,5.316315014496772e-05,0.0086928253333333,1.260675534518484e-05,0.0055774339999999,2.806836475464951e-06,7391.981333333333,9.662179378035292,888.752,0.0,1481.254,0.0,9761.987666666666,9.661783755255264,48.498,0.0104403065089056,2.9810000000000003,0.0,4.968,0.0,56.447,0.0104403065089108,45.303666666666665,0.4566413618293141,34.102333333333334,0.0028867513459455,43.06199999999999,0.0,122.468,0.4585008178836752,-0.4049445,4.801947521581985e-05,-0.3219458,0.0001100939144548,0.0829986666666666,0.0001581053551696,-0.3634451333333333,3.1123999314555584e-05,8533.181617333334,0.0685553103008925,142.40809566666667,0.0008829622491065,-3477.8284433236854,0.0002582976540218,-3473.891644253947,0.0,-3.9367990697389055,0.0002582976542229,-2.8345322740970147,0.0148207628946256,0.5417125904558743,0.068071281192007,0.0639172799508284,0.0805855736731183,2.887751227275744,0.0292131206781861,0.012463574809804,7.153303363718637e-05,0.0086324979133397,1.80252654392745e-05,0.0052528520696141,8.478163873780423e-06,-147.26053497184316,0.0002447436392164,1573.3724637824578,0.17489234673607,-7953.0177540746035,0.3449739244026633,3049.089821323357,0.1696233889447208,-0.32532501757666,0.0006284849843794,-0.0208555945199599,0.0006295375369872,0.3044694230567001,0.0012575906442473,8.28503925856509,2.258509918133333,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][H][C][Branch1][C][Br][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H4BrF3N2O2/c10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5/h1-2H,(H,14,16)(H,15,17)",[H]Oc1nc2c([H])c(C(F)(F)F)c([H])c(Br)c2nc1O[H]
275220,[H]Oc1nc2c([H])c(C(F)(F)F)c([H])c(Cl)c2nc1O[H],263.9913397080001,0.0,21.0,0.0,17.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-54.08033760392766,7.839217776038187e-05,-48.80100564901401,0.0,-5.279331954913656,7.839217776000906e-05,-53.94383053784333,7.55834090204947e-05,-54.00069031833167,5.594145927860084e-05,3.847,0.0103923048454133,0.449,0.098488578017961,-0.8879999999999999,0.0940638081304388,3.975,0.0356791255498224,-10.546666666666669,0.1984573841743698,1.742,0.3463856232582409,7.295999999999999,0.1404706375012226,3.444333333333333,0.4580069140671715,-0.2913333333333333,0.1961181616611101,3.25,0.1741579742647462,0.02276137,9.900227320622517e-05,0.0087764296666666,1.888097434809284e-05,0.0065498919999999,2.379004623787133e-06,7229.4743333333345,7.736362021863693,888.752,0.0,1481.254,0.0,9599.481,7.736187885515773,48.14933333333333,0.0145716619962651,2.9810000000000003,0.0,4.968,0.0,56.098333333333336,0.0145716619962661,43.59433333333334,0.2407370626499642,33.47833333333333,0.0020816659994638,42.599,0.0,119.67133333333334,0.242198954030215,-0.3990281333333332,5.0616433431627474e-05,-0.3155928333333333,0.0001139786968399,0.0834352999999999,0.0001635710243289,-0.3573104999999999,3.2961947757985806e-05,7888.213655,0.0456002931021201,135.77342099999998,0.0006198040012599,-1363.979413189563,0.0002514167841839,-1360.0231222461755,0.0,-3.956290943387406,0.0002514167841684,2.622943417276248,0.0064031225937089,0.574952149225698,0.071239626005907,-0.6073705136519364,0.0796492048135195,2.7543380992811177,0.029054429461904,0.0222475615130686,8.886828428489013e-05,0.008662559410121,2.0602728268097e-05,0.0064438556173842,3.99881095837324e-06,-99.4505783893017,0.0002711964620238,1323.6984140855495,0.0159993057387061,-4506.945930873414,0.0294290083461457,1918.7306185173009,0.0133264562641003,-0.3263640580865059,0.0006095054763519,-0.0196647566857551,0.0006242021601477,0.3066993014007508,0.0012337074774846,8.345717370136391,2.27039132242,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H4ClF3N2O2/c10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5/h1-2H,(H,14,16)(H,15,17)",[H]Oc1nc2c([H])c(C(F)(F)F)c([H])c(Cl)c2nc1O[H]
275280,[H]Oc1nc2c([H])c(C([H])([H])[H])c([H])c([H])c2o1,149.047678464,0.0,18.0,0.0,11.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.781738823843,1.9135788006528386e-05,-27.241788380503,0.0,-4.539950443340005,1.913578800678146e-05,-31.63789804658533,1.6683901005730324e-05,-31.682050782812336,5.222749822094883e-05,-0.937,0.0101488915650921,-0.459,0.0190525588832576,-0.0846666666666666,0.0092915732431775,1.0476666666666663,0.0025166114784235,4.143,0.003464101615138,-6.432333333333332,0.0336055550963425,-1.8183333333333331,0.0089628864398325,-0.2456666666666666,0.4650917472212695,0.0846666666666666,0.0819898367685491,-2.325333333333333,0.0058594652770821,0.1153562999999999,6.098942531293517e-05,0.02439368,5.291871124659518e-06,0.0202112,1.9284449693988577e-06,3902.89,3.991182280979082,888.752,0.0,1481.254,0.0,6272.8966666666665,3.991417834972087,28.98266666666667,0.0061101009266091,2.9810000000000003,0.0,4.968,0.0,36.931666666666665,0.0061101009266082,22.306,0.1252836781069249,29.73,0.0,40.891,0.0,92.92733333333337,0.1258583860270469,-0.3915230666666666,0.0001060083172837,-0.2433507666666666,6.87220731157893e-05,0.1481722666666666,3.902695649592786e-05,-0.3174369333333333,8.718545367974752e-05,4209.558558333333,0.0200930428338288,101.40193866666664,0.0003767815459044,-513.7302499092428,4.625104094861523e-06,-510.37802083227416,0.0,-3.3522290769685505,4.625104096409279e-06,-0.4577506431975341,0.0116944948699148,-0.3324649775014212,0.0190210710102266,-0.0744015217980494,0.0115433918650608,0.5709805865932477,0.0031409292890369,0.1146950991352014,6.383406974792778e-05,0.021596468507398,7.123570363652823e-06,0.0182358455786735,3.7572295741992977e-06,-48.50826328900342,8.102919686353844e-05,579.0231535932368,0.0053674288571656,-1845.2495581648964,0.0115616409207962,801.0128667815583,0.0062889096046805,-0.3004202772924927,0.000178477092015,0.0499811753542922,0.0002365941891886,0.3504014526467849,5.9997930741543e-05,9.534914088552725,4.031974817173332,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=N][O][Ring1][S],"InChI=1S/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)",[H]Oc1nc2c([H])c(C([H])([H])[H])c([H])c([H])c2o1
275286,[H]Oc1nc2c([H])c(Cl)c(Br)c([H])c2nc1O[H],273.9144671480001,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.806119373332336,1.7519506484864125e-07,-37.198028756169,0.0,-4.608090617163339,1.751950637167845e-07,-41.68561063252367,9.318271371350502e-07,-41.73767844663,2.708550715050499e-06,-4.948666666666667,0.0092915732431776,-4.113333333333333,0.0133166562369586,-0.1846666666666666,0.2716658486695251,6.442,0.0009999999999996,-6.480666666666667,0.0128582010146573,0.6286666666666667,0.0257746645629644,-0.2456666666666666,0.1105908374745997,-0.1806666666666666,0.0847368475536666,-1.0783333333333334,0.4206665346011415,6.726333333333333,0.1232652965490827,0.0359137599999999,9.46063422821167e-06,0.0077163566666666,4.832559707779566e-07,0.0063516593333333,4.570922591049827e-08,5735.209333333333,0.2382988320011395,888.752,0.0,1481.254,0.0,8105.215666666666,0.2386259276213261,39.23,0.0009999999999994,2.9810000000000003,0.0,4.968,0.0,47.179,0.0009999999999994,33.683,0.0036055512754639,33.18366666666666,0.0005773502691893,42.719,0.0,109.586,0.0036055512754644,-0.3874563666666666,5.950070027545995e-06,-0.3094684666666666,7.61073802816185e-06,0.0779878666666666,4.366157731108459e-06,-0.3484624333333332,6.49332991106493e-06,7837.289844666666,0.0045382834130402,139.36860066666665,5.1626866408130377e-05,-3600.57587923581,7.563801046115098e-06,-3597.238780331649,0.0,-3.337098904161697,7.563801267478701e-06,-3.3157365993672308,0.0063340788301057,-2.65334300891489,0.0081470423994326,-0.1146414558480955,0.1735277457541941,4.250603019851757,0.000893840866272,0.035536892686262,2.2464321132153496e-05,0.006081379043022,3.4322885887072537e-06,0.0052005803737249,3.0460543225244384e-06,-141.87761550153834,5.425530550363196e-05,1255.019504905953,0.0205930130279055,-7484.769016851525,0.0413544959082736,2771.060968596925,0.0208130782398673,-0.3121914074305886,6.501836570411794e-06,-0.0138969509414576,3.012374590398313e-06,0.2982944564891309,6.222893022921115e-06,8.117009773308338,2.122159035013332,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H4BrClN2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)",[H]Oc1nc2c([H])c(Cl)c(Br)c([H])c2nc1O[H]
275287,[H]Oc1nc2c([H])c(Cl)c(Br)c([H])c2o1,246.903568116,0.0,15.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.234855877557,0.0012023837841311,-32.405425459589,0.0,-3.829430417968001,0.001202383784128,-36.13718329274467,0.0010477650752752,-36.185031525842994,0.0009959784366605,4.090333333333334,0.1912703148252057,-0.7453333333333333,1.7860639219617347,0.1779999999999999,0.1461642911247477,4.414000000000001,0.0900721932674004,-7.935333333333332,0.6048556301575879,-13.075333333333331,9.948583031433838,1.6993333333333334,0.4242338191767993,-2.126333333333333,1.117455293662048,-1.0113333333333332,0.4755253235457953,6.235666666666667,0.203357648819348,0.04498766,0.0001071664518401,0.01078396,5.799896550801211e-06,0.0086987779999999,2.3833379953340098e-07,4487.631666666667,19.609204505367348,888.752,0.0,1481.254,0.0,6857.638,19.609491757819622,31.286,0.1091375279177594,2.9810000000000003,0.0,4.968,0.0,39.235,0.1091375279177586,25.979,0.107461621056076,32.31433333333333,0.0020816659994688,42.412,0.0,100.705,0.1091924905842931,-0.4068820333333332,0.0002051510256697,-0.2807838666666666,0.0003299742464698,0.1260982,0.0001262897066272,-0.3438329333333332,0.0002673292040412,5936.489761666667,1.2116452223451448,121.408824,0.0071644276114694,-3507.1966628443747,0.0022729160108972,-3504.4157714260923,0.0,-2.78089141828256,0.0022729160107641,2.6499420649243883,0.0860060886090413,-1.7633600304412624,1.6504352367634991,0.0284001196125802,0.1609004648143381,3.427218377197685,0.5806383873934798,0.0449628076360384,0.0001854104319252,0.0084203573093863,4.422516747692006e-05,0.0071003987239547,3.612471202545569e-05,-133.07929394812072,0.0009459970416869,1042.6146236331565,0.1103599427909623,-6934.934809725964,0.2398872329282325,2518.2102317743647,0.1282267720444717,-0.3092385700004056,7.740458958141518e-05,0.024493216485276,0.0002050670506533,0.3337317864856817,0.0002759594558362,9.08130913477648,3.43130855948,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][O][Ring1][=N],"InChI=1S/C7H3BrClNO2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,(H,10,11)",[H]Oc1nc2c([H])c(Cl)c(Br)c([H])c2o1
275288,[H]Oc1nc2c([H])c(Cl)c(Br)c([N+](=O)[O-])c2nc1O[H],318.89954535600015,0.0,20.0,0.0,17.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-52.25368670808533,1.544389961490944e-06,-46.945584054264,0.0,-5.308102653821329,1.544389961765245e-06,-52.128218629178,7.12381172757339e-06,-52.18667015678867,1.4348182671727653e-05,2.4843333333333333,0.0285890421898551,-6.100666666666666,0.0040414518843272,-0.5413333333333333,0.2206724571244298,6.612333333333333,0.0045092497528237,-2.143333333333333,1.0020884857802397,10.025333333333334,0.1171893055416466,-6.047666666666667,0.0560743553982863,0.8029999999999999,3.018116796944744,-1.702,0.3722109616870517,8.191,0.994277124347131,0.0203270433333333,5.289256406466241e-06,0.0075571136666666,1.013509907809792e-06,0.0055774003333333,9.029320757027276e-07,7482.042333333334,4.175137402928698,888.752,0.0,1481.254,0.0,9852.048666666667,4.17497500990554,47.81766666666667,0.0040414518843294,2.9810000000000003,0.0,4.968,0.0,55.76666666666667,0.004041451884324,45.953,0.0451774279923073,33.899,0.0,43.17,0.0,123.022,0.0451774279923063,-0.4071244333333332,3.173804236771683e-05,-0.3379209,0.0001326503298148,0.0692035333333333,0.0001475907291578,-0.3725226666666666,6.210992942623835e-05,9880.439832666669,0.0463451738189139,154.20728133333333,0.0004539607178283,-3804.836861884038,0.0001200248834372,-3801.212063137594,0.0,-3.624798746443352,0.0001200248834891,1.4489572675257942,0.0137415098485001,-4.097628748136668,0.0028612962037219,-0.2984113716094819,0.0613212709397604,4.35680111822222,0.0038909936496799,0.0203183056762885,5.060016594048316e-06,0.0061214632482782,9.095056907414912e-07,0.0047540382616257,7.360200941657435e-07,-158.58268183019496,0.0001360251177627,1718.9213069759942,0.0369609639060379,-8689.407581032166,0.0788977207030326,3324.243929075346,0.0419870219549377,-0.3237991268433731,1.09390653406866e-05,-0.0383396859325692,0.0001699881360773,0.2854594409108039,0.0001768145981755,7.767751030400249,1.8831250269466664,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3BrClN3O4/c9-4-2(10)1-3-5(6(4)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",[H]Oc1nc2c([H])c(Cl)c(Br)c([N+](=O)[O-])c2nc1O[H]
275358,[H]Oc1nc2c([H])c(Cl)c(C(F)(F)F)c([H])c2nc1O[H],263.9913397080001,0.0,21.0,0.0,17.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-54.078848377055,3.574407013774368e-06,-48.80100564901401,0.0,-5.27784272804099,3.574407012556656e-06,-53.942406375076,9.809230400403236e-06,-53.998749099316335,5.017966251948558e-06,-4.241666666666666,0.0270985854489368,-2.114666666666667,0.0573527099040082,0.0736666666666666,0.0345880518869353,4.7410000000000005,0.0009999999999995,-10.587,0.1050571273165227,-8.067333333333334,0.0881211287565773,-0.0266666666666666,0.2511579848090308,3.266666666666667,0.2156486339704784,-0.6586666666666666,0.2201938539862848,10.613666666666669,0.182154696160524,0.0307924366666666,4.016246174393075e-06,0.0078406596666666,2.4882992857956704e-07,0.006460381,2.37404717729278e-07,7156.734333333334,1.862660552363731,888.752,0.0,1481.254,0.0,9526.740333333331,1.862660552364385,48.16,0.0069999999999994,2.9810000000000003,0.0,4.968,0.0,56.109,0.0069999999999975,42.68066666666666,0.0104083299973281,33.303666666666665,0.0005773502691882,42.599,0.0,118.58333333333331,0.0102632028788895,-0.3970188999999999,8.863972021589569e-06,-0.3150253333333333,6.726316475812862e-06,0.0819935666666666,2.1571586249868333e-06,-0.3560221333333333,7.779674371934918e-06,7886.280551666667,0.0080596752001521,135.75913233333333,5.485739086438573e-05,-1363.9770140661126,1.433892460875174e-05,-1360.0231222461755,0.0,-3.9538918199370223,1.433892450772506e-05,-3.264953429459279,0.0167845805534111,-1.7210844621619106,0.035468222709906,0.3333745056427246,0.0257187418900842,3.7060299867413193,0.0007428866365601,0.0307455318166047,4.007387591919838e-06,0.0074086173983865,3.2543537214508137e-07,0.0061623776427536,3.821716408330223e-07,-99.44755069218768,0.0003632630424495,1335.1566058152057,0.0346731377217134,-4529.898385083418,0.0685800132152588,1930.2241250574064,0.0342611205918403,-0.3197315244558896,1.4299620019254828e-05,-0.0182550774150346,7.366970683917933e-06,0.3014764470408548,1.7477842306653783e-05,8.203596191007518,2.2311597399933336,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H4ClF3N2O2/c10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6/h1-2H,(H,14,16)(H,15,17)",[H]Oc1nc2c([H])c(Cl)c(C(F)(F)F)c([H])c2nc1O[H]
275366,[H]Oc1nc2c([H])c(Cl)c(Cl)[n+]([O-])c2nc1O[H],246.955146316,0.0,18.0,0.0,15.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.55774922362466,0.0014368093949983,-41.81886649625,0.0,-4.738882727374663,0.0014368093949978,-46.443796851663,0.0014096657163133,-46.496565044629335,0.0013876550008009,3.703,0.2381701072762911,2.451,2.9176399709354137,-0.4279999999999999,0.7743048495263347,4.823333333333333,2.035738031607538,11.223666666666666,0.0570730526021982,-6.707999999999999,9.052721634955976,-15.248333333333337,0.3199567679130005,0.4866666666666666,1.6813311194804352,3.027333333333333,0.8855034349641636,4.024666666666667,0.2664738886520278,0.0343646266666666,7.562567906029448e-06,0.0100216266666666,5.0275076661641925e-06,0.0077589316666666,2.6303430067831383e-06,6110.772,9.319818292220363,888.752,0.0,1481.254,0.0,8480.778333333334,9.3196734027177,41.455666666666666,0.0497024479611762,2.9810000000000003,0.0,4.968,0.0,49.40466666666666,0.0497024479611796,35.885,0.0487749935930298,32.76833333333334,0.0005773502691882,42.406000000000006,0.0,111.06033333333332,0.0493186915209015,-0.3993202666666666,0.0005551493883031,-0.3217942666666666,0.000336249228004,0.0775259666666666,0.0002188846804446,-0.3605572666666667,0.0004456974347394,7495.609039666667,0.6651036770643461,133.5858243333333,0.0113042757102514,-1577.8099185153708,0.0009754718461814,-1574.5687621743582,0.0,-3.241156341012584,0.0009754718462136,3.602191567604829,0.2279557937282201,2.39446884964613,2.6068860183494267,-0.4093937623013272,0.7019055622274074,4.640397343724048,1.8319010166420904,0.0338770730048347,0.0002525090772873,0.0089086766217466,1.8723784053000777e-05,0.007093909999163,2.432881713244116e-05,-100.98077084761132,0.0010412207721797,1193.144429252015,0.123650730544431,-4538.293152961125,0.2216780135862329,1868.3290118357029,0.0982109116197305,-0.2981339801100104,0.0014449069128865,-0.0311813733783155,0.0002752713204871,0.2669526067316948,0.0011697237509745,7.26415416281884,2.109590089353332,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][N+1][Branch1][C][O-1][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C7H3Cl2N3O3/c8-2-1-3-5(12(15)4(2)9)11-7(14)6(13)10-3/h1H,(H,10,13)(H,11,14)",[H]Oc1nc2c([H])c(Cl)c(Cl)[n+]([O-])c2nc1O[H]
275367,[H]Oc1nc2c([H])c(Cl)c(Cl)c(Br)c2nc1O[H],307.8754947960001,0.0,18.0,0.0,15.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-45.85417526665333,0.0023081287187672,-41.287071127194,0.0,-4.567104139459329,0.0023081287187709,-45.74177113071966,0.002233906401452,-45.797214675418,0.0022264090677944,-3.24,0.4286898645874427,0.9743333333333334,1.614873782477545,0.0983333333333333,0.0290057465570761,3.643,0.2667376988728816,3.453666666666667,6.200799168924385,12.360666666666669,6.976470191531914,-9.380666666666666,5.8261906365423135,0.2996666666666667,0.2035935493411648,-0.6103333333333333,0.634733277316806,5.926666666666667,0.3762477020970808,0.01669285,4.345734920586087e-05,0.009694373,2.357777765184906e-05,0.0061327653333333,3.549573824214388e-06,6598.578666666665,7.900603162628632,888.752,0.0,1481.254,0.0,8968.585,7.900857991383455,42.98466666666667,0.0881154545657771,2.9810000000000003,0.0,4.968,0.0,50.93366666666666,0.0881154545657758,39.868,0.0158745078663881,33.75266666666666,0.0005773502691928,43.07,0.0,116.69066666666669,0.0164418166068533,-0.3965099666666666,0.0023821194057672,-0.3156902,0.001102285248926,0.0808197999999999,0.0034843202680006,-0.3561001,0.0006400218433771,9385.337956333336,2.6770230526342567,152.07258333333334,0.0232689521107857,-4060.02224034544,0.0012993952118622,-4056.724937125984,0.0,-3.2973032194578686,0.0012993952124212,-2.99995947670269,0.4573958645541007,-1.0760757021469327,1.4644234679628338,0.0743035890056216,0.0224357789860122,3.375113057566022,0.7155371482346744,0.015729695117604,0.000212234952454,0.0078993000420734,4.596858740119762e-05,0.0052582894233969,3.604456506266431e-06,-162.36274176139727,0.0013241454362972,1562.158570888015,0.0614635126411803,-8732.903603114855,0.0268711670773103,3273.0960333908856,0.0681652555602288,-0.3165243395476919,0.0014968771129961,-0.0193493494680219,0.0008710017452198,0.2971749900796699,0.0006267079317259,8.08654752505393,2.1992199057199997,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H3BrCl2N2O2/c9-4-5(11)2(10)1-3-6(4)13-8(15)7(14)12-3/h1H,(H,12,14)(H,13,15)",[H]Oc1nc2c([H])c(Cl)c(Cl)c(Br)c2nc1O[H]
275368,[H]Oc1nc2c([H])c(Cl)c(Cl)c(C(F)(F)F)c2nc1O[H],297.95236735600014,0.0,21.0,0.0,18.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-58.11736729699934,6.799913416595604e-05,-52.89004802003901,0.0,-5.227319276960323,6.799913417096863e-05,-57.989357077405,8.23139068367145e-05,-58.04880299366901,8.286776415664674e-05,3.726,0.3100951466888832,0.543,0.0052915026221291,-0.2796666666666666,0.160777278660056,3.779,0.3048557035713781,2.3623333333333334,0.450961565250669,16.007666666666665,0.5508487390684781,-5.221,0.3118669588141717,-3.0573333333333337,0.1288112313943678,0.6166666666666666,0.6390980623764504,2.859,0.2523885892824792,0.0165972166666666,2.90586171958237e-05,0.009197932,6.602609444000263e-05,0.0061071346666666,2.4809460621543243e-05,8013.579000000001,4.780487318254945,888.752,0.0,1481.254,0.0,10383.585333333334,4.780019072486812,52.15833333333333,0.0215019378971571,2.9810000000000003,0.0,4.968,0.0,60.10733333333334,0.0215019378971527,48.336000000000006,0.0173493515728963,33.81466666666667,0.0092376043070329,42.964,0.0,125.11466666666666,0.0155670592384503,-0.3972229666666667,0.0002855675284995,-0.3237779333333333,0.0002730469617727,0.073445,0.0005584137265504,-0.3605004666666667,8.902995750495004e-06,9435.483925666667,0.097120084701207,148.45487533333335,0.0019185414598952,-1823.4116540985567,0.0007625508388473,-1819.5092790405097,0.0,-3.902375058046876,0.0007625508389459,3.3506068428711617,0.2185189397724959,1.051397501554863,0.0057226679721843,-0.3579376392510604,0.1442074633674114,3.5324240103481213,0.2042875379905604,0.016611995997898,5.323114529370006e-05,0.0083149426215514,7.870188323791198e-05,0.0057082747634894,3.0450567449918497e-05,-119.92770231611324,0.0002607323399331,1633.4213385422092,0.6837189031480847,-5760.093914585529,1.36829413987278,2423.2015038952536,0.6837128794433852,-0.3217067518548708,3.5810230714133715e-05,-0.027909709783506,0.0002047351467298,0.2937970420713647,0.0001725503345985,7.994628830620735,1.998541273,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H3Cl2F3N2O2/c10-2-1-3-6(16-8(18)7(17)15-3)4(5(2)11)9(12,13)14/h1H,(H,15,17)(H,16,18)",[H]Oc1nc2c([H])c(Cl)c(Cl)c(C(F)(F)F)c2nc1O[H]
275369,[H]Oc1nc2c([H])c(Cl)c(Cl)c(Cl)c2c(O[H])c1N=O,291.92092499600005,0.0,20.0,0.0,17.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-52.4383942790555,0.0051915957111032,-47.282160212662,0.0,-5.156234066393502,0.0051915957111032,-52.316887663920994,0.005074310717226,-52.374872982348,0.0047420893678519,2.3105,2.836205299339242,0.578,0.7962022356160525,-0.2365,0.3019345955666558,2.3965,2.9564134521409557,-6.797000000000001,5.62008469687068,3.2745,2.9479281707667164,-2.1945,5.151272900943999,2.346,1.6532156544141483,-1.7925,0.4900249993622774,8.9915,0.4688117959266812,0.02108573,0.0006198215201168,0.0077643525,0.000286405823545,0.0056732935,0.0001067243335912,7536.999,80.93827060173693,888.752,0.0,1481.254,0.0,9907.0055,80.93897770851827,48.632000000000005,0.2701147904132571,2.9810000000000003,0.0,4.968,0.0,56.581,0.2701147904132571,45.313,0.673165655689592,33.819500000000005,0.026162950903899,42.908,0.0,122.0405,0.6993286065934835,-0.3803438,0.0134959814470827,-0.35563705,0.0041844457990276,0.02470675,0.009311535648055,-0.3679904,0.0088402489783942,10483.32418,4.048063285712179,159.209361,0.0220843589900101,-2059.2991064084763,0.0057867816697288,-2055.6311940736787,0.0,-3.66791233479762,0.0057867816697288,1.778157334079361,2.3804092705324145,0.92348232055098,0.7141497025274496,-0.1508512399623934,0.287398354070984,2.096779048901049,2.353896671983694,0.0207116170881529,0.000827886534339,0.0071880589232485,0.0001861474493279,0.0053395007159578,4.5561390882278286e-05,-124.2980538860584,0.0046811732019854,1540.794662297713,4.44861200616188,-5894.760169530431,9.383821538821175,2418.976506209124,4.934054411276917,-0.3214215907457772,0.000990725846028,-0.0708873772507955,0.0058022778870944,0.2505342134949817,0.0067930037331224,6.817386697097344,0.67230525695,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H3Cl3N2O3/c10-2-1-3-4(6(12)5(2)11)8(15)7(14-17)9(16)13-3/h1H,(H2,13,15,16)",[H]Oc1nc2c([H])c(Cl)c(Cl)c(Cl)c2c(O[H])c1N=O
275371,[H]Oc1nc2c([H])c(Cl)c(Cl)c(Cl)c2nc1O[H],263.9260103760001,0.0,18.0,0.0,15.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.321395122680336,0.000323165367891,-41.721256890921005,0.0,-4.6001382317593285,0.0003231653678846,-46.20877979658267,0.000324843141328,-46.263038419222,0.0003306855097642,-3.6496666666666666,0.261909017281447,2.505333333333333,2.9352625663359886,0.0539999999999999,0.1194110547646238,4.995,0.8183953812186381,3.5500000000000003,3.390557623754535,-2.6346666666666665,9.27051764106694,-6.427333333333333,3.347455351955173,0.3163333333333333,0.2248562503763978,0.0853333333333333,0.89489291724392,2.8776666666666664,0.0587054795852427,0.0248658266666666,7.533646748643067e-06,0.0097655773333333,1.43704778391062e-06,0.0070118819999999,1.3221300994711284e-06,6443.6973333333335,2.0822522261557035,888.752,0.0,1481.254,0.0,8813.704,2.082076607620425,42.696,0.0104403065089108,2.9810000000000003,0.0,4.968,0.0,50.645,0.0104403065089057,38.37133333333333,0.0140118997046552,33.21633333333333,0.0005773502691887,42.609,0.0,114.19666666666669,0.0145028732785381,-0.3903993333333333,7.900014767920859e-05,-0.3109258333333333,0.000228902628498,0.0794734666666666,0.0001514692818142,-0.3506626,0.0001535652629991,8705.323016,1.72383531293571,145.44432600000002,0.0150145925352721,-1946.1718968212613,0.0004409530695663,-1942.856415118212,0.0,-3.315481703049424,0.000440953069436,-3.2610750462962663,0.3231486218610424,2.240324300294121,2.6860252040139496,0.045431336223441,0.1081361184836142,4.500085078070966,0.6620365815251416,0.0241376104517204,0.0004213981540661,0.0085322308655279,2.102705778864732e-05,0.0063038095358634,4.008700484059269e-05,-114.5512434888924,0.0001224124368697,1291.6703982755373,0.0512582154841238,-5245.202756596203,0.1688814383691181,2121.921721100699,0.1183844064961397,-0.3161664445793261,0.0008828961199493,-0.0187832225971314,0.0001477698707824,0.2973832219821946,0.0007352162178529,8.092213806646292,2.1625842908533333,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H3Cl3N2O2/c9-2-1-3-6(5(11)4(2)10)13-8(15)7(14)12-3/h1H,(H,12,14)(H,13,15)",[H]Oc1nc2c([H])c(Cl)c(Cl)c(Cl)c2nc1O[H]
275373,[H]Oc1nc2c([H])c(Cl)c(Cl)c(N([H])[H])c2nc1O[H],244.97588176,0.0,20.0,0.0,15.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-45.720174924334,6.441797276677115e-07,-40.631521445111,0.0,-5.0886534792230025,6.441797299758664e-07,-45.58212660605201,1.5627315324905765e-05,-45.636165643297005,7.17399895576359e-05,3.415666666666666,0.0619784908926745,-0.105,0.2011665976249536,-0.7073333333333333,0.3463038165156908,3.5056666666666665,0.0055075705472862,0.2923333333333333,0.2325603864232542,-11.947333333333331,0.207560432966722,1.718,1.3761893038386834,6.946666666666666,0.7148302828877175,0.2106666666666666,0.8229272952900112,-2.01,1.1468495978113258,0.0334604,1.2608330579406765e-06,0.0097928873333333,1.6149716199737397e-07,0.007576708,1.2767145334843376e-08,6621.717666666666,16.26144367309799,888.752,0.0,1481.254,0.0,8991.724,16.261690318044366,45.219,0.0418688428309148,2.9810000000000003,0.0,4.968,0.0,53.168,0.0418688428309197,38.510333333333335,0.1185341019847576,32.842,0.0,42.383,0.0,113.73466666666668,0.1187785053506484,-0.3734337666666666,0.0001385388152588,-0.2910938,8.931914688350939e-05,0.0823399333333333,4.936216499843868e-05,-0.3322637333333333,0.0001139168702753,8268.338099999999,0.0312340716038151,141.686286,0.0002026894175872,-1542.038441079549,6.202831683021863e-06,-1538.3951677254736,0.0,-3.643273354076276,6.202831751121707e-06,3.2705705143566157,0.0604549523279107,-0.1323750827402645,0.1983994935936684,-0.662982088968994,0.3402724006531645,3.355524485208921,0.0059551670995728,0.0334640724062305,1.054390154849777e-06,0.009047501096232,3.342760538642843e-07,0.0071228949253571,1.2480830837174102e-07,-99.14982241883972,0.0002426981154791,1177.6266989587136,0.0147012875999485,-4458.014355533832,0.0320841684440918,1837.5101189092177,0.0176767199100983,-0.2786145926701675,0.0001695384246161,-0.0027350973764905,7.423773021104555e-05,0.2758794952936769,9.561144888781742e-05,7.50706729823436,2.240584861906667,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H5Cl2N3O2/c9-2-1-3-6(5(11)4(2)10)13-8(15)7(14)12-3/h1H,11H2,(H,12,14)(H,13,15)",[H]Oc1nc2c([H])c(Cl)c(Cl)c(N([H])[H])c2nc1O[H]
275375,[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2c(O[H])c1N=O,257.959897348,0.0,20.0,0.0,16.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-48.38947354455234,0.0077395423396528,-43.19311784163701,0.0,-5.196355702915336,0.0077395423396516,-48.25904457579566,0.0077833417507261,-48.31458164590733,0.0070707895552703,2.811666666666667,1.7045833312963414,1.8333333333333333,1.5506777013078292,0.0346666666666666,0.1241343358355508,3.761333333333333,1.0032932439388464,-18.929,9.544114207195976,0.825333333333333,6.919709989105998,9.212666666666664,9.480216523546988,0.0303333333333333,0.536032026406383,0.1316666666666666,1.0102971510072336,9.716333333333331,0.6058030483031044,0.0332181633333333,0.0002058033518515,0.0077440823333333,8.81004888374749e-06,0.0062809573333332,1.1291514970742933e-05,6894.783,201.91104640657937,888.752,0.0,1481.254,0.0,9264.789333333334,201.91101279111365,45.531000000000006,0.746627082284056,2.9810000000000003,0.0,4.968,0.0,53.48,0.746627082284056,41.083,1.5183201243479592,33.26833333333334,0.0087368949480522,42.536,0.0,116.888,1.526873603151222,-0.3684266,0.0123177568558565,-0.3476923666666667,0.0105078075773841,0.0207341999999999,0.0031973457554665,-0.3580595,0.0113364459408581,8846.494120666668,4.653813852016618,146.54302199999998,0.0599394783343818,-1599.8500426594874,0.0133872990672124,-1596.145037279345,0.0,-3.7050053801425897,0.0133872990670937,2.154420989644467,1.7138210133024787,1.87040991324908,1.481168133932074,0.0724643327367553,0.1014859940544173,3.334540713700866,0.8248754101009628,0.0333572737366981,0.0001940241412094,0.0074199991307263,6.653143180340304e-05,0.0060705989365017,3.980096606757432e-05,-103.81896361549283,0.0015336185984684,1254.8042331948348,1.5215321163843472,-4689.551235267484,2.766174857780826,1938.7274406985816,1.234175438618558,-0.3109897226553115,0.0179232481666385,-0.0610834236398631,0.0132673929695787,0.2499062990154483,0.0066367937336301,6.800300265028971,0.5642066098799999,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H4Cl2N2O3/c10-4-1-3-6(2-5(4)11)12-9(15)7(13-16)8(3)14/h1-2H,(H2,12,14,15)",[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2c(O[H])c1N=O
275386,[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2n2c([H])nnc12,253.976216108,0.0,20.0,0.0,16.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-46.201984557044,5.126507632841828e-07,-40.869552263443005,0.0,-5.332432293600995,5.126507614917768e-07,-46.06735711327966,1.065698708167516e-06,-46.11998793519166,2.2789482936350994e-06,3.011,0.0096436507609928,0.8913333333333333,0.0436157463920237,-0.609,0.1109774751920406,3.200333333333333,0.0005773502691896,-27.53933333333333,0.1668841913823277,-3.733333333333333,0.3911934730198513,16.786666666666665,0.1517245310862202,4.522333333333333,1.0267742367888544,-2.574666666666667,0.1650161608247305,10.752666666666668,0.0177857620959387,0.0303955566666666,1.566184322911147e-06,0.0087984306666666,6.043776412741351e-07,0.0068233496666666,3.648798888569361e-07,6006.338000000001,0.4739746828682813,888.752,0.0,1481.254,0.0,8376.344666666666,0.4737830023687959,41.74866666666667,0.0028867513459501,2.9810000000000003,0.0,4.968,0.0,49.698,0.0026457513110621,35.13366666666667,0.0040414518843297,33.148,0.0,42.49,0.0,110.77066666666668,0.0040414518843282,-0.3918951,3.117418804078746e-05,-0.3056410333333333,2.366481213390523e-05,0.0862540666666666,9.376744282174906e-06,-0.3487680666666666,2.727312474460244e-05,9198.676294333332,0.0833705463901948,150.42742966666663,0.0010363866717109,-1559.004180458444,1.0455701160114745e-05,-1555.236511680867,0.0,-3.767668777576924,1.0455701339993328e-05,2.802736803269489,0.0077125960248025,0.5924063975754114,0.0371433787323152,-0.4666918883261126,0.093196872460757,2.903589013006521,0.0011863632258054,0.0305248787307335,1.3408841703683258e-06,0.0083492574322165,6.452526848039332e-07,0.0065560568848423,3.892747671752597e-07,-101.44191324699791,0.0001456011356802,1245.115990786608,0.0275705498909395,-4611.011192857687,0.0551933361131256,1908.345025800525,0.0277714272905784,-0.3168215653154946,2.9007111839809863e-05,-0.0172014871252979,1.211196673615707e-05,0.2996200781901966,1.7216218204903313e-05,8.153081795664717,2.3470939096933336,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][N][C][Branch1][C][H][=N][N][=C][Ring2][Ring1][C][Ring1][=Branch1],"InChI=1S/C9H4Cl2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)",[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2n2c([H])nnc12
275388,[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2n2nnnc12,254.971465076,0.0,19.0,0.0,16.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-46.43879860083734,0.0018588196203264,-41.28859728942101,0.0,-5.150201311416327,0.0018588196203235,-46.31619199815,0.0018079006978031,-46.368600232651005,0.0017784425222664,0.8666666666666667,0.6489424730539167,-2.1976666666666667,1.6933683395331725,-0.006,0.0235159520326096,2.3633333333333333,1.812302494986236,-2.5656666666666665,6.708529670004697,10.716333333333331,5.922467503780273,-7.864666666666667,6.307841971176302,-0.186,0.2729908423372476,-0.085,0.6727324876947746,10.430333333333332,0.4009617604377421,0.0305816033333333,0.0001880982193784,0.0088647993333333,2.3741688026197364e-05,0.0068725626666666,4.711658554408747e-06,5912.822,13.603140335966922,888.752,0.0,1481.254,0.0,8282.828666666666,13.60289268256352,40.71633333333333,0.0706139740655768,2.9810000000000003,0.0,4.968,0.0,48.665333333333336,0.0706139740655704,34.674,0.0652763356814694,33.126666666666665,0.002886751345947,42.501000000000005,0.0,110.30233333333332,0.062171804970852,-0.4112826999999999,0.0040562954860315,-0.3181910666666667,0.0007854624900867,0.0930916333333333,0.0032708356490862,-0.3647369,0.0024208925771293,8769.797761333333,1.354228893685808,146.18260266666667,0.0085420210918293,-1574.9916822033772,0.0008805729720236,-1571.4583360798415,0.0,-3.533346123535163,0.000880572971745,0.6718679459664539,0.5674826455187544,-2.2447581435200674,1.5236469744425507,-0.012701811629799,0.0292463122023082,2.344909923284541,1.6224206216626285,0.0304144169947659,0.0003518570976033,0.008445905309018,6.532992789108921e-05,0.0066100042419616,2.3148939385652425e-05,-102.27357232456583,0.0018928446579132,1251.189063182106,0.0707884550108582,-4644.67317878343,0.0438358176918945,1920.7771230303536,0.0282170773085931,-0.3289443933459469,0.0001747892023971,-0.0321246276020935,0.0008363195155658,0.2968197657438532,0.0006615559065694,8.076881373562287,2.533153671286666,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][N][N][=N][N][=C][Ring1][P][Ring1][Branch1],"InChI=1S/C8H3Cl2N5O/c9-3-1-5-6(2-4(3)10)15-7(8(16)11-5)12-13-14-15/h1-2H,(H,11,16)",[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2n2nnnc12
275390,[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2nc1O[H],229.964982728,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.264808528298,0.0106056489061602,-37.632214519896,0.0,-4.6325940084020045,0.0106056489061608,-42.14451616987101,0.0101643089479223,-42.195409245968335,0.0101420410085112,-3.831,0.5222671730063069,-1.3470000000000002,1.483503623183981,0.174,0.063663176169588,4.260666666666666,0.1676225919538688,6.830666666666667,6.546944045379748,4.983333333333333,3.714960340748382,-8.663666666666666,6.514888512732458,-0.42,0.2450244885720609,1.0256666666666667,2.5176358619413834,1.8333333333333333,0.5128794530231576,0.0434661066666666,1.5704000551876433e-05,0.0098257423333333,1.1293072847251496e-05,0.0080182199999999,4.325334553570862e-06,5727.635666666666,131.36376473112156,888.752,0.0,1481.254,0.0,8097.642,131.36405271991302,39.403,0.4806464397038661,2.9810000000000003,0.0,4.968,0.0,47.352,0.4806464397038661,33.31466666666667,0.8406315086489063,31.60366666666667,0.793568102517571,42.195,0.0,107.11333333333334,0.047184036848639,-0.3818395333333332,0.0008925644309142,-0.3070294,0.0023545572343861,0.0748101333333333,0.0032447098088015,-0.3444344666666666,0.0007336651575026,7212.001617333332,3.89297013218454,132.69199133333333,0.0320278851991956,-1486.715298102271,0.0102909100489925,-1483.370258323878,0.0,-3.345039778392978,0.0102909100490907,-3.689008864340474,0.5100568861216608,-1.2402735519569017,1.3240605339991374,0.1654576175961688,0.0545289325002073,4.063702160826389,0.0861191821065603,0.0436935869112456,7.293156784568344e-05,0.0088703610783858,5.660145209602872e-05,0.0073768677599953,3.403835167607147e-05,-94.06482702105107,0.0047963570946677,1034.956054035364,0.5019342790427312,-4097.789526609097,1.097584500347064,1670.1925165015311,0.5901444204243949,-0.3149068814645737,0.0028358140958519,-0.0157471227472777,0.0022233554491608,0.299159758717296,0.0006125105494364,8.140555858359829,2.035688462186666,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H4Cl2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)",[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2nc1O[H]
275391,[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2o1,202.954083696,0.0,15.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.70545946623833,0.0012066094736844,-32.839611223316005,0.0,-3.865848242922335,0.0012066094736847,-36.60749759955733,0.0010512850085562,-36.654088749959,0.0009959545900829,2.6170000000000004,0.1163572086292893,-1.908,1.8663201761755672,0.1603333333333333,0.0706139740655724,3.542666666666667,0.6708817580865748,-1.849,0.8672145063362352,-5.802666666666667,9.757222060265583,-0.3293333333333333,0.5845856082160537,-0.5086666666666666,0.3917401349534323,-0.2773333333333334,0.4190135240458633,2.178333333333333,0.2835072015546224,0.05734829,3.603295297363302e-05,0.01372964,1.2665306944563558e-06,0.0110775799999999,1.3228378585451203e-06,4333.809333333334,21.14961581999401,888.752,0.0,1481.254,0.0,6703.815333333333,21.149615819994303,30.909666666666663,0.1150014492662304,2.9810000000000003,0.0,4.968,0.0,38.85933333333333,0.1147359286942561,24.641666666666666,0.1157598087996554,31.593,0.0010000000000012,41.824,0.0,98.05933333333331,0.1163371537099561,-0.4036356666666666,0.0001348690599556,-0.2743179333333332,0.0002879857172384,0.1293177333333333,0.0001536315180337,-0.3389767999999999,0.00021137665434,5397.638424666667,1.105237389939263,114.77000266666666,0.006823795595807,-1393.3478424969417,0.002290042145983,-1390.5472494183211,0.0,-2.800593078620674,0.0022900421461781,2.6427195478587917,0.0651386724415812,-1.7915582002230015,1.6678667184460538,0.1608375404194895,0.062522719134438,3.438816244354772,0.6172681310761204,0.0574620545031702,3.9948110115938914e-05,0.0124663816756698,1.13178705867492e-05,0.0102605925388952,8.920429849373504e-06,-85.27202939913323,0.0008493668860613,839.5408628609339,0.0865990488917196,-3582.0768776531945,0.1850390440801888,1434.4672660896783,0.0971209493949418,-0.3089517003809122,0.0001165797774884,0.0258220999063773,0.0001594886744981,0.3347738002872895,0.0002758031029247,9.109663789137551,3.5189165688266657,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][O][Ring1][=N],"InChI=1S/C7H3Cl2NO2/c8-3-1-5-6(2-4(3)9)12-7(11)10-5/h1-2H,(H,10,11)",[H]Oc1nc2c([H])c(Cl)c(Cl)c([H])c2o1
275392,[H]Oc1nc2c([H])c(Cl)c(Cl)c([N+](=O)[O-])c2nc1O[H],274.9500609360001,0.0,20.0,0.0,17.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-52.722345917534334,3.4770810964828665e-06,-47.379769817991,0.0,-5.3425760995433365,3.477081099071315e-06,-52.596685680780666,3.3952988654989434e-06,-52.65419402559067,1.869419308191373e-05,3.462333333333333,0.0583980593284856,0.7756666666666666,0.0470035459655261,-1.5199999999999998,0.157873366974927,3.863333333333333,0.0023094010767585,12.438333333333333,2.4458786423969063,-14.188333333333333,1.2013564555673444,-9.867,0.4932788258176102,3.751666666666667,3.3104738834996623,10.262,1.0988157261342772,-2.5706666666666664,2.206204961768813,0.0209758433333333,1.0014820684034444e-05,0.0095346156666666,6.700241289767222e-07,0.006662588,1.376505721019797e-06,7345.019,4.39957577500366,888.752,0.0,1481.254,0.0,9715.025333333331,4.400057992042222,47.57866666666666,0.0055075705472836,2.9810000000000003,0.0,4.968,0.0,55.52766666666667,0.0055075705472836,44.851333333333336,0.0423949682548943,33.46,0.0,42.725,0.0,121.03633333333336,0.0423949682548954,-0.3997289333333333,6.30523856276022e-05,-0.3335806333333333,0.0001351397178231,0.0661483,0.0001969116299257,-0.3666547666666666,3.782014454403985e-05,9176.769974333334,0.0079539220724559,147.507038,0.0001555217026604,-1690.9878280753758,0.0001694192776248,-1687.3435411298249,0.0,-3.644286945550826,0.0001694192777022,3.4794979416549974,0.0202452237885965,0.3979019296131001,0.0182307887233139,-1.4130106680919825,0.0606825127230416,3.7768737573816793,0.0028388141734039,0.0210409261689561,1.0118269446491886e-05,0.0086290180201514,5.653397508953408e-07,0.0062131296723846,1.1865512163579115e-06,-110.76660695328776,0.0001342965678599,1437.20976713934,0.070646280667618,-5179.100913273334,0.1490423218163585,2161.6814351492653,0.0786732486442643,-0.3274149973564185,6.013207718735777e-05,-0.0385186941236875,0.0001950914626961,0.2888963032327309,0.0002528930358195,7.861272865787136,1.79998785062,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3Cl2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",[H]Oc1nc2c([H])c(Cl)c(Cl)c([N+](=O)[O-])c2nc1O[H]
275393,[H]Oc1nc2c([H])c(Cl)c(F)c([N+](=O)[O-])c2nc1O[H],258.9796114760001,0.0,20.0,0.0,17.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-52.89753712092633,0.0023021409718928,-47.516584647268,0.0,-5.380952473658335,0.002302140971894,-52.77065781343767,0.0022185178383622,-52.82723608656468,0.0022381290510838,5.002666666666667,0.1001665280087786,2.683,1.615354759797364,0.2603333333333333,0.3558937107246113,5.824333333333333,0.5554433664500217,-6.959666666666667,3.237870030333728,-11.433333333333332,8.425231767336333,1.0113333333333334,3.840365911385702,-3.0016666666666665,5.148126293452147,-0.0706666666666666,1.3209123109931762,5.947666666666667,0.934554617629881,0.0214640766666666,8.11714391478506e-05,0.0108725733333333,2.632139877235496e-05,0.0073527786666666,5.3583785171761466e-06,7128.607333333333,2.04075337396103,888.752,0.0,1481.254,0.0,9498.613666666666,2.041325631381568,46.59466666666666,0.0725074708794391,2.9810000000000003,0.0,4.968,0.0,54.54366666666667,0.0725074708794462,43.32833333333334,0.0409918691124581,33.208666666666666,0.0005773502691913,42.542,0.0,119.079,0.0415692193816443,-0.4058139999999999,0.0020792192092225,-0.3349963,0.0012115372548956,0.0708176666666666,0.0032902586924637,-0.3704051333333333,0.0004347623987114,7882.569701333334,2.3064347295492187,135.71718666666666,0.02127668811947,-1330.6714490656946,0.0013174669395484,-1326.969362906828,0.0,-3.7020861588666016,0.0013174669394531,4.0529402505564,0.1011172088598464,1.8530412012166788,1.4577240080023983,0.1599730990082424,0.2946984315315616,4.61215662281617,0.3775774218492145,0.0214623843961744,0.0001214210790139,0.0102740862324289,7.218436196690988e-05,0.0070738519477052,2.372376877294292e-05,-97.5009067730395,0.0017087619508544,1317.0018770513254,0.1590178141584801,-4442.717383518543,0.2062201477958583,1892.556091733419,0.0469125826392541,-0.3282508044584455,0.0016216881558268,-0.0358953671173504,0.000963103600696,0.2923554373410951,0.0006647655184144,7.955400747663475,1.9270478547333332,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3ClFN3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",[H]Oc1nc2c([H])c(Cl)c(F)c([N+](=O)[O-])c2nc1O[H]
275414,[H]Oc1nc2c([H])c(Cl)c([H])[n+]([O-])c2nc1O[H],212.994118668,0.0,18.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.512144240500334,0.0119249974486252,-37.729824125224994,0.0,-4.782320115275337,0.0119249974486254,-42.39005293784167,0.011459126937619,-42.43970747337634,0.0110156430461208,2.9286666666666665,0.2896141110742592,-1.663,1.4367557203644603,-0.8183333333333332,0.5964330082526732,3.5803333333333334,1.1376714522801972,17.872333333333334,4.256289737944696,3.284333333333334,5.4120078837094585,-19.43466666666667,3.655579343049927,-0.4243333333333333,2.0331417396072844,-7.665333333333333,2.422209184470518,1.5623333333333334,0.9891331221495584,0.0443940599999999,7.130464711363477e-05,0.01268031,2.0554578565370428e-05,0.009867261,8.842219630839162e-06,5334.203,146.81469020162768,888.752,0.0,1481.254,0.0,7704.209666666667,146.81497880438866,37.830666666666666,0.5450195715140237,2.9810000000000003,0.0,4.968,0.0,45.77966666666666,0.5450195715140237,30.504,0.929246468919846,32.041333333333334,0.0040414518843282,41.961000000000006,0.0,104.50666666666666,0.9338652650855612,-0.3942407999999999,0.0008733445368238,-0.3180160666666666,0.0020288413672175,0.0762247666666666,0.0029017230473174,-0.3561284333333334,0.0005783651902849,6115.829024666667,3.1635154111764425,120.83747533333332,0.021597217629438,-1118.3621623305764,0.0111302702427623,-1115.0826053800238,0.0,-3.279556950552736,0.0111302702428938,2.880743147995652,0.3046236700574394,-1.4529783419830142,1.276668519807978,-0.7400154598764322,0.5252173906393081,3.409275313655796,0.999984596172002,0.044407598723955,7.541000657761317e-05,0.0123033671266574,5.325465568144287e-05,0.0096381054971826,2.94620045774648e-05,-80.5024639729355,0.0056377215744459,957.186987473192,0.6712309294585206,-3432.513048871357,1.427974226609652,1437.475430516695,0.7511145260398794,-0.2958499566574713,0.0001291033908205,-0.0283416107775377,0.0019214935760758,0.2675083458799335,0.0017928057194925,7.279276603077222,2.074182615673333,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][N+1][Branch1][C][O-1][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C7H4ClN3O3/c8-3-1-4-5(11(14)2-3)10-7(13)6(12)9-4/h1-2H,(H,9,12)(H,10,13)",[H]Oc1nc2c([H])c(Cl)c([H])[n+]([O-])c2nc1O[H]
275415,[H]Oc1nc2c([H])c(Cl)c([H])c(C(F)(F)F)c2nc1O[H],263.9913397080001,0.0,21.0,0.0,17.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-54.07730057334967,0.0034857394890007,-48.80100564901401,0.0,-5.276294924335657,0.0034857394890022,-53.940876115987,0.0034040107891269,-53.997440698036,0.0033986601800232,5.15,1.676135137749937,1.911333333333333,0.616084680326766,1.1276666666666666,0.3269439299533382,5.610666666666667,1.8062409400003463,6.624,7.191178415252955,-6.033000000000001,5.506941437858225,-6.523333333333333,5.591355142837319,-1.505,0.9448322602451718,-2.949,2.0388241709377493,-0.1003333333333333,1.6020026009134107,0.0169864566666666,3.95268520544369e-05,0.0117082466666666,4.5264894049731227e-05,0.0071913323333333,9.38791725218088e-06,7204.938666666666,8.419576612474806,888.752,0.0,1481.254,0.0,9574.944666666668,8.419576612475211,48.27066666666667,0.1063500509324397,2.9810000000000003,0.0,4.968,0.0,56.21966666666666,0.106350050932442,43.06133333333333,0.0083266639978658,33.39,0.0026457513110671,42.599,0.0,119.05,0.0115325625946673,-0.3944609333333333,0.0023732336385896,-0.3178584333333333,0.0010533763683192,0.0766024999999999,0.0034266095619431,-0.3561596666666666,0.000659943727399,7885.037961999999,1.6830454190718058,135.752689,0.0124658393620226,-1363.9777308447567,0.0018192521157594,-1360.0231222461755,0.0,-3.9546085985809136,0.0018192521157428,4.137763557795705,1.4906803114434692,1.0803675741633725,0.5371907647170576,0.7626560671788262,0.2813369699016299,4.347729835380175,1.5939286576159226,0.0168412568951612,1.830724917925164e-05,0.0113754526631767,9.089619872188986e-05,0.0070391440189383,3.737217902083726e-05,-99.44676341683784,0.0020316304413051,1343.3279622319037,0.4253974723865111,-4546.298408745546,0.8521584433594863,1938.451748098798,0.4269704379456337,-0.3196336833575031,0.0005807111602384,-0.0218011221060423,0.0006618240606935,0.2978325612514607,8.535568294263063e-05,8.104440957238,2.0844612684999992,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H4ClF3N2O2/c10-3-1-4(9(11,12)13)6-5(2-3)14-7(16)8(17)15-6/h1-2H,(H,14,16)(H,15,17)",[H]Oc1nc2c([H])c(Cl)c([H])c(C(F)(F)F)c2nc1O[H]
275423,[H]Oc1nc2c([H])c(Cl)c([H])c(Cl)c2c(O[H])c1N=O,257.959897348,0.0,20.0,0.0,16.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-48.39614881912866,0.0071086086269088,-43.19311784163701,0.0,-5.203030977491667,0.007108608626906,-48.266109704738,0.0076888068081154,-48.321148841384,0.007428520818774,-3.1343333333333336,0.2569208697893832,0.1843333333333333,2.1497651809752,-0.0906666666666666,0.6769522385909756,3.625,0.4867103861640924,-16.013666666666666,3.245594912082119,5.470666666666666,3.1191026487330182,8.043999999999999,3.03110887300341,-1.995,1.2203552761388792,0.056,1.194249136487023,7.969666666666666,0.21535165040773,0.0229564233333333,3.449982946817624e-05,0.0099772776666666,0.0001220358704903,0.0069545139999999,5.629702147538527e-05,6755.855333333333,81.58322440510297,888.752,0.0,1481.254,0.0,9125.861333333334,81.58322440510287,44.94833333333333,0.4137080290897611,2.9810000000000003,0.0,4.968,0.0,52.897333333333336,0.4137080290897564,40.021,0.5298046809910233,33.282666666666664,0.0184752086140675,42.536,0.0,115.83933333333331,0.5485702628955859,-0.3701705666666666,0.0025273279057797,-0.3449833333333333,0.0032370078781698,0.0251872333333333,0.0007170061529257,-0.3575769666666666,0.0028816856895458,8845.803569333335,5.864088238884839,146.52387266666668,0.023418975561129,-1599.8553853997994,0.0069118854366395,-1596.145037279345,0.0,-3.710348120454531,0.0069118854366391,-2.5326580055002395,0.1469315910278439,-0.2172317444188657,2.097641409824305,0.0486299823830321,0.6728494831669046,3.064631804410095,0.6944992994512404,0.0225663029528577,0.0002465616512985,0.009895666033422,0.0001177170264267,0.006878618921598,3.441702932873886e-05,-103.82228931787388,0.0042439024889994,1271.011868309832,2.874682320262297,-4722.023353770914,6.105029726387443,1954.989935086652,3.227533796560012,-0.3190892744252363,0.007041484290545,-0.059367459845429,0.0021756390469212,0.2597218145798072,0.0048659924099573,7.0673941852569655,0.6853798811266657,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H4Cl2N2O3/c10-3-1-4(11)6-5(2-3)12-9(15)7(13-16)8(6)14/h1-2H,(H2,12,14,15)",[H]Oc1nc2c([H])c(Cl)c([H])c(Cl)c2c(O[H])c1N=O
275425,[H]Oc1nc2c([H])c(Cl)c([H])c(Cl)c2n2c([H])nnc12,253.976216108,0.0,20.0,0.0,16.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-46.20116294271801,4.0966047334863913e-07,-40.869552263443005,0.0,-5.331610679274995,4.096604724025652e-07,-46.06647160534633,1.2812320356512186e-06,-46.11899822977333,3.3962557595663784e-06,3.368666666666668,0.0011547005383791,-2.334,0.0217025344142109,0.472,0.1237699478871992,4.126666666666667,0.0011547005383791,-15.667666666666667,0.0498029450267075,17.742333333333335,0.1481395738259455,6.7636666666666665,0.0550847831377527,-4.349333333333333,0.8786041960594848,0.5876666666666667,0.2330243191886489,8.904333333333334,0.0945216024691357,0.0230440266666666,2.881429043605986e-06,0.0109086933333333,2.977135088183456e-07,0.0074038726666666,1.4558273702078157e-07,6007.387,0.8011872440324241,888.752,0.0,1481.254,0.0,8377.392999999998,0.8011872440324072,41.73766666666666,0.0063508529610823,2.9810000000000003,0.0,4.968,0.0,49.68666666666667,0.0063508529610874,34.934,0.004358898943539,33.128,0.0,42.49,0.0,110.55133333333332,0.0046188021535082,-0.3899522666666666,2.382988320016156e-05,-0.3055370666666667,5.664753598642399e-05,0.0844152333333333,3.289533908220008e-05,-0.3477446666666666,4.0221553094492576e-05,9187.022767666667,0.0305522845352249,150.32102999999998,0.0003221940409016,-1559.0030467287918,3.587920165969791e-06,-1555.236511680867,0.0,-3.7665350479250415,3.5879200571521583e-06,3.3462521238011984,0.0009206868593958,-1.9748193591499497,0.0172552132563773,0.3869078808909295,0.1078932705183127,3.905761361070373,0.0007495638424758,0.0223452155690099,1.6818339040202818e-05,0.0107521353250844,4.884361592194235e-06,0.0073138742257521,7.568818949817579e-07,-101.44095213195708,9.652697130278624e-05,1257.5687105104282,0.0130348239559376,-4635.763670154727,0.0275114808123472,1920.6451000319685,0.0145699510358942,-0.3235653011036318,1.0469449695827443e-05,-0.0160911540835301,7.088490169267512e-05,0.3074741470201016,7.939481311803946e-05,8.366802004222793,2.297056680326667,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][N][C][Branch1][C][H][=N][N][=C][Ring2][Ring1][C][Ring1][=Branch1],"InChI=1S/C9H4Cl2N4O/c10-4-1-5(11)7-6(2-4)13-9(16)8-14-12-3-15(7)8/h1-3H,(H,13,16)",[H]Oc1nc2c([H])c(Cl)c([H])c(Cl)c2n2c([H])nnc12
275427,[H]Oc1nc2c([H])c(Cl)c([H])c(Cl)c2nc1O[H],229.964982728,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.27799510684867,0.000290771570782,-37.632214519896,0.0,-4.645780586952671,0.0002907715707832,-42.15710132764033,0.0002822417270734,-42.208088233389,0.0002796068690602,2.907,0.2782319176514442,-0.4049999999999999,2.820868128785889,-0.1543333333333333,1.016315075817206,3.798666666666667,0.6125759816817283,7.111999999999999,0.9141723032339152,-2.649666666666666,8.810812013278534,-7.507666666666666,1.4062618295798737,0.3820000000000001,3.183168704294512,3.446,0.5030268382502069,0.3953333333333333,0.5551201071239749,0.0274795066666666,6.753860624408023e-06,0.0125536633333333,1.5210960960213645e-06,0.00861709,4.26089192541164e-07,5590.227,1.9809293273608977,888.752,0.0,1481.254,0.0,7960.233333333334,1.9806015079610468,38.80533333333333,0.0123423390543817,2.9810000000000003,0.0,4.968,0.0,46.754333333333335,0.0123423390543822,32.453,0.0060827625302976,32.663000000000004,0.0,42.195,0.0,107.31066666666668,0.0055075705472817,-0.3850335666666666,9.170465273546904e-05,-0.3051824333333333,0.0002222998050681,0.0798511333333333,0.0001306047599949,-0.3451079999999999,0.0001569974203609,7217.265131666667,1.3413027054150128,132.735723,0.0128218460839352,-1486.7285317501285,0.0004017132183023,-1483.370258323878,0.0,-3.358273426250586,0.0004017132182693,2.5671829729647517,0.196859692829533,-0.4888342760322922,2.568955141361473,-0.0898664858434985,0.9222397097071812,3.4223210524009797,0.4202181429470541,0.0270541768792571,0.0004596959915197,0.0120971171478208,1.5173550807900782e-05,0.0083589278321903,3.700925958087324e-05,-94.07179625009344,0.0001727972850412,1039.0206606307331,0.0171040922997515,-4106.0500968316965,0.0254175040582287,1674.3822693803606,0.0376419700802042,-0.3132250348837337,0.0022667696191847,-0.0137844244488972,0.0001121102488885,0.2994406104348364,0.002155258225158,8.148198226786509,2.172861129586667,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H4Cl2N2O2/c9-3-1-4(10)6-5(2-3)11-7(13)8(14)12-6/h1-2H,(H,11,13)(H,12,14)",[H]Oc1nc2c([H])c(Cl)c([H])c(Cl)c2nc1O[H]
275491,[H]Oc1nc2c([H])c(Cl)c([H])c([H])c2c(O[H])c1N=O,223.9988697,0.0,20.0,0.0,15.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-44.35357905650466,2.403992150570183e-07,-39.10407547061199,0.0,-5.249503585892678,2.403992152859867e-07,-44.21519004066233,4.167382595542329e-06,-44.26664954283101,5.051987375024027e-06,-1.2386666666666668,0.0011547005383792,1.7246666666666668,0.0057735026918962,-0.0576666666666666,0.0189032625050104,2.125,0.0036055512754639,-4.899333333333334,0.0475008771848828,-6.5200000000000005,0.0272213151776319,-2.0886666666666667,0.0585861189475231,1.6736666666666666,0.0479826357480844,1.465666666666667,0.0604510821518797,6.987666666666667,0.0212210587231958,0.0437319333333333,1.8208331426395136e-06,0.01014022,5.00899191454134e-07,0.0082315683333333,3.210519168323926e-07,5827.432000000001,0.5231032402880508,888.752,0.0,1481.254,0.0,8197.438,0.5231032402877893,40.795,0.0010000000000029,2.9810000000000003,0.0,4.968,0.0,48.744,0.0009999999999976,33.736333333333334,0.0047258156262523,32.459,0.0,42.111,0.0,108.30566666666668,0.0041633319989333,-0.3825407,1.6458432489151843e-05,-0.3503601999999999,5.64269439185301e-06,0.0321804666666666,1.087397504748266e-05,-0.3664504666666666,1.1101501399952024e-05,7355.251620333333,0.0184698537169429,133.89479833333334,0.00017719292687,-1140.4192782243947,4.2337372055928095e-06,-1136.6588804850105,0.0,-3.760397739384037,4.233737188106415e-06,-0.6899923794892212,0.0032279114867457,2.1546567817751288,0.0032197072234429,-0.1467968922080236,0.0217584119372517,2.267268866905907,0.0030049963462658,0.0431073148105654,1.4817290145725442e-06,0.0101027981402146,4.886256011985678e-07,0.0081846353348098,3.310364153710185e-07,-83.34230156287589,0.0002121052942968,1030.9511009991445,0.0179959236296974,-3608.110308532561,0.0356572211687679,1520.0931106309206,0.0178714328043377,-0.3257220548254056,1.1206218270347752e-05,-0.0677399934542369,1.820021148920248e-06,0.2579820613711687,1.2918885202999648e-05,7.0200530647954205,0.8756755506533326,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H5ClN2O3/c10-4-1-2-5-6(3-4)11-9(14)7(12-15)8(5)13/h1-3H,(H2,11,13,14)",[H]Oc1nc2c([H])c(Cl)c([H])c([H])c2c(O[H])c1N=O
275513,[H]Oc1nc2c([H])c(Cl)c([H])nc2n1C([H])([H])[H],183.019939492,0.0,18.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.48001955911834,0.0051260556191416,-30.98157575234499,0.0,-4.498443806773341,0.0051260556191354,-35.344109810078,0.0048784794697527,-35.39188047733567,0.0050885453117918,-4.13,0.7153621460491187,-0.493,0.9684229447922018,-0.4276666666666667,1.3461932748804435,4.348666666666667,1.0638018299163312,0.8476666666666665,6.668860647317001,0.3969999999999999,2.4360272986976157,-0.1443333333333332,2.670234134553248,0.4593333333333333,2.9885471944296502,-2.341333333333333,4.211422720807462,-0.7033333333333335,3.999021922087117,0.0793412133333333,0.0001693907318401,0.0155503299999999,2.827772975276647e-06,0.0130341233333333,3.605056633859851e-06,4769.357,14.999250514609326,888.752,0.0,1481.254,0.0,7139.363666666667,14.998707955464798,32.868,0.1819642822094507,2.9810000000000003,0.0,4.968,0.0,40.817,0.1819642822094487,28.046333333333337,0.5203924800891488,30.985333333333333,0.0020816659994652,41.51,0.0,100.54166666666669,0.5223689628350174,-0.3811914666666666,0.0004190035123162,-0.2664091999999999,0.0010546693936964,0.1147822666666666,0.0008006878438775,-0.3238003666666666,0.0006954721369927,5353.629174,1.5047073577832386,113.66506166666666,0.0271337308959455,-969.3671776860388,0.0061527025029278,-966.1342319756732,0.0,-3.232945710365849,0.0061527025029611,-3.737728453755587,0.6352382725708208,-0.3958327306511839,0.8704796459028297,-0.3148937000884321,1.2221809342436518,3.9279673848365504,0.9226485944960112,0.0746784287545825,0.0014609011810486,0.0141957571775944,5.124336710362459e-05,0.0119550277142885,7.383678364647096e-05,-68.85449040055674,0.0019079375042411,756.5897425739935,0.1205052058269943,-2828.139197861676,0.1154071537703834,1171.0462030140004,0.0560722258505114,-0.30134466996929,0.0005002500123358,0.0301336367164346,0.0007367046972794,0.3314783066857248,0.0003177753360589,9.019988794547931,3.1233861711733324,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][N][=C][Ring1][=Branch2][N][Ring1][N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C7H6ClN3O/c1-11-6-5(10-7(11)12)2-4(8)3-9-6/h2-3H,1H3,(H,10,12)",[H]Oc1nc2c([H])c(Cl)c([H])nc2n1C([H])([H])[H]
275572,[H]Oc1nc2c([H])c(Cl)c([N+](=O)[O-])n([H])c-2n1,213.989367636,0.0,17.0,0.0,14.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.74305497359867,1.2873843185301986e-06,-38.148869151203,0.0,-4.594185822395666,1.2873843205864285e-06,-42.631783184809336,3.447082511550277e-06,-42.681219095599,1.1613389328649022e-05,1.9823333333333333,0.0025166114784237,-0.8463333333333334,0.0092915732431776,-0.0593333333333333,0.0808723273643916,2.158,0.0010000000000002,-16.764,0.0055677643628331,-16.361333333333334,0.0825489753621041,5.82,0.0531130868995579,-1.306,0.9790040857933128,-0.4116666666666666,0.290469160726803,10.944333333333333,0.0516268663907979,0.0441564166666666,4.8572557409833096e-06,0.0132480266666666,7.115007613016586e-07,0.0101906266666666,3.682843104630603e-07,5111.162666666667,1.6892531880489992,888.752,0.0,1481.254,0.0,7481.169000000001,1.6896014322910315,35.576,0.0050000000000025,2.9810000000000003,0.0,4.968,0.0,43.525,0.0050000000000007,30.100666666666665,0.0170977581376428,31.97133333333333,0.0005773502691893,41.975,0.0,104.04666666666668,0.0170977581376456,-0.4129504333333333,1.9204253001183816e-05,-0.3524758333333333,2.5117590117939225e-05,0.0604746333333333,3.6643735253566304e-05,-0.3827131333333333,1.2804816802056636e-05,5788.194772333333,0.1612949318247363,116.45648833333333,0.0031089395834127,-1134.3448350387305,2.7810601607536564e-05,-1131.304429778999,0.0,-3.0404052597311115,2.781060156876948e-05,1.0671348344271678,0.0025015475169533,-1.094395932887008,0.0106434929854669,-0.0799390678589745,0.0915606411438449,1.5324938087761335,0.0010875616496303,0.0438515114710388,3.880903276108363e-06,0.0126720598307353,6.906801857727825e-07,0.0098311328704075,3.940028212505861e-07,-81.35361064298783,0.0001923570469868,970.94810824715,0.0206003263147211,-3481.284772159735,0.0403306185500829,1457.353782855875,0.0199271913491867,-0.3257767887457186,3.2186506452430584e-05,-0.0622957086949146,4.047146984692344e-05,0.263481080050804,8.293258133632796e-06,7.169689061694449,1.6455994374866667,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Branch1][C][H][C][Ring1][N][=N][Ring1][#C],"InChI=1S/C6H3ClN4O3/c7-2-1-3-4(10-6(12)8-3)9-5(2)11(13)14/h1H,(H2,8,9,10,12)",[H]Oc1nc2c([H])c(Cl)c([N+](=O)[O-])n([H])c-2n1
275573,[H]Oc1nc2c([H])c(F)c(Br)c([N+](=O)[O-])c2nc1O[H],302.9290958960001,0.0,20.0,0.0,17.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-52.42714399492467,0.0022936568776212,-47.082398883541,0.0,-5.344745111383662,0.0022936568776339,-52.30065749675166,0.0022160341565728,-52.35801248442001,0.0022252807091767,5.976333333333334,0.2171412750568934,2.2426666666666666,1.5941255701271884,-0.0593333333333333,0.4144759743740683,6.523333333333333,0.2263213055223329,-9.468666666666666,4.386487471010642,-6.775333333333333,8.133810443656364,-0.7326666666666664,5.149805077217324,1.453,4.072979621849341,-1.2013333333333334,1.5334478580419135,10.201,0.7693549245959237,0.0251189066666666,8.677071645049948e-05,0.007892458,1.4853513523742306e-05,0.006081915,4.261280441369583e-06,7241.215333333334,6.653733864029502,888.752,0.0,1481.254,0.0,9611.221666666666,6.653981539900556,46.989,0.0849293824303521,2.9810000000000003,0.0,4.968,0.0,54.938,0.0849293824303455,44.14133333333333,0.0551845388975303,33.559333333333335,0.0011547005383827,43.013000000000005,0.0,120.71333333333332,0.0559493818851758,-0.4085966,0.0018748748678244,-0.3416678666666666,0.0011126058436541,0.0669287333333333,0.0029832194292967,-0.3751322333333333,0.0003894355059997,8531.381555666667,2.354489753904054,142.38234733333334,0.0208444818916995,-3444.517928127801,0.001215339553133,-3440.837884914598,0.0,-3.680043213202983,0.0012153395532674,3.561927130173867,0.2164930451894071,1.8004667427465275,1.4831549406251,-0.0104293989787145,0.2197743958709632,4.171101071802853,0.3024294826171776,0.0249377785686639,0.0001851019023357,0.0065787620021991,3.587192349439522e-05,0.0052628067322554,1.5022660401772226e-05,-145.3198194335741,0.0018378677174551,1587.835782124197,0.1594519976457303,-7931.171891879037,0.3216151256967014,3044.149536691161,0.1874763374121128,-0.3254061840438437,0.0013928535831434,-0.0392534511085632,0.0008865155240909,0.2861527329352804,0.0006446857790338,7.786616476995088,1.8212245342266655,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3BrFN3O4/c9-4-2(10)1-3-5(6(4)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",[H]Oc1nc2c([H])c(F)c(Br)c([N+](=O)[O-])c2nc1O[H]
275574,[H]Oc1nc2c([H])c(F)c(C(F)(F)F)c([H])c2nc1O[H],248.020890248,0.0,21.0,0.0,17.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-54.252525294793,0.0023940967547951,-48.93782047829101,0.0,-5.314704816501991,0.0023940967547945,-54.115103132522336,0.0023210749502315,-54.17035541087967,0.0023220285966335,5.935333333333333,0.3994775755074788,2.4083333333333337,1.6370804297081234,-0.836,0.633172962151733,6.585333333333334,0.8914310592150878,-10.903999999999998,4.999827697031169,5.157333333333333,9.099016998189054,5.566,4.571794067978129,2.074666666666667,2.077175084900966,-0.4816666666666666,1.7579682401378398,5.338,0.6973227373318612,0.0385164233333333,0.0002263424817247,0.0083297023333333,1.722885522410926e-05,0.007102632,4.8193077303699015e-06,6935.995333333333,8.755449122308766,888.752,0.0,1481.254,0.0,9306.001333333334,8.755449122307986,47.36966666666666,0.1010362971081823,2.9810000000000003,0.0,4.968,0.0,55.31866666666667,0.1010362971081869,40.95333333333333,0.009073771725876,32.927,0.0034641016151383,42.408,0.0,116.288,0.0091651513899139,-0.3973895,0.0021680099354015,-0.3191262666666666,0.0012416752567935,0.0782631999999999,0.0034095614087445,-0.3582578999999999,0.0004633177419438,6689.040167666666,2.323181846252143,123.92061333333334,0.0225404973843427,-1003.658455028442,0.0012778424810828,-999.6489440231792,0.0,-4.009511005262728,0.0012778424810585,4.110980659180398,0.3611129240261292,2.0393167138697152,1.4804496149621094,-0.5814928993476018,0.5512403448846181,4.757958879673004,0.8743016759694137,0.0384811283439747,0.0001911696767821,0.0080409120130633,3.282521540547176e-05,0.0068904343731899,1.796363159017424e-05,-86.18467293748965,0.0013706265161743,1224.8195171141926,0.1504257326957265,-3813.09792007732,0.1951917949558287,1670.8161683688224,0.044821214391511,-0.3244227304808543,0.0023531574469828,-0.0182943870381637,0.0009434374784352,0.3061283434426905,0.0014100780882178,8.330180804756429,2.12965124048,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H4F4N2O2/c10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6/h1-2H,(H,14,16)(H,15,17)",[H]Oc1nc2c([H])c(F)c(C(F)(F)F)c([H])c2nc1O[H]
275576,[H]Oc1nc2c([H])c(F)c(Cl)c(F)c2nc1O[H],231.985111456,0.0,18.0,0.0,15.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.66890324756367,8.284615742314833e-07,-41.994886549475005,0.0,-4.6740166980886615,8.2846157201197e-07,-46.554175439745,4.257275306641071e-06,-46.606084130845005,7.930904882460317e-06,-4.025,0.0360138862107384,4.223333333333334,0.0090184995056456,-0.9606666666666666,0.1548558469459043,5.913999999999999,0.0010000000000005,3.294,0.1594082808388573,-9.934,0.0461627555503345,-8.076333333333332,0.2801541242483027,1.6426666666666667,0.3627359002543494,1.7643333333333333,0.4598329406788224,4.782,0.1228535713766595,0.0396167299999999,6.080888093035754e-06,0.011037,7.464583042612616e-07,0.0086321596666666,1.8071340108927922e-07,5954.249666666667,1.8347872719566487,888.752,0.0,1481.254,0.0,8324.256000000001,1.834710603882276,40.94233333333333,0.0041633319989342,2.9810000000000003,0.0,4.968,0.0,48.89166666666667,0.0040414518843251,34.61066666666667,0.0177857620959423,32.425666666666665,0.0005773502691913,42.215,0.0,109.251,0.0183303027798244,-0.3928102999999999,2.3878651553248865e-05,-0.3133687,2.3151457837471957e-05,0.0794416333333333,7.505553499471409e-07,-0.3530895,2.348339839120624e-05,6276.830517666666,0.0071714622166334,121.80537666666667,0.0001234274415789,-1225.5319558219996,6.566393936261578e-06,-1222.1080586722185,0.0,-3.423897149781169,6.566393970740311e-06,-3.435769516583516,0.0317929551268391,3.668990018961446,0.0075973042521025,-0.8311220568089027,0.1351422073034774,5.0960426477691785,0.0012770494291284,0.038069812482883,6.307543438121821e-06,0.0101932773232548,7.520109979895173e-07,0.0080404550919275,1.956765956783526e-07,-88.01896886745435,0.0002682942545501,1077.1563694502413,0.0082389404504239,-3824.0649068143007,0.0161548781994527,1609.4048496961775,0.00817197705086,-0.3194665698615047,2.1589758880776703e-05,-0.0150174058227318,1.610258461204484e-05,0.3044491640387729,1.2171518438466962e-05,8.284487982324666,2.161718061286667,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H3ClF2N2O2/c9-4-2(10)1-3-6(5(4)11)13-8(15)7(14)12-3/h1H,(H,12,14)(H,13,15)",[H]Oc1nc2c([H])c(F)c(Cl)c(F)c2nc1O[H]
275577,[H]Oc1nc2c([H])c(F)c(Cl)c([H])c2nc1O[H],213.99453326800003,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.446428899791,0.0106186308863232,-37.769029349173,0.0,-4.677399550618003,0.0106186308863261,-42.3248369331,0.0101855472639355,-42.37476851964001,0.0097600677655388,-4.433333333333334,0.2309855695348373,1.7993333333333332,1.5455789637974937,-0.0196666666666666,0.0761664843177977,4.950333333333334,0.2159313162404501,2.526,4.564690460480316,-2.3783333333333334,5.982838317498922,-5.674666666666667,4.196625112317435,0.0203333333333333,1.0650114240388848,1.9223333333333332,1.99974931762292,3.1486666666666667,0.368371189608163,0.05237429,1.3454203804012444e-05,0.0112100733333333,1.295344098428415e-05,0.0092364733333333,4.4373967969796e-06,5410.486333333333,137.4149939465606,888.752,0.0,1481.254,0.0,7780.492333333333,137.41499394656125,38.243,0.4927890015006393,2.9810000000000003,0.0,4.968,0.0,46.192,0.4927890015006445,31.049333333333333,0.8934810201304431,32.065333333333335,0.0023094010767613,41.975,0.0,105.09,0.8955060022132667,-0.3839051,0.0008599651097573,-0.3068097333333333,0.0023896831010268,0.0770953333333333,0.0032496161147639,-0.3453574333333333,0.0007648480785969,6067.666341333334,3.59902203529051,120.883112,0.0317340250047254,-1126.4020090654783,0.0102393843987595,-1122.996080100881,0.0,-3.405928964597024,0.0102393843987923,-3.7840249443996528,0.240966065024018,1.359036686783841,1.3869570384466985,0.0130180707473326,0.0876377908624637,4.181629484514077,0.0966932458077321,0.0524415748155329,6.904976415724465e-05,0.010599203875256,6.5605216167769e-05,0.0088196077622504,4.3060082441939246e-05,-80.80488635322146,0.0043015768360797,942.4567316523194,0.4519539097468841,-3416.853666237528,0.9946185086536024,1428.8089671096138,0.5365947483958465,-0.3141859036518463,0.0030333236962271,-0.0128655738412654,0.0021665719913144,0.3013203298105809,0.0008670345831048,8.19934802260764,2.0978719534666657,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H4ClFN2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)",[H]Oc1nc2c([H])c(F)c(Cl)c([H])c2nc1O[H]
275578,[H]Oc1nc2c([H])c(F)c(F)c(Cl)c2nc1O[H],231.985111456,0.0,18.0,0.0,15.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.66291597875966,0.0107155604036588,-41.994886549475005,0.0,-4.668029429284663,0.0107155604036566,-46.54845981238933,0.0102751083817685,-46.600641282339005,0.0098716876092755,-5.522000000000001,0.2908659485054927,2.085,1.5173321983006889,-2.2703333333333333,0.2359371385206942,6.449666666666666,0.2058308366920109,1.0626666666666666,4.004638602088001,-2.671333333333333,6.1419480894365535,-7.324666666666666,4.659227010281141,-1.906666666666667,1.1811478880027402,-0.8119999999999999,0.9188955326912848,6.262333333333333,0.6572871011463203,0.0300660533333333,3.626695649394042e-05,0.0131397133333333,1.7401624445244632e-05,0.0091469726666666,6.08353732078087e-06,6036.421666666666,133.04474307665598,888.752,0.0,1481.254,0.0,8406.427666666666,133.04474307665598,41.24366666666666,0.4939234083674612,2.9810000000000003,0.0,4.968,0.0,49.19266666666667,0.4939234083674684,35.141333333333336,0.8458234646386532,32.46866666666667,0.0028867513459506,42.215,0.0,109.82533333333332,0.8492875445532764,-0.3941439666666666,0.0008401945151769,-0.3160345333333333,0.0023949924787634,0.0781094666666666,0.0032351936639609,-0.3550892333333333,0.0007774364111188,6275.469730666667,3.690965913592057,121.78982833333332,0.0309546522728507,-1225.524001898321,0.0102374487747279,-1222.1080586722185,0.0,-3.4159432261027782,0.0102374487746628,-3.9634951730819608,0.2858782998528555,2.1465342498619497,1.3736544087742133,-1.6742884647665048,0.2099201608041925,4.93916771213546,0.3160229141508056,0.0285414332790678,0.0003504963652618,0.0123437860062787,5.357518447504272e-05,0.0086196781812696,1.0691462161506864e-05,-88.0215334665122,0.0047428150470036,1083.1754725299177,0.595892959843131,-3836.15586960202,1.3086282607708974,1615.48743427026,0.7071028156843902,-0.320909759605754,0.003333469487733,-0.0169789524629271,0.0021657300482817,0.3039308071428269,0.0011677739081456,8.27038276548632,2.125467941253333,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H3ClF2N2O2/c9-4-5(11)2(10)1-3-6(4)13-8(15)7(14)12-3/h1H,(H,12,14)(H,13,15)",[H]Oc1nc2c([H])c(F)c(F)c(Cl)c2nc1O[H]
275579,[H]Oc1nc2c([H])c(F)c(F)c(F)c2nc1O[H],216.014661996,0.0,18.0,0.0,15.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.841960635645,0.000636047314047,-42.131701378752005,0.0,-4.710259256892994,0.0006360473140458,-46.726159824574665,0.0006316893939566,-46.77682264619966,0.0006141202744349,-5.417999999999999,0.3680692869555954,-0.5466666666666667,2.9716386613000805,-0.472,0.5228355381953297,5.941,1.0461586877716014,-1.7333333333333334,1.6620043120682129,-6.636666666666667,9.63341716803198,-6.2123333333333335,1.6330353129474366,-0.9296666666666664,1.004176445318916,-2.018,0.5579596759623408,7.945333333333333,0.0551392177432123,0.0413140733333333,1.823783247355357e-05,0.01343088,3.4517097212824714e-06,0.0101358333333333,8.889506923488803e-07,5705.267,5.1998614404617,888.752,0.0,1481.254,0.0,8075.273666666667,5.199337105182682,40.083666666666666,0.0194250697124427,2.9810000000000003,0.0,4.968,0.0,48.03266666666667,0.0194250697124422,32.60366666666667,0.0420634441449234,32.029,0.0,41.996,0.0,106.62866666666666,0.0420634441449294,-0.3970708666666666,0.0002342972755568,-0.3173130999999999,4.173379925198823e-05,0.0797576999999999,0.0002165726667887,-0.3571919999999999,0.0001288355152898,5213.028469666667,1.0342658623035663,109.96969433333334,0.0141637827338974,-865.2064848093378,0.000284685141356,-861.7338804492218,0.0,-3.472604360115686,0.0002846851413227,-3.772015616560511,0.311020410655127,-0.1129211155613229,2.690127750698053,-0.3210840125529675,0.4402508217782883,4.348205915634502,0.8263907486217723,0.0406842934713709,0.0006619027557203,0.0129764155906122,1.785563316322697e-05,0.0098381688186745,4.916880790795264e-05,-74.76203648252552,0.0002883025712739,984.0907839298044,0.0229019793300255,-3141.9138666697168,0.0391676827458113,1367.3876625862877,0.0196513966984103,-0.3213015970048311,0.0004220065073148,-0.0134044717861198,5.2823538657318754e-05,0.3078971252187112,0.0003903774032022,8.37831183317644,2.170318677779999,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H3F3N2O2/c9-2-1-3-6(5(11)4(2)10)13-8(15)7(14)12-3/h1H,(H,12,14)(H,13,15)",[H]Oc1nc2c([H])c(F)c(F)c(F)c2nc1O[H]
275580,[H]Oc1nc2c([H])c(F)c(F)c([H])c2n2c([H])nnc12,222.035317188,0.0,20.0,0.0,16.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-46.551881297421005,1.6353223178799478e-06,-41.143181921997005,0.0,-5.408699375423993,1.6353223249713995e-06,-46.415174033822666,8.964486560912752e-06,-46.46542311716333,5.9876894635858654e-06,1.4366666666666668,0.0125033328890073,1.454,0.0132287565553228,-0.0166666666666666,0.0647791118597139,2.045,0.0,-33.800333333333334,0.249516198538962,-5.300666666666667,0.3026752935628099,19.67633333333333,0.0390683162336602,-5.702000000000001,0.864949131452249,-1.4773333333333334,0.040796241656963,14.124,0.2500819865564091,0.0372701366666666,1.3476028099321436e-06,0.01239509,5.810335618523256e-07,0.0093016863333333,4.10648673848778e-07,5504.975333333333,1.5378102397024465,888.752,0.0,1481.254,0.0,7874.981666666667,1.538229285033203,40.00033333333334,0.0090737717258741,2.9810000000000003,0.0,4.968,0.0,47.949333333333335,0.0090737717258842,31.383333333333336,0.0080208062770098,32.297,0.0,42.078,0.0,105.758,0.0075498344352691,-0.3956240666666666,1.0674424262384516e-05,-0.3099259333333333,5.450076452087129e-06,0.0856981333333333,1.1096996590609158e-05,-0.352775,6.409368143549793e-06,6696.017291,0.0101894640187209,126.77136833333331,0.0002097649478128,-838.3617394428499,1.9613181378709805e-06,-834.4881552348734,0.0,-3.87358420797644,1.961318181034132e-06,2.595280315623887,0.010968191055343,0.905036994478552,0.0169582681560605,0.2200067885940442,0.0680954947447942,2.757959034349794,0.0003540501756684,0.0372855411991547,1.5559775198399758e-06,0.012355293142787,5.449736607630743e-07,0.009280210926648,3.8001417253691133e-07,-74.92168575279477,0.0003086406402044,1055.4330426720117,0.0193197870848088,-3239.838408017747,0.0374140880805592,1420.9768114016144,0.0184049222307973,-0.3185289233949903,1.204082397366667e-05,-0.0139644156574255,1.0607015331965608e-05,0.3045645077375647,1.639769336691856e-05,8.287626645849969,2.331966185386666,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][H][=C][Ring1][#Branch2][N][C][Branch1][C][H][=N][N][=C][Ring2][Ring1][C][Ring1][=Branch1],"InChI=1S/C9H4F2N4O/c10-4-1-6-7(2-5(4)11)15-3-12-14-8(15)9(16)13-6/h1-3H,(H,13,16)",[H]Oc1nc2c([H])c(F)c(F)c([H])c2n2c([H])nnc12
275581,[H]Oc1nc2c([H])c(F)c(F)c([H])c2nc1O[H],198.024083808,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.630441571731005,0.0023153506269566,-37.90584417845,0.0,-4.724597393281004,0.0023153506269559,-42.50747818358867,0.0022429001836513,-42.55546963824533,0.0018659043288116,3.883333333333333,0.7462267305138119,-1.0803333333333331,1.5585667561363334,-0.0543333333333333,0.2100007936492939,4.159666666666666,1.2075306759388489,-14.138666666666666,7.230165788786128,-1.79,5.838820343185772,8.090666666666666,6.882015862618549,1.4313333333333336,0.2925240730834528,0.0593333333333333,1.0356786824750877,6.047999999999999,0.348423592771787,0.05806084,0.0005752408466894,0.0137828033333333,4.1624320214668935e-05,0.0111385166666666,6.190002692514157e-06,5073.565,7.896027418898665,888.752,0.0,1481.254,0.0,7443.572,7.896027418898863,36.994,0.0892020179143935,2.9810000000000003,0.0,4.968,0.0,44.943000000000005,0.089202017914396,28.616,0.0043588989435384,30.653333333333336,0.7886604677130283,41.737,0.0,101.00666666666666,0.7935681025175676,-0.3895150333333333,0.0022075327321091,-0.3063393666666666,0.0012091888617305,0.0831757666666666,0.0034166321024267,-0.3479272333333332,0.0004993111287898,5026.656699,2.000885236301468,109.10234733333334,0.0223290218624338,-766.0868499762441,0.0012517628786511,-762.6219018778849,0.0,-3.464948098359287,0.0012517628786846,2.5644055665409744,0.6689684745664921,-0.9241882904565122,1.4031940020592086,-0.0040627493018201,0.1822556456414068,2.85639004997118,1.1647822926058404,0.0580008554618683,0.000433193641488,0.0135683710843895,7.845938080707344e-05,0.0109958837906661,3.613853087619792e-05,-67.55135465373125,0.0014731729133919,859.7032689612437,0.1923317615569415,-2755.56525337488,0.2853571814032415,1197.3352355439497,0.0928562344618924,-0.3118967318790763,0.0014830013166562,-0.0081251516407154,0.0008602982269588,0.3037715802383608,0.0006233001248354,8.266049978498133,2.2633290570733324,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H4F2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)",[H]Oc1nc2c([H])c(F)c(F)c([H])c2nc1O[H]
275582,[H]Oc1nc2c([H])c(F)c(F)c([N+](=O)[O-])c2nc1O[H],243.009162016,0.0,20.0,0.0,17.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-53.070655381021,0.002324781249184,-47.653399476545,0.0,-5.417255904476001,0.0023247812491844,-52.94276335104633,0.0022491354760907,-52.998088184665335,0.0022549889253386,5.9110000000000005,0.1378078372227065,-1.0123333333333335,1.4970218212615785,-0.0043333333333333,0.7116525369401372,6.146333333333334,0.2407412165237464,-6.197666666666667,3.7230988884709104,10.832,9.080244435035878,-1.8493333333333333,3.030001375137202,4.691333333333334,4.0964210395579865,-3.3040000000000003,1.407006751938313,8.046666666666667,1.357362638845394,0.0250274699999999,0.0001160823892758,0.0126195966666666,3.214945463508445e-05,0.0085729756666666,1.0190769957826006e-05,6879.375,8.518213192917624,888.752,0.0,1481.254,0.0,9249.382,8.518213192917482,45.78666666666667,0.093404139808325,2.9810000000000003,0.0,4.968,0.0,53.73566666666667,0.0934041398083274,41.33833333333334,0.0376342043005203,32.756,0.0009999999999976,42.347,0.0,116.441,0.0389358446678587,-0.4082637333333334,0.0020867943366161,-0.3391882666666666,0.0013740238765513,0.0690754333333333,0.0034415549775259,-0.373726,0.0004004221397475,6685.277646333333,2.209671946831568,123.88133666666666,0.0215049347902564,-970.3481075815852,0.0013200118063039,-966.5951846838312,0.0,-3.752922897753896,0.0013200118064251,4.175938903087469,0.1225521517010244,-0.8917296753302009,1.345233928586601,-0.0983809108024223,0.6572861969074368,4.436622368771026,0.3102594756397862,0.0249181791193148,0.000205794555341,0.0122216345840343,5.725585154704388e-05,0.0083749967521101,1.149293405005356e-05,-84.24289518586954,0.0011511160452722,1218.6865821142922,0.2732093292891331,-3750.097196891432,0.4562533427819512,1645.3162546092797,0.1906908087524191,-0.3306915242631794,0.0016840400655631,-0.0352161616508559,0.0011934860697186,0.2954753626123235,0.0007851893918451,8.04029828218898,1.8796392466066665,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3F2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",[H]Oc1nc2c([H])c(F)c(F)c([N+](=O)[O-])c2nc1O[H]
275588,[H]Oc1nc2c([H])c(F)c([H])c(C(F)(F)F)c2nc1O[H],248.020890248,0.0,21.0,0.0,17.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-54.25872501897933,1.8676619597166664e-06,-48.93782047829101,0.0,-5.320904540688325,1.8676619669465945e-06,-54.121194926922,3.4129500703023883e-06,-54.176438289258,2.4854907349526247e-06,2.8543333333333334,0.004618802153517,-2.118,0.0131148770486039,0.5903333333333333,0.0738534585062428,3.603,0.0017320508075686,-2.792666666666667,0.02218858565419,-2.596666666666667,0.0170391705588426,-0.9453333333333336,0.0360878557597058,-0.2636666666666666,0.0837217614084494,0.5546666666666666,0.1271154331044556,3.738,0.0562049819855856,0.02040578,1.1620240961357074e-06,0.0135926733333333,2.2073136010391237e-06,0.008520709,7.188622955757057e-07,6924.224666666666,0.4877113217190388,888.752,0.0,1481.254,0.0,9294.231,0.4880358593388129,47.25899999999999,0.005567764362831,2.9810000000000003,0.0,4.968,0.0,55.208333333333336,0.0055075705472831,40.970666666666666,0.0020816659994638,32.89066666666667,0.0005773502691887,42.408,0.0,116.26966666666668,0.0020816659994664,-0.3990196333333333,2.04287379281985e-06,-0.3183484666666666,1.148927035684968e-05,0.0806711999999999,1.1894956914563838e-05,-0.3586840666666666,5.676559991144733e-06,6691.006034333334,0.0217551081895508,123.933667,0.0002082954632253,-1003.66030111629,7.79884944004878e-06,-999.6489440231792,0.0,-4.011357093110822,7.798849446439621e-06,1.8713647557303243,0.0018630004061727,-1.485287830578879,0.0087193523646642,0.401804376075229,0.0507473426204117,2.42307669358552,0.0017070723475328,0.0201201932471553,1.208480018501343e-06,0.0133911444682073,2.460109188953454e-06,0.0083918786159241,7.787734916354276e-07,-86.19121824459138,0.0001308159228266,1249.2109629834297,0.0312667698800026,-3862.190104219482,0.061872149247754,1695.5219933375886,0.0307410561706332,-0.3203678971129758,9.296297822357906e-06,-0.0192365498797685,2.0963986897315265e-05,0.3011313472332072,1.1811326286199056e-05,8.194205542101695,2.195176291679998,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C9H4F4N2O2/c10-3-1-4(9(11,12)13)6-5(2-3)14-7(16)8(17)15-6/h1-2H,(H,14,16)(H,15,17)",[H]Oc1nc2c([H])c(F)c([H])c(C(F)(F)F)c2nc1O[H]
275596,[H]Oc1nc2c([H])c(F)c([H])c([H])c2o1,153.022606588,0.0,15.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.83702677830767,8.337802207324992e-07,-28.887383681568,0.0,-3.949643096739668,8.337802212794734e-07,-32.729841567184,1.5103606325250542e-06,-32.77167736179133,7.470301089817029e-06,1.6056666666666668,0.0751088099581755,-3.983333333333333,0.078780285181848,-1.2396666666666667,0.3649237363249112,4.4816666666666665,0.0015275252316515,-2.196333333333333,0.2174634068833957,-5.298333333333333,0.1185172280022326,-0.0106666666666666,0.1350012345622562,-0.7063333333333333,0.5649648956646186,0.2639999999999999,0.1870935594829496,2.2070000000000003,0.0854224794770089,0.1177221,1.0132620588968991e-05,0.02382117,8.453993139332988e-07,0.0198121733333333,3.682843104637668e-07,3264.885,2.214000677506743,888.752,0.0,1481.254,0.0,5634.8910000000005,2.2140006775072303,26.14366666666667,0.0092376043070329,2.9810000000000003,0.0,4.968,0.0,34.092666666666666,0.0092376043070329,17.328333333333333,0.0125830573921178,29.75333333333333,0.0005773502691913,40.969,0.0,88.05066666666666,0.013051181300298,-0.4107416,2.6607705650794685e-05,-0.264318,2.9305460242003364e-05,0.1464235333333333,1.8904056002174185e-05,-0.3375298,2.635279871284494e-05,3384.051193333333,0.0382255525704027,90.36571433333334,0.0008853667789838,-573.5802040201297,8.146860157438536e-06,-570.6869144009911,0.0,-2.893289619138689,8.146860179074743e-06,1.3077291709892735,0.0636637810537482,-3.4234715044196893,0.0678612534308556,-1.0560993193778438,0.3142080364813018,3.82325094116878,0.0010129822981992,0.1129089937679736,6.548287982400391e-06,0.0238208215743858,9.7256882071251e-07,0.0196708130323092,4.6562973195415445e-07,-51.53504242747874,8.966870081418183e-05,580.0488895509424,0.002472788792455,-1933.3667166813316,0.0055380569774371,831.2790157018107,0.0031569097281459,-0.3116803534287616,2.3240681342651587e-05,0.0359886352356498,2.665780732183649e-05,0.3476689886644115,1.876625620816713e-05,9.460559918142769,3.9843893349466666,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][O][Ring1][=N],"InChI=1S/C7H4FNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",[H]Oc1nc2c([H])c(F)c([H])c([H])c2o1
275599,[H]Oc1nc2c([H])c(I)c(Cl)[n+]([O-])c2nc1O[H],338.890766636,0.0,18.0,0.0,15.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-45.816777765148,0.0032605968863772,-41.115971624679,0.0,-4.700806140469001,0.003260596886378,-45.70310659432267,0.0031697092028737,-45.757798291,0.0031503227069913,-4.977,0.8580285543034101,-1.902,2.503683486385609,-0.9666666666666668,0.3312179544247766,5.724333333333334,1.4043312762070537,-0.5403333333333334,7.742743075508404,4.172666666666667,8.072612485022017,-9.268333333333333,7.607213769398973,-1.3786666666666667,1.5195447783245264,-1.8896666666666668,2.179357780019916,9.809,0.6196200448662068,0.0262396133333333,0.0001016244421058,0.006326393,1.1764163846189818e-05,0.0050974149999999,3.934830618916526e-06,6328.315666666666,13.460019031685606,888.752,0.0,1481.254,0.0,8698.322,13.460481157818911,41.870000000000005,0.1165118019773107,2.9810000000000003,0.0,4.968,0.0,49.81933333333333,0.1166633332857178,37.85533333333333,0.0437530951286101,33.91133333333334,0.0015275252316542,43.342000000000006,0.0,115.10833333333332,0.0434319390924901,-0.4032362333333333,0.0005612147925111,-0.3257402333333333,0.0009995324173498,0.0774960333333333,0.0010355275579787,-0.3644882333333333,0.0006236951285149,9188.444301,2.3550316649568965,151.764226,0.0203187341141206,-1415.537619045579,0.0019059136526106,-1412.3365415345518,0.0,-3.2010775110271275,0.0019059136527595,-2.9890490572485877,0.7999828994928748,-3.1447728122022816,2.3202693029887462,-0.8170261696323807,0.263138390164261,4.625953051506726,1.7975023620120143,0.0262504283004901,0.0001482261574824,0.0043310596691909,5.069860236593365e-05,0.0037176132212254,3.5141545793400764e-05,-95.78779473945777,0.002096332967905,1275.2064555720729,0.0911348343179107,-4585.334505325659,0.1269864343554441,1990.388551744295,0.0593534975003056,-0.295825065664647,0.001218799126936,-0.030331999100933,0.000737436191845,0.2654930665637139,0.0012968131672176,7.224438031491847,2.108775561446666,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][I][=C][Branch1][C][Cl][N+1][Branch1][C][O-1][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C7H3ClIN3O3/c8-4-2(9)1-3-5(12(4)15)11-7(14)6(13)10-3/h1H,(H,10,13)(H,11,14)",[H]Oc1nc2c([H])c(I)c(Cl)[n+]([O-])c2nc1O[H]
275600,[H]Oc1nc2c([H])c(I)c([H])[n+]([O-])c2nc1O[H],304.9297389880001,0.0,18.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.767537875301336,0.011316359788333,-37.026929253654,0.0,-4.740608621647337,0.0113163597883358,-41.64578657416734,0.0108605930102827,-41.69751512943567,0.0104422908603043,-4.935333333333333,0.4628718325123411,2.623,2.532620974405764,-0.0246666666666666,0.3908328713572251,5.909,1.131109190131527,7.445333333333333,5.663137145905379,-4.2316666666666665,8.12362322694334,-15.748,4.687536346525753,-0.5893333333333333,1.2495988689708923,-6.3613333333333335,2.94738686523051,8.302666666666667,0.979153375796322,0.04150679,7.640583485572577e-05,0.0065194746666666,4.7010080124166456e-06,0.0056355393333333,3.186093271235044e-06,5568.970333333334,139.340847336068,888.752,0.0,1481.254,0.0,7938.976333333333,139.340847336068,38.33733333333333,0.5205385032188579,2.9810000000000003,0.0,4.968,0.0,46.28666666666667,0.520216621546579,32.52333333333333,0.8795483689561029,33.326,0.0030000000000001,43.023,0.0,108.872,0.8825208212841221,-0.3988529999999999,0.0008089279077891,-0.3230523999999999,0.0022282604582947,0.0758005999999999,0.0029815310110746,-0.3609526999999999,0.0007663531627128,7654.907490666667,4.268792839619168,139.041593,0.0335400411597789,-956.08835455609,0.0107863991176667,-952.8503847402176,0.0,-3.237969815872096,0.0107863991176994,-2.8104950582475,0.4502222550024012,3.074166235550168,2.347851857414079,0.2988818613883207,0.3469147677325541,4.401448658359828,1.7130088050015164,0.0412848223763396,1.2756461735890645e-05,0.0047484516441469,4.552018869026896e-05,0.0042626078983058,3.5911623671097414e-05,-75.30459909204991,0.005127579022347,1021.9517069649517,0.6353643782003733,-3444.8463576767613,1.3550825945232878,1542.1207494875557,0.7141278653660342,-0.2937951689962477,0.0015505671644858,-0.0281506428537529,0.0020429877606567,0.2656445261424948,0.0016546498415157,7.228559458673884,2.062640446839999,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][I][=C][Branch1][C][H][N+1][Branch1][C][O-1][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C7H4IN3O3/c8-3-1-4-5(11(14)2-3)10-7(13)6(12)9-4/h1-2H,(H,9,12)(H,10,13)",[H]Oc1nc2c([H])c(I)c([H])[n+]([O-])c2nc1O[H]
275685,[H]Oc1nc2c([H])c(O[H])c(O[H])c([H])c2nc1O[H],194.032756672,0.0,20.0,0.0,14.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-42.32776213996333,0.0004962318425314,-36.989343678598,0.0,-5.338418461365343,0.0004962318425314,-42.18050691988967,0.000476654381593,-42.229466982470335,0.0004592717475518,-0.215,0.0874814266001646,-1.7733333333333334,3.262895391110989,0.011,0.040583247775406,2.039333333333333,3.0333984791539232,9.89,0.6147007401980257,12.939,11.281785629943515,-6.359000000000001,0.3537174013248429,1.8326666666666669,0.9192172394670008,0.391,0.5544032828185633,-3.531333333333334,0.2627019857811,0.06014654,6.124287713686547e-06,0.0140947933333333,1.0508250726609289e-06,0.0114188933333333,4.808672720536316e-07,5374.923,6.231220827413792,888.752,0.0,1481.254,0.0,7744.929,6.2312208274137735,40.01866666666667,0.0297713508818994,2.9810000000000003,0.0,4.968,0.0,47.967666666666666,0.0297713508819046,29.879,0.0363730669589452,31.49,0.0,41.677,0.0,103.045,0.0363730669589478,-0.3642057333333333,0.000321463222365,-0.2814465333333333,3.726879838862781e-05,0.0827591999999999,0.0003560472300131,-0.3228261333333333,0.000143816596168,5717.316338,0.1050179833934829,116.96495266666666,0.001786899083145,-718.1169114786485,0.00040638282387,-714.3513036382205,0.0,-3.765607840427871,0.000406382823903,-0.1592895475507924,0.0818137403409785,-1.6666372381561356,2.8950801012763714,0.0064411295421382,0.0405284257783949,1.8085250733024525,2.7727823428177234,0.0598079311185762,0.000470625811043,0.0140534838423354,1.502038491521732e-06,0.0113858848859692,1.813311196564889e-05,-65.26175982312094,1.888048571832272e-05,863.275271435493,0.0095183431820239,-2692.966692127715,0.0206130692923435,1176.8460220444983,0.010755847896331,-0.2835308685222401,0.0004691064411132,0.0080873107593523,2.229041241350691e-05,0.2916181792815925,0.0004685743359133,7.935338923703128,2.25199369488,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][Ring1][O][H][=C][Branch1][Ring1][O][H][C][Branch1][C][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H6N2O4/c11-5-1-3-4(2-6(5)12)10-8(14)7(13)9-3/h1-2,11-12H,(H,9,13)(H,10,14)",[H]Oc1nc2c([H])c(O[H])c(O[H])c([H])c2nc1O[H]
275735,[H]Oc1nc2c([H])c([H])c(Br)c([H])c2nc1O[H],239.9534395,0.0,18.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.75915246542501,8.832790174603042e-07,-33.108986385144,0.0,-4.650166080280999,8.832790229427641e-07,-37.63034512031,1.562878302531046e-06,-37.67915854792733,4.6707308708076285e-06,-5.0136666666666665,0.023629078131263,-3.404666666666667,0.0104083299973306,0.4993333333333333,0.2711131375151955,6.0856666666666674,0.0005773502691896,-5.334,0.0546168472176855,-0.7996666666666666,0.033501243758006,-0.1143333333333332,0.0637050495120546,1.397,0.204227813972534,0.7596666666666666,0.3326579825185821,5.448,0.1188822947288617,0.0654087466666666,2.472131334157318e-06,0.0084946703333333,4.59917746269008e-07,0.0075182846666666,3.3622214877567305e-07,4906.002666666666,2.041139224387737,888.752,0.0,1481.254,0.0,7276.008666666666,2.0411392243870563,35.35,0.0095393920141701,2.9810000000000003,0.0,4.968,0.0,43.29933333333333,0.0090737717258773,28.090333333333334,0.0130128141972943,32.325,0.0,42.321000000000005,0.0,102.73666666666666,0.0135030860670162,-0.3810641999999999,4.513313638555499e-06,-0.3023633333333332,7.215492591153457e-06,0.0787008333333333,3.807011076069722e-06,-0.3417137333333333,5.687119950655693e-06,6442.875896333334,0.0106192345457473,126.80176466666668,9.66247035333918e-05,-3141.128352306232,1.7089949889001037e-06,-3137.7526235373152,0.0,-3.375728768916815,1.7089950248002829e-06,-3.053243967768444,0.0179537204944852,-2.68628675203426,0.0087276298572613,0.3328257597712791,0.1983573225779488,4.083589629619024,0.0002849201488059,0.0605114745997036,0.0001453105121976,0.0072287719636871,3.3541000165299744e-06,0.006468194881985,4.550643459020611e-06,-121.39804105639404,7.948438589068547e-05,999.3300501365168,0.017392660244543,-6339.65899426656,0.0353447867997819,2320.607871552908,0.0179234590678118,-0.3104693869428716,1.1178460842619355e-05,-0.0072278475411898,1.5525906832012166e-05,0.3032415394016816,4.496261763720796e-06,8.25162682527492,2.141559856166667,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)",[H]Oc1nc2c([H])c([H])c(Br)c([H])c2nc1O[H]
275808,[H]Oc1nc2c([H])c([H])c(C([H])([H])[H])c([H])c2o1,149.047678464,0.0,18.0,0.0,11.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.780378456588664,0.0011861233289102,-27.241788380503,0.0,-4.538590076085671,0.0011861233289106,-31.636718110029665,0.0010331728056102,-31.681014610136334,0.0008859062375095,-1.7106666666666666,0.7905164978248924,-1.6773333333333331,1.7912309547719785,0.2023333333333333,0.2358311542891085,2.622666666666667,1.498828320166567,-0.0140000000000005,7.4832388709702435,-7.938333333333333,7.985849506053399,1.6509999999999998,6.696866954031564,0.1969999999999999,1.569,0.61,0.2086240638085645,-1.6369999999999998,0.7882074600002209,0.1141090999999999,0.0005023473001818,0.0245000866666666,2.3851570877686573e-05,0.0202452733333333,5.704676444233936e-07,3932.787,26.451473512830816,888.752,0.0,1481.254,0.0,6302.793000000001,26.451473512831008,29.11,0.1110135126910234,2.9810000000000003,0.0,4.968,0.0,37.059333333333335,0.1113298402645666,22.60333333333333,0.3198848751243726,29.735,0.0034641016151358,40.891,0.0,93.23,0.3228327740487342,-0.3874771999999999,0.0001216635935684,-0.2429746999999999,0.0003144152827074,0.1445024999999999,0.0001971306926889,-0.3152259333333333,0.0002170382531567,4208.052425999999,1.0998173091068326,101.387131,0.0091525728076807,-513.727677587004,0.0022253679484445,-510.37802083227433,0.0,-3.349656754729646,0.0022253679484281,-1.1617933422839817,0.6717318628295543,-1.6270842051583776,1.5973375610421252,0.1665446295152188,0.2064762982823149,2.147572357581819,1.4712575356958952,0.1137644913523305,0.0007722727277247,0.0217084777219794,2.8340111729625053e-05,0.0182920435061236,3.990247962479588e-05,-48.50731874196166,0.0007969892936339,579.0226506111245,0.0655374572724187,-1845.222277679064,0.1468824186297333,800.9877246379505,0.0799110850350632,-0.2955523292799571,0.0001573555321579,0.0511284456208647,0.0004473196436655,0.346680774900822,0.0003987032928851,9.433669238136227,3.932115328499999,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][=N][O][Ring1][S],"InChI=1S/C8H7NO2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)",[H]Oc1nc2c([H])c([H])c(C([H])([H])[H])c([H])c2o1
275809,[H]Oc1nc2c([H])c([H])c(C([H])([H])[H])nc2o1,150.042927432,0.0,17.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.055486385202336,0.0006428379676129,-27.660833406481,0.0,-4.394652978721335,0.000642837967608,-31.92373610539367,0.000513510520773,-31.967485557069995,0.0004380528113639,-0.9946666666666668,0.630187538224403,-0.0243333333333332,1.5858355316152215,0.1236666666666667,1.098774013768679,1.9273333333333331,0.232674307419907,5.471333333333334,5.078675647581103,7.967666666666667,7.174433798797877,-2.6226666666666665,4.471678469359501,5.034,5.5174628227111775,-2.137,1.106829255124746,-2.8486666666666665,0.6083636522125013,0.1124382999999999,0.0006027241408803,0.0256104333333333,3.811094899544352e-05,0.0209402266666666,4.688116181722353e-06,3775.2453333333337,29.022344707713447,888.752,0.0,1481.254,0.0,6145.252,29.02184330810152,28.125333333333334,0.1008976378976894,2.9810000000000003,0.0,4.968,0.0,36.074333333333335,0.1008976378976939,21.49566666666667,0.2057433676533311,29.672,0.0034641016151353,40.911,0.0,92.07866666666666,0.2084330428059157,-0.3815326333333333,0.0002760120347617,-0.2644370666666666,0.0002692918367372,0.1170956,4.725177245353613e-05,-0.3229848333333333,0.0002716326993079,3911.5214586666666,1.1393179208464772,96.86000033333332,0.0089847588912227,-529.751698192339,0.0018549072874583,-526.5998452312491,0.0,-3.1518529610896926,0.0018549072875323,-0.4369413478591119,0.5422600288468489,-0.1720852693533514,1.407558495799346,-0.0407399304433888,0.960573873871117,1.4557269097192689,0.5937541634542673,0.1104786899516516,0.0006491670677212,0.0228259942558105,8.666031180511455e-05,0.0190837248638403,8.30049661579016e-05,-49.36726731244147,0.0002753838965551,585.6439313255636,0.037397359333101,-1880.58943154702,0.0887962334399681,814.56850876105,0.0498013483016714,-0.3069055694523972,0.0001472712199484,0.0334404017036462,0.0001696807287067,0.3403459711560435,0.0002901060031097,9.261290359515565,3.18633520984,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][=C][Ring1][N][O][Ring1][#C],"InChI=1S/C7H6N2O2/c1-4-2-3-5-6(8-4)11-7(10)9-5/h2-3H,1H3,(H,9,10)",[H]Oc1nc2c([H])c([H])c(C([H])([H])[H])nc2o1
275811,[H]Oc1nc2c([H])c([H])c(Cl)[n+]([O-])c2nc1O[H],212.994118668,0.0,18.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.51727672208301,0.0021781957455155,-37.729824125224994,0.0,-4.787452596858008,0.0021781957455161,-42.394886108044005,0.0021063101235035,-42.444292070412,0.0021037382500923,-2.154333333333333,0.4145567914451932,2.9889999999999994,1.630738789628799,0.9276666666666666,0.353069870327862,3.9776666666666665,0.9315547935217408,1.247,6.459685828273694,11.827666666666667,6.765701762074156,-3.693,5.405767568070236,2.9066666666666663,1.224661722000542,-2.3800000000000003,2.152492740986599,2.446,1.0542613527963547,0.0528404066666666,0.0004012718111621,0.01271658,3.3681200988088706e-05,0.0102498033333333,6.916808030683896e-06,5245.299333333333,8.508248135387674,888.752,0.0,1481.254,0.0,7615.305666666666,8.50882467402695,37.373,0.0874814266001659,2.9810000000000003,0.0,4.968,0.0,45.322,0.0874814266001618,30.194666666666667,0.0102632028788925,31.82766666666667,0.0040414518843261,41.961000000000006,0.0,103.98366666666668,0.0065064070986431,-0.3910156,0.0008151155316886,-0.3134452,0.0011827310218304,0.0775703999999999,0.0003676624674889,-0.3522304,0.000998875702978,6127.058951333333,2.6248268300156044,120.93887133333334,0.0273216690986008,-1118.366875000697,0.0011503423458668,-1115.0826053800238,0.0,-3.2842696206732853,0.0011503423458345,-2.149666113799979,0.3770935207433425,2.792765280589188,1.4425905646124728,0.8788525113745949,0.3093127999024782,3.784098882766552,0.7932912528807325,0.0502096799384118,0.0011475547620141,0.0123050787551782,5.445621273771856e-05,0.0099136332919095,8.913665934395146e-06,-80.50702751228278,0.0016054954637587,969.0415247140108,0.1418984238997392,-3456.63654143262,0.1753647420839559,1449.7440587976937,0.033225235295749,-0.29130806230516,0.0005720270690731,-0.0240047116658195,0.0008724171826497,0.2673033506393404,0.0003005079113031,7.273698395587348,2.110799182559999,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][N+1][Branch1][C][O-1][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C7H4ClN3O3/c8-4-2-1-3-5(11(4)14)10-7(13)6(12)9-3/h1-2H,(H,9,12)(H,10,13)",[H]Oc1nc2c([H])c([H])c(Cl)[n+]([O-])c2nc1O[H]
275813,[H]Oc1nc2c([H])c([H])c(Cl)c(Cl)c2c(O[H])c1N=O,257.959897348,0.0,20.0,0.0,16.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-48.395394824776666,0.0006777098431563,-43.19311784163701,0.0,-5.202276983139669,0.0006777098431543,-48.26507104576867,0.001036172102151,-48.319649022814,0.0009877292752809,-1.508,0.3334291528945842,0.515,0.9084640884481896,0.0619999999999999,0.0434856298103177,1.744,0.4330173206697394,-5.474666666666667,4.014002657365007,7.32,4.467261689223053,-2.288,3.6674033047920975,0.5723333333333332,0.6474575919188325,-0.395,0.518,7.762666666666667,0.3529055586602921,0.02997263,0.0018655837071276,0.0095758369999999,0.0004080739214517,0.0072473603333332,0.0001160324343851,6653.556333333334,15.58626723540068,888.752,0.0,1481.254,0.0,9023.562333333331,15.586267235400774,44.65200000000001,0.0692820323027515,2.9810000000000003,0.0,4.968,0.0,52.601,0.0692820323027572,39.31366666666667,0.1074352518186353,33.01933333333333,0.0057735026918997,42.536,0.0,114.86866666666668,0.1022562141550971,-0.3823128333333334,0.003796149196664,-0.3554642999999999,0.0001087035877973,0.0268485333333333,0.0039010025907878,-0.3688885666666666,0.0018457592728558,8846.553384,0.6354157135844899,146.52341666666666,0.0026306836247199,-1599.8554518038372,0.0007566316278632,-1596.145037279345,0.0,-3.710414524492384,0.0007566316278476,-1.1367101813657416,0.2143600743962825,0.4574795084859817,0.6196109223489131,0.0480446585135042,0.0318035120807217,1.3104126270752696,0.3326653869094917,0.0281077793494596,0.0018473636176333,0.0092701762597118,0.000383005763593,0.0069609853972261,9.377850257714691e-05,-103.82271029253847,0.0003335243817384,1290.5299801159454,2.2195030238886613,-4761.099220967329,4.43960714309929,1974.5480256322471,2.219629036836724,-0.3134192429763039,0.0008499595843817,-0.0712062129897527,0.0002624512804083,0.242213029986551,0.000587909014665,6.590955644176036,0.7305861799466666,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H4Cl2N2O3/c10-3-1-2-4-5(6(3)11)8(14)7(13-16)9(15)12-4/h1-2H,(H2,12,14,15)",[H]Oc1nc2c([H])c([H])c(Cl)c(Cl)c2c(O[H])c1N=O
275832,[H]Oc1nc2c([H])c([H])c(Cl)c([H])c2c(O[H])c1N=O,223.9988697,0.0,20.0,0.0,15.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-44.34667739593333,0.0094556461488265,-39.104075470612,0.0,-5.242601925321338,0.0094556461488259,-44.208076186518326,0.0098759779906992,-44.260135077503,0.0090088847111283,-2.506,2.210096830457887,0.3353333333333332,0.7003258765270161,-0.0456666666666666,0.0883251568542809,2.5516666666666667,2.28399766491416,-9.498333333333331,12.864521846276812,2.003666666666667,6.04341445983422,1.991,12.309693050600409,-0.2813333333333332,0.6170772507015093,-0.1679999999999999,1.3510429304800051,7.507333333333332,0.5553101235646021,0.0406999766666666,0.0033997590534673,0.0105859033333333,0.0004136772472995,0.0083887563333333,0.0001243450832053,5984.415333333333,245.0133922081264,888.752,0.0,1481.254,0.0,8354.421666666667,245.0131007402137,41.4,0.908461886927568,2.9810000000000003,0.0,4.968,0.0,49.349,0.90846188692757,34.98466666666667,1.8519077550821317,32.47133333333333,0.0271354626519096,42.111,0.0,109.567,1.8247731365843909,-0.3738774333333333,0.0191276916352531,-0.3458230333333333,0.0126162193549943,0.0280543999999999,0.0065114740450991,-0.3598502333333333,0.0158719553141171,7354.840062333334,6.68901862502428,133.909941,0.0907076088318881,-1140.4086350546838,0.0161189044821183,-1136.6588804850105,0.0,-3.749754569673465,0.0161189044820201,-2.1370001185121965,2.045892502454171,-0.0022714095891613,0.8730471681333604,0.012450668226553,0.0234251922906474,2.258119708460681,2.0371975431589404,0.0398501277384734,0.0030579505206949,0.0105920839055981,0.0003782814928233,0.0083577901694193,0.0001083753273263,-83.34219900607962,0.001181156965425,1031.4186083216352,2.694290182880703,-3609.2349668199,5.091207816431319,1520.7608804439562,2.3795095122794634,-0.3062345295807515,0.0160551583709686,-0.059934644493402,0.0160845036100751,0.2462998850873494,3.178986643649111e-05,6.7021646930659005,0.7633995001599999,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H5ClN2O3/c10-4-1-2-6-5(3-4)8(13)7(12-15)9(14)11-6/h1-3H,(H2,11,13,14)",[H]Oc1nc2c([H])c([H])c(Cl)c([H])c2c(O[H])c1N=O
275860,[H]Oc1nc2c([H])c([H])c(Cl)c([H])c2nc1O[H],196.00395508,0.0,18.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.231323067771,0.0022071873470254,-33.543172148870994,0.0,-4.688150918900007,0.0022071873470249,-38.102186559526665,0.0021364698385984,-38.149732225582,0.002146020853972,-1.778333333333333,0.8076944554305999,-0.31,0.2715529414313165,-1.025,2.717497194110787,2.862,1.5153181184160642,0.4626666666666669,7.674550822903796,0.5259999999999999,1.7426290483060356,0.4376666666666666,0.2901315793451884,-4.417666666666666,8.434986919570967,-0.7840000000000001,1.528331443110427,-0.9003333333333335,7.680182376306784,0.0673153866666666,0.0007264038569097,0.0126610066666666,3.436426244419268e-05,0.0106565133333333,6.040797408731016e-06,4742.999666666667,7.211432058428398,888.752,0.0,1481.254,0.0,7113.006,7.211741537243379,34.89633333333333,0.092121296850041,2.9810000000000003,0.0,4.968,0.0,42.845333333333336,0.0921212968500437,26.80133333333333,0.0130511813003002,31.553,0.0078102496759078,41.714,0.0,100.06833333333331,0.0206478408879297,-0.3768788666666666,0.0021762812509722,-0.2957250666666666,0.0011478632859941,0.0811537666666666,0.0033233214324427,-0.3363019666666666,0.0005157266750259,5884.560756666667,2.6241417100429376,120.194388,0.0278614498725403,-1027.2804686818358,0.0013135739625699,-1023.8841015295444,0.0,-3.396367152291494,0.0013135739625323,-1.7220353007441276,0.7291997152673044,-0.2985696114729003,0.2429933286197065,-0.9655181875179584,2.4223056993942285,2.66116617417098,1.34751508877919,0.0655806795256812,0.0014499555308827,0.0124546569712318,7.460108548675054e-05,0.010466376167873,6.024414956569399e-05,-73.59285561789066,0.0014345954026311,825.7421375681134,0.1929388921467642,-3045.7397544212204,0.2894706360493065,1266.318860070263,0.096529421585276,-0.3081665556028137,0.0017503759504518,-0.0057451828641606,0.0008521871750013,0.3024213727386531,0.0012954568543336,8.229308942140586,2.2083076062733333,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)",[H]Oc1nc2c([H])c([H])c(Cl)c([H])c2nc1O[H]
275976,[H]Oc1nc2c([H])c([H])c([H])c(Cl)c2c(O[H])c1N=O,223.9988697,0.0,20.0,0.0,15.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-44.34312102026467,3.529604587157486e-06,-39.10407547061199,0.0,-5.239045549652677,3.529604589807749e-06,-44.20497476177,1.2288311402396346e-05,-44.25682715321933,7.660683687771947e-05,-6.494666666666666,0.0120968315410825,-0.7496666666666667,0.0205020324195756,0.5193333333333333,0.0859437800735651,6.559666666666668,0.0066583281184789,-4.803333333333334,0.0325166623953524,3.806333333333333,0.0534540300944028,-1.5093333333333334,0.1147707860621915,-0.1423333333333334,0.3599615720230887,1.6626666666666667,0.2656808862777549,6.312666666666668,0.084630569733007,0.0315929166666666,3.944823612448227e-06,0.0143930666666666,6.942862041935278e-07,0.0098892086666666,1.7133272697123254e-06,5934.120666666667,15.687495731738862,888.752,0.0,1481.254,0.0,8304.126666666667,15.687495731739936,40.98833333333334,0.0045092497528221,2.9810000000000003,0.0,4.968,0.0,48.937666666666665,0.0045092497528215,34.77,0.1864376571403979,32.251666666666665,0.0005773502691882,42.111,0.0,109.13266666666668,0.1870142597058643,-0.3615430999999999,7.961903038850883e-05,-0.3430075333333333,5.163655036244025e-05,0.0185355333333333,0.0001216254222328,-0.3522753333333333,2.8407804092048453e-05,7361.194028333334,0.010541896525019,133.96399,0.0001288293444851,-1140.4029124046524,0.0001963509780674,-1136.6588804850105,0.0,-3.744031919641885,0.0001963509780677,-5.607347172470665,0.0015550738250976,-0.7743668910697368,0.018153909395326,0.4931753480425127,0.086216372440646,5.682461027319154,0.0057212613218863,0.0293011918414191,4.163657487820614e-06,0.0143991509517783,7.807055390287656e-07,0.0096556465781106,1.6937806131175405e-06,-83.34098382089495,0.0001915777272448,1059.641271280423,0.0272500331647287,-3665.2249000276574,0.0536004706234099,1548.5327725049658,0.026691005486929,-0.315401312727867,0.0001230700403311,-0.0575981962000737,6.613029755180818e-05,0.2578031165277932,0.0001770032788404,7.015183725084394,0.5043778117466657,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H5ClN2O3/c10-4-2-1-3-5-6(4)8(13)7(12-15)9(14)11-5/h1-3H,(H2,11,13,14)",[H]Oc1nc2c([H])c([H])c([H])c(Cl)c2c(O[H])c1N=O
276037,[H]Oc1nc2c([H])c([H])c([H])c([H])c2c(O[H])c1N=O,190.037842052,0.0,20.0,0.0,14.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.292943972772,0.0085497144596118,-35.015033099586994,0.0,-5.277910873185005,0.0085497144596104,-40.146043126459,0.0088422415623593,-40.19496029263767,0.0081620650676339,4.943333333333333,1.8390493014961111,-1.1706666666666667,1.80925518745514,1.3766666666666667,0.8264389471299944,5.465,2.0235486156749483,-8.660666666666666,10.496536587528922,-6.575,5.051666952600893,3.3206666666666678,8.807468213586317,0.4416666666666666,1.0765715644272484,0.0546666666666665,4.326900661366439,5.340333333333334,1.7549020865374036,0.0463244766666666,0.0031001832472506,0.0188768033333333,0.000686566308548,0.0133990566666666,0.0001157889495303,5216.772333333333,184.07208572277676,888.752,0.0,1481.254,0.0,7586.778666666666,184.07215737675656,37.613,0.7174148033041946,2.9810000000000003,0.0,4.968,0.0,45.562000000000005,0.7174148033041964,30.038333333333338,1.4250334498998036,31.301666666666662,0.0245017006212495,41.615,0.0,102.955,1.4318278527811876,-0.3613020333333334,0.0148592020628072,-0.3361721333333333,0.0111255127887811,0.0251299333333333,0.0069077632532776,-0.3487370999999999,0.0126632210108644,6031.004346666666,8.064512334532754,121.597988,0.1076479292648041,-680.9520845726705,0.0143515610303007,-677.1727236906772,0.0,-3.779360881993095,0.0143515610302761,4.363935070386947,1.8002087543539922,-1.4394655007056307,1.5148789594868206,1.469774473916872,0.6161889275452608,5.000232313581418,1.8237748426220264,0.0462761628629156,0.0030860740686185,0.0175827874198646,0.0007725121495513,0.0127284883348924,0.0002391936727939,-62.86608130775454,0.0022797914539629,846.8054003113149,1.6486826788967752,-2606.438888501016,3.0337213404806804,1141.5579893289123,1.376244783276057,-0.3045957772235825,0.0188260763433144,-0.0506287086017951,0.0140637007417782,0.2539670686217872,0.0060418923430409,6.9107994910949015,0.6838206679066667,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][N][=O],"InChI=1S/C9H6N2O3/c12-8-5-3-1-2-4-6(5)10-9(13)7(8)11-14/h1-4H,(H2,10,12,13)",[H]Oc1nc2c([H])c([H])c([H])c([H])c2c(O[H])c1N=O
276038,[H]Oc1nc2c([H])c([H])c([H])c([H])c2c(O[H])c1O[H],177.042593084,0.0,20.0,0.0,13.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-37.97447284684434,0.0010865882457499,-32.802691702244,0.0,-5.171781144600336,0.0010865882457486,-37.82040585637,0.0010400316682412,-37.867435898269,0.0010740314382992,2.8553333333333337,0.4696810974835301,-2.0006666666666666,1.828468302523545,-0.2466666666666666,0.0531162247654455,3.7593333333333327,0.8345611621285365,-3.2696666666666663,4.712804296099439,-2.5943333333333336,7.965192673961712,5.138333333333333,4.678560070506024,-0.2833333333333334,0.588692053057737,0.3296666666666666,0.6810347519277804,-1.8686666666666667,0.0502924779001126,0.0496528866666666,0.000474413082907,0.0231618933333333,0.0001077997478352,0.0157938,2.5645077500395074e-06,4846.1123333333335,3.4791965068581634,888.752,0.0,1481.254,0.0,7216.118333333333,3.4791965068581634,36.69866666666667,0.0254230866208935,2.9810000000000003,0.0,4.968,0.0,44.64766666666666,0.0254230866208939,26.715000000000003,0.0669103878332783,30.86433333333333,0.0046188021535175,41.404,0.0,98.983,0.0720902212508727,-0.3764681333333333,0.002098600286699,-0.2666745333333333,0.0001712161596734,0.1097936333333333,0.0022674581833703,-0.3215712999999999,0.0009651105843373,5544.101073333334,2.5225963239210056,116.95853866666666,0.0292306758275134,-626.943078772148,0.0010793965742543,-623.1527997877408,0.0,-3.790278984407186,0.0010793965743607,2.5257375076440804,0.4467311938176707,-2.07204616503036,1.6359141731903868,-0.216093606779994,0.0555193762126121,3.4903435838691563,0.8271949070005317,0.0492143503672329,0.0002842936851164,0.0222077801221373,2.8332446896190876e-05,0.0153519242294455,4.08086444589107e-05,-58.32845262745074,0.0004458036490835,764.5893829559873,0.2229808762402572,-2370.285890287587,0.3473974180469422,1037.0921688785177,0.1251969287690838,-0.2914801008903949,0.0033602850336047,0.0183224599576191,0.0003288227992915,0.3098025608480141,0.0036865995097058,8.430161404259653,2.987638474086666,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][Ring1][O][H][=C][Ring1][S][O][H],"InChI=1S/C9H7NO3/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12/h1-4,12H,(H2,10,11,13)",[H]Oc1nc2c([H])c([H])c([H])c([H])c2c(O[H])c1O[H]
276235,[H]Oc1nc2c([H])c([H])c([H])c([H])c2n2nnnc12,187.04940978,0.0,19.0,0.0,14.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.34276547906367,4.289136736715026e-07,-33.110512547370995,0.0,-5.232252931692671,4.2891367487016905e-07,-38.203514364876,1.1384917259678272e-06,-38.24925278632033,2.3987299950418736e-06,3.264,0.0065574385243022,-0.7463333333333333,0.0158219257150743,0.3803333333333333,0.0745944591329231,3.370000000000001,0.001,5.141,0.0552449092677322,9.919333333333332,0.1291368782855368,-10.642666666666669,0.302159450180419,-1.9166666666666667,0.3865130441955788,3.857,0.7761932749000084,5.502,0.3578030184333273,0.0447828166666666,2.327065390828233e-06,0.0222101866666666,4.7648014998899953e-07,0.0148468533333333,1.4468356276090518e-07,4261.536,1.0516477547163705,888.752,0.0,1481.254,0.0,6631.542333333334,1.051407310861532,32.897333333333336,0.0049328828623142,2.9810000000000003,0.0,4.968,0.0,40.84633333333333,0.0049328828623117,23.627,0.0069282032302752,31.070000000000004,0.0,41.567,0.0,96.265,0.0069282032302737,-0.4017599666666667,1.0075878787137853e-05,-0.3029003,1.5203946855990849e-05,0.0988596666666666,5.594938188497915e-06,-0.3523301333333333,1.256755080886958e-05,5960.928239666667,0.0065573314945798,121.17378666666666,8.696167737622794e-05,-656.0945573349604,6.313924123854708e-06,-652.4860224911743,0.0,-3.608534843786212,6.313924138104375e-06,3.082253959241434,0.0060459034354424,-0.9013050940597253,0.0155924430508609,0.3944056533865228,0.0790490601521099,3.236131607533128,0.0010005589867243,0.0447925571283137,2.497884714302616e-06,0.0206578481022639,4.807427578876457e-07,0.0141377009781281,4.5576885765662514e-08,-61.320012751229406,0.0001279402145792,844.056945112104,0.0022034683338141,-2563.2593907039886,0.0042941834652781,1124.4380642862016,0.0022126372731926,-0.3273804119027404,6.340362375281398e-06,-0.0187803953985937,1.494060864852255e-05,0.3086000165041465,9.527760964239464e-06,8.397438489100933,2.6901099335333325,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][N][=N][N][=C][Ring1][P][Ring1][Branch1],"InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)",[H]Oc1nc2c([H])c([H])c([H])c([H])c2n2nnnc12
276246,[H]Oc1nc2c([H])c([H])c([H])c([H])c2nc1C(F)(F)F,214.03539744,0.0,20.0,0.0,15.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-45.94106470379567,0.0045718540629168,-40.944356327613,0.0,-4.9967083761826645,0.0045718540629199,-45.801669603404,0.0043911210652865,-45.85279172200901,0.0043153217177983,4.694,1.2722134254911792,0.9946666666666668,1.3282154694677115,0.2593333333333333,0.3406028968363794,4.907333333333333,1.4171084409223356,-4.556666666666667,8.066283675481127,-7.074666666666666,0.6270505030165694,3.4466666666666668,7.430137571629029,-1.699,0.6935351469103782,0.1306666666666667,1.68286848367106,1.11,0.6549290037859066,0.0460880166666666,0.0001143041225561,0.0133553633333333,5.535425307358017e-06,0.01094523,5.3950254865008094e-06,5740.380666666667,40.73296338757304,888.752,0.0,1481.254,0.0,8110.387,40.73354043046083,40.31133333333333,0.2301007025920015,2.9810000000000003,0.0,4.968,0.0,48.260333333333335,0.230100702592003,33.776666666666664,0.1571188509801829,31.850000000000005,0.0026457513110648,41.969,0.0,107.59566666666666,0.1597007618433114,-0.3895864666666666,0.0023931018560298,-0.3219326,0.0008179064922104,0.0676538666666666,0.0032106825914956,-0.3557595,0.0007879446236887,5932.509702333334,3.878983682240358,118.63810133333334,0.0380015451308636,-829.3662395395285,0.0037493504538987,-825.5602860003373,0.0,-3.805953539190909,0.0037493504538414,3.159626263916883,1.1770696285200632,0.7053114469406755,1.1907691419028652,0.1736272442110789,0.3040249816737692,3.3752143023110435,1.2545999547718407,0.046054928274103,7.276413371026385e-05,0.0118125841884513,0.0001101431616947,0.0098853227569831,7.155143431387938e-05,-72.89039300579458,0.0030776025902509,997.6744029771002,0.0417282965290374,-3118.100862585663,0.3454037656798635,1363.9612588054997,0.344584796310467,-0.3287945546301672,0.0009338258001934,-0.0260462302306911,0.0008776579301898,0.302748324399476,0.0018106548893496,8.238205754563902,1.8409564274133337,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)",[H]Oc1nc2c([H])c([H])c([H])c([H])c2nc1C(F)(F)F
276259,[H]Oc1nc2c([H])c([H])c([H])c([H])c2nc1O[H],162.042927432,0.0,18.0,0.0,12.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.17875280723134,1.4723902641721064e-06,-29.454129777846003,0.0,-4.724623029385341,1.4723902649232864e-06,-34.041388249329664,4.5270608112582464e-06,-34.08549000982267,4.968256335101831e-06,0.2363333333333332,0.0518105523357291,2.750666666666667,0.0558957362715022,0.7066666666666667,0.2267715443642198,2.857333333333333,0.0005773502691895,8.215333333333334,0.3761440326966958,8.877,0.0898220462915425,-5.981333333333333,0.215650952544461,3.818666666666666,0.8109231365137717,0.576,0.1442532495301232,-2.234,0.1663249830903343,0.07680379,1.780421298457601e-06,0.02415229,7.989993742197731e-07,0.0183742633333333,5.4500764520788e-07,3936.829,0.6611535373876897,888.752,0.0,1481.254,0.0,6306.835666666667,0.6616905117450959,31.02433333333333,0.0005773502691877,2.9810000000000003,0.0,4.968,0.0,38.97366666666667,0.0005773502691857,21.441000000000003,0.0065574385242993,30.239,0.0,41.14,0.0,92.82,0.0065574385242905,-0.3656170333333333,1.2434360994175648e-05,-0.2857594333333333,2.737194427392875e-05,0.0798575999999999,1.5799050604438584e-05,-0.3256881999999999,1.971978701716473e-05,4705.712178666668,0.0217619863603964,107.85892333333334,0.0002762396302732,-567.8275445851231,4.023109556163434e-06,-564.3979447352109,0.0,-3.429599849912241,4.023109448653932e-06,0.4115871918246439,0.0461813935016034,2.4511899986255274,0.0490473503362065,0.6599416267111263,0.2031678569099646,2.5775575221099363,0.0006609364005825,0.0765010313128391,1.6507212612265966e-06,0.0233008293777736,6.744567512920985e-07,0.017860823953142,5.054631591651024e-07,-53.1138180976551,0.0001041539377821,658.9377874939418,0.0079324674596403,-2078.2538080490444,0.0158754875819201,904.610686540842,0.0080310981157486,-0.3091480740977591,1.773840785996276e-05,0.0022467850828284,2.437322263759172e-05,0.3113948591805876,1.0571663006394333e-05,8.473490071106642,2.1730370966399994,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][H],"InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)",[H]Oc1nc2c([H])c([H])c([H])c([H])c2nc1O[H]
276291,[H]Oc1nc2c([H])c([H])c([H])nc2c2c([H])c([H])sc12,202.020083812,0.0,20.0,0.0,14.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.64156491036366,0.0046373939443433,-32.419572440602,0.0,-5.221992469761671,0.0046373939443455,-37.493783462544,0.0044814263737095,-37.541388487978,0.0043823612808262,0.4326666666666667,0.8899867040205338,-1.1483333333333334,1.4586775974605677,-0.2686666666666666,0.3358129439633519,1.7713333333333334,0.8325390881714402,7.468,7.930197286322706,-5.546666666666667,0.7524794570839349,-5.156666666666666,8.052885528388774,-1.688,0.672142841961439,-0.3303333333333333,1.5703930505874424,-2.311333333333333,0.1226961015408941,0.04136193,8.100853535276156e-05,0.0176952766666666,2.503968317158555e-05,0.01239324,4.988466698295598e-06,4798.019,38.456730373238784,888.752,0.0,1481.254,0.0,7168.025000000001,38.456730373238784,36.496,0.2000524931111836,2.9810000000000003,0.0,4.968,0.0,44.445,0.2000524931111856,26.840666666666664,0.2084234471774537,31.554,0.0,41.798,0.0,100.19366666666669,0.208423447177447,-0.3630840999999999,0.0003007718238133,-0.2893676666666667,0.002357292307571,0.0737164,0.0026580920206042,-0.3262258666666666,0.0010282897273304,7638.686659333333,5.347374106549637,140.442057,0.0323858860616791,-966.8747408698364,0.0061125254014288,-962.9893928419324,0.0,-3.88534802790385,0.0061125254013471,0.735869122155096,0.8937598518433736,-1.003814058329461,1.2094739424952192,-0.2538423967821422,0.2885699552176745,1.6023068283774198,0.9561374051708804,0.0409709767403057,6.57727170473792e-05,0.0167302572380594,0.0001086165771265,0.0118792815106611,4.9328573113113146e-05,-73.35502425240004,0.0015560319092157,923.9373473416348,0.0455167670602459,-3155.211262439864,0.1018174921697047,1337.7649492758956,0.1425978226533887,-0.3037831474065666,0.0012246096392092,-0.0039063098557218,0.0016308987360862,0.2998768375508447,0.0004064906551455,8.160068577331058,2.00592644696,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][=Branch2][C][C][Branch1][C][H][=C][Branch1][C][H][S][C][Ring2][Ring1][C][=Ring1][#Branch1],"InChI=1S/C10H6N2OS/c13-10-9-6(3-5-14-9)8-7(12-10)2-1-4-11-8/h1-5H,(H,12,13)",[H]Oc1nc2c([H])c([H])c([H])nc2c2c([H])c([H])sc12
276309,[H]Oc1nc2c([H])c([H])nn2c(O[H])c1[H],151.0381764,0.0,16.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.30262838512467,0.0060213098230554,-28.079878432459,0.0,-4.22274995266567,0.0060213098230543,-32.183066101444005,0.0058229634073132,-32.22537129552333,0.0056911111720442,-4.124,1.099859536486364,-1.4189999999999998,1.3177302455358608,-0.8023333333333333,0.2748714851222901,4.514333333333333,1.397188009300586,9.855666666666666,8.274585024841628,10.428333333333333,1.1698073915535547,-9.133,8.50469734911243,2.661,1.45560949433562,1.1333333333333333,0.5892506540796822,-0.7226666666666667,0.2675562246207951,0.0648131366666666,0.0001622823839279,0.0378851633333333,0.0001355942522134,0.02390929,3.179335307890426e-05,3456.935,47.55876626869117,888.752,0.0,1481.254,0.0,5826.941,47.55876626869163,27.551666666666662,0.2188180370383877,2.9810000000000003,0.0,4.968,0.0,35.50066666666667,0.2188180370383867,18.409666666666663,0.2751114925504454,29.698666666666668,0.0023094010767569,40.93,0.0,89.03866666666666,0.2777072799429873,-0.3786987333333333,0.0001070135661182,-0.2602472999999999,0.0006364789313087,0.1184514333333333,0.0007431380580574,-0.3194729999999999,0.000264923630505,3723.9973803333337,1.25165742754263,94.87018266666666,0.0256979205643857,-545.7453713882014,0.0061255525565805,-542.821669630224,0.0,-2.9237017579773315,0.0061255525565724,-3.860901957588705,1.0382773445572813,-1.4581285502399617,1.1284794998136554,-0.7632154411072821,0.2514577093216347,4.248127288239138,1.3295260534105855,0.0647651700879066,0.0002289316945471,0.0379017102161575,0.0001367944825893,0.023909298320651,2.3064127517279452e-05,-50.24154143522754,0.002361001229579,598.1024643081496,0.2503099982408359,-1927.980050249138,0.5317809399019024,834.3809168965322,0.277616328458821,-0.2884515837615559,0.0010813158703919,0.0375838928497238,0.0005659538933795,0.3260354766112798,0.0016472686811151,8.87188176826018,3.2232293330066657,[H][O][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=N][N][Ring1][#Branch1][C][Branch1][Ring1][O][H][=C][Ring1][=N][H],"InChI=1S/C6H5N3O2/c10-5-3-6(11)9-4(8-5)1-2-7-9/h1-3,11H,(H,8,10)",[H]Oc1nc2c([H])c([H])nn2c(O[H])c1[H]
276507,[H]Oc1nc2c([H])c3c(c([H])c2nc1O[H])OC([H])([H])O3,206.032756672,0.0,21.0,0.0,15.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-44.473760813033,2.4374200947643155e-06,-38.78264004996299,0.0,-5.691120763070006,2.4374200959384823e-06,-44.31967436247834,5.787473558580858e-06,-44.369096666205,3.508626524134924e-06,0.6073333333333334,0.005507570547286,-2.688,0.0250599281722832,-0.5586666666666668,0.1247089945967544,2.8143333333333334,0.0011547005383791,16.826,0.0121655250605953,-4.257666666666666,0.0800020833062076,-14.55,0.0925796953980733,-0.468,0.2825438019139687,-2.298666666666666,0.2740243298200605,-2.276,0.1047329938462565,0.0640160066666666,4.071195565595186e-06,0.0116590933333333,1.6921386862028e-07,0.0098817076666666,4.9662192147460125e-08,5349.719,2.371701288105481,888.752,0.0,1481.254,0.0,7719.725333333333,2.372084385796125,39.472,0.0087177978870797,2.9810000000000003,0.0,4.968,0.0,47.421,0.0087177978870797,30.40233333333333,0.0184481254693626,31.76,0.0,41.855,0.0,104.018,0.019000000000006,-0.3691241666666666,2.002406885060196e-05,-0.28555,2.636493883930921e-05,0.0835741666666666,7.409678355605847e-06,-0.3273370666666667,2.3143321570888687e-05,6472.3546246666665,0.0179037438081999,124.06915433333332,0.0002245113211667,-756.1608026670361,1.1307819213210996e-05,-752.1494031421822,0.0,-4.011399524853914,1.1307819213353871e-05,0.2582767722945592,0.0040568710463507,-2.4454845944355124,0.0223849262087822,-0.520071256372249,0.1072640920364724,2.5150727265168533,0.0008693161008443,0.0614904754492642,0.0001031964121983,0.0115356902898802,2.1364160586382554e-06,0.0098551321418704,3.1874940456172094e-07,-69.01634909871017,0.0001638700527448,958.8450401089124,0.002418825082089,-2933.7323381812475,0.0046980050573337,1287.7532893915277,0.0023174250241927,-0.2822495697994573,2.3875473986256583e-05,0.0072913039386062,2.144112329857548e-05,0.2895408737380637,1.5119958802660694e-05,7.8788125316359485,2.274170078833333,[H][O][C][=N][C][=C][Branch1][C][H][C][=C][Branch1][=C][C][Branch1][C][H][=C][Ring1][Branch2][N][=C][Ring1][N][O][H][O][C][Branch1][C][H][Branch1][C][H][O][Ring1][=C],"InChI=1S/C9H6N2O4/c12-8-9(13)11-5-2-7-6(14-3-15-7)1-4(5)10-8/h1-2H,3H2,(H,10,12)(H,11,13)",[H]Oc1nc2c([H])c3c(c([H])c2nc1O[H])OC([H])([H])O3
276522,[H]Oc1nc2c([N+](=O)[O-])c([H])nn2c(O[H])c1[H],196.023254608,0.0,18.0,0.0,14.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.773889743110665,0.0049091973506893,-37.827433730554,0.0,-4.946456012556669,0.0049091973506882,-42.648976593601,0.0048836527234462,-42.697851845240336,0.0047879630342005,-6.752,1.607354347989266,-1.92,0.4416027626725177,-0.0559999999999999,0.0376430604494373,7.052666666666667,1.4482853079878055,-16.36766666666667,8.155278801692393,-6.157666666666667,2.191021983763133,5.968666666666667,6.861398496905228,-0.0703333333333333,0.0318799832705936,0.247,0.2024129442501145,10.399,1.2938732549983407,0.0393561833333333,3.854429313573035e-05,0.01956014,3.899560103396223e-05,0.0130663066666666,1.3240741419320553e-05,5045.942333333333,33.05829088645288,888.752,0.0,1481.254,0.0,7415.948333333333,33.05829088645367,35.591,0.1723745920952362,2.9810000000000003,0.0,4.968,0.0,43.54,0.1723745920952352,29.708,0.1992260023189725,31.451666666666668,0.002081665999467,41.707,0.0,102.86633333333332,0.2015349432067149,-0.4220520333333333,0.0046203143716995,-0.3082478666666666,0.0019086558996669,0.1138042333333333,0.002711664553984,-0.3651499333333333,0.0032644637068489,5133.4839913333335,1.1596405434556505,109.22958466666668,0.0215134444088693,-750.0367623431935,0.0064581518740998,-746.7949524361703,0.0,-3.241809907022988,0.0064581518741403,-5.729082503933576,1.5772269293820242,-1.605495035301147,0.3392166413444741,-0.0481818205813138,0.0376831254825677,5.978742568383299,1.4455351554406028,0.0392478650085199,0.0001100460797942,0.0191013069072331,0.0001646056176617,0.0128481363419631,6.297705994535463e-05,-66.94553597321503,0.0012483335697652,891.0407585589472,0.7641512308189063,-2790.677871768455,1.3083152373990623,1216.554706589823,0.5389858376814832,-0.3258231246640752,0.0036737490817155,-0.0057908035534273,0.0020949254709788,0.3200323211106478,0.0015788245528718,8.70852750267028,3.0967725149266667,[H][O][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][H][=N][N][Ring1][=Branch2][C][Branch1][Ring1][O][H][=C][Ring1][#C][H],"InChI=1S/C6H4N4O4/c11-4-1-5(12)9-6(8-4)3(2-7-9)10(13)14/h1-2,12H,(H,8,11)",[H]Oc1nc2c([N+](=O)[O-])c([H])nn2c(O[H])c1[H]
276843,[H]Oc1nc2nc(C([H])([H])[H])c(I)c([H])c2nc1O[H],302.9504744320002,0.0,20.0,0.0,14.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.93238215198867,0.0020704822920793,-35.83958420251499,0.0,-5.092797949473675,0.0020704822920815,-40.786527442109,0.0020039472962574,-40.83928907168266,0.0020178976717522,2.642333333333333,0.4437074862263804,2.574666666666667,1.6772216112766178,0.1336666666666666,0.2494179891935089,3.800666666666667,1.362836135906784,0.1013333333333331,4.872556857886148,-2.8266666666666667,8.641490284281602,-5.075666666666667,4.535827634879144,0.488,0.4713607959938968,-0.5343333333333334,1.2066376147515598,4.974333333333333,0.3451613149432204,0.0456151099999999,0.000323379467499,0.0065230933333333,1.1193518675257176e-05,0.0057130166666666,3.513590945589945e-06,5929.6613333333335,3.869249841162322,888.752,0.0,1481.254,0.0,8299.667333333333,3.8692498411611047,40.431666666666665,0.0793998320737064,2.9810000000000003,0.0,4.968,0.0,48.38033333333333,0.079977080050059,34.824666666666666,0.0290229794013852,33.218,0.0051961524227068,43.00300000000001,0.0,111.046,0.0335111921602323,-0.3727413666666666,0.000788136437004,-0.3088561333333333,0.0011117960349512,0.0638852333333333,0.0018993762721834,-0.3407987666666667,0.0001634645629283,8369.05662,3.38715930024961,145.46917066666666,0.0309581424561102,-920.3050917418176,0.0010984719679399,-916.6767902913332,0.0,-3.6283014504844,0.0010984719679409,1.1379898403783533,0.3545890105263319,0.8281895737568975,1.5283878125344776,0.0892663511712261,0.0857984120799867,1.8482914097366057,0.5728205032550165,0.0395168854876675,0.0004570492366377,0.0052952343991535,5.821908701626697e-05,0.004673586973723,5.176605036957942e-05,-73.44703916364632,0.0013344219456303,1014.9878893110564,0.1676219584714898,-3380.960113351304,0.245905751024907,1519.1256446263835,0.0781749888686751,-0.3094617643555604,0.0014230245228015,-0.0138236302844019,0.0007656231127197,0.2956381340711583,0.000658320467236,8.04472752146392,1.7384066383266668,[H][O][C][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][I][C][Branch1][C][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H6IN3O2/c1-3-4(9)2-5-6(10-3)12-8(14)7(13)11-5/h2H,1H3,(H,11,13)(H,10,12,14)",[H]Oc1nc2nc(C([H])([H])[H])c(I)c([H])c2nc1O[H]
276845,[H]Oc1nc2nc(C([H])([H])[H])c([H])c([H])c2nc1O[H],177.05382646400002,0.0,20.0,0.0,13.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.62516741175634,0.0019188078459679,-32.453436703060994,0.0,-5.171730708695338,0.0019188078459658,-37.470693158222666,0.0018718880475638,-37.51888085063167,0.0017897584443559,0.8146666666666667,0.3184969910899212,-0.8530000000000001,1.738125139338362,0.3143333333333333,0.4024230775357365,1.8676666666666664,0.5392488602985946,3.2273333333333336,4.988024893014602,-5.469666666666666,8.876188671571448,-1.233666666666667,4.384109981892943,0.8613333333333334,1.0660723865354236,-0.5353333333333333,0.8169726637613606,-1.9943333333333333,0.604232019453896,0.06871903,0.0007731907451593,0.0180312533333333,6.207647648935553e-05,0.01432113,5.976587655175236e-06,5014.860333333333,20.789991831007164,888.752,0.0,1481.254,0.0,7384.866333333332,20.789991831007164,36.120666666666665,0.0874090002993573,2.9810000000000003,0.0,4.968,0.0,44.06966666666667,0.087409000299359,29.128,0.1815957047950178,30.887666666666664,0.0075055534994637,41.404,0.0,101.41966666666669,0.1741531892712093,-0.3563135666666666,0.0005597705988468,-0.2924815333333333,0.0011206063775177,0.0638319999999999,0.0016800892952459,-0.3243975666666666,0.0002807896781104,5486.503949333334,3.2794229447669747,114.92092766666669,0.0359960622476119,-623.1280253852647,0.0010294091925164,-619.422854136806,0.0,-3.7051712484587065,0.0010294091925156,0.3365611071202662,0.2859999545479412,-1.0065403298879123,1.5318288484345364,0.3340581344270646,0.3794487366122648,1.6118018826069227,0.7296618757974018,0.0685485217675336,0.0007844079310801,0.0167421540347976,9.767841109548388e-06,0.0135001398028017,3.713379113024672e-05,-58.16759541872956,0.0011191710107525,758.7551843716838,0.2280295720679666,-2352.0791907782973,0.3556607394651777,1028.3731909638416,0.1277030138152138,-0.307343806531591,0.0014292833733389,-0.0040126169317809,0.0007538123000048,0.30333118959981,0.0006755253540671,8.25406633267627,1.736958084799998,[H][O][C][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H7N3O2/c1-4-2-3-5-6(9-4)11-8(13)7(12)10-5/h2-3H,1H3,(H,10,12)(H,9,11,13)",[H]Oc1nc2nc(C([H])([H])[H])c([H])c([H])c2nc1O[H]
276846,[H]Oc1nc2nc(Cl)c(Br)c(C([H])([H])[H])c2nc1O[H],288.92536618000014,0.0,20.0,0.0,15.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-45.25665861547767,9.813566990595144e-07,-40.197335681384,0.0,-5.059322934093669,9.8135670134305e-07,-45.11871404237467,6.623676736924861e-06,-45.174224626799,4.825906447369572e-05,-3.453,0.0052915026221291,-2.752,0.0017320508075689,-0.0669999999999999,0.0652763356814703,4.417666666666666,0.0061101009266073,-15.718666666666666,0.0166232768530554,-5.23,0.0226053091109142,7.134666666666667,0.0032145502536642,-0.1613333333333333,0.3880004295530268,-0.0456666666666666,0.156286062505053,8.584333333333333,0.0135769412362777,0.0295199299999999,1.8134773226994417e-06,0.0078545173333333,1.8023410702002745e-07,0.0062109663333333,9.671780256701781e-08,6748.571666666667,9.532308289880724,888.752,0.0,1481.254,0.0,9118.578333333331,9.532000437123743,44.05033333333333,0.0115902257671442,2.9810000000000003,0.0,4.968,0.0,51.99933333333333,0.011590225767144,40.571666666666665,0.1151057484808395,33.383,0.0,42.877,0.0,116.832,0.1145294721894699,-0.3857385666666666,3.323467065179589e-05,-0.3152705333333332,3.651579566895041e-05,0.0704680333333333,3.689625093912543e-06,-0.3505045,3.4865025455320285e-05,8849.813937666668,0.0306639163565068,146.553965,0.0003056812065006,-3655.880179760512,9.077698336069116e-06,-3652.2636897332422,0.0,-3.6164900272683553,9.07769867714802e-06,-1.4672898799475709,0.0057515142067224,-3.2518499440329798,0.0036470073003314,-0.0700426160618175,0.0420014001478637,3.568411348905906,0.0056207868262385,0.0276535155059278,1.3065668415560509e-06,0.0065872125314483,1.5958818148559193e-07,0.0053252133263188,1.029597228287194e-07,-146.93833735845854,0.0002365752334109,1425.3792080971914,0.0081302631999226,-7899.450550368886,0.0147609954010483,2965.141175426588,0.007044071767197,-0.3137905890949149,3.713137967253967e-05,-0.0198468303813592,5.273529704987445e-05,0.2939437587135556,1.5604071704136032e-05,7.998621195858049,1.917533842246666,[H][O][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H5BrClN3O2/c1-2-3(9)5(10)12-6-4(2)11-7(14)8(15)13-6/h1H3,(H,11,14)(H,12,13,15)",[H]Oc1nc2nc(Cl)c(Br)c(C([H])([H])[H])c2nc1O[H]
276847,[H]Oc1nc2nc(Cl)c(Br)c([H])c2nc1O[H],274.9097161160001,0.0,17.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.077045739881335,0.0010183614731387,-37.617073782147,0.0,-4.459971957734337,0.0010183614731409,-41.968387907414666,0.0009932276160332,-42.020242511030666,0.0009765489902452,5.365333333333333,0.1346452128125368,-2.236,2.219736696097085,-0.0966666666666666,1.9709643155910597,6.2876666666666665,0.4742935096892363,-1.7646666666666668,1.3202773698482198,-2.933,7.341825113689376,1.973666666666667,1.595578369536681,6.238666666666667,6.337965630494799,6.9656666666666665,1.2381277532360435,-0.2086666666666667,2.915523337813185,0.0363577566666666,6.22141730904748e-06,0.0078517366666666,1.6777700477538565e-06,0.0064572523333332,1.3067326939413471e-06,5649.540666666667,6.640188350742189,888.752,0.0,1481.254,0.0,8019.547666666666,6.640188350742189,38.24433333333334,0.0316280466253188,2.9810000000000003,0.0,4.968,0.0,46.193333333333335,0.0316280466253174,33.27,0.0357910603363469,33.13766666666667,0.0005773502691913,42.73,0.0,109.137,0.0357910603363499,-0.3870585666666666,0.0003905311553939,-0.3235426333333333,1.264331180243211e-05,0.0635159666666666,0.0004031120729193,-0.3553005999999999,0.0001889173628865,7463.790421999999,0.5980623426180086,135.18973433333335,0.0071936872557387,-3616.5946319650016,0.0008597838600539,-3613.460604730624,0.0,-3.1340272343776028,0.0008597838601195,3.520834084119896,0.1919382112185921,-2.812964928226352,2.099405453263414,1.1342731828412405,1.7879734941935612,5.0432011614822265,1.3725180509779007,0.0363002402837921,0.0002809903522301,0.0060935119087486,1.4272667541657723e-05,0.0052176160541832,4.694827029169006e-06,-142.73904252670377,0.0004119654140641,1264.595943590816,0.0510148651275028,-7525.75251234731,0.1162779893502501,2787.3098516412447,0.0649315252022067,-0.318337619219438,0.000111548672339,-0.025512250908412,7.337985751692604e-05,0.2928253683110258,0.0001847862161575,7.968188227258649,1.7283583753533331,[H][O][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][=Branch2][N][=C][Ring1][=N][O][H],"InChI=1S/C7H3BrClN3O2/c8-2-1-3-5(11-4(2)9)12-7(14)6(13)10-3/h1H,(H,10,13)(H,11,12,14)",[H]Oc1nc2nc(Cl)c(Br)c([H])c2nc1O[H]
276848,[H]Oc1nc2nc(Cl)c(C(F)(F)F)c([H])c2nc1O[H],264.986588676,0.0,20.0,0.0,17.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-54.34690525204066,0.0033893008029122,-49.220050674992,0.0,-5.1268545770486575,0.0033893008029018,-54.22238632980933,0.0032873549724397,-54.278550694534005,0.0032728893897486,4.988333333333333,0.5089404025358311,2.7426666666666666,1.428981921975689,1.087,0.7833511345495071,5.865333333333333,1.3048131411559796,-7.306999999999999,5.933151186342718,2.514666666666667,7.839562253935696,3.067333333333333,3.877833071875752,3.2426666666666666,4.159592087372671,-1.1333333333333335,2.6918109765236737,4.239666666666667,2.056054555047929,0.03103949,0.0001466003468617,0.0079881006666666,1.756446681039128e-05,0.0065713529999999,5.341880661340471e-06,7084.757999999999,13.49634365300469,888.752,0.0,1481.254,0.0,9454.764333333333,13.496102264481124,47.23433333333333,0.127884062077075,2.9810000000000003,0.0,4.968,0.0,55.18333333333334,0.1278840620770801,42.33766666666667,0.0323934149686812,33.26,0.0017320508075699,42.61,0.0,118.20766666666668,0.0306648550189478,-0.3941442333333333,0.0015907076297464,-0.3301989999999999,0.0011310546715345,0.0639452,0.0027215850216372,-0.3621716666666666,0.0002305211993143,7515.155771000001,1.7140139652693331,131.59352733333333,0.0142413071848332,-1379.99494918066,0.0019944399333209,-1376.2449466451508,0.0,-3.75000253550896,0.0019944399332226,3.621148994756727,0.4793671038193156,2.8789910568889057,1.2942823168387685,1.2841744468395382,0.7276941542366381,4.842919128222111,1.3525236156721216,0.0304452309063242,0.0001000933669905,0.0075050512982675,4.670442996676624e-05,0.0062267512390975,3.636909139137342e-05,-100.3062446360071,0.0020392669933345,1344.3777315223826,0.0399103312810143,-4570.165254460665,0.0698219769562477,1946.1098067949868,0.0817335065453742,-0.3283325678444897,0.0020005411459025,-0.0306473283160646,0.0008784530414683,0.297685239528425,0.0011224626013115,8.100432126903785,1.74003841528,[H][O][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3ClF3N3O2/c9-4-2(8(10,11)12)1-3-5(14-4)15-7(17)6(16)13-3/h1H,(H,13,16)(H,14,15,17)",[H]Oc1nc2nc(Cl)c(C(F)(F)F)c([H])c2nc1O[H]
276849,[H]Oc1nc2nc(Cl)c(Cl)c(C([H])([H])[H])c2nc1O[H],244.97588176,0.0,20.0,0.0,15.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-45.726903293843,3.060772130510365e-06,-40.631521445111,0.0,-5.095381848732001,3.060772129378609e-06,-45.58864757255166,2.763547901777649e-06,-45.643217827911,5.265791226016102e-06,-1.556,0.0017320508075689,-3.425333333333333,0.0011547005383793,0.0779999999999999,0.0409511904588865,3.764,0.0019999999999998,-5.116666666666666,0.0087368949480538,-8.004,0.0080000000000002,0.761,0.007,0.175,0.0687895340876793,0.104,0.0529150262212918,4.356000000000001,0.0055677643628303,0.0325102933333333,8.831949577123801e-07,0.0101182366666666,1.5947831618599848e-07,0.0077276156666666,1.2289155104879458e-07,6620.105333333333,1.0142767538170467,888.752,0.0,1481.254,0.0,8990.111666666666,1.0141678033416648,43.69266666666667,0.0040414518843347,2.9810000000000003,0.0,4.968,0.0,51.64166666666667,0.0040414518843258,39.652,0.0095393920141667,32.818000000000005,0.0,42.383,0.0,114.853,0.0095393920141619,-0.3812210999999999,9.514199913797814e-06,-0.3102887,1.0553198567320622e-05,0.0709323999999999,5.896609195120658e-06,-0.3457549333333333,9.586622623913055e-06,8193.030150333332,0.0137638973525411,139.94157933333335,0.0001132092457891,-1542.0318930689891,6.651097081073409e-06,-1538.3951677254736,0.0,-3.636725343515915,6.651097227904148e-06,-1.4103798044429938,0.0025313594751545,-3.256207051497565,0.0010555566484983,0.0731904532435076,0.0403702020462979,3.5494367608088147,0.00197304234683,0.0295736909704988,7.835565832203514e-07,0.0094400993408578,1.1028527372372297e-07,0.0071653765680483,5.9420620439681255e-08,-99.12850584198992,1.2775687269500596e-05,1182.2192280574568,0.0083525369027536,-4466.478773496619,0.0163976177528492,1841.367381871344,0.0080630132181982,-0.3134382568695974,9.820290349414365e-06,-0.0193330777098598,1.1819134290356338e-05,0.2941051791597374,1.1244279913409782e-05,8.00301367218728,1.93016990936,[H][O][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H5Cl2N3O2/c1-2-3(9)5(10)12-6-4(2)11-7(14)8(15)13-6/h1H3,(H,11,14)(H,12,13,15)",[H]Oc1nc2nc(Cl)c(Cl)c(C([H])([H])[H])c2nc1O[H]
276850,[H]Oc1nc2nc(Cl)c(Cl)c(Cl)c2nc1O[H],264.921259344,0.0,17.0,0.0,15.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.58111968822367,0.0117295483665705,-42.140301916899006,0.0,-4.440817771324663,0.011729548366571,-46.48078639757667,0.0112575681499281,-46.535324613034,0.010829110914059,4.620666666666668,0.3453075923482327,-0.5516666666666666,1.5386387923529463,-0.2896666666666667,0.0228983259941274,4.829,0.3672437882388208,13.632,5.35222617235109,4.312333333333333,4.638329045392675,-17.749666666666666,5.741413182600024,-0.7673333333333333,1.04822580264623,1.3653333333333333,2.9268140243844214,4.117666666666667,0.3920208327797559,0.02451821,1.5370351329751245e-05,0.010024,1.3438775985929526e-05,0.007119786,4.003215832302733e-06,6508.6523333333325,143.27373464921402,888.752,0.0,1481.254,0.0,8878.658666666668,143.2740203467936,42.22266666666667,0.5383905026403497,2.9810000000000003,0.0,4.968,0.0,50.17166666666666,0.5383905026403544,38.976,0.898954392613993,33.18933333333334,0.0028867513459501,42.62,0.0,114.78533333333333,0.9018410798656984,-0.3894690999999999,0.0007760010244838,-0.3261635,0.0021997533975425,0.0633056666666666,0.0029751538352383,-0.3578162666666666,0.0007125472779635,8312.307192666667,3.3060956367025702,141.27514333333332,0.0222557211820431,-1962.179336427356,0.0111253303940642,-1959.078239517187,0.0,-3.101096910168735,0.0111253303940308,4.015335174260468,0.3741777653814272,-0.7196701994372203,1.393256275955595,-0.2365770121357786,0.0023334824148461,4.235634684745107,0.4642104934570671,0.0244882513296815,0.000127686253653,0.0085089017438838,6.614222673376194e-05,0.0063182880328852,2.4628704046140915e-05,-115.40495229021526,0.005190567347519,1299.4502640323558,0.6440994505840216,-5282.44904136475,1.4135699109298,2136.2337118866,0.7633968254859684,-0.325861438469573,0.00267875563075,-0.0326967017241897,0.0021919441899281,0.2931647367453832,0.0004870913071335,7.97742291747332,1.7226358179333323,[H][O][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][=C][Ring1][=N][O][H],"InChI=1S/C7H2Cl3N3O2/c8-1-2(9)4(10)12-5-3(1)11-6(14)7(15)13-5/h(H,11,14)(H,12,13,15)",[H]Oc1nc2nc(Cl)c(Cl)c(Cl)c2nc1O[H]
276851,[H]Oc1nc2nc(Cl)c(Cl)c([H])c2nc1O[H],230.960231696,0.0,17.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.542341841726,0.011661539412658,-38.051259545874,0.0,-4.491082295852006,0.0116615394126574,-42.43363158997867,0.011199928137572,-42.48450006881067,0.0107910790594963,3.9663333333333335,0.4387862045841155,-0.3166666666666666,1.4423332948154992,-0.2946666666666666,0.4871389261117749,4.1626666666666665,0.6394156186185423,8.299666666666667,5.222423798710072,9.295333333333334,4.429838183651106,-10.400333333333334,3.992314658607627,-1.401,0.3576772287971377,3.2196666666666665,3.53681471571997,2.1,1.2315384687454956,0.0434685966666666,1.2340714457977762e-05,0.01011592,1.3423408658011592e-05,0.0082089516666666,4.51610300295903e-06,5559.422,136.3587180527889,888.752,0.0,1481.254,0.0,7929.428333333333,136.35929540127867,38.11866666666666,0.5147080078387459,2.9810000000000003,0.0,4.968,0.0,46.06766666666667,0.5147080078387469,32.384,0.8582348163527276,32.47,0.0017320508075684,42.208,0.0,107.06166666666668,0.8602542259898148,-0.3822910999999999,0.0006595675932003,-0.3193271333333333,0.0022831631136065,0.0629639666666666,0.0029426735978244,-0.3508091333333333,0.0008118783796439,6855.904099333333,3.068713734064105,128.52553966666667,0.0230697690784624,-1502.7403958232062,0.0111243821538245,-1499.592082722853,0.0,-3.1483131003533344,0.0111243821536768,3.64386119465402,0.4536553329823545,-0.6232827371941557,1.2872361404051924,-0.1777430721996981,0.4704495696048115,3.837689200470233,0.7341749143754027,0.0411281908344897,0.0001868930649746,0.0087673408323348,6.161412537816095e-05,0.0073840289500756,4.662458009458462e-05,-94.92792282106682,0.0051005790764925,1044.4981458023162,0.5240098092792382,-4138.899913214244,1.1521172098542412,1686.5978920885734,0.6219458695598975,-0.3196566224309108,0.0026616872515454,-0.0261002230414196,0.0022081696037422,0.293556399389491,0.0004536197621597,7.9880806063471965,1.7133376825533326,[H][O][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][=Branch2][N][=C][Ring1][=N][O][H],"InChI=1S/C7H3Cl2N3O2/c8-2-1-3-5(11-4(2)9)12-7(14)6(13)10-3/h1H,(H,10,13)(H,11,12,14)",[H]Oc1nc2nc(Cl)c(Cl)c([H])c2nc1O[H]
276852,[H]Oc1nc2nc(Cl)c(I)c([H])c2nc1O[H],322.89585201600016,0.0,17.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.80578967109833,0.0010263703321465,-37.34836467430299,0.0,-4.457424996795342,0.0010263703321494,-41.697150266593006,0.0010067911377236,-41.74970981727467,0.0009915274399637,-5.167666666666666,0.5719810602925003,-2.809,2.8997020536599964,-0.4193333333333333,0.4150955713246448,6.370666666666666,0.4483127628490332,-6.521,3.2841895499498803,6.740666666666667,9.59095440158764,-2.3023333333333333,2.7147541939065745,-0.293,1.1014917158108817,-1.4076666666666666,1.1486798219405323,8.824,0.5721678075529949,0.0333368199999999,6.629962292500475e-06,0.0063774693333332,2.26856900558107e-06,0.0053533826666666,1.595567088320996e-06,5705.401333333334,5.908524547916434,888.752,0.0,1481.254,0.0,8075.407333333333,5.908524547917347,38.321,0.0294618397253124,2.9810000000000003,0.0,4.968,0.0,46.27,0.0294618397253124,33.806666666666665,0.0317700068198511,33.61666666666667,0.0005773502691893,43.198,0.0,110.621,0.0320780298646861,-0.3865013999999999,0.0003756019568639,-0.3227808666666666,3.547820927457056e-05,0.0637205333333333,0.0004095541152684,-0.3546411333333333,0.0001709798916052,8484.420907,0.8599978535830879,146.73901733333332,0.0093974369023367,-1340.472542824882,0.0008530651494079,-1337.3598620830471,0.0,-3.112680741835296,0.000853065149375,-2.630634356079572,0.4527515249951296,-3.599653441618281,2.7262519932928417,-0.4425630520412445,0.3540045160646082,4.880217853565572,1.4657318068396437,0.033256555395211,0.0002106112692083,0.0042513296650638,2.060998179255296e-05,0.0037704959401867,1.3585201365803302e-05,-89.73582718369119,0.0002329726364385,1121.209133077028,0.0430382543613072,-4175.212678257627,0.0912996871534211,1803.2762745509888,0.0486501395174093,-0.3150349280064778,0.0002463102435496,-0.024936825279926,0.0001003703644428,0.2900981027265517,0.0003454121014757,7.89397551253329,1.7339249207466667,[H][O][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][I][C][Branch1][C][H][=C][Ring1][=Branch2][N][=C][Ring1][=N][O][H],"InChI=1S/C7H3ClIN3O2/c8-4-2(9)1-3-5(11-4)12-7(14)6(13)10-3/h1H,(H,10,13)(H,11,12,14)",[H]Oc1nc2nc(Cl)c(I)c([H])c2nc1O[H]
276853,[H]Oc1nc2nc(Cl)c([H])c([H])c2nc1O[H],196.999204048,0.0,17.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.495589410354334,0.011574786097968,-33.962217174848995,0.0,-4.53337223550534,0.011574786097968,-38.37861802715267,0.0111096686787346,-38.42617620866533,0.0106801556908311,2.685,0.1948717526990507,-1.49,1.551128943705197,0.2109999999999999,0.4425415234754813,3.2416666666666667,1.0421177156796315,15.131333333333336,3.088097526525568,8.270333333333333,5.930874331271345,-16.154,2.381250091863516,-1.7346666666666666,0.4683762732390841,3.190333333333333,3.3858294897016497,1.022333333333333,0.707425143271946,0.0667469366666666,4.107321065284637e-05,0.01318234,1.9278389455553663e-05,0.0110123833333333,7.451310846645597e-06,4733.045666666666,139.63822534081916,888.752,0.0,1481.254,0.0,7103.051666666666,139.63822534081802,34.23666666666667,0.518172107830337,2.9810000000000003,0.0,4.968,0.0,42.18566666666667,0.5181721078303344,26.877333333333336,0.901243770205008,31.488666666666663,0.0028867513459498,41.729,0.0,100.09466666666668,0.9035531712817702,-0.3740751,0.000445518664031,-0.3118326666666666,0.0024243837656883,0.0622424333333333,0.0028698642691481,-0.3429539,0.0009894459105984,5552.866788333333,3.2541489691135763,115.919256,0.0283649389740166,-1043.29376709972,0.0110403534276477,-1040.105925928519,0.0,-3.187841171200944,0.0110403534277136,2.2541964061791604,0.2226790013132437,-1.6570522808678128,1.399561676043615,0.2545592178976273,0.4413510370094001,2.924535758020283,1.1008276897415017,0.0639028050377118,0.0008774433724006,0.012746314778185,8.836616532609133e-05,0.010633466593043,8.045674360730392e-05,-74.45086839708132,0.0051754644821035,834.6277263433494,0.5223946951212874,-3085.5043826303486,1.137069824837051,1282.041884862119,0.6086725864991873,-0.3181720964547075,0.003352443808451,-0.0190656897618965,0.0022492050541303,0.299106406692811,0.0011032667056572,8.139104075080759,1.6937037504066663,[H][O][C][=N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][N][=C][Ring1][=N][O][H],"InChI=1S/C7H4ClN3O2/c8-4-2-1-3-5(10-4)11-7(13)6(12)9-3/h1-2H,(H,9,12)(H,10,11,13)",[H]Oc1nc2nc(Cl)c([H])c([H])c2nc1O[H]
276861,[H]Oc1nc2nc(OC([H])([H])[H])c([H])c([H])c2nc1O[H],193.048741084,0.0,21.0,0.0,14.0,0.0,6.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.69260279463267,0.0057385338114559,-36.22104365343699,0.0,-5.471559141195674,0.0057385338114552,-41.53301810928533,0.0056908987599534,-41.58304556836567,0.0058520423955515,-1.5526666666666664,0.7380408751101347,-2.311666666666667,1.4520414365070071,-0.082,0.4795570873212071,2.8176666666666663,1.6200451639794902,2.4266666666666667,4.837330910050845,0.5693333333333334,5.678081747679697,-0.3083333333333334,4.288443229580325,0.828,0.7488037125976339,-0.0319999999999999,1.0857103665342798,-2.118333333333333,0.5804656177012841,0.06424098,0.0066736978219799,0.0136031333333333,0.0007948612172155,0.01122024,0.0003104268611122,5546.701,33.71667387213692,888.752,0.0,1481.254,0.0,7916.707333333335,33.71635001499046,39.312666666666665,0.0314695620136882,2.9810000000000003,0.0,4.968,0.0,47.26166666666666,0.0314695620136886,32.148,0.318381846216143,31.482,0.0225166604983965,41.661,0.0,105.29166666666669,0.340229824285493,-0.3597869333333333,0.0019457664154089,-0.291452,0.0007004613979371,0.0683348999999999,0.0026462513504956,-0.3256195,0.0006226723937994,6059.675645666667,7.101610874263897,120.02739666666666,0.0849897048608487,-698.2605209162612,0.0054527859012914,-694.3995335883106,0.0,-3.860987327950473,0.0054527859011846,-1.200096895307521,0.7552464634775264,-2.234654541544859,1.355516998534637,-0.0511008416902229,0.4587197118118145,2.558157842671063,1.567410975838842,0.0625877065322843,0.0053606453785229,0.0130110655327473,0.0009113853773414,0.0107787301416538,0.0004450730306385,-64.22580168472064,0.0043153279037713,862.9176801902084,2.857868102904861,-2663.2224365332,5.786159522362773,1166.2802047371144,2.926943422484663,-0.2958243675970657,0.0011683677136369,-0.0032873059151517,0.0014257377524308,0.292537061681914,0.0002574548652387,7.960343000251235,1.85948829786,[H][O][C][=N][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=N][N][=C][Ring1][P][O][H],"InChI=1S/C8H7N3O3/c1-14-5-3-2-4-6(10-5)11-8(13)7(12)9-4/h2-3H,1H3,(H,9,12)(H,10,11,13)",[H]Oc1nc2nc(OC([H])([H])[H])c([H])c([H])c2nc1O[H]
276864,[H]Oc1nc2nc(O[H])n3c(c-2n1)SC([H])([H])C3([H])[H],210.021146432,0.0,20.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.17337303657167,3.396268046592206e-06,-36.01893859944099,0.0,-5.154434437130675,3.3962680452528508e-06,-41.025764673734,5.918849703351166e-06,-41.07497843675534,1.6478800980524397e-05,7.595333333333333,0.0182300118851672,-0.2609999999999999,0.0867467578644873,0.9133333333333332,0.0882628649735172,7.655666666666666,0.0040414518843273,-5.037333333333334,0.5900629909876851,-9.850333333333332,0.92224418313879,1.9736666666666665,0.9124129182192312,-4.508333333333334,1.8448583504793348,-1.719666666666667,0.9296398944394186,3.0636666666666663,1.4633011765639137,0.0361847533333333,1.3550030750272196e-06,0.0172883466666666,2.3161246368298057e-06,0.0117939666666666,2.381792042419372e-06,5197.078333333334,2.9108992310508865,888.752,0.0,1481.254,0.0,7567.084666666667,2.911104658601763,37.528333333333336,0.0092915732431811,2.9810000000000003,0.0,4.968,0.0,45.47733333333333,0.0092915732431811,29.906,0.026457513110645,31.759666666666664,0.0005773502691908,41.914,0.0,103.579,0.0272213151776321,-0.3720972999999999,1.897472002424547e-05,-0.2778598333333333,4.951528383574247e-05,0.0942374999999999,3.116584669152465e-05,-0.3249785666666666,3.414122630090994e-05,6805.144650333333,0.0784576230871308,127.41848233333332,0.0014391498647896,-1037.2124108061714,5.298718185969138e-06,-1033.6166070860831,0.0,-3.595803720088346,5.298718382656515e-06,7.660283371153974,0.0059273094878777,0.081790514205634,0.0660430579462811,1.0315657153796078,0.0216428015807,7.730070623291581,0.0039657730485588,0.0359709200849305,1.5215008319093954e-06,0.0166230248870717,2.952542578906472e-06,0.0114621323827577,2.725171187591892e-06,-77.87159172600921,0.0001954287150984,997.4910830820668,0.0481787679040725,-3400.3874251220564,0.094061272381365,1443.5664857286113,0.0460696803780729,-0.2806377487726864,6.39019479638376e-05,0.0169051775936855,8.745788673542426e-05,0.297542926366372,7.461373458562249e-05,8.096559586525895,2.5643343075,[H][O][C][N][=C][N][=C][Branch1][Ring1][O][H][N][C][=Branch1][#Branch1][=C][Ring1][Branch2][N][=Ring1][O][S][C][Branch1][C][H][Branch1][C][H][C][Ring1][=Branch2][Branch1][C][H][H],"InChI=1S/C7H6N4O2S/c12-6-8-3-4(9-6)10-7(13)11-1-2-14-5(3)11/h1-2H2,(H2,8,9,10,12,13)",[H]Oc1nc2nc(O[H])n3c(c-2n1)SC([H])([H])C3([H])[H]
276870,[H]Oc1nc2nc(S[H])nc-2c2n1C([H])([H])C([H])([H])S2,225.998302812,0.0,20.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.34379550517567,2.724932333981252e-06,-35.397788519467,0.0,-4.946006985708668,2.7249323327650045e-06,-40.20087733713667,9.501363890916116e-06,-40.251985937013664,2.226337085833953e-05,-8.436333333333332,0.0599694366601293,-2.069666666666667,0.0348472858818779,-1.3056666666666668,0.3915665120172221,8.790999999999999,0.0096436507609932,-4.113666666666666,0.1114330890415108,-8.854999999999999,0.237210876647763,-1.619,0.2491445363639347,-1.176,0.6296721369093602,-0.6536666666666667,1.468142477191275,5.732666666666667,0.2387474258150927,0.0357449833333333,5.282426841265683e-06,0.0125729566666666,2.2258781038803938e-06,0.0093584236666666,1.847539264354888e-06,5646.916,7.538716336353626,888.752,0.0,1481.254,0.0,8016.922333333333,7.538494699430231,39.35633333333333,0.015567059238443,2.9810000000000003,0.0,4.968,0.0,47.30533333333333,0.0155670592384461,33.11600000000001,0.0658862656401159,32.318000000000005,0.0,42.133,0.0,107.567,0.065886265640121,-0.3689018666666666,4.463197657887637e-05,-0.2854562999999999,4.809688139580229e-05,0.0834455666666666,8.619358058090838e-06,-0.3271790666666666,4.616300827859998e-05,8148.445401666667,0.3704821156447404,141.694966,0.0059570123384225,-1360.12260622321,2.18520229602138e-05,-1356.6118561848818,0.0,-3.5107500383281454,2.1852023007491345e-05,-8.001445151941354,0.0394181136311842,-1.020597560741429,0.0297323401558622,-1.334663036858542,0.2678849934793895,8.178965052407364,0.0100080179772092,0.0349678574904561,1.0611138291974344e-05,0.0115110377933975,2.768033676838853e-06,0.0087118111799104,2.221575085680653e-06,-90.57659258688632,0.0002366540562363,1081.730333598187,0.0402023762172121,-4015.232866553144,0.0793175315995968,1663.9677857234774,0.0391146769304255,-0.2760138588589468,5.445424762007547e-05,0.0079256026165516,8.566220576119944e-05,0.2839394614754985,3.125830320201982e-05,7.726390261994379,2.2706706927933324,[H][O][C][=N][C][=N][C][Branch1][Ring1][S][H][=N][C][Ring1][#Branch1][=C][N][Ring1][O][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][S][Ring1][=Branch2],"InChI=1S/C7H6N4OS2/c12-7-10-4-3(8-6(13)9-4)5-11(7)1-2-14-5/h1-2H2,(H2,8,9,10,12,13)",[H]Oc1nc2nc(S[H])nc-2c2n1C([H])([H])C([H])([H])S2
276873,[H]Oc1nc2nc([H])c(Br)c(C([H])([H])[H])c2nc1O[H],254.964338532,0.0,20.0,0.0,14.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.204611320181336,0.0032455518476183,-36.108293310359,0.0,-5.096318009822338,0.003245551847618,-41.058514196299,0.0031483314613405,-41.110839051947,0.0030819870070971,2.2306666666666666,0.1459257802217734,3.568666666666667,1.7566042050881396,0.389,0.2075596299861801,4.272,1.600416195869062,-11.620333333333331,2.6296654413315266,0.0673333333333333,9.881140133270724,4.457333333333334,2.997690833513912,0.6443333333333333,0.9299404998887474,-0.374,0.7890329524170709,7.1626666666666665,0.3683616881997001,0.0509590933333333,0.0003822945179221,0.008501155,1.89371533499628e-05,0.0072954966666666,6.170302288593539e-06,5922.392666666667,21.372641327952728,888.752,0.0,1481.254,0.0,8292.399333333333,21.372919228157294,40.224,0.1264436633445881,2.9810000000000003,0.0,4.968,0.0,48.173,0.1264436633445896,35.023666666666664,0.1442440062301827,32.60166666666667,0.0040414518843251,42.501000000000005,0.0,110.12666666666668,0.1398940074961481,-0.3749892666666667,0.0012478479087346,-0.3097401666666666,0.0012645694972334,0.0652491333333333,0.0025122865468201,-0.3423647,1.2699606293126408e-05,7353.572299666666,2.265282565258496,133.89718533333334,0.0200028776513167,-3196.427586615225,0.0020694251445027,-3192.777532938909,0.0,-3.650053676315869,0.0020694251445347,0.4310127426979146,0.1399941900412682,3.300451208611646,1.6039433223170714,0.4289480060895994,0.1643547559058452,3.35659078197572,1.6165742664216165,0.048244357373332,0.0004630589892687,0.0077160098526947,4.385583579923029e-05,0.0066612793040728,4.15689193144726e-05,-126.45314392311644,0.0020163338462683,1153.0935991616914,0.0841283823154652,-6720.993210698664,0.0519874766325691,2497.936353207375,0.04729489542756,-0.3142020217152383,0.001017508252574,-0.0140821775439481,0.0009453394655332,0.30011984417129,7.531518961031771e-05,8.166681127682642,1.7755202667866667,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H6BrN3O2/c1-3-4(9)2-10-6-5(3)11-7(13)8(14)12-6/h2H,1H3,(H,11,13)(H,10,12,14)",[H]Oc1nc2nc([H])c(Br)c(C([H])([H])[H])c2nc1O[H]
276874,[H]Oc1nc2nc([H])c(Br)c([H])c2nc1O[H],240.948688468,0.0,17.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.02320827646,0.0128418376562102,-33.528031411122,0.0,-4.495176865338,0.0128418376562093,-37.90653234563033,0.0123325764681426,-37.955431320013,0.0119314186392199,-4.357,1.0981602797406216,0.304,1.4744324331755594,-0.1789999999999999,0.2636493883929944,4.537333333333334,1.1089446935412663,-2.8633333333333333,11.20381695375881,-3.034333333333333,5.214584770941339,-3.7886666666666655,11.09785602417572,-0.7993333333333332,0.7912580699957084,1.7436666666666667,1.632974688515818,6.652,0.6886878828613147,0.0668683733333333,0.0006412912378423,0.0085627646666666,2.203541745312098e-05,0.0075925866666666,7.900264700199204e-06,4901.985,138.87703401210754,888.752,0.0,1481.254,0.0,7271.990999999999,138.87703401210723,34.605333333333334,0.5656910228502263,2.9810000000000003,0.0,4.968,0.0,42.55433333333333,0.5656910228502243,28.298333333333336,0.858110909692526,32.285,0.0070000000000005,42.333,0.0,102.91633333333334,0.8582781212015903,-0.3788552,0.0009508048590536,-0.3180293333333333,0.0032954999155413,0.0608259333333333,0.0041650451021967,-0.3484422666666666,0.0012431350784742,6090.563519333334,5.192815449928139,122.482691,0.0477613540113887,-3157.1384577529934,0.0117610616787098,-3153.9744479362903,0.0,-3.1640098167037345,0.0117610616787562,-2.3285005455423997,0.9946883368064064,0.9257047696720146,1.3569407400740632,-0.2524806538797161,0.2589477134228193,2.8012138352798472,0.8008960225559586,0.065249357513201,0.0004759643496198,0.0072068497306589,0.0001092402403278,0.0065204937236051,8.244306007141286e-05,-122.2548484639728,0.0058431723555456,1005.4293827873324,0.5148733231839204,-6373.636742220441,1.1683880201634171,2333.3321926169824,0.6531695143535379,-0.3193834252242457,0.0035516039586767,-0.0198794383576582,0.0028131000708611,0.2995039868665873,0.0009592464243108,8.149922788221456,1.655158802306666,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][=Branch2][N][=C][Ring1][=N][O][H],"InChI=1S/C7H4BrN3O2/c8-3-1-4-5(9-2-3)11-7(13)6(12)10-4/h1-2H,(H,10,12)(H,9,11,13)",[H]Oc1nc2nc([H])c(Br)c([H])c2nc1O[H]
276876,[H]Oc1nc2nc([H])c(C(F)(F)F)c(Cl)c2nc1O[H],264.986588676,0.0,20.0,0.0,17.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-54.34300413519733,4.44497728261609e-06,-49.22005067499203,0.0,-5.122953460205316,4.444977282574286e-06,-54.21840756059667,8.647874090183252e-06,-54.27464441211566,1.1818221565769464e-05,5.521,0.0101488915650926,0.2726666666666666,0.2189528107454511,-3.205666666666667,0.0274651294068195,6.393666666666667,0.0015275252316514,4.3293333333333335,0.0363639015141853,0.9383333333333334,0.8079606013496782,2.111,0.3700162158608728,-6.366,0.1109639581125325,1.5113333333333332,1.4547069578899157,-6.440333333333334,0.3581373107249979,0.0323011033333333,3.462951534941655e-06,0.0086257453333333,1.9597278722718358e-07,0.0070587359999999,1.3910787175599325e-07,7110.3060000000005,1.1450209605067592,888.752,0.0,1481.254,0.0,9480.312,1.1450209605073634,47.190666666666665,0.0070237691685699,2.9810000000000003,0.0,4.968,0.0,55.13966666666667,0.0070237691685653,42.67666666666667,0.0080208062770122,33.073,0.0,42.61,0.0,118.36033333333334,0.0080829037686576,-0.3911253999999999,1.3938794782959018e-05,-0.3296610333333333,5.729165151533511e-06,0.0614644,1.2042840196565014e-05,-0.3603932333333333,8.784266237631833e-06,7513.173544,0.0119162281371242,131.57334533333332,0.0001202344931154,-1379.9881900841383,7.744206601172362e-06,-1376.2449466451508,0.0,-3.743243438987747,7.744206774678323e-06,4.060496771632407,0.0080654736048391,0.2334650728279343,0.1889144666631034,-2.567908242735207,0.0224057996354503,4.812531700109509,0.0016656112261517,0.0308359960315407,3.449235058524752e-06,0.0082438764196358,2.2842409585726506e-07,0.0067335755989351,1.0764753108601294e-07,-100.30382702961457,0.0002876202621332,1361.4172054312855,0.0308887997367626,-4604.172923521698,0.0612382730542435,1963.082527855684,0.0306275115614722,-0.3359511531028798,2.107479001946609e-05,-0.032793163123358,8.042629167542484e-06,0.3031579899795218,2.1621341269545665e-05,8.24935332852876,1.6725323741600002,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H3ClF3N3O2/c9-3-2(8(10,11)12)1-13-5-4(3)14-6(16)7(17)15-5/h1H,(H,14,16)(H,13,15,17)",[H]Oc1nc2nc([H])c(C(F)(F)F)c(Cl)c2nc1O[H]
276877,[H]Oc1nc2nc([H])c(C(F)(F)F)c([H])c2nc1O[H],231.025561028,0.0,20.0,0.0,16.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-50.30056128684701,6.4619132550562254e-06,-45.13100830396701,0.0,-5.169552982879992,6.461913258832033e-06,-50.16776322976134,9.231473848925592e-06,-50.221090285109,4.084170754665584e-05,3.792,0.01,1.4523333333333337,0.0057735026918963,-0.2966666666666667,0.1579883961983706,4.074333333333334,0.005686240703077,-10.227666666666666,0.0895116379770429,0.5403333333333333,0.0805067284972712,6.249666666666666,0.0100166528008776,1.6136666666666668,0.5131669643822888,0.0373333333333333,0.2138231356362855,3.978,0.08563293758829,0.0495964566666666,1.46141620811246e-05,0.0088661653333333,1.5305428230969777e-06,0.007828262,1.0892231176392015e-06,6310.3550000000005,3.620715537017117,888.752,0.0,1481.254,0.0,8680.361333333334,3.620882811322037,43.33599999999999,0.0081853527718742,2.9810000000000003,0.0,4.968,0.0,51.28533333333333,0.0077674534651501,37.523,0.1044557322505609,32.517,0.0,42.196000000000005,0.0,112.23633333333332,0.1050063490144013,-0.3852051666666667,1.260806620114351e-05,-0.3226497333333333,1.232166114344546e-05,0.0625554333333333,5.919740985325876e-06,-0.3539274666666667,1.213521047748578e-05,6142.472757666666,0.0098066321606088,118.91297233333334,0.0001573033163414,-920.5455218476412,1.4508116682211494e-05,-916.7587898508168,0.0,-3.7867319968243383,1.4508116541406034e-05,2.4312457289260885,0.0100203239053437,1.59260366523815,0.0022970008314092,-0.1599790767617838,0.182757589407546,2.9146628063829354,0.0045175381905881,0.0495746790467178,2.041244348585221e-05,0.0087150710317188,1.5047651834860364e-06,0.0077113491150193,1.0095813745457722e-06,-79.82935726751606,0.0001922215104267,1093.7940561184766,0.0197946342517337,-3435.29798219968,0.0389375223505059,1500.7980980309196,0.0192942762386095,-0.3292881760363805,1.3207766487974144e-05,-0.0238420212647349,4.624645890293447e-05,0.3054461547716455,3.304135178137164e-05,8.311617495953154,1.702220918606667,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H4F3N3O2/c9-8(10,11)3-1-4-5(12-2-3)14-7(16)6(15)13-4/h1-2H,(H,13,15)(H,12,14,16)",[H]Oc1nc2nc([H])c(C(F)(F)F)c([H])c2nc1O[H]
276878,[H]Oc1nc2nc([H])c(C([H])([H])[H])c([H])c2nc1O[H],177.05382646400002,0.0,20.0,0.0,13.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.62460878449867,4.903148822379138e-05,-32.453436703060994,0.0,-5.171172081437672,4.903148822261976e-05,-37.469955520242,4.826706025701586e-05,-37.518369358892,7.316266183389804e-05,-1.9086666666666667,0.0125033328890074,1.869,0.027495454169735,-0.0793333333333333,0.1626663251362535,2.676333333333333,0.0100664459136944,2.7533333333333334,0.0277908857961263,-1.3683333333333334,0.100131580100053,-1.777,0.0069999999999999,-0.0683333333333333,0.1976975804943837,0.1859999999999999,0.1028056418685278,-0.9763333333333332,0.0344867124170068,0.0699265933333333,3.17221331775368e-05,0.0176994366666666,3.261354524324184e-06,0.0141614799999999,7.917070165154626e-07,5050.674333333333,25.562056985566056,888.752,0.0,1481.254,0.0,7420.680666666667,25.5617365672475,35.99066666666667,0.0068068592855523,2.9810000000000003,0.0,4.968,0.0,43.94,0.0070000000000004,29.592,0.2529288437485941,30.899999999999995,0.0,41.404,0.0,101.89533333333334,0.2526308241947707,-0.3580031333333333,1.6829240426549168e-05,-0.2934042666666667,0.0001285879595192,0.0645988666666666,0.0001441397007535,-0.3257037333333333,5.676780190683174e-05,5492.826948000001,0.0306990070362925,114.99670933333334,0.000300882590613,-623.1257339118023,5.890830041365372e-05,-619.4228541368059,0.0,-3.7028797749962905,5.890830033557235e-05,-1.592269936383313,0.013993180823337,1.876366340665237,0.0271709030907681,-0.0602040773402215,0.1621838864181278,2.4653131292810566,0.0115121857013475,0.0678615393545129,0.0002009904141681,0.0161651310631927,5.796261044830753e-06,0.0131519197913084,4.729003829579648e-06,-58.16784265895637,0.0001060784540203,757.312164672298,0.0039429883185978,-2349.1391775062607,0.0085428936122574,1026.878889868875,0.0045667533499258,-0.3072957289510456,0.0001507410327863,-0.0043221198823797,0.0003816446262711,0.3029736090686658,0.0002309105343207,8.244336065811094,1.7578256004133332,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H7N3O2/c1-4-2-5-6(9-3-4)11-8(13)7(12)10-5/h2-3H,1H3,(H,10,12)(H,9,11,13)",[H]Oc1nc2nc([H])c(C([H])([H])[H])c([H])c2nc1O[H]
276879,[H]Oc1nc2nc([H])c(Cl)c(C([H])([H])[H])c2nc1O[H],211.014854112,0.0,20.0,0.0,14.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.671142681448,4.5314325938806994e-06,-36.542479074086,0.0,-5.128663607362005,4.531432602212545e-06,-41.52484198195333,8.463359572459835e-06,-41.576246294739,3.762619161209199e-05,-1.6673333333333331,0.0255016339345802,-5.2956666666666665,0.0155670592384477,1.092,0.1042161215935423,5.6593333333333335,0.0020816659994665,-6.533333333333334,0.199020936922057,-10.046,0.2448816040457108,6.061,0.1636978924726888,4.834666666666666,0.2922196662330126,4.131,0.3308579755726013,0.4723333333333333,0.35429131139972,0.0515280066666666,4.761410855337377e-06,0.0123916633333333,5.073788853834266e-07,0.0100078533333333,1.761628034894868e-07,5824.0126666666665,6.31225683360038,888.752,0.0,1481.254,0.0,8194.019333333334,6.312567808215948,40.016,0.0026457513110658,2.9810000000000003,0.0,4.968,0.0,47.965,0.0026457513110658,34.354000000000006,0.0965971014057861,31.902,0.0,41.933,0.0,108.18966666666668,0.0960225667920451,-0.3679163666666666,1.0945470905041187e-05,-0.3051938999999999,6.90724257580028e-06,0.0627224666666666,1.0809872031308304e-05,-0.3365551333333333,7.385345850631833e-06,6755.265556333333,0.0144885175341912,127.27410533333334,0.0001557765493734,-1082.5766771665783,1.7729045170873934e-05,-1078.9090109311387,0.0,-3.6676662354397354,1.772904514474343e-05,-1.4101849316027584,0.0236768387237317,-4.849516017837148,0.0135231009892204,0.9513138705712408,0.0915653821488591,5.139796536723882,0.0016944503083175,0.0478985290941211,4.6003553926054685e-06,0.0123619392164442,4.360538420568823e-07,0.0098438610735596,8.458467938600133e-08,-78.64283044129986,0.0001240476988674,956.42179599361,0.0062758924710819,-3380.8464078583365,0.0126266806961486,1420.501552043355,0.006488008257955,-0.3151755731940822,1.0883205243995198e-05,-0.0143080831462978,1.1276577169557904e-05,0.3008674900477843,1.5484447181109748e-05,8.187025618686278,1.7067661294533332,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H6ClN3O2/c1-3-4(9)2-10-6-5(3)11-7(13)8(14)12-6/h2H,1H3,(H,11,13)(H,10,12,14)",[H]Oc1nc2nc([H])c(Cl)c(C([H])([H])[H])c2nc1O[H]
276880,[H]Oc1nc2nc([H])c(Cl)c([H])c2nc1O[H],196.999204048,0.0,17.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.47953343074733,4.075641758247881e-06,-33.962217174848995,0.0,-4.517316255898339,4.075641759399952e-06,-38.363147615598336,6.026748280133344e-06,-38.41126378865733,2.1031334007518504e-05,-3.317,0.0355949434611154,-1.5739999999999998,0.0554887375960204,0.0983333333333333,0.2877435200544633,3.6803333333333335,0.0144683562761407,17.942333333333334,0.0960069441932901,0.6386666666666666,0.5048111858242974,-19.09233333333333,1.2652218514289624,-1.126,0.3960164138012463,-2.997666666666667,3.242889503719381,1.149333333333333,1.2746451793865354,0.06920913,3.124088827162548e-05,0.0127432333333333,8.351247411824035e-07,0.0107737733333333,9.14840605425388e-07,4907.238333333334,4.733875825719395,888.752,0.0,1481.254,0.0,7277.244666666666,4.733305856727309,34.86066666666667,0.0066583281184834,2.9810000000000003,0.0,4.968,0.0,42.809666666666665,0.0066583281184779,28.032,0.0402864741569668,31.508333333333336,0.0005773502691877,41.729,0.0,101.269,0.0393573373083079,-0.3722455333333334,2.8513388668027483e-05,-0.3152354,4.924662424976863e-05,0.0570101,2.1999090890309734e-05,-0.3437404666666666,3.866449706562934e-05,5541.282455666667,0.0518088357073185,115.80456333333332,0.0003041074371556,-1043.2762364918187,9.241623104099454e-05,-1040.105925928519,0.0,-3.1703105632999877,9.241623096330162e-05,-3.112104285038123,0.0339218321252586,-1.5789708243674554,0.0529171964147149,0.0745389598005499,0.2780315545388734,3.498274805772667,0.0144756057350417,0.0682549798829505,9.711860871555262e-06,0.0122641745797461,3.86105902870108e-06,0.0104521981037843,3.3207548682678778e-06,-74.44064506602739,0.0001636230199827,830.7785853337955,0.0210706476850899,-3077.527688859409,0.0425612783783165,1277.9217934480223,0.0215885900649194,-0.3233087497008358,0.0001293649916658,-0.0222161942279782,3.356009322854809e-05,0.3010925554728576,9.714085249782551e-05,8.193149963994118,1.55132463514,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][=Branch2][N][=C][Ring1][=N][O][H],"InChI=1S/C7H4ClN3O2/c8-3-1-4-5(9-2-3)11-7(13)6(12)10-4/h1-2H,(H,10,12)(H,9,11,13)",[H]Oc1nc2nc([H])c(Cl)c([H])c2nc1O[H]
276881,[H]Oc1nc2nc([H])c(I)c(C([H])([H])[H])c2nc1O[H],302.9504744320002,0.0,20.0,0.0,14.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.93308561711233,0.0015827044657985,-35.839584202515,0.0,-5.093501414597334,0.0015827044657975,-40.787015689526,0.0015326274734081,-40.83991019414267,0.0015289991618714,-3.2880000000000003,1.1232537558361422,1.4316666666666666,1.2486161673361968,-0.6503333333333333,0.1042896607211536,3.856,0.6772385104230266,-10.049,8.798152760665161,3.267666666666667,2.2902598833611294,3.686,7.662651499317975,-3.0096666666666665,1.1928857167949216,1.0833333333333333,1.3316892780725291,6.363333333333333,1.1469317038661602,0.0508929266666666,0.0003829089360844,0.0065683239999999,9.282814443932324e-06,0.0058237879999999,2.3867146876380568e-06,5951.701666666667,10.4701832043822,888.752,0.0,1481.254,0.0,8321.708,10.470372342950444,40.26433333333333,0.0761205184778242,2.9810000000000003,0.0,4.968,0.0,48.21333333333333,0.0761205184778286,35.239333333333335,0.0980680036165392,33.083333333333336,0.0055075705472874,43.00300000000001,0.0,111.32566666666666,0.0979098224558465,-0.3748,0.0008293864660096,-0.3090302,0.000927962817143,0.0657697999999999,0.0017572006032322,-0.3419150999999999,5.059604727638118e-05,8372.723267333335,4.38282110319035,145.503102,0.0404881650238625,-920.3057730239748,0.0008441947184194,-916.6767902913332,0.0,-3.628982732641551,0.0008441947184292,-1.1400831653583767,1.0031910315758228,1.679020223341207,1.166844772475058,-0.3623819939855473,0.0625787999966281,2.4144933047905845,0.0499706174528912,0.0491098613717916,0.0008817651460755,0.0051507959002073,5.4210698727503344e-05,0.0046656847311055,3.67285882109828e-05,-73.44891247176015,0.0007033591057055,1023.9104214288444,0.1842711866509759,-3398.763845644624,0.3186695162086259,1528.008458012544,0.1347212660008041,-0.3106986267295074,0.0012856722164531,-0.013946210917549,0.0007204052234097,0.2967524158119584,0.0005653220754643,8.075048687625525,1.7896883357199982,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][C][I][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][N][N][=C][Ring1][S][O][H],"InChI=1S/C8H6IN3O2/c1-3-4(9)2-10-6-5(3)11-7(13)8(14)12-6/h2H,1H3,(H,11,13)(H,10,12,14)",[H]Oc1nc2nc([H])c(I)c(C([H])([H])[H])c2nc1O[H]
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276886,[H]Oc1nc2nc([H])c([H])c([H])c2o1,136.027277368,0.0,14.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.878093013281667,3.914640127591769e-07,-25.080571507244,0.0,-3.797521506037668,3.914640133373091e-07,-28.775516753838,7.583817253064564e-06,-28.814955780849,1.0010711814208876e-05,-0.4373333333333333,0.0833446658961048,-5.157666666666667,0.1374130027811538,-1.0490000000000002,0.5997699558997599,5.305666666666666,0.0011547005383795,7.449666666666666,0.3270234446233687,-9.501333333333331,0.3681607438787209,-6.992333333333334,0.4717778431988227,-0.9753333333333332,0.9484525994130296,-3.219,0.8658874060754088,-0.4576666666666667,0.7918928799612568,0.1350248666666666,4.850085909899746e-06,0.0363822633333333,2.805536193551045e-06,0.0286599033333333,1.888235507911221e-06,2621.7436666666667,1.2887530148688495,888.752,0.0,1481.254,0.0,4991.749666666667,1.288753014868704,22.06866666666667,0.004163331998933,2.9810000000000003,0.0,4.968,0.0,30.017666666666667,0.0041633319989303,13.558333333333332,0.0087368949480544,28.82933333333333,0.0005773502691877,40.618,0.0,83.00633333333333,0.0087368949480632,-0.3802027666666666,3.0310779160815036e-05,-0.2723542666666667,4.585458901061433e-05,0.1078485333333332,1.6264788142913795e-05,-0.3262784999999999,3.799157801404536e-05,3005.241434333333,0.0669117565482296,85.44093633333334,0.0016027346422148,-490.4638300143209,4.90921560773574e-06,-487.7967602286289,0.0,-2.667069785691998,4.909215597533347e-06,-0.1824924655225786,0.0796852572377015,-4.897286349409225,0.1293003801402459,-0.9667897975256222,0.5648582469485446,5.017916707527792,0.0006657060432705,0.1263209133926103,0.0006131097662097,0.0344619837910588,3.881006287509808e-06,0.0271822290929078,3.5888752452445376e-05,-45.17300591618596,0.0002259708078968,498.436317869003,0.0134439848019222,-1654.2312892795198,0.0266119817757196,710.5094936057252,0.0134357620678831,-0.3187178340644303,3.824819205198768e-05,0.0275645317695101,3.608926680876986e-05,0.3462823658339405,1.3904249238818777e-05,9.422827969653689,2.9347095799466656,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][O][Ring1][N],"InChI=1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)",[H]Oc1nc2nc([H])c([H])c([H])c2o1
276888,[H]Oc1nc2nc([H])c([N+](=O)[O-])c([H])c2nc1O[H],208.023254608,0.0,19.0,0.0,15.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-44.90763692870368,8.536625766208302e-06,-39.620730101919,0.0,-5.286906826784666,8.536625765605933e-06,-44.777308640071,9.233151869875633e-06,-44.82794897657866,4.876366814245526e-06,-5.416999999999999,0.0144222051018558,0.055,0.0591016074231488,-1.4240000000000002,0.0602577795807312,5.602333333333333,0.0020816659994663,-18.523666666666667,0.0160104132780295,-1.297,0.0695485441975601,11.253333333333332,0.3751217580110942,-0.428,0.1990879202764447,1.356,0.7383251316323995,7.270666666666666,0.3743385277170027,0.05888247,2.5368681479346407e-06,0.0111860566666666,6.747098141672228e-07,0.0094019203333333,1.0530585612080297e-06,5552.316333333333,1.1789013246808029,888.752,0.0,1481.254,0.0,7922.322333333333,1.1789013246809488,38.67133333333334,0.004163331998934,2.9810000000000003,0.0,4.968,0.0,46.62033333333333,0.004163331998934,32.764,0.0096436507609943,31.933666666666667,0.0005773502691885,41.88399999999999,0.0,106.58166666666666,0.0094516312525034,-0.3900532999999999,2.2748846124606723e-05,-0.3401185666666667,2.578300473825133e-05,0.0499347333333333,4.850302396071317e-05,-0.3650859333333333,1.7785762095716782e-06,5923.919282666667,0.0248664730381156,117.87212566666666,0.0002952055780858,-788.1238212179809,2.7954948422138738e-05,-784.5930519401321,0.0,-3.530769277848928,2.7954948393082407e-05,-4.300899329871984,0.0140886358882512,0.1290490421707554,0.0688769556659251,-1.5142354485765688,0.052182588237291,4.562061306197065,0.0026546193636017,0.0589026143817836,2.4747683811345643e-06,0.0111402827885777,7.16647900182469e-07,0.0093700730481509,1.046597670424218e-06,-70.67142546087312,0.0002137859129972,948.7268135103508,0.0162112219889734,-2956.77839662294,0.0316285816419351,1290.6082320492442,0.0156498290035592,-0.3377285940110805,2.1423173635017054e-05,-0.0460119527249914,3.6200185148833885e-05,0.291716641286089,2.7606825896029568e-05,7.938018212692282,1.3587940026266667,[H][O][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][H][=C][Ring1][O][N][=C][Ring1][#C][O][H],"InChI=1S/C7H4N4O4/c12-6-7(13)10-5-4(9-6)1-3(2-8-5)11(14)15/h1-2H,(H,9,12)(H,8,10,13)",[H]Oc1nc2nc([H])c([N+](=O)[O-])c([H])c2nc1O[H]
276966,[H]Oc1nn(C([H])([H])[H])c(=O)n([H])c1=O,143.03309102,0.0,15.0,0.0,10.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.111233938405,0.0007869126068464,-28.260892640104995,0.0,-3.850341298300005,0.0007869126068464,-31.998748165261333,0.0008775991571227,-32.04321346418234,0.0008961752109314,-1.78,1.040227378989805,-2.542666666666667,1.6183128045385209,-0.2603333333333333,0.0968779300632158,3.120000000000001,1.9147853665620076,-9.632,7.695576846474863,3.598333333333333,1.3936880330021255,2.728333333333333,6.751829406415222,0.1793333333333333,1.2542608713235588,-1.1126666666666667,1.984662523789204,6.903,0.944298681562142,0.0794166666666666,0.0018728303612536,0.0406996566666666,0.0003014357676742,0.0270427733333333,8.038162621727201e-05,3964.102666666667,19.912489355511056,888.752,0.0,1481.254,0.0,6334.108666666667,19.912489355510864,27.233,0.0958957767578942,2.9810000000000003,0.0,4.968,0.0,35.182,0.0958957767578946,23.514,0.1971978701710531,29.30333333333333,0.0184752086140685,40.768,0.0,93.58533333333332,0.1929049852474917,-0.4118496999999999,0.0006126746526501,-0.2971224666666666,0.0022600593296047,0.1147272333333333,0.0016534567618578,-0.3544860999999999,0.0014346056287356,2836.012639666667,1.4460820119462794,79.73109799999999,0.0274327229417754,-544.7983554744059,0.0023917468361053,-542.2021500738055,0.0,-2.596205400600335,0.0023917468361554,-1.279222999949542,0.9155616162439008,-1.8326094535802449,1.4687001027385325,-0.1640451025174331,0.1239579117048936,2.248822325599657,1.7197573618222128,0.0756804339148335,0.0030770165457907,0.0386331057191927,8.416565949930263e-05,0.0256954118369458,0.0003869917414456,-48.787766638489465,0.0002512628767924,543.001409903075,0.8603282208161891,-1819.429648381065,1.5817701215338502,780.4237587517595,0.7188020972023325,-0.320807971574843,0.0001461906573332,0.0056575936188546,0.0022163728328175,0.3264655651936977,0.002123479159064,8.883585080711786,3.121888637126667,[H][O][C][=N][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Branch1][C][=O][N][Branch1][C][H][C][Ring1][N][=O],"InChI=1S/C4H5N3O3/c1-7-4(10)5-2(8)3(9)6-7/h1H3,(H,6,9)(H,5,8,10)",[H]Oc1nn(C([H])([H])[H])c(=O)n([H])c1=O
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277017,[H]Oc1nn([H])c2c([H])c(Br)c([H])c([H])c12,211.95852488,0.0,16.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.529511926980664,0.0042877100990942,-27.548083063402995,0.0,-3.9814288635776713,0.0042877100990944,-31.41136672661233,0.0041639960272999,-31.45656339168167,0.0040472637577435,-1.585,1.5986941546149471,-0.5703333333333332,0.6498510085652967,0.0076666666666666,0.5949431345375231,1.972,1.3258872501083945,-22.354333333333333,8.768246365912244,-6.826999999999999,0.4559638143537267,14.276666666666666,6.357763941303054,-0.9563333333333334,2.0118683687889063,-5.398333333333333,2.131358565172302,8.078000000000001,2.454146898618744,0.0924589799999999,0.000700106777856,0.0121652166666666,2.260037684051677e-05,0.0107506433333333,8.247886597991179e-06,3931.631666666666,39.83338281307957,888.752,0.0,1481.254,0.0,6301.6376666666665,39.83338281307971,29.147333333333336,0.1442440062301846,2.9810000000000003,0.0,4.968,0.0,37.09633333333333,0.1442440062301835,21.90233333333333,0.241367631080336,31.268666666666665,0.0049328828623154,41.953,0.0,95.12433333333333,0.2456671189502933,-0.3887081666666667,0.0012622067236919,-0.2718348999999999,0.002487881667202,0.1168732666666666,0.0012256953795023,-0.3302715,0.001875055415181,5078.666520333333,2.5222984273866045,113.340306,0.0363063837775198,-3027.8870597091827,0.0039846190618196,-3024.977844581849,0.0,-2.909215127334543,0.0039846190616236,0.2114401209616529,1.4214449510849747,0.0104828957574727,0.63351466023085,0.0052357292226879,0.5557592715879878,1.3369791704269212,0.3416304018812548,0.0912167746756917,0.0014594637919949,0.0100359327500282,0.000134169636202,0.0090407360528883,9.494583346110128e-05,-111.5914940540628,0.0020342357945152,801.0801400226687,0.196146375982595,-5790.008791804833,0.1877007170623315,2072.6414220811057,0.0091639053514737,-0.2951935484341146,0.0009977419059994,0.0212533265494217,0.0026631611901753,0.3164468749835364,0.0016654248678517,8.610962493927005,3.1802852085733337,[H][O][C][=N][N][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=C][Ring1][#Branch2],"InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)9-10-7(5)11/h1-3H,(H2,9,10,11)",[H]Oc1nn([H])c2c([H])c(Br)c([H])c([H])c12
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277024,[H]Oc1nn([H])c2c([H])c([H])c([H])c([H])c12,134.048012812,0.0,16.0,0.0,10.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.94860402512133,0.0039583493311748,-23.893226456105,0.0,-4.05537756901634,0.0039583493311746,-27.82191057478133,0.0038384729199924,-27.86231589123233,0.0037292625469978,-2.109666666666667,1.401819294107958,0.1686666666666667,1.229393888602564,0.1109999999999999,0.1296418142421649,2.539333333333333,0.7485347909972744,-7.916666666666667,8.275934045975314,-3.4436666666666667,3.130492027355018,9.305333333333332,6.233941075542288,-0.1503333333333333,0.572783845209808,1.5463333333333331,0.9361593525321068,-1.3886666666666665,2.050613160333594,0.0934952033333333,0.0008567278177071,0.0427407533333333,0.0002675351149537,0.02933088,4.254428751313129e-05,2983.3836666666666,38.0592693089784,888.752,0.0,1481.254,0.0,5353.389666666667,38.05926930897817,24.801666666666662,0.1392312225520328,2.9810000000000003,0.0,4.968,0.0,32.75066666666667,0.1392312225520282,15.453666666666669,0.2286839157731332,29.012,0.0017320508075691,40.575,0.0,85.04033333333334,0.2301528477628127,-0.3713924333333333,0.0016634339191363,-0.2498448333333333,0.0026052065951347,0.1215476333333333,0.0009418345413783,-0.3106186666666666,0.0021342956972578,3558.740345,2.13528705028631,94.50110533333334,0.0363075395246442,-454.58628062366057,0.0037662565879943,-451.62316577974417,0.0,-2.963114843916344,0.0037662565879327,-2.064415078112793,1.260588732430569,0.1887220263605808,1.0950753135377296,0.112929522904179,0.1172628888779548,2.4155341556620784,0.7176939714656857,0.0932166476720501,0.0011246313922485,0.0404652649634112,0.0002050801845048,0.0282163187325097,0.0002025899877027,-43.308442079857706,0.0018981507439428,492.75718860023215,0.1561004782882874,-1592.7790195168463,0.1730716524985199,688.7515078525735,0.0190605816876799,-0.2856841231005212,0.0013591447503749,0.0345232476632225,0.002730026013444,0.3202073707637438,0.001371359601591,8.71329084880054,3.307481269686667,[H][O][C][=N][N][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=C][Ring1][#Branch2],"InChI=1S/C7H6N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H2,8,9,10)",[H]Oc1nn([H])c2c([H])c([H])c([H])c([H])c12
277294,[H]Oc1nnc([H])c2c([H])c([H])c([H])c([H])c12,146.048012812,0.0,17.0,0.0,11.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.073486238115333,0.0067451435587818,-25.68652282747,0.0,-4.386963410645341,0.006745143558782,-29.94138257005733,0.0064573507723785,-29.983377267939,0.0062376223884963,-3.5506666666666664,1.4837901918173375,-2.489333333333333,1.0224873267348271,-0.509,0.0918041393402279,4.366333333333333,1.8010442341412205,-2.369,8.119854740080022,-9.631666666666666,1.2889392279441776,0.6290000000000003,5.612710842364855,-1.8816666666666664,0.0200083315979451,-0.3553333333333334,0.7866437143544295,1.7396666666666667,2.5065666425079014,0.06957696,0.0002371788331618,0.03773467,9.930820711303486e-06,0.02446576,2.519285811494858e-05,3318.7033333333334,64.96114316522883,888.752,0.0,1481.254,0.0,5688.71,64.96056581496198,26.758,0.2840563324412941,2.9810000000000003,0.0,4.968,0.0,34.70766666666667,0.2834789821721009,17.945666666666664,0.4584161137365649,29.609333333333336,0.0040414518843282,40.83,0.0,88.38499999999999,0.4624575656208924,-0.3536577666666667,0.0023292389751447,-0.2824147666666667,0.0034693266786702,0.071243,0.0057985625942986,-0.3180362666666666,0.0005700516321644,4235.467694333333,3.0241032729114927,103.336524,0.0473715902625113,-492.6366423610118,0.0080721856428319,-489.4212652837061,0.0,-3.2153770773058645,0.0080721856428605,-3.846010010535754,1.3373210099645731,-2.511101141288332,0.9470670428115884,-0.5192408663963697,0.0728991908765155,4.623495657921099,1.635897044885586,0.0695934393811363,0.0002711461109334,0.0352600237255132,0.0005286673447455,0.0234024056605524,0.0002639266458283,-47.027415505577466,0.0016093525929163,562.1025540142688,0.0577174059638317,-1781.3674284393085,0.3153803821832725,773.6639416424396,0.2510604059913567,-0.3102336346417186,0.0047600678418448,0.0005778080460876,0.0039131739671352,0.3108114426878063,0.0086732140164158,8.457614491554972,1.9386217702,[H][O][C][=N][N][=C][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#C][Ring1][#Branch2],"InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",[H]Oc1nnc([H])c2c([H])c([H])c([H])c([H])c12
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277358,[H]Oc1noc2c(C([H])([H])[H])c([H])c([H])c([H])c12,149.047678464,0.0,18.0,0.0,11.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.72983969630867,0.0044762289238344,-27.241788380503,0.0,-4.48805131580567,0.0044762289238344,-31.586301506345,0.0043126009854597,-31.630638457769333,0.0042425821746307,-1.0236666666666667,0.5027149623129725,2.3636666666666666,1.8181378752265556,0.1056666666666666,0.1943098899524502,2.587333333333333,1.876484567837778,6.326666666666667,1.822970195404558,3.4516666666666667,8.60685682077571,-5.809333333333334,0.1766701257522999,-0.361,0.6937124764626913,-0.3866666666666667,1.2761697901663922,-0.5166666666666667,1.988110744735648,0.0681500866666666,0.0002189265041819,0.0348696133333333,9.626602325500406e-05,0.0231658,1.7448701957452966e-05,3960.5743333333335,32.880827321302725,888.752,0.0,1481.254,0.0,6330.580666666668,32.88030426156861,29.21033333333333,0.175525876534867,2.9810000000000003,0.0,4.968,0.0,37.159,0.1758095560542729,22.661666666666665,0.189215045208709,29.76233333333333,0.0005773502691903,40.891,0.0,93.315,0.1893039883362188,-0.3936903999999999,0.0020613313052491,-0.2619862666666666,0.0025151759229392,0.1317041333333333,0.0004954755527101,-0.3278383333333333,0.0022860507875664,4211.359402,2.2995370960210697,101.60192166666668,0.0365644339397349,-513.6785378806456,0.0044426549813375,-510.37802083227416,0.0,-3.30051704837147,0.00444265498133,-0.7915237958239604,0.4691354946013192,2.4563079868296698,1.6217564468104424,0.0782247667686398,0.1948164980113833,2.5846458666789918,1.693121705086346,0.0676505816630593,0.0006672158006353,0.0318357045072099,0.0001789488196202,0.0217352239214079,0.000151379628596,-48.46993505832052,0.0020031663599707,585.3833533564812,0.1363901554407766,-1857.8772755756156,0.1307851125987632,807.2942024594648,0.0252590823282134,-0.3122431778818487,0.001647258878288,0.0253349452985249,0.0030858433742437,0.3375781231803738,0.0015513851264642,9.185973341110424,3.583853853786666,[H][O][C][=N][O][C][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][Ring1][=N],"InChI=1S/C8H7NO2/c1-5-3-2-4-6-7(5)11-9-8(6)10/h2-4H,1H3,(H,9,10)",[H]Oc1noc2c(C([H])([H])[H])c([H])c([H])c([H])c12
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277497,[H]Oc1nsc(N([H])c2c([H])nc([H])c([H])c2[H])c1C#N,218.026231812,0.0,21.0,0.0,15.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.297617291209,0.002952294995954,-35.83792439179499,0.0,-5.459692899414009,0.0029522949959561,-41.14475066862567,0.0028208374725126,-41.19839900944266,0.0028541542968925,-1.16,1.0990363961216207,0.7643333333333334,0.3106144448240187,1.9983333333333333,2.81261023487673,3.0716666666666668,1.9869968126127768,12.967,2.7464225821967023,11.239333333333336,9.58756227272258,-15.507,9.10892633629233,-3.71,6.355075687983582,-5.565,0.4252752050143527,2.54,6.363113153166459,0.03996335,0.0009122096891066,0.0111612833333333,0.0007758931538126,0.008936932,0.0008047139905351,6395.910000000001,26.27976991908396,888.752,0.0,1481.254,0.0,8765.916666666666,26.280092167519346,43.01266666666667,0.1918080637859979,2.9810000000000003,0.0,4.968,0.0,50.961666666666666,0.1918080637859979,38.51166666666666,0.063216559012126,32.37566666666667,0.1322132116444233,42.025,0.0,112.91266666666668,0.0704367328411413,-0.3826951999999999,0.0045256086430445,-0.2835832,0.0015967794431291,0.0991119999999999,0.0029288536614177,-0.3331392,0.0030612315381231,8368.767237333333,0.4290654617323134,145.31344033333335,0.0085201439150533,-1038.139792056969,0.0033939769514383,-1034.236126642502,0.0,-3.903665414467393,0.0033939769516514,-1.43869927202999,1.228639650854628,0.8618226421441243,0.2258447793186297,2.0799264491038114,2.82929445737104,3.362957642406595,1.8191410250107067,0.0391963976833574,0.0002665228229721,0.0106076293333516,0.0006199797620464,0.008546078578126,0.0007169644482502,-79.2176860867905,0.0002618238583693,1006.4974789521308,10.215428584522668,-3415.4295031069773,20.86251554150948,1450.0215405766214,10.651584665458934,-0.3062258325565739,0.0017270587554112,0.0045058267543383,0.0017747009457259,0.3107316593109123,4.92449643902942e-05,8.45544347417296,2.6969762768,[H][O][C][=N][S][C][Branch2][Ring1][#Branch1][N][Branch1][C][H][C][=C][Branch1][C][H][N][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][H][=C][Ring1][P][C][#N],"InChI=1S/C9H6N4OS/c10-4-7-8(14)13-15-9(7)12-6-2-1-3-11-5-6/h1-3,5,12H,(H,13,14)",[H]Oc1nsc(N([H])c2c([H])nc([H])c([H])c2[H])c1C#N
277841,[H]On1c(=O)c(=O)n([H])c2c(Br)c(Cl)c(Cl)c([H])c21,323.87040941600014,0.0,19.0,0.0,16.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-49.88721538979467,1.3731246740465584e-06,-45.05467807757,0.0,-4.832537312224671,1.373124673651284e-06,-49.77006157439666,6.158417376913708e-06,-49.828017354304,2.200617146158372e-06,4.146999999999999,0.0017320508075688,-0.9943333333333334,0.002886751345948,0.2823333333333333,0.0025166114784235,4.275,0.0,-15.850666666666667,0.0005773502691903,1.263,0.0190787840283388,9.464666666666666,0.0267644042215275,5.235666666666667,0.0132035348802255,7.021666666666667,0.0089628864398323,6.386,0.0271845544381366,0.0145683966666666,1.7009801096252129e-07,0.009018005,8.714287119436753e-07,0.0055701263333333,3.442271537159396e-07,7353.412666666667,2.122709903244496,888.752,0.0,1481.254,0.0,9723.418666666666,2.122709903245262,46.87266666666667,0.003055050463308,2.9810000000000003,0.0,4.968,0.0,54.821666666666665,0.0030550504633023,44.702333333333335,0.0179257728796614,34.05566666666667,0.0005773502691893,43.22,0.0,121.978,0.0173493515729059,-0.4161842666666666,1.887123030786707e-05,-0.3194408,4.704083332594671e-05,0.0967434666666666,4.156565088300753e-05,-0.3678125333333333,2.924745003127888e-05,10104.4748,0.0082995346254304,156.885262,8.248636250174089e-05,-4135.12893463696,6.394704803976154e-06,-4131.701616577489,0.0,-3.4273180594724786,6.394704635759527e-06,2.542647411554817,0.0013727448034428,0.2012352307675011,0.0078248506524398,-0.7731412943089963,0.0047798748798389,2.6652119737638458,0.0014387876883468,0.0140500256549285,4.036156946549456e-07,0.0076453832523408,8.478512199237247e-07,0.0049512235361037,3.404165728702939e-07,-168.40765719860772,0.0003584057016251,1723.296445720841,0.0440307122724337,-9155.335017715446,0.087862809670666,3465.329154125257,0.0441935918632749,-0.3110233786334488,2.028143156792986e-05,-0.0177252463023225,5.5650327274732574e-05,0.2932981323311263,5.585790554372488e-05,7.981052798115211,2.6325251688533315,[H][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][H][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][Ring1][P],"InChI=1S/C8H3BrCl2N2O3/c9-4-5(11)2(10)1-3-6(4)12-7(14)8(15)13(3)16/h1,16H,(H,12,14)",[H]On1c(=O)c(=O)n([H])c2c(Br)c(Cl)c(Cl)c([H])c21
277842,[H]On1c(=O)c(=O)n([H])c2c(Br)c([H])c(Br)c([H])c21,333.8588661880001,0.0,19.0,0.0,15.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-45.37261778477634,6.528225769488672e-07,-40.531449942818,0.0,-4.841167841958334,6.52822573680972e-07,-45.24743730545433,7.471247198323654e-06,-45.303448550603,7.189780334971799e-06,2.579,0.0115325625946708,-0.2983333333333333,0.0160727512683215,0.3759999999999999,0.0766028720088222,2.6243333333333334,0.0011547005383791,-24.226333333333333,0.4539089482851535,8.146666666666667,0.1004307389862948,5.646666666666667,0.1037994861901215,-6.515333333333333,1.2194442723361052,1.115,0.5376736928658497,18.57933333333333,0.3514062226730392,0.0127830766666666,5.61990510003073e-07,0.008265113,4.531004303651886e-08,0.0050196169999999,8.001874775315302e-08,6663.305666666666,3.698447286813212,888.752,0.0,1481.254,0.0,9033.311666666666,3.698447286812989,43.38433333333334,0.0096090235369315,2.9810000000000003,0.0,4.968,0.0,51.333333333333336,0.0096090235369315,40.199666666666666,0.0295691280448623,34.37566666666667,0.0005773502691893,43.31,0.0,117.88566666666668,0.0295691280448643,-0.4200395333333332,2.5064184274282685e-05,-0.3197670666666666,5.071018964010408e-05,0.1002724666666666,3.4478447374169954e-05,-0.3699032666666666,3.609561376860847e-05,9162.361715,0.0213163341832599,150.76299466666666,0.0001122155663634,-5789.534697187663,2.0118659270051307e-05,-5786.083981790926,0.0,-3.45071539673548,2.011865926277493e-05,3.339852611801424,0.0090498706582214,0.556096660583217,0.0194475214990488,0.5006728260707435,0.0729915129199983,3.423213433486716,0.000956689746222,0.0118171458557491,4.813960523931268e-07,0.0074708906954699,1.7528016128832786e-07,0.004577180271857,4.960648544740521e-08,-195.73272228191215,0.0004954600369574,1656.594417179483,0.0291112509096884,-11334.865085965424,0.0571211167896173,4084.480481880855,0.028516750508795,-0.3118390302043989,2.8855362557421592e-05,-0.0139587828744894,5.976719366838955e-05,0.2978802473299094,5.900450113034007e-05,8.105738562193098,2.7285541994533338,[H][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][Ring1][P],"InChI=1S/C8H4Br2N2O3/c9-3-1-4(10)6-5(2-3)12(15)8(14)7(13)11-6/h1-2,15H,(H,11,13)",[H]On1c(=O)c(=O)n([H])c2c(Br)c([H])c(Br)c([H])c21
277844,[H]On1c(=O)c(=O)n([H])c2c(Cl)c(Cl)c(Cl)c([H])c21,279.920924996,0.0,19.0,0.0,16.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-50.35868274942767,1.0668788989406729e-06,-45.488863841297,0.0,-4.869818908130671,1.066878901456801e-06,-50.24120931495833,4.156723341740374e-06,-50.298024622098005,6.3530537848392295e-06,-3.4820000000000007,0.0,1.0326666666666666,0.0040414518843273,0.1159999999999999,0.0101488915650922,3.6346666666666665,0.0011547005383794,-18.88133333333333,0.0205507501890638,11.812,0.0269072480941474,6.246,0.0155241746962596,0.2956666666666667,0.057500724633115,0.0263333333333333,0.0440719109335337,12.635333333333334,0.0040414518843274,0.0205775466666666,5.621684207912427e-07,0.009344322,2.445138032916368e-07,0.0064262006666666,1.6102898288518174e-07,7187.552333333333,2.6054063662574527,888.752,0.0,1481.254,0.0,9557.558666666666,2.6056120842007293,46.49100000000001,0.0098488578017987,2.9810000000000003,0.0,4.968,0.0,54.440333333333335,0.0100166528008786,43.25933333333333,0.0177857620959408,33.535,0.0,42.783,0.0,119.578,0.0175783958312388,-0.4122676,1.3201136314739884e-05,-0.3145994333333333,6.52618060839057e-05,0.0976681666666666,6.083751583795831e-05,-0.3634334999999999,3.593786304164022e-05,9398.812523,0.0206997186456911,150.24758166666666,0.0001704621169886,-2021.2802451409443,1.7535772993412146e-05,-2017.8330945697169,0.0,-3.4471505712275907,1.753577340263215e-05,-2.5082773477703246,0.0013409867337487,0.780424381017577,0.0022337869618232,0.0814866272905521,0.0082591740965552,2.6281562751841547,0.0017886304767935,0.0202246488842616,1.2767063592157108e-06,0.0086004849234205,2.273933879719315e-07,0.0060519599613455,1.3003537980937178e-07,-120.59836767362522,0.0001131862035076,1441.709037544703,0.0128699091072862,-5645.936576650815,0.0264209256179692,2303.5570464534258,0.0135156358101977,-0.3112732749286391,1.952769694583468e-05,-0.0172032327155025,6.87615932237634e-05,0.2940700422131365,7.12732547828866e-05,8.002057546678545,2.6576875504333333,[H][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][H][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][Ring1][P],"InChI=1S/C8H3Cl3N2O3/c9-2-1-3-6(5(11)4(2)10)12-7(14)8(15)13(3)16/h1,16H,(H,12,14)",[H]On1c(=O)c(=O)n([H])c2c(Cl)c(Cl)c(Cl)c([H])c21
277846,[H]On1c(=O)c(=O)n([H])c2c(Cl)c([H])c(Cl)c([H])c21,245.959897348,0.0,19.0,0.0,15.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.31644150810333,8.800554342354598e-07,-41.399821470272,0.0,-4.916620037831332,8.800554368220092e-07,-46.19065028004366,6.49121142385145e-06,-46.24415734376733,3.406000898514231e-06,-4.431333333333334,0.0075055534994659,-0.0923333333333333,0.0056862407030772,-0.5993333333333334,0.0327159492195065,4.473333333333334,0.0023094010767582,-18.453666666666667,0.0620671679177752,-10.241666666666667,0.0060277137733406,7.453666666666666,0.0090737717258767,-4.007333333333333,0.2350007092187878,-1.37,0.0907028114228,11.0,0.0667008245826091,0.0219803766666666,2.205137939752042e-06,0.0123541,2.55147016443578e-07,0.0079089216666666,3.099747301529296e-07,6320.043666666667,2.105921730105919,888.752,0.0,1481.254,0.0,8690.049666666666,2.105921730105893,42.56733333333333,0.0075055534994666,2.9810000000000003,0.0,4.968,0.0,50.516,0.0078102496759043,37.23466666666667,0.0208406653764532,32.986,0.0,42.394,0.0,112.615,0.0209523268397569,-0.4109280333333333,1.4915204770103313e-05,-0.3092706666666666,9.266036549318372e-05,0.1016573666666666,8.269881095477393e-05,-0.3600994,5.1907899206192006e-05,7848.455706333334,0.0108403390320999,137.52420099999998,7.361385738566324e-05,-1561.8372752662742,6.323754382988e-06,-1558.346937775383,0.0,-3.490337490891079,6.3237544151239e-06,-3.4890998268183577,0.0056876000829742,-0.0436622706488022,0.0036500728269233,-0.4715175908354581,0.0263038370839069,3.5211562181243354,0.0022684338740202,0.0218614030083619,2.225032138974535e-06,0.0122565693948665,2.0589907621060762e-07,0.0078535350746111,3.044424752906071e-07,-100.1210080963956,0.0004484186536498,1179.3129014345125,0.0377369994402924,-4487.578073427031,0.0757246123031868,1846.5598259572923,0.0384450385641429,-0.311120887998253,8.114671305549473e-06,-0.0125538024074441,8.615792065936887e-05,0.2985670855908089,8.803718174447346e-05,8.124428392845738,2.766239267313333,[H][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][Ring1][P],"InChI=1S/C8H4Cl2N2O3/c9-3-1-4(10)6-5(2-3)12(15)8(14)7(13)11-6/h1-2,15H,(H,11,13)",[H]On1c(=O)c(=O)n([H])c2c(Cl)c([H])c(Cl)c([H])c21
277848,[H]On1c(=O)c(=O)n([H])c2c([H])c(Cl)c(Cl)c([H])c21,245.959897348,0.0,19.0,0.0,15.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-46.31474003394767,1.993149359179495e-07,-41.399821470272,0.0,-4.914918563675664,1.993149449078989e-07,-46.18888722444467,4.1201051929375705e-06,-46.24237523048467,7.694192063106953e-07,3.495,0.0,-0.7293333333333334,0.0025166114784235,-0.156,0.0121243556529821,3.573333333333333,0.0005773502691895,-25.900666666666663,0.0111504857891168,-7.134666666666667,0.0077674534651541,13.585666666666668,0.0155026879389781,1.7493333333333334,0.0569766033853663,0.3076666666666666,0.0371124417592447,12.315,0.0062449979983983,0.0333045333333333,1.288733228105614e-06,0.0095127319999999,3.414571715209e-07,0.0073992986666666,1.6622374479406458e-07,6310.793999999999,1.1782100831338411,888.752,0.0,1481.254,0.0,8680.801,1.178210083134692,42.539,0.0030000000000001,2.9810000000000003,0.0,4.968,0.0,50.488,0.0030000000000072,37.282,0.0104403065089057,32.899,0.0,42.394,0.0,112.575,0.0104403065089001,-0.4061831666666666,1.1893415545303025e-05,-0.3095968666666666,2.10514449227304e-05,0.0965863,1.130000000000575e-05,-0.35789,1.615270875111966e-05,7853.840953,0.0057239183257752,137.57185533333333,8.708807802545702e-05,-1561.832849057987,3.988865127317487e-06,-1558.346937775383,0.0,-3.485911282604017,3.988864851786819e-06,2.54424376970072,0.0013160937318829,-0.762185857434584,0.0011257718582304,-0.1124062076203244,0.0097662054713258,2.6583459925394486,0.0012036723736996,0.0334370719743236,1.4623207713920812e-06,0.0090818253520653,2.9711074843535535e-07,0.0071420068726173,1.5712588916955609e-07,-100.1233246271297,0.0001990130953866,1174.4932338508486,0.0143192465663926,-4478.2431113918365,0.0278074759487367,1842.0511470220608,0.0136878373847824,-0.3061219345782994,1.4697264994211257e-05,-0.0124981215107659,1.4642166242318691e-05,0.2936238130675335,6.008492145765825e-06,7.989915026905881,2.62824844382,[H][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][Ring1][P],"InChI=1S/C8H4Cl2N2O3/c9-3-1-5-6(2-4(3)10)12(15)8(14)7(13)11-5/h1-2,15H,(H,11,13)",[H]On1c(=O)c(=O)n([H])c2c([H])c(Cl)c(Cl)c([H])c21
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279726,[H]SC(=S)OC([H])([H])[H],107.970356748,0.0,9.0,0.0,5.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-16.863469441098335,4.994493189245981e-07,-15.221044489653996,0.0,-1.642424951444336,4.994493198103569e-07,-16.799614272175003,1.1400234664154911e-05,-16.837628214251335,2.0591813826342803e-05,-1.5033333333333332,0.0327159492195064,0.5753333333333334,0.3698125651371696,0.045,0.64604102036945,1.7220000000000002,0.0026457513110646,7.214333333333333,0.0391066916694996,0.4303333333333333,0.4970677351562192,-4.460333333333334,4.416978303470975,0.3566666666666667,0.6548895581190262,1.17,3.3246652463067616,-2.7543333333333333,4.416934721425407,0.1439537999999999,4.104680255515564e-05,0.08788079,1.1819039724103604e-05,0.0551361966666666,7.795077506563232e-06,2233.680333333333,6.290997721612336,888.752,0.0,1481.254,0.0,4603.686666666667,6.291053117986992,14.880666666666665,0.0095043849529222,2.9810000000000003,0.0,4.968,0.0,22.829666666666668,0.0095043849529208,12.833333333333334,0.0674190873071814,27.239666666666665,0.0005773502691885,39.934,0.0,80.007,0.0669552089086406,-0.3797969,5.016203743866075e-05,-0.2924259,2.844011251734052e-05,0.0873709999999999,2.7641273487307703e-05,-0.3361114,3.831174754561376e-05,1868.137904,0.0145033849496347,69.70933533333333,0.000211363036823,-949.7895728967084,2.4830126523367685e-05,-948.5267065573516,0.0,-1.2628663393567194,2.483012652382017e-05,-1.1070710067524845,0.024851004851896,0.4418510036668711,0.2834361885657893,0.0363830990517628,0.4937904836944615,1.2801093325475714,0.002492448587804,0.1326907329536867,0.0028260692374413,0.066507904866765,0.0008288524939317,0.0447433453975505,1.0340538883502868e-05,-51.94222961843269,0.0003147634707913,279.59632552723974,0.018417080897918,-1864.2140293475225,0.0366890319694257,686.7727412074497,0.0186094814226658,-0.3107207123244207,4.17917885498866e-05,0.0218829236396642,2.3342635893487343e-05,0.332603635964085,3.2955018854223696e-05,9.050610579673103,2.3774872294,[H][S][C][=Branch1][C][=S][O][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C2H4OS2/c1-3-2(4)5/h1H3,(H,4,5)",[H]SC(=S)OC([H])([H])[H]
279733,[H]SC(=S)S[H],109.93186306399998,0.0,6.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,-12.864758753379666,0.0028893823619432,-12.019632510442998,0.0,-0.8451262429366692,0.0028893823619436,-12.8347851199895,0.0026509881284136,-12.8707898036305,0.0025804958689584,-0.6761666666666667,0.6302930799768205,-2.8826666666666667,0.8056641152904022,0.3116666666666666,0.5442773802636544,3.0926666666666667,0.7090482823240366,2.6215,2.1132567047095816,-1.6916666666666669,2.0556081014304906,-3.3676666666666666,1.6143819457199915,-0.096,0.4681461310317538,0.589,0.973999383983378,0.7461666666666668,0.9108208202861124,0.1165066999999999,0.0008822261728151,0.1143763333333333,0.0012053114031928,0.0577119416666666,9.866657335018e-05,1662.001,85.81144105537444,888.752,0.0,1481.254,0.0,4032.007,85.81144105537447,11.779000000000002,0.1828266938934239,2.9810000000000003,0.0,4.968,0.0,19.72833333333333,0.1826731142414418,8.875333333333334,0.7059837580756844,26.91283333333333,0.5574224310759909,39.99,0.0,75.77816666666666,0.1493042754467109,-0.3819773999999999,0.001469030992185,-0.3141918999999999,5.641127546865945e-05,0.0677854833333333,0.0014152622858207,-0.3480846666666666,0.0007614995276864,1902.6982835,1.749015306732214,73.03558033333333,0.0193017762256921,-1233.4370444756123,0.0019075082149661,-1232.7188706535296,0.0,-0.7181738220831827,0.0019075082148958,-0.5476964474814962,0.3409513209679313,-2.490386420144642,0.6056544105999085,0.2689419490673206,0.460680340393473,2.627173985170888,0.5495730133248139,0.1150003348200345,0.0013581615129129,0.1025380085802715,0.00657994082359,0.0541733652851611,0.0022059694137329,-60.46212473658122,0.0015995564003249,252.4192952644084,0.2013460348865901,-2204.3585806917763,0.4345634803141329,778.9654049737559,0.2328462264128094,-0.3123874663932384,0.0006031996034681,-0.0098373371158205,0.0002294840779789,0.3025501292774178,0.0003747583908356,8.232812587819527,1.8445379011766665,[H][S][C][=Branch1][C][=S][S][H],"InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)",[H]SC(=S)S[H]
280018,[H]SC([H])([H])C([H])([H])N([H])[H],77.029920224,0.0,11.0,0.0,4.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-13.995451775974669,0.0014584497544825,-12.093253121962992,0.0,-1.902198654011672,0.0014584497544824,-13.898979822299331,0.001390817976062,-13.934852960753332,0.0013497964085104,-0.7199999999999999,1.3567545835559207,-1.2073333333333334,1.651106396733213,0.711,1.2176419835074677,2.514666666666667,0.5346721737039748,-3.574666666666667,1.8142825946729837,-3.919666666666666,2.796886185266275,2.443,2.148890178673633,0.4896666666666669,4.087186970684523,1.09,2.9408636486583326,1.1313333333333333,0.388502681243429,0.6965104999999999,0.2519833150498461,0.0906857233333333,0.0186498954968394,0.0829023766666666,0.0113117539311564,1921.634,69.06524243785725,888.752,0.0,1481.254,0.0,4291.640333333334,69.06475211953865,13.508666666666665,0.1096555212168244,2.9810000000000003,0.0,4.968,0.0,21.457666666666665,0.1096555212168215,11.265333333333333,0.6382925139254996,25.309,0.0937923237797213,38.927,0.0,75.50133333333333,0.5623027061408562,-0.3707096666666666,0.0017751183350225,-0.2049594666666666,0.0025358476971879,0.1657502,0.0012292584471949,-0.2878345666666665,0.0021007676128818,1331.919823,1.5211626078829208,57.02510833333334,0.0341882277155983,-533.0940850017117,0.0013720257005576,-531.6079934557971,0.0,-1.4860915459146329,0.0013720257005636,-0.3743226940868347,1.0796787401546082,-0.8038241085188284,1.3476843681382866,0.6160818278493626,0.8552598986366172,1.869301720696941,0.4697943069124242,0.642273776686962,0.2163797363165329,0.0763196191927835,0.0132964228833593,0.0704889617810576,0.0083683862775701,-32.610063176529664,0.001188859500015,165.5991797476783,2.658189310243656,-1060.0128523494684,5.357583928600858,393.93387554475584,2.6975801300101154,-0.3103279362689432,0.0033427789532688,0.1075285736694616,0.0039727743421717,0.4178565099384049,0.0052508195534648,11.370460634537912,4.51029499228,[H][S][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][N][Branch1][C][H][H],"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",[H]SC([H])([H])C([H])([H])N([H])[H]
280197,[H]SC([H])([H])c1c([H])c([H])c(Cl)c(Cl)c1[H],191.956726552,0.0,16.0,0.0,10.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.39275743622533,0.00015104662554,-27.025478323495,0.0,-3.367279112730335,0.0001510466255399,-30.27679102081733,0.0001464360844207,-30.324933820414333,0.0001479391097604,-0.7143333333333333,0.0715005827482079,-0.7859999999999999,0.7685024398139539,2.022,0.7024250849734797,2.358,0.7569299835519795,-9.919666666666666,0.2129233038756761,-2.983,2.8884734722686995,7.471333333333334,0.6672603190159997,-3.98,1.334656510117865,-0.7513333333333335,2.022610771585412,2.4483333333333337,0.466375742651066,0.05291117,0.0004993522087665,0.0148376033333333,0.0001291469431823,0.0123468433333333,6.923978649110177e-05,4677.611666666667,0.8891098544796212,888.752,0.0,1481.254,0.0,7047.618,0.8887637481351625,30.92,0.0034641016151363,2.9810000000000003,0.0,4.968,0.0,38.869,0.0034641016151409,28.176,0.0026457513110634,31.48866666666667,0.0050332229568459,41.66,0.0,101.32533333333332,0.0032145502536647,-0.3820636666666666,0.0001089073153343,-0.2650744666666667,3.9698908465245934e-05,0.1169892,0.0001484925250643,-0.3235691,3.469769444789817e-05,5971.949421666667,0.9702244088788036,123.50931,0.0098329039962817,-1588.2397685005103,0.0002107429219403,-1585.550880661336,0.0,-2.6888878391745643,0.0002107429219487,-1.2567448020081964,0.053278598278279,-0.7967514911855398,0.5272161784489758,1.530802900254,0.6504200876697798,2.203175271518933,0.5091530379060961,0.04872483310358,0.0020153895476454,0.0131829553354227,7.64586526945468e-05,0.0111335963128274,6.656852045261695e-05,-87.70685814272883,7.458393043883108e-05,730.7559744304881,0.350566125476126,-3637.4122959176952,0.711170584839208,1406.132223634405,0.3607022747038503,-0.3148245542742753,0.0009704271741509,0.0304706789385286,0.0001870080434531,0.3452952332128041,0.000835570353095,9.395966709046895,3.1834399168800003,[H][S][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][H],"InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2",[H]SC([H])([H])c1c([H])c([H])c(Cl)c(Cl)c1[H]
280198,[H]SC([H])([H])c1c([H])c([H])c(Cl)c([H])c1Cl,191.956726552,0.0,16.0,0.0,10.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.39539577640467,6.751743161373995e-07,-27.025478323495,0.0,-3.369917452909674,6.751743157511808e-07,-30.27936245081467,5.8895078326588745e-06,-30.327223944420336,8.128085251704346e-06,-0.6030000000000001,0.0768635154023025,0.295,0.6371412716187832,-0.4010000000000001,1.6651522452917031,1.6526666666666667,0.0035118845842841,-6.530666666666666,0.3493198152600759,5.557333333333333,1.180000141242929,3.055,3.7067671898839287,0.642,3.956728320216084,1.345666666666667,4.193423462200465,3.4756666666666667,3.700606076487112,0.0498660566666666,6.7537974750012e-05,0.0157969433333333,9.149952641042484e-06,0.01284687,4.388633044581651e-06,4608.264666666667,0.7624371012310357,888.752,0.0,1481.254,0.0,6978.271,0.7629914809483135,30.879,0.002000000000002,2.9810000000000003,0.0,4.968,0.0,38.828,0.0019999999999997,27.627,0.0078102496759047,31.44533333333333,0.0005773502691898,41.66,0.0,100.733,0.0078102496759123,-0.3780813666666666,1.4450720858653194e-05,-0.2661842333333333,3.889374414133694e-05,0.1118971666666666,4.260766754157292e-05,-0.3221328,2.0190096582228863e-05,5962.487187333333,0.027366080104888,123.409427,0.000284828018284,-1588.2442453002552,1.0821586421183182e-05,-1585.550880661336,0.0,-2.693364638919169,1.0821586309530367e-05,-0.1438337556408037,0.0544737809183544,-0.2158799370172216,0.4626605683559206,-0.4153527102365615,1.1461541372092916,1.1226159753199445,0.0026103734113126,0.0449592592814666,4.659621706178272e-05,0.015624494840003,8.842756529182386e-06,0.0125637655666867,4.8325044694709324e-06,-87.70642665125332,0.0001225041222416,735.3323395554535,0.011987176559464,-3646.414839687732,0.0240738327112417,1410.55376249062,0.0120879104004987,-0.3128874904506216,2.5023837353816308e-05,0.0299978838724403,5.682122505078302e-05,0.3428853743230619,6.218233774810263e-05,9.330391074854568,3.0448785610333338,[H][S][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][Cl],"InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2",[H]SC([H])([H])c1c([H])c([H])c(Cl)c([H])c1Cl
280199,[H]SC([H])([H])c1c([H])c([H])c(Cl)c([H])c1[H],157.995698904,0.0,16.0,0.0,9.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.342275201646668,1.05399189267544e-05,-22.936435952470003,0.0,-3.4058392491766702,1.0539918926185337e-05,-26.218167846230333,8.041811874211697e-06,-26.263376773105666,3.244190174189908e-05,-2.02,0.0909670269933012,-0.0486666666666666,0.9150963519396924,0.8530000000000001,2.4791734509711096,3.077,0.002,-1.026333333333333,0.4203871231773557,0.3496666666666667,2.178178673418077,3.9003333333333337,1.044243426282078,-1.9963333333333333,5.8837532522475255,-2.3146666666666667,2.2056260638044094,-2.874,0.7507482933713536,0.1262159333333333,0.0002205550800442,0.0166162333333333,3.228689104415204e-06,0.0158716599999999,1.7465397218557678e-05,3955.3216666666663,6.32716558447261,888.752,0.0,1481.254,0.0,6325.327666666667,6.327165584472587,27.10966666666667,0.0090737717258766,2.9810000000000003,0.0,4.968,0.0,35.05866666666667,0.0090737717258791,23.81266666666667,0.0715145672806136,30.26233333333333,0.0005773502691903,41.075,0.0,95.15033333333334,0.0718424201522597,-0.3758554,6.349803146580251e-06,-0.2501842999999999,6.013185511853115e-05,0.1256711,5.460988921432347e-05,-0.3130197999999999,3.290167169004941e-05,4776.2684076666665,0.0466920161730038,111.09233433333333,0.0004932791636931,-1128.790353899161,2.9523044103632267e-05,-1126.0647238670022,0.0,-2.725630032158809,2.9523044004996057e-05,-1.8318230191523877,0.0641216258888997,-0.023359315624873,0.6315758104447681,0.5989666381953567,1.6949892097348358,2.4287597503840392,0.0007196707082143,0.1123149670701859,0.0002085241820553,0.0157341332268526,7.55425919190025e-06,0.0152540448108077,2.0300749258629108e-05,-67.22666723831216,0.0001863142556601,539.4672019117824,0.0174049179266679,-2621.0671886882683,0.0349238731084867,1020.0443623204764,0.0174074212214285,-0.3175092879354121,0.0003221432711147,0.0398270630658861,9.146825008915356e-06,0.3573363510012983,0.0003134140684784,9.72362238163673,3.41968657054,[H][S][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2",[H]SC([H])([H])c1c([H])c([H])c(Cl)c([H])c1[H]
280200,[H]SC([H])([H])c1c([H])c([H])c(F)c([H])c1[H],142.025249444,0.0,16.0,0.0,9.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.52249728116867,1.5854838520244189e-06,-23.073250781747003,0.0,-3.4492464994216707,1.585483850899451e-06,-26.39727335943,7.570084074105602e-06,-26.440859465996,2.5688418426513705e-05,0.7066666666666667,0.039929103838345,-1.4063333333333334,0.549196989552322,0.691,0.8074781730796196,1.896,0.006,-13.531,0.1576959099025716,-5.377,1.19226800678371,6.357666666666667,3.873227895868424,1.801,2.447268477302807,2.7413333333333334,1.308686491614143,7.173333333333333,3.7210133476424576,0.1288544,0.0001289425841217,0.0227576099999999,8.612682508951378e-06,0.0212471399999999,2.159367499986994e-05,3635.878666666667,5.224479431803074,888.752,0.0,1481.254,0.0,6005.884999999999,5.223908977001547,26.145,0.0078102496759078,2.9810000000000003,0.0,4.968,0.0,34.094,0.0078102496759091,21.34633333333333,0.0401538707142065,29.639333333333337,0.0005773502691903,40.749,0.0,91.73466666666668,0.040463975747983,-0.3778409333333333,3.2059683924377505e-05,-0.2518086,0.0001101645587292,0.1260323666666666,0.0001411337072897,-0.3148247666666666,4.006424008183701e-05,3849.5218610000006,0.0307997272235254,99.266444,0.0003372402704383,-768.4715991374646,4.668689884133447e-05,-765.6905456440062,0.0,-2.7810534934584816,4.668689887759586e-05,0.5814091864426342,0.0287610902082714,-0.9195430178169184,0.3654102501983678,0.460774770868907,0.5329987293924244,1.294161176406661,0.0048847481070697,0.1214561775480299,0.0001059347294166,0.0226054036411007,8.687258914410941e-06,0.0212149907633815,2.7281023916854125e-05,-53.97064404638753,0.0001586667489435,479.2306334159439,0.0459137955485967,-2004.588493515591,0.0898101347511897,810.8649489323307,0.0440873395756636,-0.3097073707492418,5.026133376623072e-05,0.0451962782425598,3.782132031992506e-05,0.3549036489918016,2.15358580696253e-05,9.65742515417551,3.429517142313333,[H][S][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][F][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2",[H]SC([H])([H])c1c([H])c([H])c(F)c([H])c1[H]
280202,[H]SC([H])([H])c1c([H])c([H])c([H])c([H])c1Cl,157.995698904,0.0,16.0,0.0,9.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.344265088811667,0.002121410771296,-22.936435952470003,0.0,-3.407829136341667,0.0021214107712949,-26.219984271019666,0.0020169609485018,-26.264614465415,0.0017048170784657,-1.863,1.1067307712357146,0.0796666666666666,0.8058227679417684,-1.382,0.7468554076928143,2.64,0.2252221125911043,0.4513333333333333,6.485279433712424,3.481,1.9607835168625831,-1.119,1.8262149380617825,-4.191666666666666,2.8798712355474043,1.325,1.9167678524015368,0.6676666666666667,5.111301823736624,0.0513818533333333,0.0010316706683982,0.03379429,6.394735647389825e-05,0.0222508066666666,0.0001859248010173,3839.931666666667,71.51131836523004,888.752,0.0,1481.254,0.0,6209.937999999999,71.51099906308094,26.96166666666667,0.0591636149447723,2.9810000000000003,0.0,4.968,0.0,34.910666666666664,0.0591636149447762,22.74266666666667,0.6315919041068621,30.11433333333333,0.0265581123827219,41.075,0.0,93.93233333333336,0.6578528204190792,-0.3717988333333333,0.0001875726614764,-0.2524223333333333,0.0022161165161907,0.1193764666666666,0.0020296562525051,-0.3121105666666666,0.0012013366944089,4775.720811666667,2.082491774684104,111.08366966666664,0.0233239845938378,-1128.7919330074296,0.0015050468108128,-1126.064723867002,0.0,-2.7272091404277035,0.0015050468105852,-1.3368533324702578,0.7457034034973569,-0.2614130860621385,0.5675658857788954,-1.062292986328375,0.4083346718391777,1.9167541398339645,0.0999609444398294,0.0467080343883078,0.0019583468320226,0.0307389904102701,0.0006023220411101,0.0202783938793204,5.877804009159513e-05,-67.2285235595012,0.0012457800057825,566.2901273957565,1.6602522971774476,-2674.669432891354,3.2207292641446488,1046.8243631899752,1.5604058476288634,-0.3113796594628392,0.002572763177199,0.0403162442841645,0.000133804007686,0.3516959037470038,0.0024438607253411,9.57013791522122,3.2484007850533336,[H][S][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][Cl],"InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2",[H]SC([H])([H])c1c([H])c([H])c([H])c([H])c1Cl
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280666,[H]Sc1c([H])c([H])nc2c([H])c([H])c([H])nc12,162.02516919200002,0.0,17.0,0.0,11.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-29.268984677893,7.995314594397287e-07,-25.065372747496,0.0,-4.203611930397005,7.995314602063073e-07,-29.141486182555337,7.725266587207867e-06,-29.185148255715,4.159272740713529e-06,-0.6599999999999999,0.0052915026221291,-0.6063333333333333,0.0241936630821654,0.3216666666666666,0.032129944496269,0.9523333333333333,0.0005773502691896,15.289666666666667,0.0644386012676671,-1.9603333333333333,0.3828346031033942,-10.18,0.3283839216526904,3.1653333333333333,0.3575644464055862,4.906,0.0987268960314261,-5.109333333333333,0.3921662062612403,0.0520713466666666,4.744263202367675e-06,0.0329696066666666,2.9746652472751907e-06,0.0201876,4.386342439898246e-07,3705.14,1.1695028858451448,888.752,0.0,1481.254,0.0,6075.146000000001,1.1695028858453238,28.448666666666668,0.0030550504633039,2.9810000000000003,0.0,4.968,0.0,36.39766666666667,0.0030550504633054,20.530666666666665,0.0105987420637246,30.222,0.0,41.141000000000005,0.0,91.89466666666668,0.0105987420637195,-0.3643023999999999,7.050531894781989e-06,-0.2937591333333333,1.037368465557537e-05,0.0705432666666665,6.205105424777168e-06,-0.3290307666666666,8.300803174066734e-06,5351.27675,0.0142981769119804,118.30467266666666,0.0001321602562458,-815.5829183021818,1.4290010366557278e-05,-812.4165143825038,0.0,-3.166403919677805,1.429001035575228e-05,-0.4271311750844795,0.0028483932676631,-0.283607770579922,0.0148168756605144,0.1387440305704399,0.0194334293216892,0.5315333616614967,0.0004592460453623,0.0510489319390198,4.350704466773822e-06,0.0318228074638165,3.0569500284247414e-06,0.0196028352522257,5.63824981051189e-07,-59.749912728881895,0.0002370392214654,637.2794092820665,0.0039095355508281,-2378.44481073635,0.0075101278030102,985.3407738639128,0.0037828571468593,-0.3071348161107186,6.7900463610331945e-06,-0.0086221506518565,6.192166204093664e-06,0.298512665458862,8.623767844654853e-06,8.12294754486728,1.9195810465733316,[H][S][C][=C][Branch1][C][H][C][Branch1][C][H][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][#C][Ring1][=Branch2],"InChI=1S/C8H6N2S/c11-7-3-5-9-6-2-1-4-10-8(6)7/h1-5H,(H,9,11)",[H]Sc1c([H])c([H])nc2c([H])c([H])c([H])nc12
280671,[H]Sc1nc(-c2c([H])c(Cl)c([H])c(Cl)c2[H])n([H])n1,244.95812352,0.0,19.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.80443595686034,0.0001568075633415,-36.242764414761,0.0,-4.561671542099336,0.0001568075633438,-40.675165593901,0.0001485623825234,-40.729098516090666,0.0001219620883654,-1.7926666666666666,1.0962081614973196,-0.9073333333333334,1.737903718084904,0.6583333333333334,1.624879790425536,2.9806666666666666,0.4939234083674649,-11.523666666666664,8.929599673744246,-3.196,3.633451802349936,6.324999999999999,4.912063110343758,3.106666666666667,3.0368438111521865,1.3843333333333334,2.693807961480056,5.198666666666667,4.0237664362302805,0.0249376033333333,8.497281055333491e-05,0.0078656676666666,2.5129777244062943e-05,0.0059835776666666,1.2026471316780088e-05,6204.352333333333,2.8036355564397337,888.752,0.0,1481.254,0.0,8574.358333333332,2.8036355564393465,40.639,0.0101488915650937,2.9810000000000003,0.0,4.968,0.0,48.588,0.0101488915650962,37.54166666666666,0.0549939390599793,33.586000000000006,0.0017320508075699,42.383,0.0,113.51133333333333,0.0569766033853692,-0.3882643999999999,0.0001934501744636,-0.2957196333333333,0.0005602577293829,0.0925447333333333,0.0007520642547903,-0.341992,0.0001850894918681,9094.216519,0.5532614221605678,151.80348366666666,0.0085890856517701,-1789.7785652109023,2.5041430000999505e-05,-1786.4137373727665,0.0,-3.36482783813608,2.5041430001011604e-05,-1.401113954758544,0.8362075082744196,-0.7237743557581382,1.4834250917972578,0.5029359930566252,1.3179937043361862,2.394015438560684,0.3870489536399972,0.0243475209054696,0.0005604648763232,0.0078407697467998,2.561502280856752e-05,0.0059734478268013,6.024578384693888e-05,-105.76269043615748,0.0004566060124686,1085.2979620963408,0.3759915279822438,-4615.832909498488,0.696219769594821,1846.5296038697625,0.3198321414661359,-0.3083224377659617,6.718630580359832e-05,-0.0060514630825103,0.0004777321345683,0.3022709746834513,0.0004124716007554,8.225216400501267,2.518271756626667,[H][S][C][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][H][N][Branch1][C][H][N][=Ring1][P],"InChI=1S/C8H5Cl2N3S/c9-5-1-4(2-6(10)3-5)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)",[H]Sc1nc(-c2c([H])c(Cl)c([H])c(Cl)c2[H])n([H])n1
280689,[H]Sc1nc(-c2c([H])c([H])c(Cl)c([H])c2Cl)nn1[H],244.95812352,0.0,19.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.80475042124467,0.0004229971335442,-36.242764414761,0.0,-4.561986006483669,0.0004229971335434,-40.675308428400335,0.0004318645732327,-40.728973000100005,0.0004132040469534,2.0323333333333333,0.2629949302426442,1.8326666666666669,0.1825413195233707,-0.3853333333333333,0.3736540289269384,2.792,0.0441701256507153,-1.1356666666666666,0.9147099722498566,-0.7146666666666667,2.6011136717439576,1.2126666666666666,1.3715620049175077,-0.2276666666666666,0.6878926757375262,-0.0173333333333333,0.6891917972040391,-0.0766666666666666,0.4598535998916757,0.04145915,0.0046915833067206,0.0075678349999999,5.605010637813298e-05,0.0063928233333333,7.910671454644908e-05,6187.269333333334,1.431051478226427,888.752,0.0,1481.254,0.0,8557.275666666666,1.4313910483634986,40.54733333333333,0.0155026879389774,2.9810000000000003,0.0,4.968,0.0,48.49633333333333,0.0155026879389787,37.505,0.16109314076024,33.05833333333333,0.1218209067990096,42.383,0.0,112.94666666666669,0.0395769293065198,-0.3954872333333333,0.000794205422629,-0.2770471333333333,0.0003194856856469,0.1184401333333333,0.0011133540197678,-0.3362671666666667,0.000237793551917,9095.579023,0.2461679082958149,151.81847366666668,0.0016553067187958,-1789.7720141657858,0.0009500914483347,-1786.4137373727665,0.0,-3.3582767930194373,0.0009500914482533,2.8564029469524126,0.2017015895053985,1.6438658879061545,0.2381363225899213,-0.5548136697201804,0.2434222368119504,3.3575360858629097,0.0282942440290417,0.0352393076097282,0.0019176878170664,0.0075943400050521,3.617308703848085e-05,0.0062485832439237,3.602631337044352e-05,-105.77306031433156,0.0002329228618252,1113.4560389768617,2.9727763437962333,-4673.226330197056,5.972643732257649,1875.781677425324,3.00099540689771,-0.3035208366450104,0.001126958899168,0.0184398105919257,0.0010943991781423,0.3219606472369363,0.0022212973395481,8.76099995622317,3.2229218441866667,[H][S][C][=N][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][Cl][=N][N][Ring1][S][H],"InChI=1S/C8H5Cl2N3S/c9-4-1-2-5(6(10)3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)",[H]Sc1nc(-c2c([H])c([H])c(Cl)c([H])c2Cl)nn1[H]
280691,[H]Sc1nc(-c2c([H])c([H])c(Cl)c([H])c2[H])c([H])s1,226.963018872,0.0,19.0,0.0,13.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.290746999801335,9.230117771710417e-06,-31.881826962945,0.0,-4.408920036856334,9.230117774112746e-06,-36.15666947881767,1.1596095139709184e-05,-36.20861944838,3.3976880382852606e-05,-0.1246666666666666,0.0400541300409,-0.2963333333333333,0.2322850260635268,0.0109999999999999,0.4068746735789781,0.5006666666666667,0.0056862407030773,-13.542,0.5350616786876073,-7.341333333333334,2.177439857569741,5.337666666666667,3.3630902951501813,0.8449999999999999,3.4827105822907534,3.544,2.154068940400933,8.204,3.870943425058031,0.0595884966666666,6.519846802903836e-05,0.0071268343333333,3.865467673300941e-06,0.0063707783333333,1.5420108084359565e-06,5745.111,0.8916316504031547,888.752,0.0,1481.254,0.0,8115.116999999999,0.8916316504024884,38.787,0.0060827625302951,2.9810000000000003,0.0,4.968,0.0,46.73633333333333,0.0055075705472889,34.42966666666667,0.0532666249478332,32.75633333333334,0.0005773502691893,42.152,0.0,109.338,0.0538423625038875,-0.3844701666666666,2.971621330751538e-05,-0.2788754333333333,4.347347850511938e-05,0.1055947333333333,7.297878687215727e-05,-0.3316727666666666,7.444684904952829e-06,9085.542407,0.0584997947778014,154.83708,0.0008045893362399,-1657.0708946226205,2.4036522267111653e-05,-1653.6527753281653,0.0,-3.418119294454906,2.4036522058601777e-05,-1.0264483461309557,0.061834203340088,-0.7321246133847472,0.3826426777779029,0.0761248874381438,0.6868547474648623,1.4177628416419552,0.005253750381765,0.0587457341855871,0.0007855046685692,0.0071016718618465,8.40016371549631e-06,0.0063489431475481,1.1905210746231335e-05,-98.14728388651808,0.0003140986188293,970.2493731556882,0.0583909616633243,-4204.9298889249485,0.1167278534015558,1675.7670677590531,0.0586021759270582,-0.2910618496495383,9.317195668073434e-05,0.0117600060971567,0.0001223233853234,0.302821855746695,0.0002149562471209,8.240206645465618,2.873380526626667,[H][S][C][=N][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][H][=C][Branch1][C][H][S][Ring1][P],"InChI=1S/C9H6ClNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)",[H]Sc1nc(-c2c([H])c([H])c(Cl)c([H])c2[H])c([H])s1
280699,[H]Sc1nc(-c2c([H])c([H])c([H])c(Br)c2[H])n([H])n1,254.946580292,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.28370550649067,0.0003145425788531,-31.719536280009,0.0,-4.564169226481671,0.0003145425788525,-36.14640964840233,0.0002973361773869,-36.198271462834334,0.0002672866043578,-1.0766666666666669,0.8740047673401636,2.845666666666667,1.7905921739283164,-3.745333333333333,2.724633247490996,5.264666666666667,2.180363348924516,-8.964666666666668,10.505208628739048,-4.419333333333333,3.5822217035428348,5.814333333333334,4.480070683966195,4.508666666666667,1.216484415573554,2.719,3.1190538629526743,3.1503333333333328,7.295471769072466,0.0418528466666666,0.0116623764544552,0.0069672389999999,0.0005886073828597,0.0059164453333333,0.0002290747659091,5536.593666666667,7.372020098544029,888.752,0.0,1481.254,0.0,7906.599666666666,7.372020098543718,37.104,0.0055677643628294,2.9810000000000003,0.0,4.968,0.0,45.053,0.0055677643628302,33.419999999999995,0.1016021653312567,33.230333333333334,0.1353895613898401,42.502,0.0,109.15266666666666,0.0984699615788059,-0.3867335999999999,5.352793663127878e-05,-0.2909261333333333,0.0005592042948094,0.0958074666666666,0.0005057626946833,-0.3388298333333333,0.0003063593369449,8238.761904666666,2.35338835354567,145.989627,0.0162412250769584,-3444.176385785825,5.5777914818035e-05,-3440.796102586203,0.0,-3.3802831996216205,5.577791477996648e-05,-1.748377334711914,0.6861893750893256,1.688811025300504,1.3833854817375566,-2.28756242272599,1.979136219916612,3.819369210388978,1.064420692687287,0.0314935108865004,0.0118737118991176,0.00667416233989,0.0005258585459484,0.0054102260753932,4.869498978668294e-05,-133.09216403195148,0.0005061437501412,1068.2034983990943,2.543156749479981,-6894.839607788318,5.253523812913799,2515.5622213591155,2.710737835711485,-0.3039203250102536,0.0003384720594438,0.0021664108793195,0.0005000457743739,0.3060867358895733,0.0001626131100719,8.329048604985536,2.607055298453333,[H][S][C][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][Br][=C][Ring1][#Branch2][H][N][Branch1][C][H][N][=Ring1][P],"InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)",[H]Sc1nc(-c2c([H])c([H])c([H])c(Br)c2[H])n([H])n1
280702,[H]Sc1nc(-c2c([H])c([H])c([H])c(Cl)c2[H])n([H])n1,210.997095872,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.75534479695767,0.0003543573278317,-32.153722043736,0.0,-4.601622753221669,0.0003543573278299,-36.617744148460666,0.0003448596098184,-36.66833938341933,0.0002744739504416,-3.250666666666667,0.655787567229917,1.9143333333333332,2.4525477229471675,0.5766666666666668,0.985709051055804,4.348,0.9612559492663748,-10.644,6.761880285837661,-4.596,6.439110808178409,5.522666666666667,4.759424790175104,-1.7956666666666667,3.41202232310009,0.868,1.0204474508763302,5.121,2.6941453190204867,0.0509079666666666,0.0111041103710713,0.0093904043333333,0.0006225514104797,0.0078809429999999,0.0002075512306661,5378.953666666666,4.1945717699585945,888.752,0.0,1481.254,0.0,7748.959666666667,4.194571769959064,36.69266666666667,0.0158219257150724,2.9810000000000003,0.0,4.968,0.0,44.64166666666667,0.015821925715072,32.108666666666664,0.052624455658309,32.444,0.1125877435603001,41.934,0.0,106.48666666666666,0.1625494796464553,-0.3834892666666666,0.0001762743411087,-0.2853407666666667,0.0006433281459203,0.0981484333333333,0.0007136336198171,-0.3344149999999999,0.0003084996596432,7602.357469,1.839995851843323,139.37714066666666,0.0146936631693272,-1330.3279410175649,4.521774962671943e-05,-1326.9275805784323,0.0,-3.4003604391327067,4.521774939595178e-05,-2.667646054253705,0.4966467547822183,1.684093181412533,1.9797359856235035,0.5308870568427961,0.9034400637432696,3.609344628196239,0.8903275382236482,0.0439337487529008,0.0121548426532998,0.0093970857186162,0.0006046514577798,0.0076673281719814,9.068681486088666e-05,-85.28668709860244,0.0006513432376658,885.1743381847097,1.2675174419379462,-3582.0688881275,2.5954813241008625,1451.863273237659,1.3292776954770635,-0.303527450549687,0.0002892559902678,0.0029796933542601,0.0005477055318832,0.3065071439039472,0.0002799857615627,8.34048849562787,2.670756278806667,[H][S][C][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][H][N][Branch1][C][H][N][=Ring1][P],"InChI=1S/C8H6ClN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)",[H]Sc1nc(-c2c([H])c([H])c([H])c(Cl)c2[H])n([H])n1
280704,[H]Sc1nc(-c2c([H])c([H])c([H])c([H])c2Br)n([H])n1,254.946580292,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.280588473524,0.0018703392704442,-31.719536280009,0.0,-4.561052193515006,0.0018703392704447,-36.14323940407834,0.0018464337364475,-36.194696818379335,0.0018179416800298,-3.5370000000000004,1.1660600327598916,4.297666666666667,2.0016246734423846,-2.1613333333333333,2.5867076242461837,6.572333333333333,0.8672498678773798,2.3113333333333337,8.628441941239062,2.838,3.0388923969104265,-3.608333333333333,5.563497491087179,-1.6053333333333333,5.1028988166858,4.298333333333334,2.170743267485433,1.2973333333333334,4.730755683115895,0.02860416,0.0005811813120705,0.0119206966666666,0.000942685447927,0.0085604476666666,0.0004838905057038,5500.645333333334,11.435362448709112,888.752,0.0,1481.254,0.0,7870.651666666666,11.43562312833606,36.98433333333333,0.0280059517483936,2.9810000000000003,0.0,4.968,0.0,44.93333333333334,0.0280059517483917,33.114666666666665,0.1774269802857916,32.684,0.117779454914684,42.502,0.0,108.30133333333332,0.0605750223552018,-0.3829601666666666,2.4332351578358904e-05,-0.2864701333333333,0.001590283299709,0.0964900333333333,0.0015660354859751,-0.3347151666666666,0.000807333644371,8245.518341333333,11.048429208878993,146.04388200000002,0.0878642679819209,-3444.1694585044884,0.004571728624919,-3440.796102586203,0.0,-3.3733559182851423,0.004571728624819,-2.953613563447553,0.9190390772523184,2.349704523663696,1.596133799535104,-1.2391571171495877,1.843687163230621,4.49879893105111,0.3214852125539014,0.0200688071168151,0.0005819286009862,0.011444117268015,0.0005160172448219,0.0074072221485022,0.0001664401172255,-133.09739674529536,0.0031954165268978,1142.7333385467423,8.965651731208357,-7044.236582168342,18.523441955728536,2590.441955620034,9.56568825333082,-0.3012819552784232,0.0001405256412743,0.0077717208769411,0.0019642592069806,0.3090536761553644,0.0018744538814026,8.409783203334085,2.6256288930466667,[H][S][C][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][Br][N][Branch1][C][H][N][=Ring1][P],"InChI=1S/C8H6BrN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)",[H]Sc1nc(-c2c([H])c([H])c([H])c([H])c2Br)n([H])n1
280707,[H]Sc1nc(-c2c([H])c([H])c([H])c([H])c2Cl)n([H])n1,210.997095872,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.75342970790967,0.0023805715734421,-32.153722043736,0.0,-4.599707664173671,0.0023805715734421,-36.61577286210633,0.0023882900301368,-36.66607162661433,0.002394198784151,-4.750333333333333,0.7382041271446081,1.176,1.8657901811297004,1.1776666666666669,1.2310833982039289,5.385333333333333,0.2137389373355572,-7.761666666666667,5.9529979282151055,-0.5713333333333335,5.504489834065764,4.402,3.655625391092473,0.9520000000000004,4.848149750162427,0.9623333333333334,0.9414055095086992,3.3593333333333337,3.4305698263310918,0.0437918133333333,0.0009810981555549,0.0126445233333333,0.000342375833892,0.0099472613333333,0.0003678272383406,5345.302333333333,6.781121760691555,888.752,0.0,1481.254,0.0,7715.308333333333,6.781121760692828,36.56366666666667,0.0255016339345812,2.9810000000000003,0.0,4.968,0.0,44.51266666666667,0.0255016339345758,31.877333333333336,0.0718076133382332,32.050999999999995,0.0857729561108871,41.934,0.0,105.86266666666668,0.0182300118851673,-0.3803673333333333,0.0005187018829089,-0.2816417666666667,0.0022943769662663,0.0987255999999999,0.0028116586439324,-0.3310045333333333,0.0008889842874501,7608.145812333333,8.599005314743014,139.42489033333334,0.073078106190098,-1330.322076265806,0.0053755080994559,-1326.927580578432,0.0,-3.3944956873737437,0.0053755080992588,-4.105573195008817,0.4798624861969011,0.907914543183316,1.4191488888049677,0.9541468757972936,0.9827307549783184,4.547319058916533,0.2801783048275121,0.0386990147800594,0.0012206808543371,0.0117412170958087,4.025996736600149e-05,0.0091198622507894,0.0001673444612388,-85.29102083857912,0.001198196584769,921.0244603383536,3.7748853503639928,-3653.990777726724,7.860549909113645,1487.9454714618778,4.092736496823698,-0.3003477164477364,9.655516035971495e-05,0.00748694716976,0.002756680796921,0.3078346636174966,0.0026779656557277,8.376612165561149,2.686461791839998,[H][S][C][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][Cl][N][Branch1][C][H][N][=Ring1][P],"InChI=1S/C8H6ClN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)",[H]Sc1nc(-c2c([H])c([H])c([H])c([H])c2Cl)n([H])n1
280732,[H]Sc1nc(-c2oc([H])c([H])c2[H])n([H])n1,167.01533278,0.0,16.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.467542994446333,0.0025666623323346,-27.458728352485,0.0,-4.008814641961337,0.0025666623323338,-31.351746001114,0.0025393917041426,-31.397207660043662,0.002542571178731,-3.764,1.0189882236807255,1.179,1.800777609811939,0.92,2.942583218874192,5.0023333333333335,0.1423598726233391,-2.853333333333333,7.177871852668682,4.58,1.6462952347619793,2.891666666666667,4.672114118183901,1.7443333333333335,6.314904617912556,-0.151,1.3620495585697312,-0.0383333333333333,3.631614700561354,0.118448,0.0015941170189167,0.01610052,4.66855020322151e-05,0.0141746099999999,1.3800532598418235e-05,4012.510333333333,5.6554218528181845,888.752,0.0,1481.254,0.0,6382.517,5.655309629012309,28.444666666666667,0.0086216781042525,2.9810000000000003,0.0,4.968,0.0,36.39366666666667,0.0086216781042494,23.981333333333332,0.0213853532431293,30.469,0.0095393920141706,41.231,0.0,95.682,0.0156204993518139,-0.3798489999999999,0.0002424109527228,-0.2739746333333333,0.0004573913022055,0.1058743666666666,0.0006997016888169,-0.3269118,0.0001076216056375,4737.438153666667,4.798603063929973,109.350552,0.0673182450157462,-868.6514989232655,0.0030549342277185,-865.816918729022,0.0,-2.834580194243737,0.0030549342277185,-3.3701337940790324,0.7827788423839561,1.040809326736302,1.443216699058759,0.8240738929169437,2.501141807272433,4.366194826783706,0.1900448285694118,0.111637612411737,0.0056240373174472,0.0147059580274657,7.964055775273959e-05,0.0129943346006185,3.024884498912643e-05,-62.93073190910912,0.0007210514111911,643.5834429386939,0.2663278215580835,-2465.37181136576,0.5398177423744179,1016.0743287627024,0.2711024114595108,-0.2929051096461302,0.0001056910272787,0.019796742213913,7.692469161449637e-05,0.3127018518600433,2.8771010353533483e-05,8.509055171704384,2.880989741113332,[H][S][C][N][=C][Branch1][#C][C][O][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H][N][Branch1][C][H][N][=Ring1][=C],"InChI=1S/C6H5N3OS/c11-6-7-5(8-9-6)4-2-1-3-10-4/h1-3H,(H2,7,8,9,11)",[H]Sc1nc(-c2oc([H])c([H])c2[H])n([H])n1
280819,[H]Sc1nc(SC([H])([H])[H])nc2nc(S[H])n([H])c12,229.975459192,0.0,19.0,0.0,13.0,0.0,7.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-37.36775853818867,0.003102642070261,-32.983342068128,0.0,-4.3844164700606685,0.0031026420702643,-37.237257514485,0.0029334480201623,-37.29176902472333,0.0026112262922657,-2.3833333333333333,1.267258984317465,3.0090000000000003,1.3209348962004144,0.2916666666666667,0.606424218953476,4.13,0.5988347017332913,11.012666666666666,2.4200186638398757,0.1499999999999998,10.33873140186938,-11.315666666666669,1.8203626927987009,-2.25,0.6705139819571252,0.2166666666666667,1.5114252655468392,0.303,0.6313485566626409,0.0308541499999999,0.0037007922670557,0.01134526,0.0006495989779086,0.008272314,4.643783465020856e-05,6540.902666666666,81.61648268170657,888.752,0.0,1481.254,0.0,8910.909,81.61592052412364,41.942,0.1605584005899391,2.9810000000000003,0.0,4.968,0.0,49.891,0.1605584005899444,39.848333333333336,0.7546392073920739,32.695,0.0623858958419333,42.18600000000001,0.0,114.72933333333332,0.7887904242150343,-0.3757825999999999,0.0005115324916366,-0.2867743,0.0007651033655657,0.0890082666666666,0.0012761465524512,-0.3312784333333333,0.000128123273972,8843.873649666666,2.087339244231264,151.095234,0.0216795076281682,-1644.976385682733,0.0021284721223516,-1641.8090057797183,0.0,-3.167379903014762,0.0021284721221242,-3.457492980679732,1.053204215940133,3.199107683786338,1.417684734015173,0.4764846674934272,0.5644682507389879,4.954240415294663,0.4942917925857439,0.0305833942494666,0.0040486084975881,0.01113591984431,0.0007485742819137,0.0081323429170507,8.324690302804622e-05,-99.51075285280989,0.0011685568397265,1054.6337754923031,0.4524499099817044,-4357.225428954561,0.8833941397221078,1757.135962793175,0.4335624376549433,-0.2884443148623042,0.0001712888589387,0.012527214320554,0.0004365452538661,0.3009715291828583,0.0003925801473686,8.189856669206431,2.4220395475733323,[H][S][C][=N][C][Branch1][#Branch2][S][C][Branch1][C][H][Branch1][C][H][H][=N][C][N][=C][Branch1][Ring1][S][H][N][Branch1][C][H][C][Ring1][P][=Ring1][Branch2],"InChI=1S/C6H6N4S3/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12)",[H]Sc1nc(SC([H])([H])[H])nc2nc(S[H])n([H])c12
280839,[H]Sc1nc([H])c([H])c(C([H])([H])[H])n1,126.025169192,0.0,14.0,0.0,8.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,-22.854993520845,0.0001360608265932,-19.685483633401,0.0,-3.169509887444002,0.0001360608265929,-22.746708099355,0.000490265696694,-22.78761984983467,0.0006625554836542,-2.880333333333333,1.0380931236326214,1.528333333333333,1.3695489525144158,0.8023333333333333,0.4694958288774601,3.647,0.3871395097377689,-0.3816666666666668,6.480491673733817,1.478,3.4906083996919506,-0.5519999999999997,5.294970538161662,0.6469999999999999,0.1450103444585936,-1.1546666666666665,1.3284691691316486,0.9336666666666668,1.198530071935341,0.1153674333333332,0.0012009727779319,0.04415264,0.0002711238233722,0.0321206133333333,4.982458462780516e-05,2984.538,298.2162491565473,888.752,0.0,1481.254,0.0,5354.544666666667,298.2168260717916,21.685,1.1380105447666116,2.9810000000000003,0.0,4.968,0.0,29.634,1.1380105447666116,17.033,2.376553597123363,28.680000000000003,0.0026457513110663,40.393,0.0,86.106,2.37749468979428,-0.3772460333333333,0.0002464946720181,-0.2702256333333333,0.0003127347811378,0.1070203999999999,0.0005356200238975,-0.3237357999999999,8.695033064915115e-05,3181.7278690000003,0.0578084603065437,89.851817,0.0009157576098483,-701.3881823636272,0.0002405596444007,-699.0222158706189,0.0,-2.3659664930082727,0.0002405596443218,-2.3721063815379977,0.7816780541726501,1.337750960760265,0.9987363817894134,0.6709483984515532,0.3876431552921224,2.9993136418873427,0.2547465024529789,0.1149298247382924,0.0018244405281004,0.034660168004293,0.0003431428832664,0.0267619141208092,0.0003035522204047,-48.48870944672078,0.0002050390040766,411.0944105949428,0.0988451329627534,-1774.790426769623,0.1829606120352663,710.8020944207323,0.0842596708857881,-0.3140393445432073,0.0001774280541408,0.0280961843626351,0.0014881557598144,0.3421355289058425,0.0013439124539764,9.309986731268443,2.912174912559998,[H][S][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][Ring1][N],"InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)",[H]Sc1nc([H])c([H])c(C([H])([H])[H])n1
280865,[H]Sc1nc([H])c2c([H])nc([H])c([H])n12,151.02041816,0.0,15.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.40714967371767,0.0038224110051554,-23.691121402109,0.0,-3.716028271608669,0.0038224110051539,-27.297423583016663,0.0036003217687706,-27.339850547272004,0.0032374524763302,1.1996666666666669,1.1959407733384346,-0.9133333333333334,0.6317470485355141,-0.648,0.9555663242287266,1.855,1.27219220245999,-12.049,6.45658415882578,-1.5056666666666665,1.0162919528035894,7.708000000000001,4.808408988428501,2.5326666666666666,3.543260833375569,1.983666666666667,2.348314572908267,4.341333333333334,2.1034743481519653,0.0828530133333333,0.0004220872213575,0.0327301699999999,3.664438429009321e-05,0.0234909333333333,1.1706350128597969e-05,3327.320333333333,67.32927443789467,888.752,0.0,1481.254,0.0,5697.326333333333,67.3292744378949,25.055000000000003,0.0710211236182587,2.9810000000000003,0.0,4.968,0.0,33.004,0.0710211236182583,18.746,0.7604025249826583,29.61733333333333,0.0037859388971997,40.932,0.0,89.295,0.7638762988861474,-0.3792538333333333,0.0034415118325139,-0.2866908999999999,0.0028523216561251,0.0925629666666666,0.0005964847050288,-0.3329723666666666,0.0031465754231121,4276.11632,1.090205715253344,104.97166866666667,0.0163258836310104,-793.5168360902298,0.0010639229864874,-790.8402392775171,0.0,-2.676596812712773,0.0010639229864648,0.6592468930661783,0.8433949059149894,-1.2271801753585607,0.4307183876333135,-0.6852786222512174,0.6505185397945508,1.725839881479308,0.6837392639127627,0.0826471166445,0.0002969017671103,0.0308280113420325,0.0003594346338466,0.0224917554291622,0.0001785827390429,-56.87899668909475,0.0032067845180606,568.9831522185591,0.0422652854494127,-2212.8196212894813,0.1310523719085485,907.2058299214758,0.1058124502161168,-0.2863896182382979,0.0046206905592688,0.0070191820852209,0.0019878981069484,0.2934088003235189,0.0026354790976436,7.984064229123403,2.5187679111533336,[H][S][C][=N][C][Branch1][C][H][=C][C][Branch1][C][H][=N][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][=N][Ring1][=Branch2],"InChI=1S/C6H5N3S/c10-6-8-4-5-3-7-1-2-9(5)6/h1-4H,(H,8,10)",[H]Sc1nc([H])c2c([H])nc([H])c([H])n12
280878,[H]Sc1nc([H])nc2nc([H])n([H])c12,152.015667128,0.0,14.0,0.0,10.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.69316046775733,1.3785448177299356e-06,-24.110166428087,0.0,-3.5829940396703344,1.3785448181620812e-06,-27.594640100637665,4.00348056219444e-06,-27.636646021181665,2.6213920782685312e-05,2.4966666666666666,0.0476060220280305,5.292333333333333,0.0217332310836041,-0.0866666666666666,0.2471848161464076,5.856333333333333,0.0015275252316511,-4.660666666666667,0.2407910574197749,13.151333333333334,0.0975721954930469,1.26,0.2201544912101499,1.7343333333333335,0.2355511267927481,-1.8803333333333332,0.747172224680049,3.4006666666666665,0.1320012626202237,0.06731619,7.321229404952307e-06,0.0378706933333333,7.956911042190947e-06,0.02423615,2.3172613145682883e-06,3206.1756666666665,6.353383376857815,888.752,0.0,1481.254,0.0,5576.182333333333,6.352908415310692,24.218333333333334,0.0130511813003016,2.9810000000000003,0.0,4.968,0.0,32.16733333333333,0.0130511813002995,17.81,0.0613921819126848,29.648000000000007,0.0,40.951,0.0,88.40899999999999,0.0613921819126922,-0.3796144999999999,5.8103356184603805e-06,-0.2884669666666666,4.44559707273343e-06,0.0911475333333333,4.841831609299226e-06,-0.3340407333333333,4.517004907362615e-06,3958.875464,0.0351852873229176,100.114403,0.000787174694716,-809.5661965887701,9.792813690095033e-06,-807.062063676492,0.0,-2.504132912278048,9.792813711174329e-06,2.244380534259388,0.0477056055280467,5.518809365470497,0.0197250220830994,-0.0410245982831814,0.2258285129873915,5.960868984018475,0.0007553610655104,0.0663520407789783,7.275322965391514e-06,0.0365971407027093,7.340468454324477e-06,0.0235874716984045,2.142535622170479e-06,-57.75396309718722,0.0001206166156573,571.5492142119183,0.0121054111402864,-2240.6335734315408,0.0235479049224636,917.2785634186912,0.0114543287827631,-0.3235835362681107,1.1933424536776706e-06,0.0104919589327406,3.6627527813972665e-06,0.3340754952008514,4.854823486081744e-06,9.090661930108448,2.4802519885466663,[H][S][C][=N][C][Branch1][C][H][=N][C][N][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][N][=Ring1][#Branch1],"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",[H]Sc1nc([H])nc2nc([H])n([H])c12
280887,[H]Sc1nc2c(=O)n([H])c(N([H])[H])nc2n1[H],183.02148078,0.0,17.0,0.0,12.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-35.230795466161666,2.4661951394672243e-06,-30.877080303678003,0.0,-4.35371516248367,2.466195140106312e-06,-35.10928992510167,1.4147464404206638e-05,-35.15724337334867,6.009022165757212e-05,-5.333000000000001,0.0552449092677325,-7.048333333333333,0.047120413127787,0.2126666666666666,0.3529253934379521,8.846333333333334,0.0130128141972953,12.559666666666669,0.2995368647317605,-13.668333333333337,0.2600160251471694,-12.808,0.2921181267912022,0.5603333333333335,3.707250373704659,1.6426666666666667,1.272607297375484,0.2486666666666666,0.0685297988712453,0.0623736733333333,4.132908580324222e-06,0.0172763066666666,9.963098580939847e-07,0.0135310933333333,7.982689605229921e-07,4933.006666666667,13.323723290932376,888.752,0.0,1481.254,0.0,7303.012666666666,13.323723290932572,34.663333333333334,0.0393107279674798,2.9810000000000003,0.0,4.968,0.0,42.61233333333333,0.0393107279674798,28.340333333333334,0.0971613777863048,31.082666666666665,0.0005773502691885,41.504,0.0,100.92633333333332,0.0971613777863081,-0.3707542666666666,9.300066308006051e-05,-0.2437338999999999,0.0002236624912675,0.1270203666666667,0.0001309062387105,-0.3072440666666666,0.0001583099596782,5250.767920666666,0.0624366732000936,113.66852833333331,0.0012890509428837,-940.0533321521002,1.3299759247498194e-05,-937.0636525295926,0.0,-2.9896796225079925,1.3299759219320385e-05,-4.3641509645816186,0.0500890509936876,-6.377719702809084,0.0383012103741049,0.1796993946666425,0.3126811438191925,7.734414734295192,0.0104715268185416,0.0564143351242919,7.481960242809958e-05,0.0159887799611136,2.0026548585061364e-05,0.0126354755326735,1.7103383591885244e-05,-68.91701775283146,0.0003088990061079,765.0290110878697,0.01934709561775,-2805.5161042788927,0.0392952252622867,1169.3590042134915,0.0203362483914825,-0.2698916995759472,8.131027357701021e-05,0.0629789569236188,0.0002148080844705,0.332870656499566,0.0001338571808676,9.057876582272293,3.456402005513334,[H][S][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=Ring1][O][N][Ring1][=C][H],"InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)",[H]Sc1nc2c(=O)n([H])c(N([H])[H])nc2n1[H]
280892,[H]Sc1nc2c(C([H])([H])[H])c([H])c(Cl)c([H])c2s1,214.963018872,0.0,18.0,0.0,12.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.174086869118334,1.446577552816801e-05,-30.08853059158,0.0,-4.085556277538338,1.446577552816801e-05,-34.04580328366399,7.913819006598125e-06,-34.097070368212,0.0001680176783411,0.3716666666666666,0.0253245598842968,-0.2233333333333333,0.0132790561913614,0.0083333333333333,0.0712483917947158,0.4383333333333333,0.0203059925473573,-1.2716666666666667,0.1458846576351787,-12.187666666666669,0.0801519390491158,0.444,0.2152510162577635,1.9583333333333337,0.2049886175701798,-0.011,0.3675880846817535,0.8276666666666666,0.1035824953036627,0.0474909533333333,1.860247922544712e-05,0.0117153666666666,1.2445615024308611e-06,0.009413597,1.4238356646749095e-06,5631.392333333333,11.614265639003994,888.752,0.0,1481.254,0.0,8001.398666666667,11.614826831828154,36.93333333333333,0.0060277137733419,2.9810000000000003,0.0,4.968,0.0,44.88233333333334,0.0060277137733419,33.81,0.370226957419361,32.1,0.0009999999999958,41.99100000000001,0.0,107.90066666666668,0.3696516378069184,-0.3913439333333333,0.0001101434216524,-0.2796529666666666,0.0001126463640484,0.111691,0.0002220649229392,-0.3354984666666666,8.90468041723862e-06,7945.844095666666,0.24152702408882,143.74352133333332,0.0021194566127531,-1619.0219954078257,0.0001804695456636,-1615.8546758242037,0.0,-3.1673195836220507,0.0001804695455784,1.3074324725005866,0.024708332101349,-0.5619133112709358,0.0065829749353462,0.0682128789159522,0.0682483539396285,1.4258283698251135,0.0223767586166761,0.0376165941580392,2.656627796234935e-05,0.011740828404334,2.668608699522158e-06,0.0089631258987647,2.90377157903253e-06,-94.40982636355618,0.0005033198366555,924.7347183328152,0.0469582637369585,-4063.2736156387423,0.0933726909957119,1613.9365229097673,0.0465704665730784,-0.2992451082899349,0.0001640837690429,0.0181671673653269,0.0005896515017232,0.317412275655262,0.0007529712534266,8.637232397765596,3.0392684774000003,[H][S][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][=N][S][Ring1][S],"InChI=1S/C8H6ClNS2/c1-4-2-5(9)3-6-7(4)10-8(11)12-6/h2-3H,1H3,(H,10,11)",[H]Sc1nc2c(C([H])([H])[H])c([H])c(Cl)c([H])c2s1
280914,[H]Sc1nc2c([H])c(Br)c(C([H])([H])[H])n([H])c-2n1,242.946580292,0.0,18.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.16516193735401,0.0004467603781412,-29.926239908644003,0.0,-4.238922028710004,0.0004467603781438,-34.034105149063,0.0004104391125501,-34.084096203876335,0.0004726793311913,-4.343333333333334,0.4123497706235977,1.9703333333333333,1.2206442288125288,2.773,1.1004103779954095,5.599666666666667,1.2216735788799449,-8.886666666666667,6.634336766650705,-9.921,4.440185469099236,3.311,4.318226835172048,-6.354666666666667,6.520851887087556,-4.442,2.727307646746146,5.575666666666667,2.3169128885940737,0.0638077966666666,0.0004217192853466,0.0086794706666666,1.429091677721622e-05,0.0076509423333333,5.007086611327458e-06,5193.886666666666,7.515000088711565,888.752,0.0,1481.254,0.0,7563.893,7.515500049897536,35.198,0.0101488915650956,2.9810000000000003,0.0,4.968,0.0,43.147,0.0101488915650921,30.54533333333333,0.1344482552260663,32.31066666666667,0.0046188021535185,42.359,0.0,105.21466666666667,0.1382473628440386,-0.3816383,9.920181449945116e-06,-0.2980233666666667,7.622403383007293e-05,0.0836148999999999,6.651082618641733e-05,-0.3398308333333333,4.2969911953950034e-05,7108.044997666667,0.6280665885341995,134.00203633333334,0.0101294316885639,-3406.120577172003,0.0002873226503932,-3402.998003082241,0.0,-3.122574089761656,0.0002873226507797,-5.133899603372123,0.337160414062361,0.7764219898558986,0.953427801321693,1.7279857500685758,0.8684468084255937,5.5546568539812,0.6435207241436508,0.0429724159864652,0.0026387529121499,0.0085566353513232,2.633943638096992e-05,0.0071501495240021,8.956228811311578e-05,-129.3653143173863,0.0006397240239738,1020.7196057123632,0.077167196984322,-6749.225765679204,0.1601126193621199,2451.760895655723,0.0832934497752819,-0.2847213422678081,0.0001460355882054,-0.0050746506587733,4.0416899743584e-05,0.2796466916090347,0.0001864333293089,7.609577984050089,2.27527848986,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][Branch1][C][H][C][Ring1][=N][=N][Ring1][S],"InChI=1S/C7H6BrN3S/c1-3-4(8)2-5-6(9-3)11-7(12)10-5/h2H,1H3,(H2,9,10,11,12)",[H]Sc1nc2c([H])c(Br)c(C([H])([H])[H])n([H])c-2n1
280918,[H]Sc1nc2c([H])c(Br)c([H])n([H])c-2n1,228.930930228,0.0,15.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.990914898234667,1.1601680433676643e-06,-27.345978009407,0.0,-3.6449368888276674,1.1601680448747856e-06,-30.888909698082333,3.9944974801158205e-06,-30.935204975108,3.438323483752478e-06,-2.129,0.0115325625946708,-4.830333333333333,0.0596852857355421,-0.62,0.4662606567146749,5.329666666666667,0.0011547005383797,-15.46,0.0135277492584691,5.076666666666667,0.050806823688687,8.065666666666667,0.017616280348965,0.4843333333333333,0.0636579400651115,-0.0823333333333333,0.1405074138020244,7.394666666666667,0.005507570547286,0.1007404,3.623092601631788e-05,0.0089616456666666,5.343195049166052e-07,0.008229572,6.27768269348073e-07,4109.099666666667,0.5523552600754728,888.752,0.0,1481.254,0.0,6479.105666666667,0.5523552600752736,29.274666666666665,0.0015275252316506,2.9810000000000003,0.0,4.968,0.0,37.22366666666667,0.0015275252316514,23.50133333333333,0.0037859388972004,31.752333333333336,0.0005773502691908,42.183,0.0,97.43666666666668,0.0032145502536583,-0.388868,1.914862919374429e-05,-0.3059933666666666,1.242752321801828e-05,0.0828746666666666,8.03139672374856e-06,-0.3474306666666666,1.565577635674674e-05,5875.330708666667,0.1855225721072492,122.67675166666668,0.0036366938740164,-3366.838198510239,1.4749790630880076e-05,-3364.1949180796205,0.0,-2.643280430617779,1.4749790630771118e-05,-3.532442476093934,0.0093515921473867,-3.4687465003372737,0.0429199048178801,-0.4530643641020623,0.3621625965908933,4.9803960221025845,0.0019194303190343,0.0840433104818807,0.0002331099570106,0.008348287922579,1.4795282681226017e-06,0.0075952878309457,3.1710136719462717e-06,-125.17177115003942,0.000195889746011,885.5120202952277,0.0372946970780635,-6427.055681796036,0.0747801770623587,2299.884670806013,0.0376976716160964,-0.2921827236480004,2.9172223697544488e-05,-0.0122385394664263,1.0351503331435358e-05,0.279944184181574,2.039962930389177e-05,7.617673173438484,2.2551357045333327,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][#Branch2][=N][Ring1][=N],"InChI=1S/C6H4BrN3S/c7-3-1-4-5(8-2-3)10-6(11)9-4/h1-2H,(H2,8,9,10,11)",[H]Sc1nc2c([H])c(Br)c([H])n([H])c-2n1
280927,[H]Sc1nc2c([H])c(Cl)c([H])c([H])c2n1[H],183.98619684,0.0,16.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.197938697358,1.2123558230176695e-06,-27.361118747155995,0.0,-3.836819950202005,1.2123558231865435e-06,-31.084149926031333,3.941572435346661e-06,-31.130016246596,2.253250743322131e-05,1.0973333333333333,0.0378725934328945,-5.531333333333333,0.0372200662725536,-0.515,0.3707411495909241,5.671333333333334,0.0011547005383795,-7.694,0.1114854250563728,-7.043333333333334,0.1345077445106171,6.321666666666666,0.094500440916079,-1.151333333333333,0.7454329837975601,0.1923333333333333,0.264813771041714,1.3723333333333334,0.0196553639837407,0.1029424999999999,2.1514413773097848e-05,0.0128996866666666,1.829489910694568e-06,0.0114632533333333,1.3185724604028233e-06,4212.731,4.325292938056399,888.752,0.0,1481.254,0.0,6582.7373333333335,4.325550408136526,30.320000000000004,0.0036055512754649,2.9810000000000003,0.0,4.968,0.0,38.269,0.0036055512754637,23.96666666666667,0.0491663841799797,31.040000000000003,0.0,41.527,0.0,96.53333333333336,0.0497426711519722,-0.3884034666666666,1.910139610955514e-05,-0.2614290999999999,1.0343597053235396e-05,0.1269743666666666,1.08610926399456e-05,-0.3249162666666667,1.4354209603205886e-05,5724.693688666666,0.032913027288981,121.39038,0.0007307619311368,-1236.981575884034,1.633022652920631e-05,-1234.104571672876,0.0,-2.8770042111580856,1.6330226609539487e-05,1.7201112926071829,0.0348344978129563,-5.1868532220423855,0.0329433266384592,-0.4497060659314483,0.3301233909833314,5.489868069333336,0.0003972484072432,0.0840728929071867,1.5922957725214433e-05,0.0129584494379132,1.8058461801025803e-06,0.0112278827801448,1.244351478603722e-06,-76.51015742279134,0.0003127994474546,712.4241426938885,0.0321188989812619,-3112.2812389624564,0.0642922835662543,1239.3937954699184,0.0325014293284689,-0.296037834829656,2.7334076779147652e-05,0.0345063737855009,1.0447732854709924e-05,0.330544208615157,1.718477884442733e-05,8.994570678310485,3.4551502811133328,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][Ring1][=N][H],"InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)",[H]Sc1nc2c([H])c(Cl)c([H])c([H])c2n1[H]
280928,[H]Sc1nc2c([H])c(Cl)c([H])c([H])c2o1,184.970212428,0.0,15.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.827259426779666,3.727656040950602e-07,-28.129418772317,0.0,-3.697840654462672,3.727656047301449e-07,-31.725617120529662,4.265175486216976e-06,-31.770689998745667,5.914857838565504e-06,0.1126666666666666,0.0334863156129982,-3.404666666666667,0.0127410099024109,0.0023333333333333,0.4087790764377909,3.4226666666666667,0.0015275252316517,-5.371666666666667,0.0990168335856756,-4.322333333333334,0.0619058424814112,3.115,0.034597687784012,0.3839999999999999,0.6885114378134904,0.224,0.0275136329843951,2.257,0.065505724940649,0.1071417666666666,1.2689496969274017e-05,0.01298763,5.173006862554508e-07,0.0115834966666666,2.836077102853471e-07,3953.7776666666655,0.4268094813067947,888.752,0.0,1481.254,0.0,6323.784,0.4262851158554328,28.715666666666667,0.0005773502691898,2.9810000000000003,0.0,4.968,0.0,36.66466666666667,0.0005773502691887,22.338,0.0043588989435417,30.983,0.0,41.543,0.0,94.864,0.0043588989435443,-0.4016681666666666,1.913983629331937e-06,-0.2770359999999999,4.1543711918883456e-05,0.1246322,4.290314673774144e-05,-0.3393521,2.0117405399297683e-05,5357.829579,0.0827380898316016,117.018033,0.0014629945317688,-1256.812441727245,2.0375005071773537e-06,-1254.0563417227854,0.0,-2.7561000044593134,2.0375005287345133e-06,0.8600835155593294,0.027683985341661,-2.9539926435954804,0.0070311185041924,-0.0347475062514932,0.3404819520164298,3.0894744777306093,0.0005903500822157,0.0946184000237997,1.418821650294152e-05,0.0130737677823667,5.187908163448728e-07,0.0114866248852173,2.3385239916775986e-07,-77.49437509072878,0.0001259882107531,715.7626757894949,0.000581500325357,-3146.904691807113,0.0017101622849175,1251.830854410423,0.0010653991323124,-0.3090944106708945,7.050948465696329e-06,0.0224653547164067,4.607407383619957e-05,0.3315597653873013,5.31146064402165e-05,9.022205399860011,3.3914166470800007,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][O][Ring1][=N],"InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)",[H]Sc1nc2c([H])c(Cl)c([H])c([H])c2o1
280929,[H]Sc1nc2c([H])c(Cl)c([H])c([H])c2s1,200.947368808,0.0,15.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.00238313620733,0.0013835316478032,-27.508268692343005,0.0,-3.4941144438643392,0.0013835316478031,-30.90319299959233,0.0013389156297127,-30.949861445167,0.0012668841588744,0.1213333333333333,0.0292631736715847,-1.963,1.4046935608879254,-0.1009999999999999,0.1064377752492037,1.979,1.3891061874457258,-1.277,0.7265968620906644,1.8363333333333332,7.849365982888894,0.2046666666666667,0.8475501951703706,0.2589999999999999,0.629506949921921,-0.0626666666666667,0.0799770800500576,1.0726666666666669,0.1215414881155128,0.07218466,0.0003525286602533,0.0121122766666666,2.3248497442513964e-05,0.0103718866666666,9.738502622750626e-06,4351.963333333333,20.55210919427329,888.752,0.0,1481.254,0.0,6721.969333333333,20.55210919427303,30.802666666666667,0.0421584313433663,2.9810000000000003,0.0,4.968,0.0,38.751666666666665,0.0421584313433644,24.877333333333336,0.1536272545264462,31.55433333333333,0.0023094010767569,41.79,0.0,98.222,0.1516212386178161,-0.3969148666666666,0.0006132787403239,-0.2850937666666666,0.0006078133293481,0.1118211,1.4310485666120723e-05,-0.3410043,0.0006105390732786,6630.337574333334,0.8048513924876152,132.29140066666668,0.0043645517906513,-1579.7416624461027,0.0011537545946825,-1577.051590821584,0.0,-2.690071624518699,0.0011537545946989,0.7198901345413425,0.1392617228102289,-2.3499436988739437,1.0293868108847308,-0.1297944852816945,0.0899323141976729,2.467883643186498,1.018543098589615,0.0697665739068603,0.0014523514616487,0.0121188317128308,2.3618701051636795e-06,0.0103249092922415,2.9910745668253225e-05,-90.2179222018984,0.0009119159585579,807.0430710003574,0.1579684790646766,-3776.0112817717454,0.3477595253869528,1479.451635518681,0.1895723470010643,-0.3074354170849314,0.0002552124936245,0.0144715485460852,0.0002332313266594,0.3219069656310167,2.550150611498347e-05,8.759539204571848,3.0428086805400003,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][S][Ring1][=N],"InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",[H]Sc1nc2c([H])c(Cl)c([H])c([H])c2s1
280933,[H]Sc1nc2c([H])c(Cl)c3c([H])c([H])c([H])nc3c2o1,235.98111146,0.0,20.0,0.0,15.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.69298646432467,8.355989436552121e-07,-36.50861481162699,0.0,-5.184371652697675,8.355989445679774e-07,-41.555091327043336,7.372594133202926e-06,-41.606434290293,1.7297364510047604e-05,-2.403333333333333,0.0296704117486315,-1.88,0.0196977156035921,0.3636666666666666,0.128881082139053,3.075,0.001,-1.9473333333333327,0.1430815618216872,-3.6796666666666655,0.0267644042215279,-0.3376666666666666,0.0390683162336608,1.3806666666666667,0.2111263444796347,1.0613333333333337,0.212415473384905,2.285333333333333,0.1184074885019245,0.0290266,1.9240841977417197e-06,0.0108208266666666,1.1610483768277754e-06,0.00788237,5.83330952375705e-07,5670.327333333334,4.503045339915175,888.752,0.0,1481.254,0.0,8040.333333333333,4.5030453399144985,39.98,0.008717797887086,2.9810000000000003,0.0,4.968,0.0,47.929,0.0087177978870783,32.949,0.0364965751817907,32.84433333333333,0.0005773502691887,42.267,0.0,108.06033333333336,0.036170890690353,-0.3881940666666666,6.000277771354128e-06,-0.2943860999999999,1.7015581095006148e-05,0.093808,1.129291813482785e-05,-0.3412901333333333,1.1445668758702151e-05,9101.41004,0.1532190480232416,152.51488600000002,0.0023645572524339,-1426.3102581604262,6.809326535896749e-06,-1422.475549636266,0.0,-3.834708524160229,6.809326402600583e-06,-1.5341349688480463,0.0247885970144853,-1.5324191413393828,0.0111851309897561,0.2366246602703448,0.0999164365278815,2.182892138133341,0.0006178590308758,0.0263541313086065,0.000111891550468,0.0105013309129958,3.9993142876846164e-07,0.0075973180226198,9.824018223565966e-06,-93.81457342651927,0.0002916135003343,1111.1698663816576,0.0308763222454321,-4162.974764113391,0.0611766505982923,1719.3204240691714,0.0305994297424583,-0.2992886640495208,1.774463691666964e-05,-0.0058189865308035,1.2391938978497397e-05,0.2934696775187173,1.990148019088941e-05,7.985720782832824,2.5526470112000004,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][#C][O][Ring2][Ring1][C],"InChI=1S/C10H5ClN2OS/c11-6-4-7-9(14-10(15)13-7)8-5(6)2-1-3-12-8/h1-4H,(H,13,15)",[H]Sc1nc2c([H])c(Cl)c3c([H])c([H])c([H])nc3c2o1
280938,[H]Sc1nc2c([H])c(N([H])[H])c([H])c([H])c2n1[H],165.036068224,0.0,18.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-30.584211216334666,0.0034950564981673,-26.271383301345995,0.0,-4.31282791498867,0.0034950564981673,-30.444787121518,0.0032875981290481,-30.490135631246,0.002977515863455,-1.602666666666667,0.2769554717519286,3.189666666666666,1.207792338663122,1.0266666666666666,1.093316209215492,3.857,1.0565628234989155,3.6596666666666655,3.229560393201113,6.939333333333333,5.83483892951068,-3.664333333333333,3.126929217832302,11.763,5.265505483806848,2.651666666666667,1.6314439412169004,0.005,0.569642870577698,0.1118245333333333,0.0003402858259365,0.0174368866666666,2.6062337449533064e-05,0.0150894533333333,1.3284744383439584e-05,4320.622333333334,72.13854333387505,888.752,0.0,1481.254,0.0,6690.629,72.13824272187412,32.452333333333335,0.1198512967528252,2.9810000000000003,0.0,4.968,0.0,40.40133333333333,0.11985129675282,23.863,0.6531332176516526,30.38533333333333,0.0005773502691877,41.196000000000005,0.0,95.444,0.6531332176516539,-0.3535166,0.0003514364949745,-0.2379397666666666,0.0005192956896925,0.1155768666666666,0.0001749545178991,-0.2957282,0.0004346874854421,5412.148419,2.4566768726682984,118.103959,0.0298073342820192,-832.8300179376732,0.002231521819923,-829.6433242801373,0.0,-3.186693657535784,0.002231521819907,-0.4367181418495993,0.2416732827501539,2.9620248011511907,0.8336285733672806,1.1329287906811416,0.8092748063760117,3.2526427734322816,0.9542026635034064,0.1090656686415838,0.0017607067343055,0.0157509237486714,7.070772566712868e-06,0.0137689968255783,2.2882836935037213e-05,-61.108277194861394,0.0023714471299026,645.3590414977547,0.1737184931566474,-2419.0022321311994,0.4081961922543801,1001.9305591136228,0.2345579423723258,-0.2601241821517544,0.000260584247189,0.0527396242336246,0.0005151227055527,0.3128638063853792,0.0002634203342184,8.513462181075107,3.1450083496133314,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][N][N][Ring1][#C][H],"InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)",[H]Sc1nc2c([H])c(N([H])[H])c([H])c([H])c2n1[H]
280967,[H]Sc1nc2c([H])c([H])c(N([H])[H])c([H])c2s1,181.997240192,0.0,17.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.38884708765133,1.0546266708318558e-06,-26.418533246533,0.0,-3.9703138411183385,1.05462666906706e-06,-30.264140632057003,1.9311338237793848e-05,-30.31049793577,3.091246689812419e-05,-4.351,0.0315753068076935,1.47,0.2365438648538574,-0.0379999999999999,1.0608840652964866,4.678,0.0196723155729056,2.056,0.082963847548194,6.569,0.6506942446341445,1.0506666666666666,0.0458839114868526,3.254333333333333,3.3797278490040186,0.2983333333333334,0.7177745699962722,-3.106666666666667,0.0374477413649118,0.0880856366666666,1.5973967363602353e-05,0.0159933833333333,1.689210861121548e-06,0.0135386633333333,8.052535832485318e-07,4530.173666666667,7.715129573334031,888.752,0.0,1481.254,0.0,6900.179666666667,7.715129573333431,33.13733333333334,0.0398036849215424,2.9810000000000003,0.0,4.968,0.0,41.086333333333336,0.0398036849215379,25.262666666666664,0.0431315816233687,30.816,0.0,41.489,0.0,97.56733333333334,0.0427122152707322,-0.3651345666666666,0.0001502649105191,-0.2600153666666666,0.0001206979839654,0.1051191999999999,2.9951126856876984e-05,-0.3125749666666666,0.0001354785714914,6284.529102,0.0760970617759054,128.93103166666666,0.0011018803625362,-1175.5906871347904,5.387803782520916e-06,-1172.590343428845,0.0,-3.000343705945246,5.387803850094921e-06,-3.0724105175186787,0.03087694965715,1.8314910523977048,0.2145051982198551,0.0511369787711465,0.999831322594706,3.6734537322889063,0.0160104802905793,0.0857688449635775,0.0004620833022252,0.0133597420995775,5.049506412858362e-06,0.0116331984948921,1.160766347671242e-05,-74.81637940518873,0.0002369879256194,734.9246923341738,0.0089737913077842,-3072.7624592567777,0.0217356943231633,1237.07166640943,0.0128782558139319,-0.2670123757579408,0.0001560243364376,0.040985677907454,0.0001250576892468,0.3079980536653949,3.7311277609022944e-05,8.381058237510526,2.860440598879998,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][N][S][Ring1][#C],"InChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)",[H]Sc1nc2c([H])c([H])c(N([H])[H])c([H])c2s1
280982,[H]Sc1nc2c([H])c([H])c([H])c([H])c2n2c(S[H])nnc12,234.003388192,0.0,21.0,0.0,15.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.527748951545,0.0049407625718255,-35.216774311821,0.0,-5.310974639724002,0.0049407625718255,-40.380677377509,0.0047548510223074,-40.43270906096867,0.0045939154111057,-4.565666666666666,0.2393247445069842,-0.4956666666666667,0.6076663009689885,0.039,0.4968581286443847,4.638333333333333,0.2136195996001616,-9.069666666666668,7.870188328962232,-2.9566666666666666,2.335232393860048,3.506333333333333,11.34089133769182,-0.8770000000000001,0.2354824834249886,1.2796666666666665,2.7625425486919357,5.5633333333333335,3.470827615041308,0.0199861733333333,3.985960904641842e-05,0.0172310666666666,2.4740081514282968e-05,0.0092600363333333,1.0204900505745092e-05,5932.984666666666,38.16435711935068,888.752,0.0,1481.254,0.0,8302.990666666667,38.16435711934975,41.839000000000006,0.0437149859887907,2.9810000000000003,0.0,4.968,0.0,49.788,0.0437149859887907,34.68033333333333,0.3400769520760465,32.592666666666666,0.0005773502691928,42.237,0.0,109.50966666666666,0.3397533419016374,-0.3938896,0.0027802946480544,-0.3021299,0.0031926930137424,0.0917596666666666,0.0004124607779332,-0.3480097333333332,0.0029864648019579,9827.64594,1.691880665452158,160.0080366666667,0.0168806978627473,-1361.0806662645302,0.0007116693544886,-1357.2313757413,0.0,-3.8492905232302896,0.0007116693545051,-4.39833875710332,0.0923995678710202,0.0252732532085302,0.5486918923320733,-0.061585297011719,0.3362131765121846,4.429732033609058,0.1165070860513021,0.0187445522270141,0.0001714613397675,0.016245171734073,0.0001598870894718,0.0087089517355848,2.14780853447778e-06,-91.97485011197308,0.0031143102363422,1145.5891977409128,0.4266140703532686,-4140.055062031636,0.703606810760248,1725.3728379933807,0.2749918653441111,-0.3029750690702706,0.0045400287441934,-0.0136133740233403,0.0021965924066686,0.2893616950469302,0.0023434446409337,7.873936828600037,2.4969089935333337,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][C][Branch1][Ring1][S][H][=N][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],"InChI=1S/C9H6N4S2/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)",[H]Sc1nc2c([H])c([H])c([H])c([H])c2n2c(S[H])nnc12
280984,[H]Sc1nc2c([H])c([H])c([H])c([H])c2nc1[H],162.02516919200002,0.0,17.0,0.0,11.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-29.267028164684003,0.0020457372355085,-25.065372747496,0.0,-4.201655417188005,0.0020457372355087,-29.13966301740133,0.0019462160561951,-29.183438954105,0.0018531830215889,-1.4276666666666669,0.2100007936492938,-0.2693333333333333,1.3944921417251994,-0.1846666666666666,0.6143975368874238,1.9196666666666669,0.244508350232325,3.2246666666666663,2.8714890446131487,-6.115666666666667,6.468078101981557,-2.026666666666667,1.9988652614254248,-2.675666666666667,3.1426941202308147,-0.6693333333333333,0.6256327463722894,-1.1976666666666669,0.9406563311504011,0.0927240966666666,0.0004053759085507,0.0210357533333333,6.557465846905613e-05,0.0171459133333333,2.972800755740792e-05,3738.155,25.070626497955864,888.752,0.0,1481.254,0.0,6108.1613333333335,25.070049248721517,28.72133333333333,0.0427239199200309,2.9810000000000003,0.0,4.968,0.0,36.67033333333333,0.0427239199200317,20.735000000000003,0.1949076704493698,30.25766666666667,0.0005773502691898,41.141000000000005,0.0,92.13433333333334,0.1960620650032349,-0.3656061,0.0006413786946882,-0.3011053666666667,0.0003004539454447,0.0645006999999999,0.0009416244686709,-0.3333557,0.0001706988869325,5345.108794000001,1.802825888937761,118.25252566666666,0.0193840507978422,-815.5806150175416,0.0013682835314157,-812.4165143825038,0.0,-3.164100635037812,0.001368283531457,-0.70830612916955,0.2308927580706356,-0.2143153427165875,0.9757113994320452,-0.1365169415725168,0.4260125655955726,1.1542922802229234,0.1939669446113528,0.0919726482315798,0.000576669090898,0.0192684260529919,6.20885498293649e-05,0.015960382191988,5.882706729853276e-05,-59.74535959506132,0.0007701674151473,624.2990983480588,0.2760318150044978,-2352.3152633839404,0.5753892917343717,972.1890911443528,0.2986466050175688,-0.3086383710480322,0.0003149715207856,-0.0129534180862249,0.0002620163629079,0.2956849529618073,0.0005764460071333,8.046001529024924,1.7551543479799991,[H][S][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][=C][Ring1][=C][H],"InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",[H]Sc1nc2c([H])c([H])c([H])c([H])c2nc1[H]
281017,[H]Sc1nc2nc(S[H])n([H])c([H])c-2n1,183.987738128,0.0,15.0,0.0,11.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-30.930606931985,0.0047517045185196,-27.256623298489,0.0,-3.673983633496004,0.0047517045185202,-30.831777188007333,0.0044788413521077,-30.877901048192665,0.0041343551584124,-5.7956666666666665,1.0373549697829252,-4.3036666666666665,1.6604578685812337,0.3293333333333333,0.4109748573007031,7.349,1.1555159020974128,2.831666666666667,4.574227184272043,5.184333333333334,10.79538741006238,-4.676333333333333,4.8533186927434855,2.2356666666666665,1.397928586635717,0.927,1.421699335302651,1.844666666666667,0.3326925507632135,0.1031875666666666,0.0011259817508882,0.0138711533333333,3.326191866584636e-05,0.0122273433333333,1.3357111713739912e-05,4306.422666666666,84.63755021462649,888.752,0.0,1481.254,0.0,6676.429,84.63697465647002,30.452,0.1747598352024864,2.9810000000000003,0.0,4.968,0.0,38.401,0.1747598352024855,24.653666666666663,0.720150215811489,30.901333333333337,0.0085049005481153,41.521,0.0,97.07566666666666,0.7248567674605306,-0.3842548666666666,0.000358915649329,-0.2966472999999999,0.0005531660781356,0.0876075666666666,0.0004897774732808,-0.3404510999999999,0.0003968203245802,5513.607386666667,3.0518015772093263,118.83547866666667,0.0356117440787902,-1207.6164991060475,0.0028916872286649,-1205.0339922267951,0.0,-2.582506879252454,0.0028916872286321,-5.878473552410598,0.855842921333963,-3.9736130378951375,1.2851774977837571,0.3157534610606175,0.3899707830079547,7.189130682560332,0.8242898496589158,0.0827831185720426,0.005706434407161,0.0136815363220923,4.144104489612578e-05,0.011889905757679,0.000148200698906,-76.52875819145204,0.0029675810733458,729.91195848065,0.3246476645571381,-3106.808959515052,0.7133173381770822,1245.8160165578292,0.3888216427566808,-0.2931303248370531,0.0004625233817719,-0.001979299680112,0.0004346318372219,0.2911510251569411,0.0006519997565113,7.922627005955586,2.383924539593334,[H][S][C][N][=C][N][=C][Branch1][Ring1][S][H][N][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][=Ring1][=N],"InChI=1S/C5H4N4S2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",[H]Sc1nc2nc(S[H])n([H])c([H])c-2n1
281021,[H]Sc1nn2c(C([H])([H])[H])nnc2s1,171.98773812799996,0.0,14.0,0.0,10.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.769653170413,1.9763160115259623e-05,-25.463326927124,0.0,-3.306326243289002,1.976316011503146e-05,-28.674518490895338,2.5995755452200048e-05,-28.719938244616667,7.782641945893179e-05,2.762333333333333,0.0575528742404177,2.627,0.0754387168501694,0.1006666666666666,0.5912912423952628,3.846333333333333,0.0020816659994663,9.062666666666669,0.3985553077470341,-13.096666666666666,0.2111263444796338,-12.308333333333332,0.871599296313009,1.4453333333333334,2.002231338615329,0.0056666666666667,3.2990341515863904,3.2456666666666667,0.4882236509360576,0.07338069,9.37041621273647e-06,0.0242415899999999,1.939149298018105e-06,0.01828396,1.1757976016305651e-06,4057.392,17.065371604509725,888.752,0.0,1481.254,0.0,6427.399,17.065371604509345,27.322000000000003,0.0096436507609918,2.9810000000000003,0.0,4.968,0.0,35.271,0.0096436507609892,23.988666666666663,0.217782766382774,30.28533333333333,0.0005773502691903,41.32,0.0,95.594,0.2183277352971873,-0.3891766,7.304909308127566e-05,-0.2913284,7.299315036416041e-06,0.0978481666666666,6.597896129322243e-05,-0.3402524666666666,4.011537527349744e-05,4731.3508563333335,0.0190240921552092,109.545702,0.0002816540431148,-1169.4979883883252,5.737483017153879e-05,-1167.2358927228331,0.0,-2.2620956654918696,5.7374830013141154e-05,3.746565454236259,0.0623373033474762,2.710633726400596,0.091081175902376,0.1667843484751473,0.6523970401467124,4.658752231601185,0.001570197716124,0.0620475254037718,0.0007075107572293,0.0210712387188583,6.583902151453503e-05,0.0158375954777096,1.1058411452505432e-05,-72.75523002742229,0.0001436287022602,680.94881779529,0.0103267104104529,-2956.9606994043547,0.0196504997383016,1179.275032576718,0.0091332553304771,-0.3242029819508807,8.886807700583182e-05,0.0197046545815485,1.3040679170487632e-05,0.3439076365324293,7.816428926987371e-05,9.358208260738548,2.6625856024333334,[H][S][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][N][=C][Ring1][=Branch2][S][Ring1][N],"InChI=1S/C4H4N4S2/c1-2-5-6-3-8(2)7-4(9)10-3/h1H3,(H,7,9)",[H]Sc1nn2c(C([H])([H])[H])nnc2s1
281044,[H]Sc1nnc(-c2c([H])c(Cl)c([H])c(Cl)c2[H])o1,245.942139108,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.42581468583167,0.0019690039336353,-37.011064439922,0.0,-4.414750245909667,0.0019690039336372,-41.30927598184467,0.0018452753725386,-41.363000673975336,0.0017561891957004,-0.4973333333333333,0.8523839119395282,0.2956666666666667,3.6184850881734105,-0.5103333333333334,0.7930651507495039,3.0033333333333334,1.346092245477008,-1.3613333333333335,7.2445886241617155,0.7773333333333342,12.179418431654828,-3.738,6.4595699547260885,-2.243,3.4006427333667384,-0.3623333333333332,2.3196879818918177,5.098999999999999,1.8648327002709923,0.0251041899999999,6.79312453882894e-05,0.0079459003333333,2.0681097561138737e-05,0.0060358693333333,8.258571688453904e-06,6109.543333333334,27.30767724163476,888.752,0.0,1481.254,0.0,8479.549333333334,27.307677241635997,39.556,0.0798310716450719,2.9810000000000003,0.0,4.968,0.0,47.505,0.0798310716450718,37.117,0.1893884896185595,33.56066666666667,0.0011547005383755,42.395,0.0,113.073,0.1876619300763978,-0.4128251999999999,0.0003744046874706,-0.3043786,0.0009914458986752,0.1084466333333333,0.0006171001971587,-0.3586018666666666,0.0006829197341806,8651.518906,1.4820504549701845,147.77268933333335,0.0172013508287486,-1809.5948913182983,0.0010657151598012,-1806.365507422676,0.0,-3.229383895622353,0.0010657151599012,0.1484366384498247,0.6698887010876304,0.5793947112809684,3.597923297014922,-0.4252334958702982,0.7869447450805442,3.061735194106964,0.8715412475980389,0.0252182833986459,5.961228803601189e-06,0.0079644581548757,3.092543563532631e-05,0.0060649188841038,1.7472529651561333e-05,-106.7444927536282,0.0018778369076781,1089.3305995389512,0.2627009308791027,-4651.732934374123,0.4540068247432052,1859.5612754002248,0.1905352839687175,-0.3189714967065892,0.0006955295660608,-0.011441404402497,0.0007252743566099,0.3075300923040922,3.107537454764357e-05,8.368324353723574,2.950984718286666,[H][S][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][H][O][Ring1][S],"InChI=1S/C8H4Cl2N2OS/c9-5-1-4(2-6(10)3-5)7-11-12-8(14)13-7/h1-3H,(H,12,14)",[H]Sc1nnc(-c2c([H])c(Cl)c([H])c(Cl)c2[H])o1
281045,[H]Sc1nnc(-c2c([H])c(Cl)c([H])c([H])c2Cl)o1,245.942139108,0.0,18.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.42418239567866,0.0018355511162441,-37.011064439922,0.0,-4.413117955756671,0.0018355511162469,-41.30754169604334,0.0017197070095749,-41.361131134775,0.0016475377615061,-1.691,1.241178875102215,0.2836666666666667,3.698720364306193,-0.0139999999999999,0.8698108989889699,3.422333333333333,1.6800646812945426,-1.0706666666666669,8.375582686197621,-6.582333333333334,10.874356318115264,-2.755333333333333,6.893994512133974,-0.4746666666666668,3.2414213446161755,-0.4366666666666668,2.638592490956748,3.826000000000001,2.0597288656519823,0.02536135,0.0055959703357773,0.0096233776666666,0.0007642921595282,0.0068980126666666,3.546942390754797e-05,6085.924,28.39815101375425,888.752,0.0,1481.254,0.0,8455.930333333332,28.397577015184623,39.45033333333333,0.0765593451730963,2.9810000000000003,0.0,4.968,0.0,47.39933333333333,0.0765593451731013,37.148,0.1943013123990652,33.245,0.1221106056000061,42.395,0.0,112.78866666666666,0.1904214623757896,-0.4068437333333333,0.0007920439150282,-0.3025905,0.0009884390168341,0.1042533,0.0004023493382621,-0.3547171333333334,0.0008727623750674,8655.834197333335,3.3224064926337658,147.81143333333333,0.0298999953400312,-1809.5867956784807,0.0015390204595341,-1806.365507422676,0.0,-3.221288255805121,0.0015390204596273,-1.1082644145917528,1.2294185023314308,0.0360848730536185,3.540729502360691,-3.095036749137248e-05,0.8229984239605931,3.150346060958135,1.2972545665441493,0.0249636745569779,0.0051879908220204,0.0095103195947445,0.0007406742857043,0.0068861176724671,4.658600875604427e-05,-106.7511732489432,0.0024775982443752,1122.6906395608655,2.393441672951972,-4718.8125348439,4.642203677055424,1893.2957925771757,2.246052318387738,-0.3136574247251031,0.000708444530794,-0.0089793740718613,0.0012392998559405,0.3046780506532417,0.0006359821192905,8.290716307545624,2.83687824762,[H][S][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][Cl][O][Ring1][S],"InChI=1S/C8H4Cl2N2OS/c9-4-1-2-6(10)5(3-4)7-11-12-8(14)13-7/h1-3H,(H,12,14)",[H]Sc1nnc(-c2c([H])c(Cl)c([H])c([H])c2Cl)o1
281073,[H]Sc1nnc(-c2c([H])c([H])c(Cl)c([H])c2[H])o1,211.98111146,0.0,18.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.379235956903,0.0019931560108273,-32.92202206889699,0.0,-4.457213888006008,0.0019931560108262,-37.254261682011,0.0018676279060909,-37.30462799465433,0.001774237508667,-0.5853333333333334,0.6491396870730778,0.3726666666666667,2.7036348372761685,-0.2693333333333332,1.1770184082389423,2.2556666666666665,1.5227614170753514,-3.3723333333333336,5.793746139876456,3.1790000000000003,9.98547485100233,0.4713333333333333,2.90353170007378,-1.3146666666666669,3.7092568438075753,0.553,1.6188443408802466,2.901,3.180637829115412,0.09013844,0.0009840362064985,0.0077154773333333,1.761768640694193e-05,0.0071071639999999,8.799526635053302e-06,5271.537666666667,27.148443129088346,888.752,0.0,1481.254,0.0,7641.543666666666,27.148443129088484,35.54,0.073627440536799,2.9810000000000003,0.0,4.968,0.0,43.489,0.073627440536799,31.89933333333333,0.1898876861024271,32.157666666666664,0.0072341781380682,41.948,0.0,106.00466666666668,0.1973735882364549,-0.4023512666666666,0.0004982037468078,-0.2927987666666666,0.0009801573360095,0.1095524666666666,0.0004828792015953,-0.3475749999999999,0.0007389953924077,7192.740935999999,1.44651251037084,135.2990563333333,0.0175557799124318,-1350.1458042948348,0.0011158626329482,-1346.879350628342,0.0,-3.26645366649268,0.0011158626329178,0.1863370337341178,0.4134551015632766,-0.0236292696169054,2.878382471316516,-0.2279961909613,1.329601574656626,2.5053729664602917,0.969238727734128,0.0874223118776427,0.0011608704524864,0.007748641051621,1.1356993988209818e-05,0.0071312510215201,1.5883357884482717e-05,-86.26998675198763,0.0018128572371793,880.1886139209382,0.1634711687680619,-3599.9227026021576,0.2693104305653532,1455.8670015039331,0.1051954275973568,-0.3068452636302911,0.0006839051914176,-0.0014874624827678,0.0007026667605869,0.3053578011475231,4.2394787118541855e-05,8.309213270145712,2.9810759914533334,[H][S][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][H][O][Ring1][S],"InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)",[H]Sc1nnc(-c2c([H])c([H])c(Cl)c([H])c2[H])o1
281075,[H]Sc1nnc(-c2c([H])c([H])c(F)c([H])c2[H])o1,196.010662,0.0,18.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.555528412676,0.0020124867816209,-33.05883689817399,0.0,-4.496691514502008,0.0020124867816208,-37.429607417550336,0.0018860198714917,-37.47882524743,0.0017993394708709,-0.3609999999999999,0.8505992005639318,0.4473333333333332,3.7143721317785774,-0.248,0.260616576602487,2.982,1.3544641006686002,-11.036,7.218573751095157,2.4713333333333325,15.478379027964568,4.460333333333334,5.078809145196671,0.0479999999999999,1.158515860918615,0.7186666666666667,1.598745237157357,6.575666666666667,2.4766857558708035,0.0913661433333333,0.0009743258228299,0.009934031,2.5333534830339395e-05,0.0089602639999999,1.1582270804957052e-05,5039.058333333333,26.811298557386664,888.752,0.0,1481.254,0.0,7409.064333333333,26.811298557386447,34.709666666666664,0.0763958986682749,2.9810000000000003,0.0,4.968,0.0,42.65866666666667,0.0763958986682749,30.217,0.1840570563711163,31.662666666666667,0.0066583281184795,41.708,0.0,103.58766666666668,0.1905527048701631,-0.4058942333333333,0.0004279182203801,-0.2933941,0.0010327386939589,0.1125001333333333,0.0006055949333781,-0.3496441666666666,0.0007302108896293,6046.268148333334,1.3449753713169257,123.47944766666669,0.0182851561747018,-989.8257758172643,0.0011263272936139,-986.505172405346,0.0,-3.320603411918304,0.0011263272936305,-0.1836469937953796,0.663835396212643,0.5962998069468587,3.72196311544526,-0.3240648273124879,0.3759659635075209,3.0737226848205856,1.0024256044908966,0.0879155464264891,1.2240397527129227e-05,0.0095900608365321,2.2093521398286305e-05,0.0086985880726755,1.3189051869028865e-05,-73.01109611550838,0.0018802397207705,807.633244564642,0.1312971200713056,-2958.9073211197497,0.2091317306555595,1234.4678729405748,0.0771070465221615,-0.3072554886852974,0.0006729711529195,0.0049434761778849,0.0007171421385411,0.3121989648631825,5.218914975260916e-05,8.495370912478004,3.0612861281866666,[H][S][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][F][C][Branch1][C][H][=C][Ring1][#Branch2][H][O][Ring1][S],"InChI=1S/C8H5FN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)",[H]Sc1nnc(-c2c([H])c([H])c(F)c([H])c2[H])o1
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281094,[H]Sc1nnc(-c2c([H])c([H])c([H])c(Cl)c2[H])o1,211.98111146,0.0,18.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.377425710892666,0.0017719922805607,-32.922022068897,0.0,-4.455403641995667,0.0017719922805625,-37.252539996232,0.0016505237603184,-37.30296813572934,0.0014902849357445,-1.6003333333333334,0.7177216266306412,0.7030000000000002,2.7516702200663508,0.3956666666666666,1.445232276602392,3.155333333333333,0.2549006342348587,1.93,4.003669816555806,11.277333333333331,8.014261434052006,-4.440666666666667,2.307533387262974,6.775333333333333,4.7900584895524325,-3.42,0.741190933565704,2.51,2.2761232391942228,0.05151524,0.0119271811864497,0.0095155136666666,0.0006833093531076,0.0079726463333333,0.0002379160983231,5282.897,23.79447164784334,888.752,0.0,1481.254,0.0,7652.903333333333,23.793895043337333,35.608000000000004,0.0753856750317972,2.9810000000000003,0.0,4.968,0.0,43.557,0.0753856750317972,31.77733333333333,0.2222888511224372,32.409333333333336,0.1154700538379201,41.948,0.0,106.13533333333334,0.3373860301395627,-0.406288,0.0002213626210542,-0.2946430666666666,0.0010165219345067,0.1116448999999999,0.0007951030310595,-0.3504655,0.000618956371645,7193.7771170000005,0.0306988405636095,135.30993566666666,0.0041000066260236,-1350.1445801564405,0.0009172228663343,-1346.879350628342,0.0,-3.265229528098037,0.0009172228663507,-0.7529265395327585,0.4341739968582561,0.4360206551413728,2.910844171715281,0.3445760526878385,1.535895518659298,2.854330238766229,0.3366181671930572,0.0464057100839548,0.0109148860121229,0.009452946047708,0.0006108465054899,0.007793270467776,0.0001507433847604,-86.26834637170388,0.0017230714492778,888.9772812864003,1.7577347748723642,-3617.464112767126,3.430659072645597,1464.619388316815,1.672136864899415,-0.312686632889434,0.000289061692747,-0.0027897660111746,0.0007510975879985,0.3098968668782593,0.0004627665020903,8.432727603371067,3.038014031859998,[H][S][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][H][O][Ring1][S],"InChI=1S/C8H5ClN2OS/c9-6-3-1-2-5(4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)",[H]Sc1nnc(-c2c([H])c([H])c([H])c(Cl)c2[H])o1
281096,[H]Sc1nnc(-c2c([H])c([H])c([H])c(F)c2[H])o1,196.010662,0.0,18.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.55490264846933,0.0019244582129564,-33.058836898174,0.0,-4.496065750295332,0.0019244582129563,-37.42901327334767,0.0017983447029501,-37.478169765632,0.0016948067995522,-0.6699999999999999,1.491972854980948,2.2426666666666666,3.3389747428414807,-0.811,1.9197541509266232,3.9676666666666662,1.628132160892762,-4.723,7.52792288749028,-7.411333333333332,11.990537825024084,0.1596666666666666,5.588908420553457,-1.381,2.139511860214848,0.1573333333333333,3.355267550186324,4.563666666666666,1.947125145781168,0.0709123966666666,0.0096619197348266,0.0109968966666666,0.0004905482225361,0.0094950153333333,0.0001678655599649,5037.254333333333,24.369408370605644,888.752,0.0,1481.254,0.0,7407.260666666666,24.369643767058605,34.724,0.0727461339178915,2.9810000000000003,0.0,4.968,0.0,42.673,0.0727461339178956,29.987333333333336,0.1935725531508378,31.763,0.0805791536316943,41.708,0.0,103.459,0.2523885892824797,-0.4077839333333333,0.0003438429922702,-0.2958888666666666,0.0010230492135442,0.1118950666666666,0.0007745686046654,-0.3518364,0.0006575546593249,6047.790901333334,1.476581065170707,123.49308266666668,0.0185153441591979,-989.8251802919492,0.0010610264037599,-986.505172405346,0.0,-3.320007886602904,0.0010610264037971,-0.2300348661351973,1.3001507815136366,1.7820220968458365,3.3923390048683,-0.6538923784345109,1.7168008788860687,3.6606827869838905,1.236529251483458,0.067257309795033,0.0081381291843619,0.010504756835297,0.0003362447943893,0.0090766830825312,9.823153895920887e-05,-73.01009308036971,0.0017034492180709,811.4805120344431,0.8448358104005765,-2966.5770970269077,1.6497880358200232,1238.2899945971958,0.805324747966001,-0.3128919079210579,0.0006250868084892,-0.0019852692603011,0.0007480831369236,0.3109066386607567,0.0005398575853185,8.460204907253317,3.0448214170933325,[H][S][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][F][=C][Ring1][#Branch2][H][O][Ring1][S],"InChI=1S/C8H5FN2OS/c9-6-3-1-2-5(4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)",[H]Sc1nnc(-c2c([H])c([H])c([H])c(F)c2[H])o1
281102,[H]Sc1nnc(-c2c([H])c([H])c([H])c([H])c2Br)o1,255.93059588,0.0,18.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.904677256620005,0.0009266989661606,-32.48783630517,0.0,-4.416840951450003,0.0009266989661606,-36.77992496722968,0.0008212652103356,-36.83121510980467,0.0008526252463318,-2.769333333333333,1.200122632622739,-2.3346666666666667,3.2187606828301685,1.048,1.1924541919922964,4.791,0.3516077359786047,11.533,6.720369707092014,2.269,6.648694007096432,-12.556666666666668,4.750620626121742,-0.8096666666666668,2.444212824885209,6.481999999999999,2.0474308291124266,1.0233333333333334,2.521785346403086,0.0293348433333333,0.0008670011975962,0.0117115733333333,0.0011155508126631,0.0083535526666666,0.0004837560693762,5399.429,12.081637802880945,888.752,0.0,1481.254,0.0,7769.435333333334,12.081201692436652,35.84733333333333,0.0398036849215422,2.9810000000000003,0.0,4.968,0.0,43.79633333333334,0.0398036849215422,32.733666666666664,0.0705998111423345,32.702,0.1195115057222529,42.514,0.0,107.94933333333331,0.0792548631525757,-0.4041871666666667,9.785955923328168e-05,-0.2978680666666666,0.0005999248730743,0.1063191,0.0005023477779387,-0.3510276333333333,0.0003488203883566,7821.872969,3.671826223408996,141.99979366666665,0.026789870517294,-3463.9844240695707,0.000459580333402,-3460.747872636113,0.0,-3.236551433457256,0.0004595803334303,-1.5674570915634771,0.5666020355318455,-1.0331070796532418,3.0859918755113447,0.5273620333640601,1.1867332948284004,3.36140923521125,0.0873246519268415,0.021808233446896,0.0010051784736809,0.0113036853668265,0.0003635219102979,0.0074457748241837,0.0002743110064644,-134.08429838525623,0.0033254137831165,1145.7421287705663,9.838250083091191,-7078.19555641838,19.31903781564291,2602.5628089706743,9.47716419409262,-0.3096184659713766,6.068844161609261e-05,-0.0008197141701205,0.0015256275575538,0.308798751801256,0.001465483230471,8.402846354764698,2.89309155774,[H][S][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][Br][O][Ring1][S],"InChI=1S/C8H5BrN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)",[H]Sc1nnc(-c2c([H])c([H])c([H])c([H])c2Br)o1
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281438,[H]Sc1nnc(N([H])C(=O)C([H])([H])[H])s1,174.98740378,0.0,15.0,0.0,10.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.44167248992933,0.0022216727689452,-27.018592480157,0.0,-3.423080009772337,0.0022216727689438,-30.336532834426333,0.0021729169281697,-30.384538662811,0.0024328443898425,-2.5746666666666664,3.2703212890071414,0.7903333333333333,1.0344009538536465,0.9776666666666666,1.0520657457275822,3.939333333333334,1.382680850136189,2.556,6.901753327959497,3.074666666666667,11.427316278695246,-2.3016666666666667,0.7058911625267265,-1.9893333333333332,0.7047172009631475,-3.1779999999999995,4.415945085709287,-0.2539999999999998,7.388938489390745,0.1049991999999999,0.0015252860026892,0.0176431233333333,0.0005180590623021,0.0151474299999999,0.0004102183093183,4756.874666666667,68.53343830082747,888.752,0.0,1481.254,0.0,7126.881,68.53358609470239,30.782,0.0801685723959212,2.9810000000000003,0.0,4.968,0.0,38.731,0.0801685723959191,29.23266666666667,0.821676538142189,30.432666666666663,0.0696156112760177,41.371,0.0,101.03666666666668,0.7524422458457037,-0.3949879666666667,0.0070591864377797,-0.2839134333333333,0.0066377679873081,0.1110744999999999,0.0008988910556902,-0.3394506666666666,0.0068369489923015,4807.712616333333,3.3096488217556117,109.84365033333334,0.0373075942179802,-1190.600658138046,0.0037644490676384,-1188.1926482714016,0.0,-2.4080098666443064,0.0037644490675063,-2.449561542064718,2.5293166725187355,1.1445377809623904,1.3985871262088825,0.6980594660156473,0.8465349974977059,3.685842134582544,0.623193523418827,0.0924025178734129,0.0061427024166011,0.014896902252127,0.0007569518687302,0.0129672196679105,0.0006384149158117,-74.20100469400101,0.0057178608784876,685.1392521391639,4.639043981963519,-2996.4243151118512,9.721990897308354,1194.8913339914427,5.0850755877474585,-0.304414267222065,0.004966157752139,0.0256149393442035,0.0072544049099269,0.3300292065662686,0.0023384847206499,8.980556751557362,3.0224926492999997,[H][S][C][=N][N][=C][Branch1][P][N][Branch1][C][H][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H][S][Ring1][=N],"InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)",[H]Sc1nnc(N([H])C(=O)C([H])([H])[H])s1
281476,[H]Sc1nnc(N([H])C(=O)c2oc([H])c([H])c2[H])s1,226.98231840000005,0.0,19.0,0.0,14.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.91403177937334,0.0045300401714694,-36.16608854462799,0.0,-4.747943234745345,0.0045300401714662,-40.78477637503101,0.004539271609739,-40.83854510363833,0.0042405244928503,-1.796,3.931909968450448,0.1796666666666666,0.6379375622530259,0.11,2.0682524023919324,3.731,2.0426499944924483,7.104666666666667,10.448749319097155,7.766333333333333,9.946942763147543,-5.075333333333333,9.67962087756196,1.7573333333333334,6.996515299299597,0.917,5.093475336153106,-2.029333333333333,6.476950233970717,0.0526720133333333,0.0235091243793177,0.0098081433333333,0.0022940343587584,0.0082292926666666,0.0013683900601299,6255.274,61.45996034004592,888.752,0.0,1481.254,0.0,8625.280333333334,61.45976131041719,40.532,0.0910659101969551,2.9810000000000003,0.0,4.968,0.0,48.481,0.0910659101969551,38.624,0.4937296831263036,32.396,0.1376989469821767,42.146,0.0,113.16566666666668,0.6303057459148914,-0.3978575666666666,0.0067499480067133,-0.2994166666666666,0.0009991217660191,0.0984408333333332,0.0071494900631676,-0.3486371,0.0032405512602024,8056.036875000001,5.91964623839309,143.224094,0.0590933926255751,-1379.9038255636735,0.0072474293754468,-1376.5636262347916,0.0,-3.340199328881833,0.007247429375347,-1.7427762921975984,4.175314469153405,0.0746327681239773,0.6592095516581313,0.5470586401554683,2.204488312232108,4.181055090808911,1.2324418750015436,0.0515856207848164,0.0228084939021143,0.0090849599149405,0.002298852759748,0.0077052307666285,0.0014641354247225,-91.51655857631438,0.0042254424572968,1050.172348909552,21.12235151626787,-3980.1291400905393,42.12475112134741,1641.578588667975,21.00247391060376,-0.3058253451397177,0.0057372042405547,-0.0013847266462876,0.005084513108538,0.30444061849343,0.0102199232425593,8.284255446072123,2.678712892166665,[H][S][C][=N][N][=C][Branch2][Ring1][#Branch1][N][Branch1][C][H][C][=Branch1][C][=O][C][O][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H][S][Ring1][P],"InChI=1S/C7H5N3O2S2/c11-5(4-2-1-3-12-4)8-6-9-10-7(13)14-6/h1-3H,(H,10,13)(H,8,9,11)",[H]Sc1nnc(N([H])C(=O)c2oc([H])c([H])c2[H])s1
281480,[H]Sc1nnc(N([H])C([H])([H])[H])s1,146.99248916,0.0,13.0,0.0,8.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-24.21625530321533,3.6027332107125504e-05,-21.457689158416,0.0,-2.758566144799339,3.6027332107125504e-05,-24.122403541492,3.5543341458372504e-05,-24.166976547366005,0.0002698097209248,-3.793,1.1326133497359103,-0.3540000000000001,1.456341649476523,1.9563333333333333,3.225667889497202,5.248333333333334,0.0886246767742109,1.4046666666666667,2.826009613099951,1.1610000000000005,6.088055436672699,0.7149999999999999,1.5524822060171897,0.3043333333333328,7.3877540791050516,-1.7143333333333333,1.177769643577781,-2.12,3.4075263755398875,0.1466348666666666,0.010274982024964,0.0284282266666666,0.0010902484421604,0.0239211566666666,0.0005360524109015,3896.364666666667,73.52302186617008,888.752,0.0,1481.254,0.0,6266.370666666667,73.52302186617008,24.97133333333333,0.1450149417588879,2.9810000000000003,0.0,4.968,0.0,32.92033333333333,0.1450149417588863,23.785,0.6492403253033501,29.174666666666667,0.0075718777943992,40.852,0.0,93.812,0.6414608327871617,-0.3783146666666666,0.0004868600859932,-0.2604302333333333,0.000491697064597,0.1178843999999999,3.761236498808065e-05,-0.3193725,0.000488924053407,3642.1466503333336,2.394970758090131,96.438861,0.0301686570300988,-1077.3658529742297,0.0001064703271252,-1075.4178693159347,0.0,-1.9479836582950916,0.0001064703270948,-2.835943716333157,1.4067156798810032,-0.0337364221751628,1.9528112014650456,1.8422496460239897,3.89500426431637,5.039795202661777,0.1430848855521401,0.14417461854865,0.011149256368842,0.0219505078217135,0.0010052808966904,0.0191206418223113,0.0006001902165416,-64.38509662352706,0.0012046513010696,510.1880119171383,1.85038772935104,-2493.6985511001744,3.6084389029768618,970.534406362186,1.7567998404644425,-0.2853161114146427,0.000433483259964,0.0468687449916493,0.0017352165055589,0.3321848564062921,0.0021553841096282,9.039215001614178,3.207799562159999,[H][S][C][=N][N][=C][Branch1][=N][N][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][S][Ring1][O],"InChI=1S/C3H5N3S2/c1-4-2-5-6-3(7)8-2/h1H3,(H,4,5)(H,6,7)",[H]Sc1nnc(N([H])C([H])([H])[H])s1
281482,[H]Sc1nnc(N([H])N([H])[H])n1N([H])[H],146.03746519199996,0.0,15.0,0.0,9.0,0.0,7.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,7.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-28.051390810801,0.0016638085467899,-24.728891164422,0.0,-3.322499646379005,0.0016638085467907,-27.93689196649533,0.0015551837481793,-27.982414832541668,0.0017038397606915,-1.522333333333333,2.235668207345028,5.684,1.8932688662733563,-0.9066666666666668,1.6993911654864318,6.350333333333334,2.0382125338966333,2.8426666666666667,4.798803427244477,4.705666666666667,3.4172190935515583,-7.016333333333333,4.035462963940238,2.2256666666666667,0.8087331657186648,0.4300000000000001,2.6447379832414404,4.174333333333333,2.8384575623625827,0.1043247733333333,0.0091391235265441,0.03201759,0.0019932524994841,0.0248558,0.000920159110589,4317.168333333334,91.2878868434,888.752,0.0,1481.254,0.0,6687.174999999999,91.28846321962097,28.301666666666662,0.3409345000631832,2.9810000000000003,0.0,4.968,0.0,36.251,0.3412198704647793,25.621333333333336,0.5725751770146297,29.358666666666664,0.0170391705588417,40.831,0.0,95.811,0.5882074463996555,-0.3716941333333333,0.0027005216650368,-0.2206305999999999,0.0040574829796316,0.1510635333333333,0.0024988644567749,-0.2961623666666667,0.0032119949880616,3480.600782,1.3581937400874242,92.28248766666668,0.0123519683181905,-805.8689785957741,0.0022528620711984,-803.7175839677972,0.0,-2.151394627976894,0.0022528620711981,-0.9179916303829948,2.2795114425736203,5.764369736147372,1.3863369407911743,-1.1771745423932998,1.7863858086999818,6.406849246075026,1.3864744434855376,0.0957890953515575,0.0059277326869769,0.0284701905652565,0.0018697777930134,0.0222523473414956,0.00103693292214,-56.57639153403752,0.0018443397985953,539.8440461180016,2.514856503285812,-2175.071915093606,5.145703086744206,885.9424953931557,2.6330043472944253,-0.2810153528681484,0.0025817243091446,0.0857292512188617,0.0058476993226249,0.3667446040870101,0.00551937519538,9.979634119653268,4.110650230946667,[H][S][C][=N][N][=C][Branch1][#Branch2][N][Branch1][C][H][N][Branch1][C][H][H][N][Ring1][#Branch2][N][Branch1][C][H][H],"InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)",[H]Sc1nnc(N([H])N([H])[H])n1N([H])[H]
281487,[H]Sc1nnc(N([H])[H])s1,132.976839096,0.0,10.0,0.0,7.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-21.048059112029332,1.0035917356468073e-06,-18.877427259179,0.0,-2.170631852850333,1.003591735621135e-06,-20.983470162200334,1.796757717461019e-05,-21.023601375478336,3.974048576183895e-05,-3.387333333333333,0.0774101629848001,2.56,0.6321067947744273,-2.150333333333333,0.7282227223407227,4.824666666666666,0.0113724814061544,6.660333333333334,0.4349210656352869,1.4496666666666669,2.3884602431971382,-2.651333333333333,2.357871568456037,-4.3406666666666665,3.0432075731591715,1.98,0.5935309595968857,-4.009666666666667,1.932758219057245,0.1739179999999999,1.0359536669144514e-05,0.0411369433333333,2.086392420747913e-06,0.0332830766666666,2.247672870622416e-06,2830.4926666666665,8.543867644886285,888.752,0.0,1481.254,0.0,5200.499,8.544170351766518,20.224666666666668,0.0386953916291508,2.9810000000000003,0.0,4.968,0.0,28.173666666666666,0.0386953916291493,15.601666666666668,0.045785732857882,28.30733333333333,0.0005773502691921,40.554,0.0,84.46333333333332,0.0463609030685719,-0.3860687333333333,0.0001614065157709,-0.2658771,0.0001847485588576,0.1201916666666666,2.328955416782747e-05,-0.3259729,0.0001730946272996,2756.665978333333,0.0321818707557021,84.73066266666667,0.0003439074487899,-1038.0979295112768,2.5578509229709244e-05,-1036.6147843133149,0.0,-1.4831451979622063,2.5578509391170414e-05,-2.475039859300949,0.0966564675735463,2.9344872225478045,0.8211401788042983,-2.6713524521413734,0.949840476927638,4.788560897213023,0.0089235690203261,0.1623407033380381,0.0020024484661872,0.0356660503120414,0.0001857483941649,0.0295618868123395,0.0002284790000245,-60.199586224405685,0.000153233286257,421.55271914388703,0.0058950086456592,-2264.8387399859967,0.0088453089839334,865.3903729000427,0.0035949401424234,-0.2940726140148017,0.0001933148953116,0.0436480199219887,0.0001318506738782,0.3377206339367904,0.0001393941331396,9.18985125830758,3.2705835183333325,[H][S][C][=N][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][S][Ring1][Branch2],"InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)",[H]Sc1nnc(N([H])[H])s1
281489,[H]Sc1nnc(N([H])c2c([H])c([H])c(Cl)c([H])c2[H])s1,242.969166872,0.0,20.0,0.0,14.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-39.99578978641066,0.0029936698924949,-35.300178914137994,0.0,-4.695610872272678,0.0029936698924974,-39.85597952151633,0.0029009481593737,-39.910477880274,0.0026619809785933,-0.5476666666666666,1.4729295072519026,0.8523333333333333,1.3098573713703845,-0.8353333333333334,1.2121923664721426,2.300333333333333,0.0274286954362274,-16.279,5.536381760680887,2.994333333333333,11.99591356810032,8.88,5.745961625350452,1.104666666666667,5.262142561099361,-0.6509999999999999,1.4314122397129343,7.398666666666666,3.92011407146952,0.0670616033333333,0.0085341167937305,0.0056193143333333,0.0002594611685904,0.005177827,0.0001631272110562,6466.501,50.40248038539316,888.752,0.0,1481.254,0.0,8836.507,50.40248038539276,42.63466666666667,0.0479617903474522,2.9810000000000003,0.0,4.968,0.0,50.583666666666666,0.0479617903474601,39.25933333333334,0.4474643374989024,33.088,0.0554256258422066,42.354,0.0,114.70133333333332,0.5028879928307411,-0.3822823666666666,0.0006558874700231,-0.2775888666666666,0.0012328173438645,0.1046935,0.0005769838732581,-0.3299356,0.0009443152916266,9815.060042333333,2.293262442657087,159.658998,0.0185256619584805,-1728.3597269559311,0.0028255821953783,-1724.8995091287354,0.0,-3.4602178271955686,0.0028255821953948,0.4373494694147002,1.811491907367843,1.4550013383037177,1.802936502348742,-1.172593836028586,1.6257610254498776,3.089012640545321,0.6221759151495014,0.0649051014837779,0.010573112145454,0.0055814353510856,0.0002604032442659,0.0051378545514687,0.0001462659332751,-104.06863753820862,0.0025901757227369,1086.0863141617376,4.968503675654634,-4532.477696713412,9.590572444081596,1822.110543151049,4.622276655179331,-0.2846844296600635,0.0005634432860837,0.0232664729130151,0.0023758238529276,0.3079509025730787,0.0029390401302032,8.379775190277075,2.8488567059,[H][S][C][=N][N][=C][Branch2][Ring1][#Branch2][N][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][H][S][Ring2][Ring1][C],"InChI=1S/C8H6ClN3S2/c9-5-1-3-6(4-2-5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)",[H]Sc1nnc(N([H])c2c([H])c([H])c(Cl)c([H])c2[H])s1
281493,[H]Sc1nnc(N([H])c2c([H])c([H])c([H])c([H])c2Cl)s1,242.969166872,0.0,20.0,0.0,14.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-39.99226371066033,0.0035658317080263,-35.300178914137994,0.0,-4.692084796522345,0.0035658317080274,-39.85268015416067,0.0034390951875437,-39.906957873976665,0.0035180466643607,-3.075333333333333,0.4934332106104466,-0.5913333333333334,0.7966758019002042,1.651,0.7571069937597988,3.619666666666667,0.7739381973603141,3.462666666666667,1.599611619529357,0.272,0.6802844993089289,-2.824666666666667,2.8251535061538395,-1.602666666666667,0.1270328041622847,-0.0209999999999999,3.4719635654770338,-0.6376666666666666,3.219078491328432,0.0382047866666666,0.0006749691625795,0.0088832436666666,0.0008043051964859,0.0080323619999999,0.0012350932477753,6475.122666666667,40.850101986816426,888.752,0.0,1481.254,0.0,8845.128999999999,40.85040508979069,42.720333333333336,0.2073073402784709,2.9810000000000003,0.0,4.968,0.0,50.66933333333333,0.207307340278471,39.12266666666667,0.0703159536188839,32.76,0.2364254639415949,42.354,0.0,114.237,0.1664241569003791,-0.3803824666666666,0.0005112564359823,-0.2711551333333332,0.0038787133605531,0.1092273333333333,0.0033686705958483,-0.3257687666666666,0.0021945383941351,9824.726994666666,4.178522331359416,159.72763666666663,0.0297149032698009,-1728.356361234847,0.0036858915954388,-1724.899509128735,0.0,-3.4568521061122888,0.0036858915956682,-3.0595647473194205,0.7805024557806359,-0.918129193867718,0.7311418310123386,1.9430583014930312,0.2666197030964728,3.820660630295552,0.5364017923056453,0.0360786003169704,0.0004699274536624,0.0081824214263022,0.0004740419770769,0.0073552528520816,0.0008981706301086,-104.06858667804194,0.0019587587151922,1154.963555579924,25.46829982634819,-4670.3401167413385,51.35763867182096,1891.0995678038391,25.89538278432305,-0.2855076006276022,0.0010914546303072,0.0242761180152576,0.0021910173361299,0.3097837186428598,0.0032819959766814,8.429648681478318,2.972228658266666,[H][S][C][=N][N][=C][Branch2][Ring1][#Branch2][N][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][Cl][S][Ring2][Ring1][C],"InChI=1S/C8H6ClN3S2/c9-5-3-1-2-4-6(5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)",[H]Sc1nnc(N([H])c2c([H])c([H])c([H])c([H])c2Cl)s1
281494,[H]Sc1nnc(N([H])c2c([H])c([H])c([H])c([H])c2F)s1,226.998717412,0.0,20.0,0.0,14.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.16927141485767,0.0044711685275991,-35.436993743414995,0.0,-4.732277671442671,0.0044711685276003,-40.02852267422633,0.0042966486982887,-40.081558728012,0.0043477399828474,-2.781333333333333,1.0413502452745345,1.4723333333333333,0.9198121184966708,1.147333333333333,1.2721577470319212,3.4843333333333333,1.469933785356787,2.8686666666666665,0.7652126066220639,-0.5503333333333333,0.7928841865829671,-1.9463333333333332,1.401627030751524,-1.1796666666666664,0.9114638409357406,0.0916666666666667,2.1147024219339543,-0.9223333333333332,1.9310529079580736,0.05357588,0.0020297433020704,0.00912366,0.000783968051245,0.0081787583333333,0.0008767824727698,6209.413333333333,19.312959957845315,888.752,0.0,1481.254,0.0,8579.419666666667,19.312382616686808,41.769,0.1005037312740175,2.9810000000000003,0.0,4.968,0.0,49.718,0.1005037312740227,37.10233333333333,0.0533510387277859,32.37533333333334,0.1607928273690523,42.146,0.0,111.62366666666668,0.1078162016272808,-0.3810785999999999,0.0021109079634128,-0.2717949999999999,0.0032643974129998,0.1092835666666666,0.0011535471916368,-0.3264368,0.0026876092033627,8474.316239,8.94308046311339,147.900546,0.0757436115919974,-1368.0378685390715,0.0040200191781446,-1364.5253309057389,0.0,-3.512537633332537,0.0040200191780134,-2.297533461655396,1.4381952965756395,0.2028453573736008,1.424177754400897,1.3024451057281328,1.2183385287487964,3.0370908252812696,1.506456101633594,0.0507070662548058,0.0007893136177601,0.0081742443839426,0.0006303922197526,0.00735516904408,0.0007399671493022,-90.80720937508688,0.0020266440530588,1043.402353364181,17.858513251961746,-3951.402161231013,35.77111969906464,1630.7793421799558,17.91477773123092,-0.2851766635703602,0.0014018235657599,0.0259347606534732,0.0004473788924633,0.3111114242238335,0.0018481332960688,8.465777409124422,2.9737588459933333,[H][S][C][=N][N][=C][Branch2][Ring1][#Branch2][N][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][F][S][Ring2][Ring1][C],"InChI=1S/C8H6FN3S2/c9-5-3-1-2-4-6(5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)",[H]Sc1nnc(N([H])c2c([H])c([H])c([H])c([H])c2F)s1
281499,[H]Sc1nnc(SC([H])([H])C(=O)OC([H])([H])[H])s1,221.959140432,0.0,18.0,0.0,12.0,0.0,7.0,0.0,5.0,0.0,0.0,0.0,1.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.46432214380567,0.0015738585171897,-33.513611274956986,0.0,-3.950710868848674,0.0015738585171891,-37.340064123043,0.0015353526068883,-37.395745773203664,0.001367482182357,-0.8066666666666666,0.6541263894182328,-0.7919999999999999,0.3727304656182533,-0.7336666666666668,1.827261703569944,1.9943333333333333,0.8155086347386726,4.896333333333334,3.2502046602226966,3.7083333333333335,2.2277464697162768,-7.023333333333333,6.309902878280564,7.213,5.2882130252099335,-2.570666666666667,1.7229615008273789,2.127333333333333,4.856122870493841,0.0358539833333333,2.4330508283495343e-05,0.01377663,5.443493455493374e-05,0.0106864699999999,3.055139440352969e-05,6703.244,42.208152281283056,888.752,0.0,1481.254,0.0,9073.250333333332,42.20757890869049,39.952666666666666,0.0821360659718594,2.9810000000000003,0.0,4.968,0.0,47.90166666666666,0.0821360659718554,43.01933333333333,0.3615872416628296,32.092333333333336,0.0065064070986504,42.08,0.0,117.192,0.3555952755591713,-0.3922986666666666,0.0007538061443987,-0.2872720666666666,0.0011725601491323,0.1050265666666666,0.0004187875396108,-0.3397853666666666,0.0009631822586267,7481.211271,0.717062715407274,137.13940200000002,0.0026458834063512,-1647.7595492904702,0.0016736187944255,-1644.9194318742343,0.0,-2.840117416235671,0.0016736187945415,0.1368812512232508,0.2132203100709753,-0.5884818599227529,0.3846322269362738,0.5756693818292514,1.3019924360817987,1.3956083382984288,0.1080237182389601,0.0321009680577936,0.0008296809230376,0.0120833423747241,0.0002011305160466,0.0093574766407402,0.0001791401554027,-98.15108355513289,0.0002406835195944,1018.894709072014,0.6242488190241705,-4293.915014404892,1.228225902088397,1725.420645026208,0.6053052593759266,-0.3048343400263923,0.000625205666228,0.0216993377949664,0.0004721533325976,0.3265336778213588,0.0001715112867467,8.885438520668123,2.8579199161933326,[H][S][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][O][C][Branch1][C][H][Branch1][C][H][H][S][Ring1][S],"InChI=1S/C5H6N2O2S3/c1-9-3(8)2-11-5-7-6-4(10)12-5/h2H2,1H3,(H,6,10)",[H]Sc1nnc(SC([H])([H])C(=O)OC([H])([H])[H])s1
281501,[H]Sc1nnc(SC([H])([H])C([H])([H])[H])s1,177.969311192,0.0,15.0,0.0,9.0,0.0,5.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.185650996432667,0.0033464936608456,-24.18510100284,0.0,-3.000549993592667,0.0033464936608463,-27.077096997063,0.0032763991509966,-27.125224092431,0.003005534311161,-1.3393333333333337,0.0340783411176856,1.373,0.3689485058920826,1.1446666666666667,0.7482308021816084,2.2743333333333333,0.6509626205346457,5.922,1.5528937503898974,-0.751,2.8297051083107583,-3.560666666666666,0.678897881373431,-0.9203333333333332,2.795385721744556,-3.935666666666666,1.229908262161586,-2.361,2.1874981142849013,0.0954458899999999,0.0052283658825774,0.0174240466666666,0.0005817569558959,0.0151133566666666,0.0005678054691823,4745.899333333334,62.863216345755866,888.752,0.0,1481.254,0.0,7115.905666666667,62.86379233178139,29.976,0.0946202938063503,2.9810000000000003,0.0,4.968,0.0,37.925,0.0946202938063492,29.325666666666667,0.5543684093933694,30.543333333333333,0.0179257728796663,41.423,0.0,101.29166666666669,0.571715255466685,-0.3865950666666666,0.0004299191358073,-0.2823021666666667,0.0007487606715989,0.1042929666666666,0.0011786482780428,-0.3344486333333333,0.0001594516959249,5453.470012000001,0.4233745066440218,118.716371,0.0008920420393677,-1459.40693692204,0.0032807435874221,-1457.1679734672628,0.0,-2.2389634547773007,0.0032807435875873,-0.9166980008565194,0.4761486229142143,0.6941927731456574,1.4486165941769011,0.787077089639021,1.5962179101791805,1.7241088533451685,1.823975307309485,0.0791769053465763,0.0149773554603037,0.0143191906495511,0.0003556997963387,0.0123403881994353,0.0001101739657659,-82.27873414005238,0.0022187391837552,684.0919996475094,2.826034165679848,-3367.911949789936,5.8106013771879566,1306.6980589747106,2.9839080573660883,-0.2985803809712832,0.0006593091621856,0.0260958277942757,0.0006166961437711,0.3246762087655589,5.852556833261965e-05,8.834894187203131,2.8379576331533314,[H][S][C][=N][N][=C][Branch1][P][S][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][S][Ring1][=N],"InChI=1S/C4H6N2S3/c1-2-8-4-6-5-3(7)9-4/h2H2,1H3,(H,5,7)",[H]Sc1nnc(SC([H])([H])C([H])([H])[H])s1
281518,[H]Sc1nnc2c(C([H])([H])[H])c([H])c([H])c([H])n12,165.036068224,0.0,18.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.570780703691337,0.0041315231326173,-26.271383301345995,0.0,-4.299397402345338,0.0041315231326173,-30.43172762110033,0.0038929372450211,-30.47845394706033,0.0034339200750923,-2.6323333333333334,0.5401243683942928,2.9913333333333334,1.0757984631581017,-3.648,1.1540207970396372,5.448,1.4301332105786506,1.2653333333333332,3.2012701125230487,4.836333333333333,4.741851572258808,0.3349999999999999,2.1535468418402237,-5.583333333333333,5.3690960443386855,4.379333333333333,0.8840188534942756,-1.5993333333333333,1.479730493479584,0.0685118566666666,0.0001772282170912,0.0254559433333333,1.6627234686903637e-05,0.0186456599999999,1.4018662561029358e-05,4491.386333333333,97.95604133147368,888.752,0.0,1481.254,0.0,6861.393333333333,97.95604133147344,30.930666666666667,0.1045434518912282,2.9810000000000003,0.0,4.968,0.0,38.87966666666667,0.1045434518912258,26.862,0.9666897123689682,30.285666666666668,0.0015275252316527,41.196000000000005,0.0,98.34366666666666,0.9681081206834938,-0.3764333333333333,0.0002102485751041,-0.2750304666666667,0.0027413497812816,0.1014029333333332,0.0025429771653188,-0.3257319,0.0014706164557763,5339.276238,0.9585407751394854,116.407474,0.0130323386619611,-832.7880878137865,0.0010780564525612,-829.6433242801373,0.0,-3.1447635336490216,0.0010780564524457,-1.629256541522646,0.3493622026525175,3.139102616832308,0.7396391698965947,-3.755049051309676,0.7947502514901849,5.180151724428975,0.981347758255826,0.0674869942114948,0.0008784086655655,0.021453951831403,0.0002039963519139,0.0163512125531367,0.0001491334849207,-61.05908849343282,0.0030751259737373,666.4918659234665,0.0380576924999239,-2459.663984897645,0.0432829266657288,1021.452873143562,0.0613745801349914,-0.2910924565058191,0.0052868621899839,0.0138442586428374,0.0018482634443792,0.3049367151486566,0.0035074215349909,8.297754930596156,2.759315780106665,[H][S][C][=N][N][=C][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][S][Ring1][=N],"InChI=1S/C7H7N3S/c1-5-3-2-4-10-6(5)8-9-7(10)11/h2-4H,1H3,(H,9,11)",[H]Sc1nnc2c(C([H])([H])[H])c([H])c([H])c([H])n12
281521,[H]Sc1nnc2c([H])c(C([H])([H])[H])c([H])c([H])n12,165.036068224,0.0,18.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.567476775216665,6.583537799572204e-06,-26.271383301345995,0.0,-4.296093473870671,6.583537801349173e-06,-30.428613294909336,4.598443582600415e-06,-30.475189963452667,1.944275891935048e-05,-5.109666666666667,0.0560029761113935,4.808666666666666,0.5479200063269577,1.048,1.8397578645028263,7.266333333333333,0.0115902257671433,-6.505333333333334,0.443808892805601,11.487,1.709328230621609,-0.618,0.4329584275655112,2.128,5.881267550452029,-2.937666666666667,0.733632969088313,7.123,0.468218965869603,0.0800876533333333,8.83361773756026e-05,0.02192659,1.584917663476618e-05,0.0172952033333333,7.535597742270473e-06,4452.207666666666,4.521129320571591,888.752,0.0,1481.254,0.0,6822.214,4.521277142578087,30.983666666666664,0.0061101009266085,2.9810000000000003,0.0,4.968,0.0,38.93266666666667,0.0061101009266084,26.479333333333333,0.0501630674234876,30.35366666666667,0.0005773502691877,41.196000000000005,0.0,98.029,0.0501198563445678,-0.3757638666666666,6.318269805359991e-05,-0.2785476333333333,5.428778254202472e-05,0.0972162666666666,9.287267269403596e-06,-0.3271557666666666,5.870752365189982e-05,5342.648745,0.2663875180934151,116.45193166666668,0.0023485455783008,-832.7847153534675,0.0001982483371876,-829.6433242801373,0.0,-3.1413910733299795,0.0001982483371617,-4.066461677048223,0.0436774281299175,4.952682119173068,0.4503848758224314,1.1271823487405508,1.5448888939123926,6.638015555264416,0.0112413708717827,0.077537427967777,7.445045026738454e-05,0.0176641898514314,1.806823259977602e-05,0.0144495721327625,1.1488529825335829e-05,-61.05771515020854,0.0001071916192947,659.7009975363379,0.0361736760229953,-2445.9328303436846,0.0748136753455472,1014.5145285148244,0.0384695772394029,-0.2924976375921085,0.0005704501871848,0.0124843284592833,2.7405702043850767e-05,0.3049819660513919,0.0005866822884269,8.298986271010847,2.645390718773333,[H][S][C][=N][N][=C][C][Branch1][C][H][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][S][Ring1][=N],"InChI=1S/C7H7N3S/c1-5-2-3-10-6(4-5)8-9-7(10)11/h2-4H,1H3,(H,9,11)",[H]Sc1nnc2c([H])c(C([H])([H])[H])c([H])c([H])n12
281523,[H]Sc1nnc2c([H])c([H])c([H])c([H])n12,151.02041816,0.0,15.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.395120843681667,4.224896401022812e-06,-23.691121402109,0.0,-3.7039994415726696,4.224896401780936e-06,-27.285342261970666,5.486467008695999e-06,-27.32771873074633,5.414226359298425e-05,-4.13,0.0091651513899115,4.633333333333334,0.6732089819167107,-1.779,1.3793937073946656,6.577333333333333,0.0234591844132169,-2.8166666666666664,0.1235084342599055,8.181333333333333,1.7050391002359255,-1.152,0.4864082647324159,-2.754,3.7519846748087873,3.579333333333333,0.5686135184229563,3.969,0.3658865944524343,0.08249853,0.0001055825345405,0.0330008933333333,3.483890689061927e-05,0.02361719,1.567258434336923e-05,3309.156666666667,9.37265065674227,888.752,0.0,1481.254,0.0,5679.1630000000005,9.372122331680986,24.920666666666666,0.0104083299973315,2.9810000000000003,0.0,4.968,0.0,32.86966666666667,0.0104083299973294,18.649,0.1192098989178351,29.60833333333333,0.0005773502691908,40.932,0.0,89.18866666666666,0.1187448244486158,-0.3802411333333333,4.750898160698138e-05,-0.2855462666666666,0.0001213744756253,0.0946948666666666,7.393681987570566e-05,-0.3328937,8.442612155012461e-05,4271.134433666667,0.4245041746248567,104.97374033333334,0.0041814759754601,-793.5044209067552,0.000393550217855,-790.8402392775171,0.0,-2.664181629238063,0.0003935502179174,-3.3242559434865666,0.0114165432455977,4.721167887686497,0.5260339326904361,-1.8943648585305453,1.0781585874016104,6.155315756082426,0.0219753935012602,0.078576611372875,6.611399225788024e-05,0.0284059379930913,5.268603334186957e-05,0.0209149199249036,3.150333802802824e-05,-56.86493211939119,0.0001567038944076,569.2589386775754,0.0356272035896604,-2213.2473098192936,0.0784344455135791,907.3562614158903,0.0423241723645232,-0.2976387746290929,0.0009947233979841,0.0059747087601546,2.979728670936923e-05,0.3036134833892475,0.0010245174545916,8.26174794189817,2.5767798948133334,[H][S][C][=N][N][=C][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][=N][Ring1][#Branch2],"InChI=1S/C6H5N3S/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)",[H]Sc1nnc2c([H])c([H])c([H])c([H])n12
281560,[H]Sc1nnc2sc3c([H])c([H])c([H])c([H])c3n12,206.99248916,0.0,18.0,0.0,13.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.94000003679933,2.237743392325474e-06,-30.42417101524099,0.0,-4.515829021558342,2.2377433939199e-06,-34.814041478584336,8.793582012917075e-06,-34.86201525357367,2.344706357067966e-05,-6.095666666666666,0.1267372610297916,-1.929,0.8140792344729108,-2.834,1.0168244686276982,7.074333333333333,0.0110151410945726,-11.697666666666665,0.742515544169504,-4.896666666666667,2.113433777844325,5.162999999999999,2.502778655814373,-8.271666666666667,3.0465413723324577,-4.0536666666666665,1.0083453442810817,6.534333333333333,1.761544871223362,0.03440582,1.355057563352892e-05,0.0198798366666666,1.1485078725604089e-05,0.01261933,3.2625296933520867e-06,4772.109,5.021684080067218,888.752,0.0,1481.254,0.0,7142.115666666668,5.0222576928438825,34.37266666666667,0.0068068592855509,2.9810000000000003,0.0,4.968,0.0,42.321666666666665,0.0068068592855562,27.494333333333334,0.0607151820662121,31.60366666666667,0.0005773502691885,41.872,0.0,100.96933333333334,0.0607151820662121,-0.3896929333333332,5.126346977463361e-05,-0.2791496333333333,7.156300254552513e-05,0.1105433,2.143921640359345e-05,-0.3344213333333333,6.13163382250953e-05,7700.295383000001,0.0810805857711709,142.21892033333333,0.0011177519104624,-1267.7081704931636,9.094532946760534e-05,-1264.4083668357437,0.0,-3.299803657420019,9.094532954274124e-05,-5.725248225006844,0.0876534325349767,-2.054953511013931,0.6001937561810713,-2.753395443039792,0.7420752406172394,6.722708886581103,0.0100312284109628,0.0317650600560664,9.776662158681796e-06,0.0177951679324736,1.3333293785423715e-05,0.0114267504142291,4.815780762089304e-06,-83.17592299293672,0.000194501998439,941.760324581654,0.0304422020379721,-3607.475896396036,0.0630901336649158,1481.1938344599882,0.0325556148337152,-0.3047449776013296,0.0002822450514277,0.0156578522706094,2.539911976254788e-05,0.3204028298719391,0.0002573708526853,8.718609564777285,3.0080379536200006,[H][S][C][=N][N][=C][S][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][Ring1][S][Ring1][=N],"InChI=1S/C8H5N3S2/c12-7-9-10-8-11(7)5-3-1-2-4-6(5)13-8/h1-4H,(H,9,12)",[H]Sc1nnc2sc3c([H])c([H])c([H])c([H])c3n12
281561,[H]Sc1nnnn1C([H])([H])c1c([H])c(F)c([H])c(F)c1[H],228.028123632,0.0,21.0,0.0,15.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-44.55562573500034,0.0042157709871741,-39.51570099853,0.0,-5.039924736470337,0.0042157709871663,-44.407544712992,0.0039905957509329,-44.461680482802336,0.0038672167877537,-1.6290000000000002,1.0614749172731308,-2.837333333333333,3.048923963193135,2.8083333333333336,0.988593108074972,5.047666666666667,1.036669828505361,-5.610666666666667,0.4257056886316336,-8.564666666666666,13.290604137259274,-0.1516666666666664,8.27978890632686,7.444666666666667,5.1610731765140985,-4.388333333333334,5.189503861963429,5.762,8.672085792933554,0.02852726,0.0008123434456558,0.0117649466666666,0.0003643029559766,0.0097380013333333,0.0001667350570226,6443.144,46.454619824081725,888.752,0.0,1481.254,0.0,8813.150333333333,46.4548348865145,42.28966666666667,0.0964693388250036,2.9810000000000003,0.0,4.968,0.0,50.239,0.0968142551487124,39.21066666666667,0.2868175959269807,32.56933333333333,0.0152752523165195,42.158,0.0,113.93833333333332,0.2719748762906901,-0.4048585999999999,0.001387976134521,-0.2824169,0.0044785095880214,0.1224417,0.0058640740726904,-0.3436377333333333,0.0015475370410214,7552.053172666667,3.4232473955573504,135.890666,0.0317751061524764,-1124.3812750571103,0.0017442741108144,-1120.6902903283678,0.0,-3.690984728742251,0.0017442741109059,-2.375637267738085,0.797597896603572,-2.877173239408505,3.529517295348934,2.2768798046438703,1.69243108240207,5.417545747047922,0.7695548796695417,0.0271244258573636,0.0003755813354698,0.0114701518217472,0.0004477018812703,0.0096987431223175,0.0001467897753614,-84.26186783055225,0.0025832768363302,1072.8190003661218,1.0771462593438887,-3671.822053123904,1.8647279997007289,1558.897534072261,0.7889857682716694,-0.3427334478664202,0.0001682558315179,0.0158394298139985,0.003818125697014,0.3585728776804188,0.0036498779482653,9.75727000371295,3.33181007538,[H][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][H][Branch1][C][H][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][C][F][=C][Ring1][#Branch2][H],"InChI=1S/C8H6F2N4S/c9-6-1-5(2-7(10)3-6)4-14-8(15)11-12-13-14/h1-3H,4H2,(H,11,13,15)",[H]Sc1nnnn1C([H])([H])c1c([H])c(F)c([H])c(F)c1[H]
284101,[H]c1c(-c2nc([H])n([H])n2)nc(C(F)(F)F)c([H])c1[H],214.04663082,0.0,20.0,0.0,15.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-45.564789870670005,1.5746315834249654e-05,-40.59510132843,0.0,-4.96968854224,1.574631584019316e-05,-45.42425277954866,2.291828718886535e-05,-45.47663019623733,0.0001513724836878,5.346666666666667,0.0448367408866134,2.2503333333333333,1.1728777998296895,-4.246333333333333,0.5768746253158765,7.268,0.0193132079158276,16.339333333333332,0.1442024040483828,-6.133333333333334,2.854448516497247,-6.48,1.396553257129853,10.145,1.1856124999341056,2.202666666666667,1.0006919272849828,-9.859333333333334,1.2583132890235778,0.0440662933333332,0.0003901036710072,0.01144672,7.965919156004587e-05,0.0095389556666666,3.9105532272727446e-05,5843.487666666667,15.367909758107515,888.752,0.0,1481.254,0.0,8213.494333333334,15.367332407849606,39.182,0.0253574446662084,2.9810000000000003,0.0,4.968,0.0,47.131,0.0253574446662084,36.08466666666666,0.273350202731466,32.184333333333335,0.0023094010767561,41.969,0.0,110.23766666666666,0.275080594250733,-0.3940236,0.0004228674023851,-0.2903290666666667,0.0002196426719317,0.1036945333333333,0.0002049381451397,-0.3421763666666666,0.0003209975129706,5943.392900666667,0.4484478834043091,118.23351833333334,0.0058555277587405,-825.5238817427886,0.0008337573541392,-821.8303403494023,0.0,-3.693541393386264,0.0008337573539922,4.581346388170295,0.0326187178603801,1.7747678570615175,0.928497065326484,-3.36137009752469,0.4609681278105841,6.012844119934712,0.015417232926285,0.0412974946385007,0.0003759809402619,0.010966544467329,7.629487690914675e-05,0.0090760625563312,3.5984021900466005e-05,-72.7373278580389,0.0009487257205582,972.7031098057936,0.3243140625631968,-3062.7687714342715,0.6459142766637855,1337.289012547094,0.3197775215842722,-0.3316739337176438,0.0007005852519467,0.0095243289238084,0.0007157941476546,0.3411982626414523,0.0014158097655268,9.284482404041617,2.821673424346667,[H][C][=C][Branch1][=C][C][N][=C][Branch1][C][H][N][Branch1][C][H][N][=Ring1][#Branch1][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][Ring2][Ring1][C][H],"InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-2-5(14-6)7-12-4-13-15-7/h1-4H,(H,12,13,15)",[H]c1c(-c2nc([H])n([H])n2)nc(C(F)(F)F)c([H])c1[H]
284629,[H]c1c(-c2nnnn2[H])nn([H])c1C([H])([H])[H],150.065394192,0.0,17.0,0.0,11.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.25573283618933,0.004054404584868,-26.962323408115,0.0,-4.29340942807434,0.0040544045848673,-31.122571489579,0.0039785050857997,-31.16816435299033,0.0039746442247669,7.706333333333333,0.5505091582647221,1.036,3.957438186503992,-0.6280000000000001,2.0270599399129767,8.606333333333334,0.510393312390878,-11.914,1.619546541473878,-5.748666666666668,12.761613900025864,5.5343333333333335,1.6476135266904472,4.008333333333333,6.735522053511022,1.172666666666667,1.2446085060505303,6.379666666666666,1.1290958034344714,0.1400092666666666,0.0019702265461954,0.0205965633333333,3.53997193962507e-05,0.0180169,3.738194751481335e-06,4040.665333333333,31.400681351418772,888.752,0.0,1481.254,0.0,6410.671666666666,31.401245139856957,27.35766666666667,0.0316438514301483,2.9810000000000003,0.0,4.968,0.0,35.306666666666665,0.0316438514301497,25.22733333333333,0.3035034321607162,29.820000000000004,0.0121243556529828,40.911,0.0,95.95833333333331,0.3036878880254069,-0.3791695333333333,0.0014490050874076,-0.2667634333333333,0.0002549639255528,0.1124061333333333,0.0017003227409328,-0.3229665,0.0005995770842852,3962.6636176666666,4.474452989276259,97.147413,0.0662496606708298,-522.0300795396015,0.0054915226166074,-519.1399539293793,0.0,-2.890125610222185,0.0054915226166241,7.8511251171531775,0.5522144755291573,1.0858072651154589,3.911336304834997,-0.6560838556018745,2.005658868704141,8.725271642433093,0.552264188929372,0.1252589584863063,0.0093685732103057,0.017908271433347,5.203620158980709e-05,0.0157990355359829,0.0001947122624836,-49.03550335101787,0.0008561473306236,576.3326210463766,0.1879476692904592,-1849.2138042982176,0.449806656689356,799.8942842822366,0.2571265183789605,-0.3319775523880343,0.0009360490286804,0.0309065083476653,0.0006642727942297,0.3628840607356996,0.0002966497568259,9.874583330303418,3.058728256586667,[H][C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][H][=N][N][Branch1][C][H][C][=Ring1][N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C5H6N6/c1-3-2-4(7-6-3)5-8-10-11-9-5/h2H,1H3,(H,6,7)(H,8,9,10,11)",[H]c1c(-c2nnnn2[H])nn([H])c1C([H])([H])[H]
284631,[H]c1c(-c2nnnn2[H])nn([H])c1[H],136.049744128,0.0,14.0,0.0,10.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-28.08274415823833,0.0040361394347701,-24.382061508878007,0.0,-3.700682649360337,0.0040361394347716,-27.978718206721336,0.0039543127181382,-28.01970188453033,0.0039357075673477,-6.9303333333333335,0.3875026881627188,-0.3446666666666666,3.5115423012308047,-1.3293333333333333,2.4281386561177545,7.879666666666668,0.3513179946050777,-5.542000000000001,1.186559733009679,-2.4980000000000007,7.971428918330766,2.352,1.3363637229437202,-4.987,6.478929849905771,-0.6783333333333333,0.3625483875751392,3.189666666666666,0.5122541686832166,0.1675094999999999,0.000128159002805,0.0292194833333333,0.0001070528403795,0.02489629,6.029359169928527e-05,2818.0623333333333,19.380976686775167,888.752,0.0,1481.254,0.0,5188.068666666666,19.38040000447174,21.268,0.0303150127824473,2.9810000000000003,0.0,4.968,0.0,29.21766666666667,0.0300222139978567,16.666,0.0340734500748019,28.973,0.0051961524227068,40.619,0.0,86.25733333333334,0.0394630628985318,-0.3826032666666667,0.0014048954777254,-0.2714068,9.859873224336088e-05,0.1111964666666666,0.0013125513526461,-0.3270050333333332,0.0007490185200202,3048.8259626666672,3.72541805950226,85.693584,0.0634567351586893,-482.7479674863209,0.005496633895954,-480.3368689267591,0.0,-2.411098559561802,0.0054966338959868,-7.192000790017123,0.3781988675516723,-0.4284007700295992,3.4704521949566605,-1.349231575534079,2.440729107608997,8.10683111735164,0.3954843756914302,0.1571111752389552,0.0089056449508944,0.0274141226989135,7.388609696558665e-05,0.0233503165814031,0.0002328885861246,-44.84342019351352,0.0011808213933663,492.42679957763113,0.2987836805338875,-1629.6670711411964,0.6510862469640544,699.3413047969157,0.3479020002343108,-0.3392729142536006,0.0001163214880432,0.0271443412673027,0.0010524209809227,0.3664172555209035,0.000937907470586,9.970726506881514,3.025811533053333,[H][C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][H][=N][N][Branch1][C][H][C][=Ring1][N][H],"InChI=1S/C4H4N6/c1-2-5-6-3(1)4-7-9-10-8-4/h1-2H,(H,5,6)(H,7,8,9,10)",[H]c1c(-c2nnnn2[H])nn([H])c1[H]
285130,[H]c1c(/N=c2\ssnc2Cl)nn([H])c1C([H])([H])[H],231.96441584,0.0,18.0,0.0,13.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.14334607685933,0.0064667830393588,-33.925927568750986,0.0,-4.217418508108341,0.0064667830393594,-38.01849584247834,0.0063180210689886,-38.07210277241767,0.0057384004617186,-5.433,1.1830012679621271,-1.081,1.194314447706298,1.525,0.5459624529214442,5.834666666666667,1.2560256101422982,-0.0663333333333334,6.283602178156517,1.8053333333333332,0.608536221874535,2.107,0.380259122178548,5.258,3.905697504927897,0.1179999999999999,0.9319935622095252,-2.041,5.903724163610627,0.0359281833333333,0.0022241378132061,0.01094331,0.0002190337620094,0.0083997976666666,0.0002492924090226,6111.909,123.4975051286464,888.752,0.0,1481.254,0.0,8481.914999999999,123.49750512864637,38.78133333333333,0.1954541719517241,2.9810000000000003,0.0,4.968,0.0,46.73033333333333,0.1954541719517184,38.049,1.126324553581252,32.56,0.1099863627910297,42.217,0.0,112.82533333333332,1.234310063692806,-0.3766095999999999,0.0003836580639058,-0.3073015666666667,0.0029106629989288,0.0693080666666666,0.0032942263831335,-0.3419555666666666,0.0012635738851896,8299.173318333333,19.07877786263295,144.8501633333333,0.1824063486404337,-1706.2959633869943,0.0004112751961591,-1703.3232340237494,0.0,-2.9727293632455107,0.0004112751962055,-5.182805556476974,0.9057010658748166,-1.0983637410789282,1.4683106660514,1.897425844296567,0.7808718944604417,5.782360813089539,0.9667463250771172,0.0353533807043522,0.002617770047739,0.0077410915512404,1.565714884026514e-05,0.0063601385514716,9.994994353617096e-05,-101.19543946672869,0.0175002744971837,1066.567181974,13.332063064195436,-4465.534884600239,26.968570969999828,1793.876129209625,13.653606476841276,-0.2851103081317958,0.0002220836929016,-0.0145841689789894,0.0048955548272207,0.2705261391528063,0.004675674890415,7.361394982942675,1.8859695252933333,[H][C][C][Branch1][#Branch2][/N][=C][\S][S][N][=C][Ring1][Branch1][Cl][=N][N][Branch1][C][H][C][=Ring1][=N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H5ClN4S2/c1-3-2-4(10-9-3)8-6-5(7)11-13-12-6/h2H,1H3,(H,9,10)/b8-6-",[H]c1c(/N=c2\ssnc2Cl)nn([H])c1C([H])([H])[H]
285172,[H]c1c(Br)c(Br)n([H])c1C(=O)N([H])[H],265.8690369480001,0.0,14.0,0.0,10.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.822798745294666,2.907672234714912e-06,-27.616346927971005,0.0,-3.2064518173236656,2.9076722327435333e-06,-30.72563450782233,1.888360334252921e-05,-30.775154264885003,5.072007860810447e-05,-3.9180000000000006,0.1974563242846379,-3.4996666666666667,0.968692073536959,0.455,3.100937116421421,5.905,0.0236431808350737,-11.054333333333332,1.0436749174591355,8.880333333333335,3.70876048476217,3.593666666666666,2.136013186600994,-1.1133333333333333,9.892800681977445,1.3660000000000003,3.4083878887239347,7.460666666666666,2.40652411858542,0.0266833466666666,1.163105469565516e-05,0.01419021,1.3754635582222891e-06,0.0093028596666666,1.684007521747771e-06,4706.795000000001,12.678907011253392,888.752,0.0,1481.254,0.0,7076.801666666666,12.6785930344554,29.96633333333333,0.0401289587870561,2.9810000000000003,0.0,4.968,0.0,37.915333333333336,0.0401289587870574,29.09266666666667,0.0672631647585315,32.494,0.0,42.636,0.0,104.223,0.0675573830162228,-0.4020277,2.0100746254805923e-05,-0.2801794333333333,0.0001840673880222,0.1218482666666666,0.0001729489616427,-0.3411035333333334,9.829833840576044e-05,5227.997202,0.0753248868298904,114.70667766666668,0.0011208310904613,-5525.079401062257,8.392783547586386e-05,-5522.736324376031,0.0,-2.343076686225685,8.392783572607587e-05,-1.443622728322664,0.2014474509261523,-3.6801609582992896,0.9699492563393006,0.5835858028654973,3.1454192804662267,4.818484520635683,0.0257088879062218,0.0269002736220255,1.170572610373082e-05,0.0081410705871653,3.652683231328783e-06,0.006271616888572,3.055413999196743e-06,-172.37288633202593,0.0004899771448228,1062.9278906351872,0.0316650738638909,-9793.221995413043,0.0656664759842871,3377.5951670544505,0.0345089091206966,-0.3054436033252512,5.195016331079944e-05,0.0326539438022906,0.0001796059304431,0.3380975471275418,0.0001705050457031,9.200107593906392,3.3156619235733324,[H][C][C][Branch1][C][Br][=C][Branch1][C][Br][N][Branch1][C][H][C][=Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H],"InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10)",[H]c1c(Br)c(Br)n([H])c1C(=O)N([H])[H]
285224,[H]c1c(Br)c(N([H])[H])c(Br)c([H])c1N([H])[H],263.88977239200017,0.0,16.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-29.91558366926133,2.3548936852815647e-05,-26.429001876832,0.0,-3.486581792429336,2.3548936853946504e-05,-29.795119307482665,1.3345692325863454e-05,-29.84387371539467,2.5311177202921023e-05,3.375,0.0447995535692043,-0.9006666666666666,0.2891666186359229,0.8330000000000001,0.6137849786366558,3.6326666666666663,0.1365515775571023,14.497,0.1339066839257846,-5.024333333333334,1.3404604930147457,-12.430666666666667,0.9049338834043814,0.9693333333333336,2.258308290144048,-8.201,0.643253449271747,-2.066333333333333,0.802846394606922,0.0333639166666666,7.533673296162111e-06,0.0121724066666666,5.711683931493819e-07,0.0089216123333332,5.515000755479826e-07,4808.835333333333,13.76367539334386,888.752,0.0,1481.254,0.0,7178.841666666667,13.763107401068162,32.94833333333333,0.055428632793294,2.9810000000000003,0.0,4.968,0.0,40.897333333333336,0.055428632793289,27.532,0.0805170789336037,32.466,0.0,42.614,0.0,102.612,0.0805170789335989,-0.3621742666666667,9.323799297141945e-05,-0.2508453666666667,3.524348639582756e-05,0.1113289,5.807848138511268e-05,-0.3065098,6.417265772900019e-05,5922.364926333333,0.0715837456432713,123.39157866666666,0.0006336578992925,-5489.205952230189,3.3273313674169794e-05,-5486.562729927147,0.0,-2.643222303041512,3.3273313568699426e-05,1.5494617758892062,0.0459744725103186,-0.6630680177697325,0.3356123972881547,0.8715870740505686,0.6882512762120161,1.982327175141365,0.3069855644194507,0.0234936718130436,1.0399645772969344e-05,0.0123141999729533,7.444193706673654e-07,0.0080834392036648,8.128369845579392e-07,-170.50730643507302,0.00040035863598,1052.381244356623,0.037980727867631,-9722.241972277514,0.075580171927574,3351.17099260625,0.0378293723250171,-0.2574643786421011,0.0001341894192296,0.0470182047716111,2.5992243690826857e-05,0.3044825834137122,0.000108509506374,8.285397370303889,3.02941522946,[H][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][N][N][Branch1][C][H][H],"InChI=1S/C6H6Br2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2",[H]c1c(Br)c(N([H])[H])c(Br)c([H])c1N([H])[H]
285232,[H]c1c(Br)c(N([H])[H])c([H])c2nsnc12,228.930930228,0.0,15.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.983185460666665,1.5371748822900315e-06,-27.345978009406995,0.0,-3.637207451259672,1.537174882486219e-06,-30.879502036706334,1.6904216410955273e-05,-30.925571952788,6.461303620182825e-05,0.83,0.0165227116418583,-2.29,0.1628895331198417,-0.5363333333333333,0.5197310201761419,2.534333333333333,0.0060277137733418,2.333,0.0870689382041609,-10.208666666666666,0.5541058863911615,-4.561,0.674967406620497,-2.591666666666667,1.7700091336864143,-2.731,0.8925732462941064,2.228333333333333,0.6096632950517303,0.0658366433333333,3.069624949946231e-05,0.01206992,1.0256217626399136e-06,0.0102009966666666,1.0027129865193964e-06,4122.011333333333,16.071954838579703,888.752,0.0,1481.254,0.0,6492.017333333333,16.07195483857922,30.01733333333333,0.0540493601565593,2.9810000000000003,0.0,4.968,0.0,37.96633333333333,0.0540493601565547,23.113666666666663,0.1001066098383791,31.665666666666667,0.0005773502691893,42.183,0.0,96.96233333333332,0.1006197462396664,-0.3817720333333333,0.0001522452079158,-0.3073099333333333,6.913583248455611e-05,0.0744621666666666,8.313148220340913e-05,-0.3445410333333333,0.0001106892195895,5900.207346333334,0.1911604196072169,122.75585933333332,0.0041610258751093,-3366.82091985438,1.2608504263471312e-05,-3364.1949180796223,0.0,-2.6260017747576967,1.2608503888463988e-05,2.6790940540637087,0.0154990965865051,-0.781542508622377,0.177548238976043,-0.0572053944725177,0.5465148163461571,2.8305179306664123,0.011556842055988,0.0501664197985443,3.521879720151694e-05,0.0118821369067064,9.737994068066096e-07,0.00960826176141,1.4164195700461575e-06,-125.1851715750716,0.0001518137115649,924.809310789021,0.0483540654497677,-6505.367859069479,0.0936263863276614,2338.930643996277,0.0451124331365058,-0.290579221592441,0.0001822551655638,-0.0229660001450012,6.229793123137506e-05,0.2676132214474397,0.000120168005247,7.282130414094863,2.0262198020333324,[H][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][=N][S][N][=C][Ring1][=C][Ring1][Branch1],"InChI=1S/C6H4BrN3S/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,8H2",[H]c1c(Br)c(N([H])[H])c([H])c2nsnc12
285236,[H]c1c(Br)c(N([H])[H])c2nsnc2c1Br,306.84144229600014,0.0,15.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.56310482779667,1.8897272975936205e-06,-31.000834616705003,0.0,-3.562270211091667,1.8897272966951915e-06,-34.467845637831,2.8183253763440783e-05,-34.51915422683067,0.0001884023312801,3.012,0.0132287565553229,4.172666666666667,0.0599193902950732,-0.755,0.3365947117825828,5.209,0.0165227116418582,-11.625333333333332,0.0782389502315396,0.4886666666666666,0.2542465994528409,3.378333333333334,0.2395523603167651,0.77,1.2077164402292453,1.078,0.627290203972611,8.247,0.3153347427734527,0.0182886566666666,6.18492791658038e-07,0.0101726166666666,2.23947166388296e-06,0.0065370113333333,9.780134627564088e-07,5265.947,40.26588460471275,888.752,0.0,1481.254,0.0,7635.953333333334,40.26542147219335,34.448,0.0755446887610222,2.9810000000000003,0.0,4.968,0.0,42.397,0.0755446887610222,31.376,0.336670462024811,33.551,0.0,43.06100000000001,0.0,107.98833333333334,0.3372096281741262,-0.3828171666666666,0.0001821826647443,-0.3224198333333333,0.0001306354597088,0.0603973333333333,5.348573018414588e-05,-0.3526185,0.0001563026231385,7821.233927333334,0.4327140247003813,141.389145,0.0059651817239611,-5940.124545541713,4.4115252079669945e-06,-5937.5495968817295,0.0,-2.5749486599861484,4.41152515374305e-06,2.816939635594541,0.0195773411708222,1.4924128073298373,0.0705790140976949,-0.2468351098663449,0.3777040977386768,3.2127539799751097,0.0200388495327165,0.0153187943239011,2.938564089884832e-07,0.0101112330606135,2.807179701006435e-06,0.0060912003456636,1.0177157723235355e-06,-193.46662787852256,0.0003056253171317,1399.9726539549604,0.0609071229857372,-11036.387286938678,0.1159114140917455,3889.765763914025,0.055135135586769,-0.2825458983150073,0.0002035556547643,-0.031704691221753,0.000139779367778,0.2508412070932543,6.920602486250923e-05,6.825740422697382,1.643495996266666,[H][C][C][Branch1][C][Br][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=N][Br],"InChI=1S/C6H3Br2N3S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,9H2",[H]c1c(Br)c(N([H])[H])c2nsnc2c1Br
285437,[H]c1c(Br)c([H])c2c(=O)n([H])c([H])nc2c1[H],223.95852488,0.0,17.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.696937394197,9.184651716450288e-07,-29.341379434768,0.0,-4.355557959429003,9.184651733655468e-07,-33.572435848164666,6.534442764506307e-06,-33.619037612674994,3.24482843239094e-06,4.023333333333333,0.0025166114784232,-2.7983333333333333,0.004618802153517,-1.2693333333333332,0.0189296944860008,5.062666666666667,0.0011547005383791,2.7533333333333334,0.0265392790658172,6.577000000000001,0.0069999999999997,-7.870999999999999,0.064132674979297,2.253,0.0737766900856903,-4.730333333333333,0.1063970550970903,5.117666666666668,0.0387986254052037,0.05766756,2.006663898114858e-06,0.01202486,1.2495199078055897e-06,0.0099500969999999,9.4239535229481e-07,4200.141666666666,1.7014818051719929,888.752,0.0,1481.254,0.0,6570.147666666667,1.7014818051722926,30.593,0.0045825756949555,2.9810000000000003,0.0,4.968,0.0,38.542,0.0045825756949569,24.139,0.0165227116418584,31.826000000000004,0.0,42.117,0.0,98.08166666666666,0.016041612554023,-0.4055090666666667,1.216894955750818e-05,-0.2890716333333333,7.655934517328593e-06,0.1164374333333333,1.752607581100883e-05,-0.3472903666666666,5.1393903658461656e-06,5876.016592,0.0233960017946622,122.01275366666668,0.0002665564355525,-3065.998090649624,7.88747173735056e-06,-3062.7759440858104,0.0,-3.222146563813567,7.887471867215089e-06,2.4232183688967304,0.0041170010745284,-1.8404682551903195,0.0071535116088297,-0.8059145105976452,0.0217415872209374,3.147882918127609,0.0019518842664873,0.0548775059312298,1.557728177016392e-06,0.0095433912032284,1.1094546902550053e-06,0.0081296405100957,8.521897073799481e-07,-115.34107446509898,0.0003293045104149,891.5308197786529,0.034559644844207,-6021.107218612325,0.0687050436398799,2178.928453756301,0.034482306320489,-0.3119102749160409,2.1455111965744887e-05,0.0062613233407497,2.180194579229189e-05,0.3181715982567908,7.231033684665325e-06,8.657894628804838,3.168425573406667,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)",[H]c1c(Br)c([H])c2c(=O)n([H])c([H])nc2c1[H]
285438,[H]c1c(Br)c([H])c2c(=O)n([H])n([H])c2c1[H],211.95852488,0.0,16.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.52331576333033,5.995278415721724e-07,-27.548083063402995,0.0,-3.975232699927338,5.995278403393083e-07,-31.405386603003336,1.309531509270275e-06,-31.450599539799,5.492900676500578e-06,-3.4546666666666668,0.0109696551146028,6.503666666666667,0.0223681320930768,0.1646666666666666,0.3770428799663684,7.374,0.0036055512754632,-5.197333333333334,0.0227449628123091,-5.412,0.0215174347913499,-1.5446666666666669,0.2169615941436025,-0.4566666666666666,0.5953321201928662,-1.2093333333333334,1.97753617750304,6.742000000000001,0.1948717526990507,0.06872987,3.249061402931374e-06,0.0135136299999999,4.355456347650319e-07,0.0112990066666666,2.5324559884317624e-07,3906.7826666666665,1.8058331410551796,888.752,0.0,1481.254,0.0,6276.789000000001,1.8063906000644128,29.034,0.0052915026221291,2.9810000000000003,0.0,4.968,0.0,36.983,0.0052915026221249,21.796333333333337,0.0133166562369588,31.409,0.0,41.953,0.0,95.15833333333336,0.0133166562369524,-0.3873557666666666,5.208928232695299e-05,-0.2770722333333333,3.175678405212092e-05,0.1102834666666666,6.63287519356305e-05,-0.3322139999999999,2.7564651276554377e-05,5067.601104333334,0.022077125998443,113.146991,0.0003101741446338,-3027.8887987548733,1.4561795544000652e-05,-3024.977844581849,0.0,-2.910954173024644,1.456179565918546e-05,-1.6025098784747704,0.0093220074459869,5.285404014863729,0.0225817169168905,0.145661659096505,0.3765411460952007,5.533503634775304,0.0035495314555249,0.0611293336063034,2.3195582653612705e-06,0.0106599651721255,4.729220238640851e-07,0.0090812004857692,2.905331447689444e-07,-111.59452524822888,8.661960156938868e-05,803.274551926405,0.0103131715460044,-5794.529798511027,0.02108031429173,2074.9694353820787,0.0108355534348008,-0.2926075880494713,7.541635301615115e-05,0.0158992924221562,4.200605217439963e-05,0.3085068804716276,0.0001016362757032,8.394904127265649,3.000967524853332,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][N][Branch1][C][H][C][Ring1][Branch2][=C][Ring1][=C][H],"InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,(H2,9,10,11)",[H]c1c(Br)c([H])c2c(=O)n([H])n([H])c2c1[H]
285459,[H]c1c(Br)c([H])c2c(N([H])[H])nc(Cl)nc2c1[H],256.93553694,0.0,18.0,0.0,13.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.107163114834,5.075555878754037e-07,-32.66212178063199,0.0,-4.445041334202005,5.075555873057754e-07,-36.97929573811667,4.574143765434572e-07,-37.030289759628,3.051536650237524e-05,0.0696666666666666,0.008144527815247,3.419333333333334,0.0056862407030773,0.47,0.0245764114548889,3.4523333333333333,0.0025166114784235,-15.501333333333337,0.0545924292675585,23.549666666666667,0.0588585875920692,7.192666666666667,0.0343850742813407,0.473,0.4356454980830169,2.596,0.3433933604483349,8.308666666666667,0.0271538824725541,0.0529254966666666,4.087056805739901e-06,0.0073353336666666,3.9907434562151177e-07,0.0064424346666666,2.498346119980853e-07,5458.969666666667,6.991581103966153,888.752,0.0,1481.254,0.0,7828.975666666666,6.9915811039662605,36.96733333333333,0.0138684293751435,2.9810000000000003,0.0,4.968,0.0,44.91633333333333,0.0138684293751418,31.962,0.062999999999999,32.834,0.0,42.53,0.0,107.326,0.062999999999995,-0.3870094333333333,1.1150934191039108e-05,-0.2962732666666666,5.478442601011034e-06,0.0907362,1.653269488014664e-05,-0.3416413333333333,2.87460142163202e-06,7642.848915,0.0031658017946807,139.04619433333335,3.852704679493229e-05,-3505.5946602613926,3.159969906477691e-06,-3502.310330830234,0.0,-3.284329431158009,3.159969521924988e-06,-1.1979020652734225,0.0086718892143693,3.8838264138445378,0.0063330828151443,0.3861488645200296,0.0371193842645888,4.082790724337696,0.0022101654284413,0.0518501793088628,4.849968655902457e-06,0.007185881477494,4.461677923438313e-07,0.0063112203844555,2.825638183060924e-07,-134.82289564569604,9.478127880475328e-05,1093.289293936315,0.0094985584767546,-7030.054843587391,0.0199937545360415,2566.004226203702,0.0104494439981376,-0.3055561972556247,8.869650884647779e-06,-0.0043961936166199,7.271056437500137e-06,0.3011600036390047,9.098513109917072e-06,8.194985323022413,2.46905903268,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Branch1][C][Cl][=N][C][Ring1][#Branch2][=C][Ring1][S][H],"InChI=1S/C8H5BrClN3/c9-4-1-2-6-5(3-4)7(11)13-8(10)12-6/h1-3H,(H2,11,12,13)",[H]c1c(Br)c([H])c2c(N([H])[H])nc(Cl)nc2c1[H]
285461,[H]c1c(Br)c([H])c2c(N([H])[H])nn([H])c2c1[H],210.974509292,0.0,17.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.89440356832533,5.561580479569438e-07,-26.779783038242,0.0,-4.114620530083335,5.561580485605386e-07,-30.76383669348267,1.9057687300888884e-06,-30.809533442665337,5.456722193292265e-06,2.1043333333333334,0.0935859676091096,-2.578,0.3320496950759029,1.3053333333333332,1.1051594153484523,3.697666666666666,0.003055050463304,-0.9163333333333332,0.4435609691275071,18.942666666666668,0.9211038667454028,-0.045,0.7822640219261013,-5.005,3.405268858695301,2.591666666666667,1.3855916906987185,0.9613333333333336,0.375196393017488,0.06710431,7.066661163517569e-06,0.0136613833333333,7.392789279646549e-07,0.0113537433333333,3.647373484211421e-07,4113.531666666667,2.203885281346174,888.752,0.0,1481.254,0.0,6483.538333333334,2.204332174000281,30.578333333333333,0.0075055534994631,2.9810000000000003,0.0,4.968,0.0,38.52733333333333,0.0075055534994609,22.819666666666667,0.0148436293854749,31.418000000000003,0.0,41.93899999999999,0.0,96.17666666666666,0.0148436293854721,-0.3662806999999999,3.1215541001311e-05,-0.2602327,2.451101793072976e-05,0.1060479999999999,1.9900753754615587e-05,-0.3132567,2.624099845661167e-05,5429.191281666666,0.0095142064475874,117.628485,0.0001170939793458,-3008.0473292616075,1.403685959231604e-05,-3005.0260745319392,0.0,-3.021254729669029,1.4036859395060672e-05,0.7207630801947297,0.0786919918635644,-1.136519367561351,0.2962964805545994,0.7158656258208835,0.976267786458356,1.7383005032521883,0.0029652499453837,0.066526678097017,6.7743822216192265e-06,0.0106840936776363,5.559442336200544e-07,0.0092087544254591,2.919866629363604e-07,-110.59283723482656,0.000153123171768,803.3147025752529,0.0056709760324305,-5766.472849311777,0.0118377560878818,2065.712763735285,0.0062297413965879,-0.2742850590490196,4.752039653329429e-05,0.0291727452260628,2.814399891549195e-05,0.3034578042750825,3.5686224131748605e-05,8.257511695250981,2.885714547199999,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][Branch1][C][H][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C7H6BrN3/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H3,9,10,11)",[H]c1c(Br)c([H])c2c(N([H])[H])nn([H])c2c1[H]
285478,[H]c1c(Br)c([H])c2c([H])c(C#N)c(=O)oc2c1Br,326.85305253600006,0.0,18.0,0.0,15.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-42.12081079822467,7.274273045987591e-07,-37.351128809957,0.0,-4.769681988267671,7.274273056087862e-07,-42.005624584518,4.634599911179554e-06,-42.06153556038633,4.930587986773716e-06,3.765333333333333,0.002886751345948,-3.2423333333333333,0.0081445278152472,0.021,0.0348711915483253,4.968666666666667,0.004163331998932,-24.412666666666667,0.0133166562369606,8.103,0.0422965719651124,0.3979999999999999,0.0127671453348037,0.4946666666666666,0.3296912697256834,0.4763333333333333,0.094495149787348,24.014333333333337,0.0081445278152472,0.01374206,5.452494841812987e-06,0.007340847,1.6859825028743776e-06,0.0047848853333333,2.363563693519641e-07,6490.921666666666,2.3166217501637725,888.752,0.0,1481.254,0.0,8860.928,2.316080525369878,41.405,0.0060827625302942,2.9810000000000003,0.0,4.968,0.0,49.354000000000006,0.0060827625302942,39.95766666666666,0.0196044212700479,34.469,0.0,43.24800000000001,0.0,117.67466666666668,0.019604421270041,-0.4339108,1.5908802594807425e-05,-0.3507807999999999,6.221736092167886e-06,0.0831299999999999,1.460582075750756e-05,-0.3923458,9.619251530130116e-06,9393.776591666669,0.0420158513697514,154.47091333333333,0.0002826417048724,-5735.218848364129,1.6489139863187127e-05,-5731.678591945751,0.0,-3.5402564183793097,1.648914059063932e-05,5.5645894632642126,0.0021189957286462,-2.341459738476656,0.0092246540053808,-0.0246860974525892,0.040002601316691,6.037285864624415,0.0027172015841583,0.0123861476136214,3.7406865895386494e-06,0.0066768295869065,1.0840486130814526e-06,0.0043382990775224,2.2234262090304318e-07,-192.0493978958609,0.0001380348426307,1544.379802157304,0.0418399272089301,-11033.92669330499,0.0830983977335854,3946.388666114437,0.0412400347735253,-0.3402226148126071,1.0791687162411617e-05,-0.0592775260507125,1.1736473178321713e-05,0.2809450887618944,2.0131130075486173e-05,7.644909188335415,2.262083681999998,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][S][Br],InChI=1S/C10H3Br2NO2/c11-7-2-5-1-6(4-13)10(14)15-9(5)8(12)3-7/h1-3H,[H]c1c(Br)c([H])c2c([H])c(C#N)c(=O)oc2c1Br
285517,[H]c1c(Br)c([H])c2c([H])c([H])n([H])c2c1[H],194.968361292,0.0,16.0,0.0,10.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.200167578941333,1.3170555144004169e-06,-23.361431087049,0.0,-3.8387364918923352,1.3170555148665965e-06,-27.075210145077666,1.5463905686887289e-06,-27.11785297553533,1.8358926291608648e-06,5.027,0.0,3.5903333333333336,0.0011547005383795,0.6463333333333333,0.0065064070986477,6.211333333333333,0.0005773502691897,-9.995,0.0111355287256604,-6.470666666666666,0.0051316014394466,7.568333333333332,0.001527525231652,-1.468,0.0395094925302767,-0.2183333333333333,0.0328075194632775,2.426333333333333,0.0119303534454486,0.1121134333333333,1.2187835465472277e-05,0.0154751,3.659234892705525e-07,0.01359814,3.4176014981234665e-07,3212.465,0.0138924439895877,888.752,0.0,1481.254,0.0,5582.471333333334,0.0142243921955991,25.496,0.0026457513110671,2.9810000000000003,0.0,4.968,0.0,33.44533333333334,0.0020816659994614,17.439,0.0010000000000021,30.604333333333333,0.0005773502691903,41.706,0.0,89.74933333333333,0.0005773502691913,-0.3799361333333333,5.390114408213459e-06,-0.2495453333333333,5.016306742364864e-06,0.1303907999999999,1.4177446878235587e-06,-0.3147407666666666,5.159780357117984e-06,4903.650113666667,0.0182773083452688,113.089309,0.0001534796403367,-2936.7396557023544,4.014173162237183e-06,-2933.779340731368,0.0,-2.960314970986625,4.01417318077504e-06,3.3712599880559893,0.0005054521332457,2.6188315984007358,0.0011203965785168,0.4448461474778399,0.0074404706624257,4.292038987702359,0.0005268788661027,0.1110587626310382,1.175321146238472e-05,0.0109238742007672,3.36629649490431e-07,0.0099456138411817,3.536273881030896e-07,-104.6754915810076,5.445807589593665e-05,690.0574980002862,0.0110611797355467,-5443.468198411478,0.0220653142663689,1921.35486037654,0.0110562086609323,-0.2911038876070825,8.01041589019927e-06,0.0414906706558905,1.5191012429070813e-05,0.3325945582629731,1.972680449093633e-05,9.050363562717068,3.5481162151199985,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][Branch2][=C][Ring1][=C][H],"InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",[H]c1c(Br)c([H])c2c([H])c([H])n([H])c2c1[H]
285520,[H]c1c(Br)c([H])c2c([H])nn([H])c2c1[H],195.96361026,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.455525997751,5.381661459885082e-07,-23.780476113027003,0.0,-3.675049884724005,5.381661462316406e-07,-27.342271601659665,1.7621837475056408e-06,-27.384698498727,8.689532983229431e-07,-2.556,0.0017320508075686,-2.705,0.0036055512754639,-0.5676666666666667,0.0140118997046557,3.764666666666667,0.0005773502691897,-17.509666666666664,0.0061101009266077,-2.56,0.008,12.188666666666668,0.0140118997046554,-0.1059999999999998,0.0086602540378443,1.723,0.0212837966537928,5.321000000000001,0.0095393920141699,0.1141640666666666,9.544806615820671e-06,0.0153648866666666,1.2014297038669684e-06,0.0135422899999999,8.916838005135052e-07,3108.0850000000005,0.1949076704493591,888.752,0.0,1481.254,0.0,5478.091,0.1949076704490283,24.33566666666667,0.0015275252316519,2.9810000000000003,0.0,4.968,0.0,32.284666666666666,0.0015275252316514,16.976333333333333,0.0020816659994652,30.598000000000003,0.0,41.721,0.0,89.295,0.0020000000000095,-0.3931664333333333,3.259345537585647e-06,-0.2730374333333333,1.2751601206596052e-05,0.1201289666666666,9.708930596786107e-06,-0.3331019333333333,7.956339191716169e-06,4584.004126333334,0.0225133682582012,108.67582766666663,0.0002396295752441,-2952.743035657013,3.838188239585006e-06,-2950.0011651303425,0.0,-2.7418705266713914,3.838188370833398e-06,-0.7591032717697016,0.0004949842716577,-1.967273073335526,0.0019406719661813,-0.4356835986017508,0.0074131406022288,2.153197713062748,0.0005992681290727,0.1107556880792179,7.4971991065480675e-06,0.0118189599235409,1.0292225735848024e-06,0.0106793499765845,8.511439549101549e-07,-105.51921086923214,0.0001533105151731,692.9453137136901,0.0220937583896163,-5470.957526104241,0.0439240414783648,1930.7958795045445,0.0219788080638986,-0.3056430371680347,1.1907777483666587e-05,0.0207614209372488,2.1083093314706637e-05,0.3264044581052835,9.20414136940062e-06,8.881922271286113,3.2688773635533326,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][Branch1][C][H][=N][N][Branch1][C][H][C][Ring1][#Branch1][=C][Ring1][=N][H],"InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)",[H]c1c(Br)c([H])c2c([H])nn([H])c2c1[H]
285524,[H]c1c(Br)c([H])c2c(c(N([H])[H])nn2[H])c1[H],210.974509292,0.0,17.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.894391236989332,4.967064107875592e-08,-26.779783038242,0.0,-4.114608198747336,4.967064081476079e-08,-30.763817620092336,7.0112476161073545e-06,-30.809463271485,2.737612236844152e-05,3.738666666666667,0.0375410886008029,-0.288,0.1060801583709225,-0.4676666666666667,1.051944073291605,3.877,0.001,-17.371666666666666,0.2104954472983526,-7.358666666666667,0.1474121207137778,14.174666666666669,0.2830005889275375,-0.968,4.154222309891468,1.384,1.277179705444774,3.1970000000000005,0.4896539594448308,0.0921581833333333,1.6978979160517684e-05,0.0122268233333333,3.0859898466098975e-07,0.0107976366666666,2.571640202937544e-07,4113.048,8.105749255929297,888.752,0.0,1481.254,0.0,6483.0543333333335,8.10540142950011,30.564000000000004,0.0311769145362409,2.9810000000000003,0.0,4.968,0.0,38.513,0.0311769145362409,22.86733333333333,0.0533041586870405,31.26233333333333,0.0005773502691903,41.93899999999999,0.0,96.06933333333332,0.0533041586870384,-0.3673413666666666,8.924171296726203e-05,-0.2605935333333333,3.30106548455646e-05,0.1067478333333333,5.8760218969360615e-05,-0.3139674666666667,6.057593031341e-05,5432.6667253333335,0.0378569207192737,117.666164,0.0004206150258841,-3008.047664770806,2.3085289941514865e-05,-3005.026074531938,0.0,-3.021590238868157,2.3085289428459267e-05,1.4774929026143269,0.0344428363456858,-0.2937274344892486,0.0841528625818924,-0.3589725593478522,0.9641857474124766,1.7387933757745404,0.0014613116109295,0.0893760923077138,2.3186246910781773e-05,0.0093506922458882,2.458158460238103e-07,0.008467860911393,6.364206265401282e-08,-110.59293643609374,0.0001602339534806,800.4343263169353,0.0134917179592093,-5760.611795958699,0.0269075718592782,2062.731824645464,0.0133693488722337,-0.276232238668825,0.0001196651216662,0.0293028283876466,1.308708750718184e-05,0.3055350670564716,0.0001164716101499,8.314036923700472,2.904757991966666,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][Branch1][=C][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][Ring1][Branch2][H][=C][Ring1][#C][H],"InChI=1S/C7H6BrN3/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H3,9,10,11)",[H]c1c(Br)c([H])c2c(c(N([H])[H])nn2[H])c1[H]
285525,[H]c1c(Br)c([H])c2c(c([H])nn2[H])c1[H],195.96361026,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.455593627774665,3.802799532875115e-07,-23.780476113027003,0.0,-3.675117514747671,3.8027995310485045e-07,-27.342335905575,5.00319491972184e-06,-27.384755976777665,2.004685773267678e-06,-2.098333333333333,0.0011547005383794,-0.0846666666666666,0.0011547005383792,0.0483333333333332,0.0075055534994651,2.1003333333333334,0.0011547005383791,-19.24533333333333,0.0005773502691885,-7.306,0.0036055512754642,14.412333333333336,0.0020816659994661,0.7680000000000001,0.0190525588832576,-0.18,0.0295972971738974,4.833333333333333,0.0015275252316519,0.1117045333333333,1.2753953635377008e-05,0.0155441966666666,1.582066159595063e-06,0.0136453833333333,1.0271481554935377e-06,3106.942333333333,0.9760109289003306,888.752,0.0,1481.254,0.0,5476.948333333334,0.9760109289002178,24.332000000000004,0.0060000000000002,2.9810000000000003,0.0,4.968,0.0,32.281,0.0060000000000002,16.959666666666667,0.0060277137733411,30.600000000000005,0.0,41.721,0.0,89.28066666666666,0.0060277137733423,-0.3973139666666667,5.653612414518717e-06,-0.2731282,1.0801388799571564e-05,0.1241857333333333,1.6298568444286785e-05,-0.3352211333333332,2.80237994097774e-06,4586.396542333333,0.0031413058319164,108.70400866666668,4.235957191900917e-05,-2952.7433082744515,1.4678883034660864e-05,-2950.0011651303425,0.0,-2.7421431441083164,1.4678882961233582e-05,-0.32746632679574,0.0005577859421483,0.3915109285705444,0.000315295698575,-0.0051707156211429,0.0066443746748105,0.5104619558750509,0.0002316692234803,0.1067888469376167,1.1295099804499617e-05,0.0119074778749431,9.860562686254997e-07,0.0107129344836557,6.864753141263741e-07,-105.51918091186684,0.0001898888552538,693.8178862784471,0.0144720515780597,-5472.584830423527,0.0289549313252257,1931.5503077918345,0.0146570893885487,-0.3097367048887502,8.74098756967931e-06,0.0208109442022158,1.890485877919008e-05,0.330547649090966,2.7645828775695987e-05,8.994664298473914,3.379267664026666,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][=C][Ring1][=N][H],"InChI=1S/C7H5BrN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)",[H]c1c(Br)c([H])c2c(c([H])nn2[H])c1[H]
285644,[H]c1c(Br)c([H])c2nnc(N([H])[H])nc2c1[H],223.96975826,0.0,17.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.28907516572067,3.2801186665148778e-06,-28.992124435585,0.0,-4.29695073013567,3.2801186687374664e-06,-33.165485380908336,8.899442903083575e-06,-33.21330092073767,2.902928886792536e-05,4.247,0.0099999999999997,1.7443333333333333,0.0440945952848341,-2.1813333333333333,0.0430155010819742,5.084333333333333,0.0035118845842841,-1.5963333333333332,0.0138684293751432,-1.1103333333333334,0.1426055164898375,1.1023333333333334,0.0705005910140711,1.0733333333333333,0.1338668492694637,2.994333333333333,0.0102632028788938,0.4936666666666666,0.0614356031412838,0.0916072433333333,1.6556492180816453e-05,0.0099295819999999,1.0143327855776142e-06,0.0089587776666666,8.71605606529653e-07,4636.961,4.664574685863672,888.752,0.0,1481.254,0.0,7006.967333333334,4.664732503941505,32.577666666666666,0.0061101009266086,2.9810000000000003,0.0,4.968,0.0,40.52666666666666,0.0061101009266067,26.858666666666664,0.0467047463683639,31.661,0.0,42.117,0.0,100.63633333333333,0.0472475748936832,-0.3558247,2.5321334877915125e-05,-0.3183145666666666,3.746429411228137e-05,0.0375101333333333,1.9870161884930013e-05,-0.3370695999999999,3.0363958898633623e-05,5906.823944333333,0.0284853284048049,122.108316,0.0003137307763108,-3062.116538869619,1.527624561168348e-05,-3059.045998434875,0.0,-3.0705404347442404,1.5276246133341845e-05,2.0789831364811224,0.0089349869274899,1.512023829111533,0.0366806834847878,-1.8336130880742,0.0359867162141962,3.1579004513631155,0.0018184316373987,0.0856363203415588,1.499118113431861e-05,0.007910500730626,8.680016503964575e-07,0.0072417354345974,7.546650758161576e-07,-115.1726126021572,0.0001741836587111,884.0717062878181,0.0132434884719777,-5999.958045871164,0.0270117994380066,2168.9509171088416,0.0136962572477197,-0.3031729420538125,5.909375727182887e-05,-0.0270906991969907,4.301221339225919e-05,0.2760822428568216,1.633342041138563e-05,7.512584343274117,1.0207032421866666,[H][C][=C][Branch1][C][Br][C][Branch1][C][H][=C][N][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C7H5BrN4/c8-4-1-2-5-6(3-4)11-12-7(9)10-5/h1-3H,(H2,9,10,12)",[H]c1c(Br)c([H])c2nnc(N([H])[H])nc2c1[H]
285664,[H]c1c(Br)c([H])n([H])c1C(=O)N([H])C([H])([H])[H],201.97417494400003,0.0,17.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.414614538221,0.0011092363082914,-26.54175221991,0.0,-3.872862318311005,0.0011092363082917,-30.279683858995668,0.0012988653110396,-30.327949798349,0.0014874331910343,3.5893333333333337,1.0353455139871586,-4.867333333333334,0.7638326605568356,-1.602666666666667,4.976954323010543,7.533666666666666,0.0255799400572659,-9.773,4.221620186610823,8.198333333333334,0.7833577301165374,7.648333333333333,0.95692075603643,-2.419666666666666,4.015004898295061,0.828,0.8688820403253827,2.125,5.177869446017348,0.1137807499999999,0.0200038396407414,0.0119007633333333,0.0008455940237095,0.0109813533333333,0.0007040679146455,4688.9023333333325,59.45964532633371,888.752,0.0,1481.254,0.0,7058.908666666666,59.45997956048527,30.459,0.2204155166951735,2.9810000000000003,0.0,4.968,0.0,38.408,0.2204155166951699,28.697000000000003,0.4526764849205225,31.077,0.0537308105280392,41.81,0.0,101.58433333333332,0.3984988498519616,-0.3908325666666666,0.0009234594865685,-0.2573535666666666,0.0023207926239397,0.133479,0.0013990580152374,-0.3240930666666666,0.001621799113125,4671.74574,1.660225060579219,107.28293566666666,0.0194534033611999,-2991.048820211696,0.0030585736425525,-2988.184730576545,0.0,-2.864089635151231,0.0030585736425525,1.787691173492303,0.9243760499836886,-3.656103371272556,0.7080107032018611,-1.5763939682755872,4.3556569592115775,5.709589317901979,0.0175162767806046,0.1029932632271069,0.0202001669042648,0.0080996199127764,0.0007450884391046,0.0076015296385258,0.0006198251403455,-108.27658514035112,0.0008172076529968,721.9284405380808,5.464851201805139,-5583.030994011886,10.895159860983483,1978.339146020449,5.434797070704731,-0.3036262564604218,0.0007454783533371,0.0474183228931389,0.0029953863528745,0.3510445793535607,0.0022514846335385,9.552414466621483,3.6321504606,[H][C][C][Branch1][C][Br][=C][Branch1][C][H][N][Branch1][C][H][C][=Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H7BrN2O/c1-8-6(10)5-2-4(7)3-9-5/h2-3,9H,1H3,(H,8,10)",[H]c1c(Br)c([H])n([H])c1C(=O)N([H])C([H])([H])[H]
285669,[H]c1c(Br)c([H])n2c([H])c(N([H])[H])nc2c1[H],210.974509292,0.0,17.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.914174233046666,1.0384687682065112e-06,-26.779783038242,0.0,-4.134391194804672,1.038468767251003e-06,-30.784057827126663,7.87864757776637e-06,-30.829378730783333,1.1811486738248364e-05,3.737666666666667,0.0982157489068496,-0.6703333333333333,0.996371583965206,-0.0256666666666666,0.2928554819929675,3.892,0.0045825756949557,-2.1093333333333333,0.9181722786783172,-4.607,4.549082654777775,3.1446666666666663,0.3431564269153841,13.06,1.2389410801164022,0.0189999999999999,1.0739092140399953,-1.035,0.5756726500364596,0.1052727333333333,6.653069467044214e-06,0.0117368966666666,1.759839007788688e-06,0.0105619566666666,1.4408446596814384e-06,4011.487,3.4112103423858766,888.752,0.0,1481.254,0.0,6381.493,3.4112103423849667,30.198000000000004,0.0221133443874966,2.9810000000000003,0.0,4.968,0.0,38.147,0.0221133443874938,22.25333333333333,0.0155026879389774,31.193,0.0,41.93899999999999,0.0,95.386,0.0158745078663881,-0.3695062999999999,6.681317235396352e-05,-0.2636895999999999,3.823924685456761e-05,0.1058166666666665,3.5865907674739376e-05,-0.3165979666666667,5.145000809848527e-05,5443.706895,0.0903661991620811,117.70032533333334,0.0012527515050236,-3008.050849452717,2.679550543736972e-05,-3005.026074531938,0.0,-3.0247749207789334,2.679550528151504e-05,1.7024654161181851,0.0905969528362371,-0.7674415453915189,0.9195025386090212,1.118691972300465,0.2700456580734135,2.314416510417544,0.0084752355311322,0.1048973768455555,1.758309550122187e-05,0.0088745533868946,1.6032449780271265e-06,0.008184587653276,1.4101020412035182e-06,-110.6031306488827,0.0002526156370953,802.6218425878947,0.0444127934767715,-5764.332744082679,0.0875276068907819,2064.271984128071,0.0431985574648688,-0.2738502718427559,6.68032210285898e-05,0.0258071599422321,2.2677107564578172e-05,0.2996574317849882,4.748572105668482e-05,8.15409823927403,2.8794196433333306,[H][C][C][Branch1][C][Br][=C][Branch1][C][H][N][C][Branch1][C][H][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Ring1][=Branch2][C][=Ring1][#C][H],"InChI=1S/C7H6BrN3/c8-5-1-2-7-10-6(9)4-11(7)3-5/h1-4H,9H2",[H]c1c(Br)c([H])n2c([H])c(N([H])[H])nc2c1[H]
285733,[H]c1c(Br)nc(N([H])[H])c([H])c1[H],171.96361026,0.0,13.0,0.0,8.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-23.18017501195,2.167916822302694e-06,-20.193883370297,0.0,-2.9862916416530028,2.167916822690901e-06,-23.08039187400867,1.6164625622582284e-05,-23.12142586262333,5.771738342223829e-05,4.612,0.0274954541697352,-3.8333333333333335,0.0414045086111806,0.1686666666666666,0.7986302857601466,6.0360000000000005,0.0115325625946709,2.8236666666666665,0.1164230790407698,12.92,0.0935040106091708,-5.399,0.1526990504227187,0.5976666666666667,1.8931081145389803,0.1216666666666666,0.9062473908008416,2.575,0.0360970912955598,0.1099207666666666,1.1179147254316263e-05,0.0271443233333333,4.1395450635718375e-06,0.0217726166666666,2.578882186788361e-06,2860.4526666666666,13.265067558566557,888.752,0.0,1481.254,0.0,5230.458666666666,13.265067558566448,21.703666666666663,0.0395263625107774,2.9810000000000003,0.0,4.968,0.0,29.653,0.0389743505398118,15.432,0.0876184911990611,29.598000000000003,0.0,41.333,0.0,86.36333333333334,0.0876888438362186,-0.3873035333333334,0.0001229865981858,-0.2562016333333333,9.417140401061522e-05,0.1311018999999999,3.274003665244588e-05,-0.3217526,0.0001083285742544,3258.333797,0.022594573861883,91.177715,0.0003595052155333,-2876.633509156863,5.452501886597875e-06,-2874.404966122421,0.0,-2.2285430344425854,5.452502272692691e-06,2.815484403793633,0.0222713889805159,-2.54062002392567,0.0320949385917827,0.1565051323982605,0.699714156303409,3.8384299810859694,0.0101738143612497,0.106355248071802,1.3537146508413966e-05,0.0159693367435419,6.073013174428895e-06,0.0138867990140262,4.5609632489421765e-06,-98.01350740734188,0.0001225812756553,536.7025033871176,0.0279143399004719,-5058.383930505395,0.0524914755730228,1743.0669458169589,0.0246205737429742,-0.2961477619997772,0.0001369810064711,0.0414880016050952,7.271990565409158e-05,0.3376357636048725,6.426129815180041e-05,9.187541817757628,3.567466241659998,[H][C][=C][Branch1][C][Br][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][O][H],"InChI=1S/C5H5BrN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)",[H]c1c(Br)nc(N([H])[H])c([H])c1[H]
285964,[H]c1c(Br)sc(-c2nc(N([H])[H])sc2Br)c1[H],337.81826432800017,0.0,17.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.52083814547634,0.0001660132727069,-33.728246461129004,0.0,-3.792591684347331,0.0001660132727059,-37.41122591257833,0.0001982068432065,-37.46747499342633,5.049857874683984e-05,5.509333333333333,0.4527353899722587,-1.752,1.891123740002224,-0.7446666666666667,1.5862223467513417,6.092333333333333,1.2554649869006045,6.916333333333333,6.291038811939831,-11.279333333333334,10.038661281930642,-5.094333333333334,7.129112801277122,-5.015333333333333,11.900578193236385,-6.6433333333333335,2.5204686733489337,-1.822,6.93997146968199,0.0225471533333333,0.0008563839009657,0.0055130819999999,0.0003145054814959,0.0044307416666666,0.000235325752718,6590.353666666667,14.776610109674104,888.752,0.0,1481.254,0.0,8960.360333333334,14.777154033620675,41.249,0.0190000000000057,2.9810000000000003,0.0,4.968,0.0,49.19833333333333,0.0188767935130258,40.699333333333335,0.1817589979432521,34.340333333333334,0.1449149175665947,43.347,0.0,118.38633333333333,0.3251097250673041,-0.3802460333333333,0.0006276775153956,-0.2889406666666667,0.0002690993558768,0.0913053666666666,0.0003615986495181,-0.3345933333333333,0.0004477653105515,10606.089732333334,3.8549588354956814,167.21076566666667,0.047416762925516,-6322.1643533111865,0.0007367259725589,-6319.299701033058,0.0,-2.864652278128536,0.0007367259726899,3.689898576673885,0.2785743818134252,-0.5980974923105512,1.1385665305842363,0.001536386256219,0.7459883766258569,3.884119510073971,0.5103638421955655,0.0176980974790845,0.0033780683542868,0.0052663105718433,2.7309651757784108e-05,0.0040393721374451,0.0001828465458231,-211.3835660473597,0.001028026521238,1641.8135786289895,19.82079531738741,-12047.499386321468,39.65165413478022,4294.914361321974,19.832458832983228,-0.2736615648707237,0.0005242245881491,0.012412099687722,0.0002966853583418,0.2860736645584458,0.0002322232097937,7.784464915765692,2.484546854513332,[H][C][=C][Branch1][C][Br][S][C][Branch1][S][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][S][C][=Ring1][Branch2][Br][=C][Ring1][#C][H],"InChI=1S/C7H4Br2N2S2/c8-4-2-1-3(12-4)5-6(9)13-7(10)11-5/h1-2H,(H2,10,11)",[H]c1c(Br)sc(-c2nc(N([H])[H])sc2Br)c1[H]
285977,[H]c1c(Br)sc(C(=O)C(=O)c2sc(Br)c([H])c2[H])c1[H],377.8019455680002,0.0,20.0,0.0,16.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-46.18371659836166,0.0029774950314894,-41.43170115341799,0.0,-4.752015444943678,0.0029774950314914,-46.057701184854,0.0029040543471406,-46.11917605558633,0.0021553172024056,-0.4829999999999999,0.4195819347874739,-0.7363333333333334,1.6955000245748548,0.4906666666666666,2.3251583458623486,2.110333333333333,1.8189437411127736,-9.758333333333333,2.209077711021804,-1.6996666666666669,2.776552238538532,9.081,8.236271183005085,9.963333333333331,15.785508839861112,-2.5463333333333336,3.807791267038325,0.6770000000000002,9.230386124101202,0.03827548,0.0075121322439704,0.0024389126666666,3.897763504028117e-06,0.0022907166666666,2.2240257964665542e-05,7976.860666666667,65.76248798010431,888.752,0.0,1481.254,0.0,10346.867,65.76278842172078,48.799,0.0815597940164181,2.9810000000000003,0.0,4.968,0.0,56.748,0.0815597940164118,50.87566666666667,0.5863866756103314,34.831,0.9898701935102384,43.678,0.0,129.38466666666667,1.5759747248396343,-0.4094766666666666,0.0011481506231036,-0.3502476333333333,0.0014082595795283,0.0592290666666666,0.0002623630372849,-0.3798621666666666,0.0012781199409027,13793.548132999998,4.633101965680828,190.00785466666665,0.0374199549082199,-6477.233899025528,0.0023255739107775,-6473.602525143421,0.0,-3.631373882107558,0.0023255739112321,-0.4847555473801568,0.4194451202395803,-0.3150017153871725,0.8598145611054901,0.1892318688252969,1.2554285408680927,1.1656978371157496,1.0040283964167662,0.0285409471328438,0.0159902204197629,0.0024614549933507,3.2803164923429614e-06,0.0022359863710503,8.884353370225641e-05,-225.04233798740256,0.0081453672245047,1905.597935295496,11.260383085812524,-12783.604930348023,22.59749127214631,4625.826270749302,11.347509228550058,-0.3215865621428427,0.0020085125165491,-0.0590371075695014,0.0018914878161271,0.2625494545733413,0.0001555819911138,7.144338228177019,1.6117058246933325,[H][C][=C][Branch1][C][Br][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][S][C][Branch1][C][Br][=C][Branch1][C][H][C][=Ring1][#Branch1][H][=C][Ring2][Ring1][C][H],InChI=1S/C10H4Br2O2S2/c11-7-3-1-5(15-7)9(13)10(14)6-2-4-8(12)16-6/h1-4H,[H]c1c(Br)sc(C(=O)C(=O)c2sc(Br)c([H])c2[H])c1[H]
285978,[H]c1c(Br)sc(C(=O)C([H])([H])Br)c1Br,359.7454720160001,0.0,14.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-33.903385080548,0.0009820787140579,-30.999308454478,0.0,-2.904076626070001,0.0009820787140562,-33.81850891214433,0.0008335577230245,-33.87299595084966,0.0005536057461716,1.741,2.1881711541833284,0.876,2.321965762021481,0.669,0.8734294476373007,3.227,1.29991192009305,-5.259666666666667,13.459538637462034,0.0430000000000004,5.696302572722064,1.6403333333333332,4.94659856197502,-1.9086666666666667,2.0597490947524006,-2.1983333333333337,3.312452314122172,3.6193333333333335,13.612894487702947,0.0210831666666666,0.0003967868108107,0.0060595183333333,0.0006905704939355,0.0050766886666666,0.0007627160098603,5749.336333333333,44.390454709693465,888.752,0.0,1481.254,0.0,8119.342666666666,44.39014882080655,33.839666666666666,0.1085833013558416,2.9810000000000003,0.0,4.968,0.0,41.78866666666666,0.1085833013558416,36.949333333333335,0.2962977106447704,34.18833333333333,0.2933007557667261,43.54,0.0,114.67766666666668,0.5894457848974195,-0.4226889666666666,0.0052263333268491,-0.3376801,0.0011263616959041,0.0850088333333333,0.0063519387200549,-0.3801845333333333,0.0020505500270253,8409.444282333334,0.4543740300524848,147.27270733333333,0.0049362881128645,-8425.085604829152,0.0001258614933451,-8422.816197927867,0.0,-2.2694069012850373,0.0001258614933448,1.8815273104584251,1.1053419372304245,1.2456448632939174,1.0588875367142234,0.2060313541238306,1.723604041439411,2.844685495766015,0.9363860032290616,0.0196649495426453,0.0009689498902218,0.0059497799048425,0.0005542348872738,0.0050420512822331,0.0007009603407631,-253.47135210433623,0.0010698476853178,1720.8094471134534,54.13619901355495,-15140.926249181692,108.37227445417804,5248.511234465503,54.23751876830197,-0.3318221367525537,0.0034794532856872,-0.0286266309185987,0.0003609704174952,0.303195505833955,0.0038324986185413,8.250374187450083,2.3132093673666665,[H][C][=C][Branch1][C][Br][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Br][=C][Ring1][N][Br],"InChI=1S/C6H3Br3OS/c7-2-4(10)6-3(8)1-5(9)11-6/h1H,2H2",[H]c1c(Br)sc(C(=O)C([H])([H])Br)c1Br
285979,[H]c1c(Br)sc(C(=O)C([H])([H])Br)c1[H],281.8349599480001,0.0,14.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.3318030734,0.000150166428553,-27.34445184718,0.0,-2.987351226220003,0.0001501664285543,-30.23839359986233,0.0001833650813783,-30.288738301317,0.0001543211151862,0.0433333333333333,0.4203347872034068,-0.3383333333333334,2.087298333572212,2.6323333333333334,0.360971374673025,3.175666666666667,0.3224691199686155,0.9406666666666668,4.893078819448276,10.011333333333331,2.316086642017809,-0.6326666666666668,4.627528209890603,-4.2700000000000005,6.089842937219317,-5.127666666666666,0.3613880647355881,-0.3079999999999999,1.39972533019875,0.0440942933333333,0.0082582340876566,0.008150314,0.0009578989389131,0.00709209,0.0005545790355909,4777.708,6.219356799541481,888.752,0.0,1481.254,0.0,7147.714,6.219356799541135,29.55433333333333,0.0176162803489663,2.9810000000000003,0.0,4.968,0.0,37.50333333333334,0.0176162803489665,30.316000000000003,0.03857460304397,32.833666666666666,0.0229419557434216,42.81,0.0,105.95933333333332,0.0613297100379003,-0.4205452999999999,0.0001262779474017,-0.3272548,0.0002750890037787,0.0932904999999999,0.0004013654693667,-0.3739000333333333,7.435000560413828e-05,6372.894022333334,3.0721801424675848,128.097321,0.0292049592877589,-5851.790211010682,0.0012073854141906,-5849.461519125765,0.0,-2.328691884916528,0.0012073854136481,0.9615465389348672,0.3048111496064982,-0.8430600374146905,0.1464064834297762,1.7462106146385823,0.8846310997231273,2.236991879966863,0.6462028297718457,0.0290693201320531,0.0106417923693316,0.0078611580957908,0.0011354736827967,0.0063793804497504,0.0001188764714106,-185.18608862463876,0.0009994996187685,1150.027120837891,15.490886194415337,-10419.383918594309,30.965273416779787,3602.7599621833056,15.476317481278675,-0.3258917889128195,0.0003758066873432,-0.0232015546472992,0.000246996021802,0.3026902342655203,0.0006144955506518,8.236625040692779,2.5385651116999988,[H][C][=C][Branch1][C][Br][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Br][=C][Ring1][N][H],"InChI=1S/C6H4Br2OS/c7-3-4(9)5-1-2-6(8)10-5/h1-2H,3H2",[H]c1c(Br)sc(C(=O)C([H])([H])Br)c1[H]
285984,[H]c1c(Br)sc(C(=O)C([H])([H])Cl)c1[H],237.885475528,0.0,14.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.797919034416,0.0002774356462873,-27.778637610907,0.0,-3.019281423509002,0.0002774356462875,-30.70425545001967,0.0002962668226809,-30.75371560225067,0.0003243382625317,-0.2669999999999999,0.606985172800786,1.367,0.4028659826791039,-0.8456666666666667,1.6450964510731076,1.9263333333333328,1.2867067783039512,-4.7250000000000005,3.022962288881553,-0.2570000000000003,4.7544277258151695,2.003,2.504387949180398,-8.419666666666666,8.449647586339523,2.3046666666666664,2.0399966503240474,2.7223333333333333,5.520781134344426,0.05686543,0.007754199894167,0.0107297839999999,0.0009203641149284,0.009307583,0.0005075420011851,4693.890333333334,12.976590358539374,888.752,0.0,1481.254,0.0,7063.8966666666665,12.976793607564408,29.218333333333334,0.0120138808606271,2.9810000000000003,0.0,4.968,0.0,37.16733333333334,0.0120138808606254,29.766333333333336,0.0785132685177064,32.029,0.0113578166916016,42.302,0.0,104.09733333333334,0.0680612469275491,-0.4185742333333332,0.0004081730066201,-0.3219079333333333,0.0001380123665956,0.0966663,0.0002851722812616,-0.3702410666666666,0.0002692419977145,5811.856968,2.998879455590693,121.46984466666667,0.0297932947210196,-3737.939089006199,0.0014566115969743,-3735.592997117992,0.0,-2.34609188820635,0.0014566115968097,0.848594795885059,0.3594530616597744,1.2499563454906637,0.4866392993561302,-0.2309858422301998,1.8017737192511485,2.105309000479382,0.6838943954799223,0.0477879861792788,0.0091155250712489,0.0089406787385343,0.0009131948169445,0.0077578054912495,0.0003903353844321,-137.3792877247256,0.0015013592769128,933.5726213035126,8.329611370224875,-7039.846406853584,16.639033757812197,2505.7208307228125,8.312097756597748,-0.3254787366794565,0.0001390574917375,-0.0206386297312178,0.0003350498061457,0.3048401069482386,0.0003704316831705,8.295126086211301,2.63042535582,[H][C][=C][Branch1][C][Br][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][=C][Ring1][N][H],"InChI=1S/C6H4BrClOS/c7-6-2-1-5(10-6)4(9)3-8/h1-2H,3H2",[H]c1c(Br)sc(C(=O)C([H])([H])Cl)c1[H]
286015,[H]c1c(Br)sc(C(=O)N([H])c2nnc(C(F)(F)F)s2)c1[H],356.8853004760001,0.0,21.0,0.0,18.0,0.0,10.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-56.255087276665336,0.0053866270597546,-51.31117170169301,0.0,-4.943915574972327,0.005386627059752,-56.13016973335067,0.005312662025871,-56.19428907825466,0.0050701202658213,4.782333333333334,2.4779946193108118,-2.3266666666666667,0.9272380133133744,-1.091,0.068286162580716,5.462666666666667,2.540631089578598,-24.43533333333333,6.485369097694698,-11.546333333333337,0.3141358517159948,12.199999999999998,3.6086933923513103,-2.4456666666666664,4.170013109491784,-2.690333333333333,1.7502597902406756,12.235,10.093706900836777,0.03447259,0.0171876209572849,0.0031788789999999,0.0011565171927909,0.002819705,0.0007155890020263,8852.13,38.162272979998775,888.752,0.0,1481.254,0.0,11222.136666666667,38.16256836657265,53.86066666666667,0.0799770800500574,2.9810000000000003,0.0,4.968,0.0,61.809666666666665,0.0799770800500574,56.36066666666667,0.448114196754949,35.08833333333333,0.0620671679177728,43.501000000000005,0.0,134.95066666666665,0.5104403327846766,-0.4230022333333332,0.0032884770598764,-0.3334352666666667,0.0015628446830486,0.0895669666666666,0.001725633583161,-0.3782187333333333,0.0024256745872712,12149.611652,5.867921528484917,173.40373,0.031686279696429,-4214.768668137101,0.0062982215516966,-4211.080646302025,0.0,-3.688021835074324,0.006298221551364,5.397808374806409,2.1940374308389963,-1.1819295252731632,0.5184410579021738,0.1053215811465476,1.1788921542055313,5.657672876279759,2.067619999213578,0.0272968359618236,0.0120686970717472,0.0030569091680686,0.0010404045218109,0.0026925936996349,0.0006459327304942,-179.5998465686827,0.0061887207110762,1897.3370141436508,54.36451829494404,-9616.08016939796,108.38503453840433,3683.5855765095735,54.02159345298592,-0.337190773649946,0.0004228788417108,-0.0334057601772756,0.0003028153481572,0.3037850134726703,0.0007073661362641,8.266415515610221,2.4372425567533336,[H][C][=C][Branch1][C][Br][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][H],"InChI=1S/C8H3BrF3N3OS2/c9-4-2-1-3(17-4)5(16)13-7-15-14-6(18-7)8(10,11)12/h1-2H,(H,13,15,16)",[H]c1c(Br)sc(C(=O)N([H])c2nnc(C(F)(F)F)s2)c1[H]
286086,[H]c1c(C#CC#CC([H])([H])[H])oc(=O)c([H])c1[H],158.036779432,0.0,18.0,0.0,12.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-32.47209186546366,4.87548215387958e-06,-27.829074198018,0.0,-4.64301766744567,4.875482157313931e-06,-32.33625561890567,6.566980094068754e-06,-32.38733492624934,4.519415498567328e-05,-4.917666666666666,0.0317857410379772,-4.768,0.0160934769394313,0.31,0.4640161635115741,6.868333333333333,0.0315647482697595,12.691333333333333,0.2360388386120679,-20.981666666666666,0.085231058501779,-12.401666666666666,0.1118585416199097,0.0626666666666667,1.86961020892948,-0.1743333333333334,1.148494812062002,-0.2893333333333333,0.135677313259562,0.1044858999999999,0.0005797086423368,0.01098933,1.8125018620681552e-05,0.0099622263333333,9.62282216053843e-06,5662.956666666666,9.23839062463448,888.752,0.0,1481.254,0.0,8032.962666666666,9.23839062463527,35.63933333333333,0.001154700538377,2.9810000000000003,0.0,4.968,0.0,43.58866666666668,0.0015275252316514,35.11600000000001,0.1032860106694022,31.323666666666668,0.002886751345949,41.066,0.0,107.50533333333334,0.1026271568997859,-0.3902642,1.2179080425031318e-05,-0.2963179,1.758038679892376e-05,0.0939463,2.8976542236779262e-05,-0.3432910666666666,4.392417709337449e-06,4957.086821333333,0.0257048370995816,110.82694399999998,0.0003810157477109,-534.4082049143788,2.244963743819242e-05,-530.9493104386025,0.0,-3.4588944757762192,2.2449637465404645e-05,-3.5651537486763467,0.0290924588442309,-4.369114383128632,0.0161059522028134,0.279477034873792,0.4323980562723131,5.657021147593475,0.0403136679409611,0.0949589123923617,0.0011803364621129,0.0105555146780369,1.8515326259238326e-05,0.0095705833110934,5.102505553771438e-06,-50.8199488034424,7.899870898003687e-05,555.3088515050492,0.0435984941694055,-1823.9813293121824,0.0896264615166884,785.0905910797934,0.046003211790858,-0.3001796155178577,2.084013276460695e-05,-0.0285117498910014,2.276755423288841e-05,0.2716678656268562,4.2576358572441975e-05,7.392462958718636,2.55641034782,[H][C][=C][Branch1][=N][C][#C][C][#C][C][Branch1][C][H][Branch1][C][H][H][O][C][=Branch1][C][=O][C][Branch1][C][H][=C][Ring1][S][H],"InChI=1S/C10H6O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,1H3",[H]c1c(C#CC#CC([H])([H])[H])oc(=O)c([H])c1[H]
286352,[H]c1c(C#N)c(N([H])[H])nc2c1c(N([H])[H])nn2[H],174.065394192,0.0,19.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-35.55755543677834,3.671895164774069e-06,-30.548916150845,0.0,-5.008639285933339,3.671895162963404e-06,-35.412618503493334,2.082679179381453e-05,-35.461495675323995,0.0001861053441527,-1.562,0.0393954312071844,1.213,0.0196977156035922,-1.5206666666666664,0.0100664459136942,2.4956666666666667,0.0287460142164671,1.5336666666666667,0.2967361341888334,21.31833333333333,0.0413561764834853,-2.0210000000000004,0.14,-4.088333333333334,0.403932337568229,0.6900000000000001,0.2965518504410316,0.4876666666666666,0.1718206429196833,0.0572934466666666,1.8123587761077763e-05,0.0195253766666666,2.4152915628005195e-06,0.0145688333333333,1.2503332888999592e-07,5342.0233333333335,34.79530126803533,888.752,0.0,1481.254,0.0,7712.03,34.79506934897535,37.883,0.0441701256507171,2.9810000000000003,0.0,4.968,0.0,45.83233333333333,0.0435928128632863,30.545666666666666,0.3487152611133243,30.972,0.0,41.353,0.0,102.87066666666664,0.3487152611133253,-0.3686893333333333,7.550339948196423e-05,-0.2693374333333333,6.523483220900014e-05,0.0993518666666666,2.961998199414368e-05,-0.3190133333333333,6.897973132256253e-05,5504.4220700000005,0.0178240701025186,116.16416,0.000202412944252,-598.2229790896413,2.2824775823818942e-05,-594.7361529373028,0.0,-3.486826152338684,2.2824775840391088e-05,-1.582851450155203,0.0350997203579147,1.0954884189850012,0.0180685693387177,-1.3290599540026096,0.0122955871245174,2.33936386297812,0.0254095651512984,0.0572323928326012,1.578141750588986e-05,0.0194865592327903,2.9251059745196607e-06,0.0145462584221868,3.366990784183358e-07,-56.57176038350335,7.303871550387063e-05,729.1157557579883,0.0050424651977595,-2256.488989390185,0.0116086537178582,985.732070595957,0.0067889435876779,-0.2864116701451821,8.797921249151468e-05,0.0096745958836597,4.863946297638773e-05,0.2960862660288419,4.790286056668559e-05,8.05692181941723,2.703503384613333,[H][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=C][Ring1][O][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][Ring1][Branch2][H],"InChI=1S/C7H6N6/c8-2-3-1-4-6(10)12-13-7(4)11-5(3)9/h1H,(H5,9,10,11,12,13)",[H]c1c(C#N)c(N([H])[H])nc2c1c(N([H])[H])nn2[H]
286378,[H]c1c(C#N)c(OC([H])([H])[H])nc(N([H])[H])c1C#N,174.05416081200005,0.0,19.0,0.0,13.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.875729741285,4.498176129049134e-06,-30.89817115002799,0.0,-4.977558591257008,4.498176135657085e-06,-35.732507418387,6.807111706358517e-06,-35.784048350443335,1.9051903474879198e-05,0.6666666666666666,0.1579440829323256,2.827,0.6333395613728864,2.645,0.5542706919908359,3.99,0.0072111025509282,-6.907333333333334,0.2471463803767584,-4.465333333333334,0.2377106083735712,2.686666666666666,2.5366868812159957,-1.6626666666666663,0.5562052978292578,-5.011,0.2746616099858151,4.220999999999999,2.290468074433696,0.0509545733333333,3.537339725462363e-05,0.0191586866666666,4.296327889411355e-06,0.0139611966666666,4.067349669413869e-07,6021.4963333333335,5.765190745615516,888.752,0.0,1481.254,0.0,8391.502666666665,5.765304617566196,39.18566666666667,0.0127410099024089,2.9810000000000003,0.0,4.968,0.0,47.13466666666667,0.0127410099024139,35.974,0.0515654923374191,31.149666666666665,0.0005773502691877,41.353,0.0,108.47733333333332,0.0520512567891794,-0.4015078666666666,2.605999488360126e-05,-0.2841004333333333,1.6050649000367445e-05,0.1174074,9.968450230597452e-06,-0.3428041333333333,2.1003888528865334e-05,5437.0132693333335,0.0242085344937607,114.50326933333334,0.0002494179891951,-602.0131205105498,5.070482761520712e-06,-598.4660985882376,0.0,-3.5470219223121453,5.070482824585853e-06,0.7548346378875325,0.1460288083529148,2.6277741959155048,0.5889100657558574,2.4341117179905107,0.512336180067899,3.717561927157913,0.0060359624227356,0.0500671203929526,3.577496219404201e-05,0.0189521883395056,4.098368890250587e-06,0.0137848484369327,3.2591158370680925e-07,-56.61904369737713,7.215387864364046e-05,710.6497224543044,0.0231520587039399,-2224.491302243714,0.0459946985120366,968.4579797205588,0.0228390631278038,-0.3187437263122365,2.133156633754821e-05,-0.0018461556684188,1.7850255059161217e-05,0.3168975706438177,9.406244501564226e-06,8.623226553817181,3.19481972436,[H][C][=C][Branch1][Ring1][C][#N][C][Branch1][#Branch2][O][C][Branch1][C][H][Branch1][C][H][H][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][S][C][#N],"InChI=1S/C8H6N4O/c1-13-8-6(4-10)2-5(3-9)7(11)12-8/h2H,1H3,(H2,11,12)",[H]c1c(C#N)c(OC([H])([H])[H])nc(N([H])[H])c1C#N
286556,[H]c1c(C#N)c2c(=O)n([H])c(N([H])[H])nc2n1[H],175.04940978,0.0,18.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-36.229137820269,3.7499464158656153e-07,-31.317216176006,0.0,-4.911921644263004,3.749946429601444e-07,-36.095635750265664,9.364965231723068e-06,-36.14334531772033,1.7084576603828785e-05,-7.327333333333333,0.0449925919828291,-6.355666666666667,0.120192900511358,1.724,0.5570700135530543,9.863,0.0069999999999992,5.292333333333333,1.215674435584352,-23.611666666666668,0.6821629815031973,-7.337666666666666,0.1123269038713944,3.454,3.466248260006776,3.892333333333333,0.3695001127649802,2.045666666666667,1.1134281895718887,0.05347674,5.790449032677304e-06,0.0218095233333333,2.6508552079164144e-06,0.01549416,9.06035319399674e-07,4926.373333333334,3.760554391752759,888.752,0.0,1481.254,0.0,7296.38,3.760022207381409,35.528,0.0163707055437397,2.9810000000000003,0.0,4.968,0.0,43.477,0.0163707055437397,28.174,0.0167032930884907,30.869333333333334,0.0005773502691903,41.37,0.0,100.41333333333334,0.0171561456432852,-0.3802577999999999,6.061097260389727e-05,-0.2552237333333333,4.303746429947717e-05,0.1250340666666666,5.096472636375575e-05,-0.3177408,4.5988150647752906e-05,5143.484166666666,0.0065001853309894,111.65461566666666,0.0001041601331272,-618.1070488418667,1.4569583779654542e-06,-614.6879229872126,0.0,-3.4191258546540744,1.4569584237277392e-06,-7.234087558962486,0.0382698044281992,-5.916691960970742,0.1080751878988385,1.668110242051324,0.4785984969926196,9.50175243870462,0.0063057856259078,0.0521397444343872,8.341501851301279e-05,0.0211023776524253,1.286512177438168e-05,0.0150800163501201,3.651885200969727e-06,-57.59478480474891,9.452139047219748e-05,735.8341649159428,0.0084825870220554,-2298.4587840191257,0.0156709842578733,1002.121749915366,0.0072791327361423,-0.2867906849366562,6.0771699489124166e-05,0.0405689857182754,3.211780147703115e-05,0.3273596706549316,5.656852478857553e-05,8.907914942059607,3.402352001693333,[H][C][=C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=Ring1][O][N][Ring1][S][H],"InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)",[H]c1c(C#N)c2c(=O)n([H])c(N([H])[H])nc2n1[H]
286557,[H]c1c(C#N)c2c(Cl)nc(N([H])[H])nc2n1[H],193.015522808,0.0,17.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.196371691348666,9.265700494205312e-07,-31.638651596654984,0.0,-4.557720094693675,9.265700457243268e-07,-36.07678360813667,3.057879034366694e-05,-36.12592559656067,0.0003455873026398,4.260333333333333,0.0282901631902918,-5.700666666666666,0.0248260615751544,0.828,0.1315940728148497,7.166666666666667,0.0132790561913616,-2.232,0.0487749935930287,15.260666666666664,0.0349618840072072,0.3083333333333333,0.0718145760506412,-3.6703333333333337,0.2596542572986881,1.879,0.0226053091109145,1.923333333333333,0.0375544049790878,0.03645165,5.025604441257595e-06,0.0220076766666666,5.020770193240816e-06,0.0137231166666666,1.2450033467163603e-06,5186.2936666666665,61.17502397493015,888.752,0.0,1481.254,0.0,7556.3,61.17472073495735,35.586000000000006,0.0697423830966465,2.9810000000000003,0.0,4.968,0.0,43.535,0.0697423830966508,30.398,0.6651683997304739,31.362,0.0,41.668,0.0,103.428,0.6642958678179439,-0.3869722,0.0001156098179221,-0.2807517333333333,0.0001342198321163,0.1062204666666666,2.0096102441398357e-05,-0.3338619666666666,0.0001248572518251,5840.366678333333,0.0297735971013713,119.61983,0.0004095009157392,-1002.395259127478,1.2117190690801444e-05,-999.1974003300412,0.0,-3.197858797436728,1.2117190625542025e-05,3.9731706268130673,0.024543493790898,-5.476467970583137,0.0239273237200064,0.7988670562172085,0.1223488224436905,6.813712423072196,0.0095347743590393,0.0328601887740185,1.4686467004326354e-06,0.020981975696568,2.7078150850790893e-06,0.0128059594899342,8.299365920187383e-07,-71.99226873957696,0.0001768634449919,821.1264126417504,0.0161348859122945,-3000.096833935692,0.0367671174890246,1248.5765702196325,0.0209635444046015,-0.2964138630898463,0.0001947309790011,0.0075185986199396,0.0001116495497213,0.303932461709786,8.325842352721941e-05,8.270427788569673,2.890407606653332,[H][C][=C][Branch1][Ring1][C][#N][C][=C][Branch1][C][Cl][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Ring1][#Branch2][N][Ring1][#C][H],"InChI=1S/C7H4ClN5/c8-5-4-3(1-9)2-11-6(4)13-7(10)12-5/h2H,(H3,10,11,12,13)",[H]c1c(C#N)c2c(Cl)nc(N([H])[H])nc2n1[H]
286563,[H]c1c(C#N)c2c(N([H])[H])nc(N([H])[H])nc2n1[H],174.065394192,0.0,19.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-35.59362644129667,1.0836046054612448e-05,-30.54891615084499,0.0,-5.044710290451676,1.0836046053945757e-05,-35.448456447895005,2.9908721255299702e-05,-35.497438561692334,0.0004089984235341,2.635333333333333,0.0141891977691951,2.5276666666666667,0.0255408170059874,0.3473333333333333,0.1622847292055951,3.670666666666667,0.0085049005481152,-5.7860000000000005,0.1176902714755985,-14.811333333333332,0.0709248428502544,7.954333333333333,0.1098605176272771,2.986,0.1802997504158007,1.9173333333333336,0.538804540936074,-2.168333333333333,0.0756593241665118,0.0521470333333333,1.581929939451781e-05,0.0226113266666666,6.296485792355525e-06,0.0157756933333333,3.1881081119281723e-06,5376.097000000001,83.63861968612336,888.752,0.0,1481.254,0.0,7746.103999999999,83.63861968612302,37.94533333333333,0.0982768199187031,2.9810000000000003,0.0,4.968,0.0,45.89433333333334,0.0982768199187031,30.898,0.7976546871923968,30.841,0.0,41.353,0.0,103.09166666666664,0.7982320047037288,-0.3620014333333333,0.0001267533563,-0.2539680333333333,0.0002097713596593,0.1080333999999999,8.685338220246221e-05,-0.3079847333333332,0.0001678206284498,5504.073269,0.0208556060324807,116.073897,0.0002400395800693,-598.2635332052256,6.168990354249355e-05,-594.7361529373028,0.0,-3.527380267922998,6.168990364267645e-05,2.227504067119282,0.0112409276402798,2.696491177305727,0.0210451870368361,0.3182241887733322,0.1350942121739918,3.5137796062370428,0.0027443879167006,0.0521606591016112,1.2830993120779872e-05,0.0224113845180685,6.640720702687897e-06,0.0156804066808893,3.0764519635010768e-06,-56.59913313690004,0.0001873604304419,738.3883245250723,0.0122255250239364,-2275.446072251205,0.0195763876687162,995.4036449218032,0.0074173857688569,-0.2753686728209109,0.0001945231824377,0.0332879964146051,0.0001796632960257,0.3086566692355161,2.1830160461637883e-05,8.398980089235323,2.939740060759999,[H][C][=C][Branch1][Ring1][C][#N][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Ring1][N][N][Ring1][P][H],"InChI=1S/C7H6N6/c8-1-3-2-11-6-4(3)5(9)12-7(10)13-6/h2H,(H5,9,10,11,12,13)",[H]c1c(C#N)c2c(N([H])[H])nc(N([H])[H])nc2n1[H]
286751,[H]c1c(C(=O)C([H])([H])Br)sc(Br)c1Br,359.7454720160001,0.0,14.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-33.902939562571,0.0020532349450349,-30.999308454478,0.0,-2.903631108093004,0.0020532349450324,-33.81808054775967,0.0018893633276694,-33.87313423337833,0.0015847084444773,-0.5369999999999999,2.1340105435540844,0.7116666666666668,2.4996692447868645,0.8073333333333333,1.1870810138037478,3.091333333333333,0.2077410246757567,-12.287,14.222352161298776,0.092333333333333,10.329799530161916,6.135666666666666,2.32423091222308,-5.241333333333333,3.104178850087948,4.595666666666666,4.0354274040469775,6.151666666666667,12.432369699028955,0.02201796,0.002975296154318,0.0056388283333333,0.0010274108787906,0.0046119506666666,0.0007089346596001,5843.132333333334,42.42660665588679,888.752,0.0,1481.254,0.0,8213.138666666668,42.42632171580984,33.93566666666667,0.1111950238694758,2.9810000000000003,0.0,4.968,0.0,41.88466666666667,0.1111950238694815,38.00466666666667,0.4159835733936279,34.32533333333333,0.2253449208066022,43.54,0.0,115.87033333333332,0.6415678711822639,-0.4223101,0.001316683154749,-0.3399437666666666,0.0002794751032441,0.0823663333333333,0.001124914940488,-0.3811269666666666,0.000767800314752,8416.075431666666,6.94603814904004,147.36573066666668,0.0639766920786846,-8425.08717102873,0.0012613549420658,-8422.816197927867,0.0,-2.270973100864164,0.0012613549422521,0.691768358228622,1.0692935182537735,0.1211611038338305,2.19845219760922,0.692597598758832,0.8866452960229206,2.2770989649204467,0.6665758717144222,0.0199069225470533,0.0046136025193883,0.0050162495986405,0.0006580465685911,0.0041703642343356,0.0004556529958343,-253.46888464401823,0.0013594942831629,1693.0795892108206,41.564842810260615,-15085.456997036192,83.09717939749817,5220.767315838876,41.53334708656119,-0.3279237318911874,0.0026099399645895,-0.0300102815554855,0.0009207979630775,0.2979134503357019,0.0034908079921535,8.106642062464918,2.241303242866666,[H][C][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Br][S][C][Branch1][C][Br][=C][Ring1][N][Br],"InChI=1S/C6H3Br3OS/c7-2-4(10)5-1-3(8)6(9)11-5/h1H,2H2",[H]c1c(C(=O)C([H])([H])Br)sc(Br)c1Br
286822,[H]c1c(C(=O)C([H])([H])Cl)sc(Br)c1Br,315.79598759600015,0.0,14.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.369293689995665,0.0021895345971751,-31.433494218205,0.0,-2.9357994717906686,0.0021895345971745,-34.28422347158,0.002025932756505,-34.338474459943,0.0019142809258857,-1.5293333333333334,1.0514453544209197,1.0706666666666669,1.0974922930632969,-0.2193333333333333,1.4039032492780026,2.489333333333333,0.53095793932602,-11.844,5.248217697466446,-2.8546666666666667,4.474793216823916,10.976333333333336,3.90568013709947,2.5853333333333333,7.1726480698089,-3.7176666666666662,1.92497904750502,0.868,1.3444787093888844,0.02358786,0.0016680775221493,0.0080187786666666,0.0010525765981316,0.0060992996666666,0.0006251326744654,5746.556333333334,23.30137340015183,888.752,0.0,1481.254,0.0,8116.562666666668,23.30110538865761,33.599,0.1025865488258546,2.9810000000000003,0.0,4.968,0.0,41.548,0.1025865488258524,37.41566666666667,0.1168346409817464,33.614333333333335,0.1721230180229623,43.151,0.0,114.18066666666664,0.2543272170518342,-0.4212367666666667,0.0017339517765305,-0.3349136,0.0004434344483686,0.0863231333333333,0.0020627525404985,-0.3780752333333333,0.0007333587275906,7765.941911666666,6.472764403414564,140.71030233333332,0.0615036537884831,-6311.235320611136,0.000786343346705,-6308.947675920099,0.0,-2.2876446910365,0.000786343345935,0.5607009316354126,1.1063001856735075,1.0126600529542262,1.158444426104137,-0.4762135336243001,1.7692594707167395,2.224483552760664,0.7897150878318894,0.0224994209767926,0.0023496275833773,0.0059068223555289,0.0004644408570202,0.0047704004761782,0.0002941253800626,-205.66198788795876,0.003035854489991,1441.8698492962303,22.482640083377127,-11636.413169357147,45.09066417185704,4088.977631116059,22.611636979654985,-0.3275799502141444,0.0026675966321945,-0.0280014155385965,0.0003034507849295,0.2995785346755478,0.0024661524154303,8.151951338470202,2.348973310386666,[H][C][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][S][C][Branch1][C][Br][=C][Ring1][N][Br],"InChI=1S/C6H3Br2ClOS/c7-3-1-5(4(10)2-9)11-6(3)8/h1H,2H2",[H]c1c(C(=O)C([H])([H])Cl)sc(Br)c1Br
286825,[H]c1c(C(=O)C([H])([H])Cl)sc(C([H])([H])[H])c1[H],173.99061352400005,0.0,17.0,0.0,10.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.396682667107,0.0003594595244842,-26.704042902845988,0.0,-3.692639764261009,0.0003594595244856,-30.265477651014,0.0003773325608915,-30.31496868300467,0.0006753402822088,3.7083333333333335,0.3735911312294945,0.0813333333333333,2.094005093912938,0.1109999999999999,1.6530580752048611,4.313666666666666,0.057274194305406,3.5076666666666667,1.8370776612144992,0.4066666666666667,7.393610913033856,0.3343333333333333,3.102869693257088,2.0323333333333338,4.950079831006096,2.689,1.4099067345040943,-3.842333333333333,4.931440796900367,0.0612250966666666,0.0054530807897951,0.02184572,0.0017797472004472,0.0172104466666666,0.0008062980343727,4957.406,30.246752867043067,888.752,0.0,1481.254,0.0,7327.412,30.246752867043256,31.01333333333333,0.0070237691685694,2.9810000000000003,0.0,4.968,0.0,38.96233333333333,0.0070237691685681,32.166666666666664,0.6773627782313797,30.63433333333333,0.0438786204584087,41.361,0.0,104.16266666666668,0.6337865045370834,-0.4039440333333333,8.963884946457225e-05,-0.3005640666666667,0.0004396420399976,0.1033799333333333,0.0003969388156042,-0.3522540666666666,0.0002475129558899,5202.980064666666,2.698193636329597,113.77016199999998,0.0281129785686215,-1203.923511107798,0.0013471451214484,-1201.041403318507,0.0,-2.8821077892910125,0.0013471451216409,2.9851930336595918,0.3145889345060635,0.1246285250785387,1.922197596574392,0.0134713858933829,1.5818206718845176,3.622668465616524,0.0318278478535815,0.0589043860745337,0.0027814418768734,0.0193793927629967,0.0011350659241004,0.0155963646641071,0.0005069177795253,-73.2883935187857,0.0013118418295273,673.4385526736733,4.97791815314556,-2991.5249077880003,9.94696612326865,1187.4593103890302,4.971440170511158,-0.3198211801221403,0.0001080084401038,-0.007215479599957,0.0003127787195315,0.3126057005221831,0.0002910051998661,8.506438759189335,2.813112717906667,[H][C][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][S][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][#C][H],"InChI=1S/C7H7ClOS/c1-5-2-3-7(10-5)6(9)4-8/h2-3H,4H2,1H3",[H]c1c(C(=O)C([H])([H])Cl)sc(C([H])([H])[H])c1[H]
286826,[H]c1c(C(=O)C([H])([H])Cl)sc(Cl)c1Cl,227.897018756,0.0,14.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-35.314632291301,0.0003736428686247,-32.301865745658986,0.0,-3.0127665456420067,0.0003736428686242,-35.228821825231,0.0003944528612341,-35.280409145109665,0.0003882710114522,0.8326666666666668,0.334223478130028,-0.4996666666666667,1.265614606953212,0.5016666666666667,1.8874639952415868,2.170333333333333,0.0333066559914582,0.4189999999999999,1.8072362878162889,3.513333333333333,3.941151777505318,-0.6943333333333332,5.284631144491859,-0.3673333333333331,5.38564521049552,-0.0539999999999999,4.7563570093087,0.2753333333333332,4.728406214924151,0.0354101733333333,0.001580649101614,0.0126427633333333,0.0001389851482473,0.0097791033333333,9.066690088634022e-05,5390.009666666666,5.301703531256179,888.752,0.0,1481.254,0.0,7760.015666666666,5.3017035312561225,32.74466666666667,0.0015275252316514,2.9810000000000003,0.0,4.968,0.0,40.693666666666665,0.0015275252316557,34.120666666666665,0.0299555225848854,32.278666666666666,0.0421584313433686,42.175,0.0,108.57466666666666,0.0155670592384458,-0.4145125999999999,0.0002851820646534,-0.3247852333333333,0.0002276458946111,0.0897273333333333,5.837031208870434e-05,-0.3696488999999999,0.0002563815125939,6550.662407333333,2.859747861017348,127.45431166666668,0.0274141957630252,-2083.537386140034,0.0016277477482224,-2081.2106319045547,0.0,-2.326754235479257,0.0016277477482225,0.0253541920027425,0.4387304012315113,-0.6317025526914973,1.1377104090376835,0.444208181206547,1.6852423930751352,1.865714292596796,0.0330804834451255,0.0337311400508771,0.0003709202974654,0.0114303136699355,9.545451084462444e-05,0.0090695037697746,8.378951146218694e-05,-110.0449489598351,0.0009241973649977,959.24265534882,3.538308084387317,-4778.334725597468,7.065750779264662,1845.6068312485904,3.5297496572271463,-0.3271142536185803,0.000105208449222,-0.02769663896867,0.0003081463902488,0.2994176146499102,0.0004053162907967,8.147572479284566,2.4416063582666667,[H][C][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][S][C][Branch1][C][Cl][=C][Ring1][N][Cl],"InChI=1S/C6H3Cl3OS/c7-2-4(10)5-1-3(8)6(9)11-5/h1H,2H2",[H]c1c(C(=O)C([H])([H])Cl)sc(Cl)c1Cl
287818,[H]c1c(C(=O)N([H])N([H])[H])oc([N+](=O)[O-])c1[H],171.02800564000003,0.0,17.0,0.0,12.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.14667216396666,2.4716581277703115e-06,-33.821795961845986,0.0,-4.324876202120675,2.4716581288770104e-06,-38.022893474559,7.20887994098473e-06,-38.072599180592334,5.0575238803232095e-05,-1.1530000000000002,0.0321403173599763,1.1083333333333334,0.0777838886488284,-0.1213333333333333,0.3821430796617064,1.636,0.0045825756949558,-3.681666666666666,1.0252596419119078,17.168333333333333,1.026818549371472,-8.395999999999999,3.346206658292341,-2.2976666666666667,5.98742802322778,3.317,6.715546962087303,12.077666666666667,2.639500015785819,0.0647141633333333,4.30425758213321e-06,0.0209082633333333,8.043334714739297e-06,0.0158433966666666,4.556581320828837e-06,5226.718333333333,11.956456010596415,888.752,0.0,1481.254,0.0,7596.724666666668,11.9569240749174,33.379,0.0138564064605505,2.9810000000000003,0.0,4.968,0.0,41.328,0.0138564064605556,32.61433333333333,0.1214674167558261,30.69933333333333,0.0005773502691885,41.3,0.0,104.61466666666666,0.1215414881155118,-0.4152978999999999,7.699980519447259e-05,-0.3470011333333333,7.744522795721397e-05,0.0682968333333333,8.443129356663006e-05,-0.3811495333333333,6.46545693151453e-05,3976.1343226666654,0.0593056171903808,95.80698966666668,0.0009887498841156,-657.8396014530181,1.2512723892695412e-05,-654.9769290292721,0.0,-2.862672423745986,1.2512723847704832e-05,-0.27702221132244,0.0305548206131587,0.9777958290436676,0.0448708968459096,-0.1718595098516439,0.2624209741777065,1.053676738723065,0.001509147821199,0.0645172243411529,1.638629874345981e-05,0.0204719603160612,4.70790025413696e-05,0.0156058659993187,2.666865767287678e-05,-58.52660519802556,0.0004144281853317,704.0392817004391,0.0444476922300157,-2293.7097339575744,0.0878320048253762,990.3654509427006,0.0433366180639554,-0.3561974666480407,0.0001166878123751,-0.047313832142782,7.45660914912006e-05,0.3088836345052586,0.0001115317810748,8.405156131976394,1.8584524505666669,[H][C][=C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][H][N][Branch1][C][H][H][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][H],"InChI=1S/C5H5N3O4/c6-7-5(9)3-1-2-4(12-3)8(10)11/h1-2H,6H2,(H,7,9)",[H]c1c(C(=O)N([H])N([H])[H])oc([N+](=O)[O-])c1[H]
290038,[H]c1c(C(=S)N([H])[H])oc(C(=S)N([H])[H])c1[H],185.992154812,0.0,17.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.295154426643336,3.1769491876759846e-06,-28.392843825544,0.0,-3.902310601099338,3.176949188978313e-06,-32.169079122016335,6.370580555860871e-06,-32.219449156163336,2.5447870129137764e-05,1.202,4.710445944918591,-1.2243333333333333,0.7062721382960916,0.18,0.847439083356438,4.311,0.0098488578017961,-1.5956666666666666,8.805918483232361,-8.907666666666666,28.644961761771185,-1.5856666666666666,9.039571357831814,-1.9190000000000005,11.237734157738384,0.9523333333333333,0.7007312846828899,3.1813333333333333,0.4894980422160371,0.0684771666666666,1.1345132583335844e-05,0.0145157233333333,5.16110776222856e-06,0.0119772933333333,3.230392133059959e-06,5427.707666666667,4.096302763875083,888.752,0.0,1481.254,0.0,7797.714333333333,4.096152991934065,35.306333333333335,0.0070945988845997,2.9810000000000003,0.0,4.968,0.0,43.25533333333334,0.0070945988845991,33.175999999999995,0.0398873413503553,31.284333333333333,0.0005773502691898,41.553,0.0,106.01233333333332,0.0402781992315103,-0.3541303333333332,6.40806783156109e-06,-0.3126387,1.9037069102203435e-05,0.0414916,1.9400773180466636e-05,-0.3333519333333333,1.0305500149583242e-05,5928.035362333333,0.0103560824801848,124.45120833333333,0.0002499926665601,-1212.6584701777765,8.543600252767153e-06,-1209.768923376388,0.0,-2.889546801388633,8.543600256886386e-06,0.9608569924692816,3.993476929464678,-1.429840526486594,0.5971458154800184,0.2085007954162075,0.8674895199891518,3.792418390051262,0.0082048692290086,0.0636756830194811,0.0007309968521591,0.0144190393552417,6.747678169813639e-06,0.0117688434123324,2.158374629633285e-05,-77.09027720321599,0.0001035574185093,740.3859822796967,0.0456951066942451,-3136.3191941235527,0.0916567348051176,1260.373213351644,0.0460563763230646,-0.2936933888476876,2.011030844351629e-05,-0.0300983516352803,3.171629471395635e-05,0.2635950372124072,5.078361608767704e-05,7.172789995601699,1.12904452424,[H][C][=C][Branch1][#Branch2][C][=Branch1][C][=S][N][Branch1][C][H][H][O][C][Branch1][#Branch2][C][=Branch1][C][=S][N][Branch1][C][H][H][=C][Ring1][#C][H],"InChI=1S/C6H6N2OS2/c7-5(10)3-1-2-4(9-3)6(8)11/h1-2H,(H2,7,10)(H2,8,11)",[H]c1c(C(=S)N([H])[H])oc(C(=S)N([H])[H])c1[H]
290261,[H]c1c(C(F)(F)F)c(=O)n([H])c(=O)n1[H],180.01466199599997,0.0,15.0,0.0,12.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.45734619230633,1.1065410056720538e-06,-36.751812264657005,0.0,-3.705533927649327,1.1065410057839145e-06,-40.359379401676,8.482709925906125e-06,-40.406645426844335,3.4969786040559305e-06,2.9643333333333337,0.0160727512683216,-3.888333333333333,0.1677299416721218,-1.286333333333333,0.4784917275495297,5.073,0.0019999999999995,-16.230333333333334,0.0594754851458419,1.284333333333333,0.263295144910295,8.666666666666666,0.0237977589981343,2.9836666666666667,0.2676589870214214,0.0323333333333333,0.1193035344544884,7.563333333333333,0.0735277725307474,0.0656269533333333,1.1547304158690064e-05,0.0214073433333333,2.8509004425513628e-06,0.01762805,1.899341991321801e-06,4618.3663333333325,3.2055439995940165,888.752,0.0,1481.254,0.0,6988.372666666666,3.205099270433465,31.58033333333333,0.003511884584285,2.9810000000000003,0.0,4.968,0.0,39.52933333333333,0.0035118845842866,27.47066666666667,0.0145716619962626,30.55633333333333,0.0005773502691885,41.453,0.0,99.48,0.0141774468787603,-0.4476208333333333,3.695352937582232e-05,-0.3130227,9.608329719564364e-06,0.1345981666666666,3.329509473384344e-05,-0.3803217666666666,2.124907841131488e-05,3161.5549013333334,0.0066709902062901,83.33170866666666,0.0001602789235539,-751.0859908525325,3.020854311557603e-06,-748.3395819373369,0.0,-2.746408915195692,3.020854348849265e-06,2.0015117279912507,0.0155670872645719,-3.708793372262873,0.1516875568235173,-1.1330465750964598,0.4584946487023512,4.381852968261739,0.0019141424692821,0.0642964049851311,9.735040096750148e-06,0.0205530184116171,2.4619330432735584e-06,0.0169535341783808,1.60117421788669e-06,-63.5373641523534,0.0004188904186913,746.7693699700911,0.0461165823733105,-2515.7283230149974,0.0912092011246764,1081.4174020592825,0.0455072338016794,-0.3569848360081324,7.952882873053229e-06,0.0026037001092399,1.623889530200714e-05,0.3595885361173723,9.799956817805204e-06,9.784907491704264,3.662604552433333,[H][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)",[H]c1c(C(F)(F)F)c(=O)n([H])c(=O)n1[H]
290409,[H]c1c(C(F)(F)F)c([H])c2c(c([H])nn2[H])c1[H],186.04048282,0.0,18.0,0.0,13.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-39.726555714515,9.02171899791592e-05,-35.38345300587199,0.0,-4.343102708643007,9.02171899804387e-05,-39.597522432795664,8.799545763733836e-05,-39.64473282262801,6.664166510754024e-05,2.733333333333333,0.036226141573915,-0.0516666666666666,0.1154743838837572,0.2126666666666666,0.0595343038368076,2.744666666666667,0.0295691280448602,-15.961999999999998,0.2056477570993651,4.419666666666667,0.2942045773493905,13.594,0.1740718242565412,-2.299,0.4396555469910508,-0.695,1.3557193662406686,2.368,0.1492514656544452,0.0709518466666666,0.0002660528714998,0.01572981,3.8180750385501705e-05,0.0138000733333333,1.880920342102021e-05,4590.312666666668,7.332334166780248,888.752,0.0,1481.254,0.0,6960.319,7.332855378363859,33.44133333333334,0.0117189305541627,2.9810000000000003,0.0,4.968,0.0,41.39033333333334,0.0117189305541635,26.78333333333333,0.2842926895530971,31.028,0.0,41.551,0.0,99.36266666666668,0.2841589930537763,-0.4103266,0.0001349984814729,-0.2839753999999999,0.0002232622449049,0.1263512333333332,0.0003581180019677,-0.347151,4.442735643722844e-05,4614.807707666667,0.038382131393571,105.02979633333332,0.0010165147973987,-716.1431673378192,0.000323930490521,-712.7855070448708,0.0,-3.3576602929485566,0.0003239304905815,1.4992584243795055,0.0242394659585995,0.1266751185898229,0.0874241437698002,0.0708323774080687,0.0556121883819707,1.508574119832554,0.0298142118047886,0.0697175328321559,0.0003005587183089,0.0149252833354185,3.46301179854805e-05,0.0131337887465673,1.569272513657316e-05,-63.09116560447333,0.0002448198180147,786.3453070448635,0.0831842030802861,-2542.39973997653,0.1678951336699592,1103.0119795211558,0.0852564499676918,-0.3192463555459846,0.0004529758335696,0.0100329151130419,0.0010688689817033,0.3292792706590265,0.0015216651369061,8.960149945611036,3.438193950726665,[H][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][=C][Ring1][S][H],"InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5-4-12-13-7(5)3-6/h1-4H,(H,12,13)",[H]c1c(C(F)(F)F)c([H])c2c(c([H])nn2[H])c1[H]
290478,[H]c1c(C(F)(F)F)c([H])c2nc([H])n([H])c(=O)c2c1[H],214.03539744,0.0,20.0,0.0,15.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-45.966125011585326,6.740776533778769e-05,-40.94435632761301,0.0,-5.021768683972326,6.740776533778769e-05,-45.82585937065833,7.34736426579778e-05,-45.87714550443567,7.700882341503538e-05,-4.405333333333334,0.0780085465403206,-0.5676666666666667,0.0860716755578356,0.4743333333333333,0.1999433253032802,4.471666666666667,0.0643920284921457,4.960333333333334,0.2539022121473807,13.492,0.7134346501257137,-6.940666666666666,0.2791851237679636,3.786,0.7478656296421171,-5.043,0.4521891197275757,1.9803333333333333,0.5211691983735544,0.0504464766666666,5.768533117988792e-05,0.0113121866666666,1.9345377570193683e-05,0.0097070613333333,1.2166618319538704e-05,5692.959333333333,8.079431683808792,888.752,0.0,1481.254,0.0,8062.965333333334,8.07943168380881,39.734,0.0096436507609929,2.9810000000000003,0.0,4.968,0.0,47.683,0.0096436507609929,33.928,0.2600692215545679,32.044333333333334,0.0020816659994652,41.969,0.0,107.94066666666669,0.2589060318596942,-0.4153141333333333,0.0001208141272092,-0.3000888666666667,0.0001749684924017,0.1152252666666666,0.00029577324648,-0.3577014999999999,2.710276738632542e-05,5911.7671943333335,0.1025505633936354,118.35046366666668,0.0013588117357976,-829.3971819882503,0.0002097933494331,-825.5602860003372,0.0,-3.83689598791284,0.0002097933495445,-3.33706885751914,0.0641434052645443,-0.6206130166652254,0.0693009644851134,0.304359598778828,0.1728238049190883,3.411387547183612,0.0563323576277599,0.0503981504010268,6.060442214702627e-05,0.0108919916416484,1.833633129445336e-05,0.0093989786332968,1.189727012306083e-05,-72.91093545335188,0.0004930417462066,977.0562741178924,0.1435191326313516,-3076.841305181557,0.2897121378125421,1343.3098932861856,0.1468169727606404,-0.3277306089283513,0.0001888470625105,-0.0052925043078851,0.0003018970380644,0.3224381046204662,0.0001248098164793,8.773992240069356,3.135440821373332,[H][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][N][=C][Branch1][C][H][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][=Branch2][=C][Ring2][Ring1][C][H],"InChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-4-14-8(6)15/h1-4H,(H,13,14,15)",[H]c1c(C(F)(F)F)c([H])c2nc([H])n([H])c(=O)c2c1[H]
290490,[H]c1c(C(F)(F)F)c([H])c2sc(N([H])[H])nc2c1[H],218.01255382,0.0,19.0,0.0,14.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-42.999911683595,6.7249429703079215e-06,-38.529909876274,0.0,-4.470001807321002,6.724942977291724e-06,-42.868572692811,1.8903373887058844e-05,-42.92024779008733,0.0001478630073213,6.637666666666667,0.0119303534454488,-0.0873333333333333,0.1177384106115473,-0.4566666666666667,0.0704934985181848,6.655666666666666,0.0063508529610855,3.968,0.2254151725150726,-6.127666666666666,0.5708084909436207,-1.04,0.2587836934584557,-4.875333333333334,0.8519309439933104,0.8866666666666667,0.2770132367475124,-2.928333333333333,0.2661603526698394,0.0585058666666666,0.0001965672875463,0.0104999733333333,2.372401806889645e-05,0.009334874,1.3695019642190998e-05,5913.261666666666,35.436341195633375,888.752,0.0,1481.254,0.0,8283.267666666667,35.43634119563324,40.757333333333335,0.0717030915186612,2.9810000000000003,0.0,4.968,0.0,48.70633333333333,0.0717030915186612,34.725,0.2723453689710903,32.01,0.0,42.025,0.0,108.75933333333334,0.2720300228528653,-0.3987199333333333,0.0001887116936846,-0.2705600333333333,0.000236544548306,0.1281599666666666,4.8386396159808e-05,-0.33464,0.0002125702707341,6319.866426333333,0.056128552576602,124.52750533333334,0.0010033889242629,-1114.2386921734103,5.367065791727618e-05,-1110.757435595173,0.0,-3.4812565782369043,5.3670657933645966e-05,5.254454227222926,0.0202326819190135,-0.9010583579803711,0.0936665511808493,-0.6100491591413987,0.1292198162853864,5.36755138762755,0.0013219188106076,0.0534323812840813,0.0004044261865123,0.0102159177781151,2.2306852773478897e-05,0.0090059652209655,1.4159713920376109e-05,-81.89626187115232,0.0003346729430476,985.6787680952636,0.1416222792703798,-3490.7216996867373,0.2912129210867981,1472.7103790588917,0.1498986062739815,-0.3012582165477158,9.323475041402402e-05,0.0297822267740664,0.0001006474017604,0.3310404433217823,0.0001830873915043,9.008073919406348,3.487412116953333,[H][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][Branch2][=C][Ring1][P][H],"InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)",[H]c1c(C(F)(F)F)c([H])c2sc(N([H])[H])nc2c1[H]
290497,[H]c1c(C(F)(F)F)c2c(=O)n([H])c(=O)n([H])c2oc1=O,248.004491236,0.0,20.0,0.0,17.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-55.03022357191633,4.324994521430261e-06,-49.666915279504,0.0,-5.363308292412327,4.3249945210271474e-06,-54.903318911894,1.0418056211992612e-05,-54.958385149291,6.1443042347704905e-06,2.3103333333333333,0.0141891977691952,2.024,0.0081853527718722,-0.5686666666666667,0.0676781599434657,3.123333333333333,0.0020816659994659,-4.591666666666666,0.1066505196111735,1.6466666666666665,0.1086293391921969,-10.326666666666666,0.3300035353345981,1.1746666666666667,0.714346087924707,5.008333333333334,0.8082111935214298,14.918333333333331,0.2645001575298837,0.0217526133333333,8.504312631443062e-07,0.0144007199999999,2.106489971515269e-06,0.0090823136666666,1.062123031109608e-06,6843.281666666667,1.8181862757520928,888.752,0.0,1481.254,0.0,9213.288,1.8181196330288392,46.005,0.0010000000000003,2.9810000000000003,0.0,4.968,0.0,53.954,0.0009999999999967,40.783,0.0160934769394267,32.70666666666667,0.0005773502691893,42.407,0.0,115.89666666666666,0.0155670592384488,-0.4510002,2.6157408128469318e-05,-0.3407486999999999,7.696102909862078e-06,0.1102514999999999,2.94266885666166e-05,-0.3958744333333333,1.2516122935377403e-05,6339.383440666667,0.0096584688919174,119.29637466666668,0.0002103481241464,-1015.57788403289,1.1466224442070237e-05,-1011.6872393522316,0.0,-3.890644680658132,1.1466224363893709e-05,1.4212317892227233,0.0090994982043194,1.2754036103920594,0.0054900365079316,-0.3636017999915046,0.0375329480460883,1.9441640182080533,0.0013132395859811,0.0216951925633481,8.374976350501095e-07,0.0142084098810993,2.1365339908035256e-06,0.0089955867164059,1.0880344801568844e-06,-86.91738590720581,0.0004453317970928,1276.5598158974242,0.0625703450065459,-3930.3207650885815,0.1248422966987689,1725.112055028191,0.0627317290590341,-0.3402114980597001,3.6271801109469545e-05,-0.034249229174629,1.221026300697968e-05,0.3059622688850709,4.116287945461681e-05,8.32566168353922,3.000097667099998,[H][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Branch1][C][H][C][=Ring1][#Branch2][O][C][Ring2][Ring1][C][=O],"InChI=1S/C8H3F3N2O4/c9-8(10,11)2-1-3(14)17-6-4(2)5(15)12-7(16)13-6/h1H,(H2,12,13,15,16)",[H]c1c(C(F)(F)F)c2c(=O)n([H])c(=O)n([H])c2oc1=O
291090,[H]c1c(C(F)(F)F)nn2c(=O)n([H])c(=S)n([H])c12,235.997966376,0.0,18.0,0.0,15.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-47.62638227437901,3.060472568142119e-05,-43.135606878606005,0.0,-4.490775395772992,3.060472568656651e-05,-47.511844710632666,2.7479407210262064e-05,-47.565251047025335,9.963555689845218e-05,2.273,0.027712812921102,3.3623333333333334,0.1653672680228265,1.8676666666666664,0.2950683536628984,4.477,0.0248797106092487,-16.282,0.1369196844869284,-9.022333333333334,0.3678944595034477,5.2523333333333335,0.9425827991923758,-6.144333333333333,0.5150847826652738,-5.173333333333333,0.7833711338397232,11.029666666666666,1.0759676265266225,0.0456067333333333,3.992808076195991e-05,0.008968904,2.4846375993292968e-06,0.0077996763333333,7.826751135263966e-07,6130.501666666666,8.561695704317783,888.752,0.0,1481.254,0.0,8500.507666666666,8.561695704317755,40.48166666666666,0.0077674534651581,2.9810000000000003,0.0,4.968,0.0,48.43066666666667,0.0077674534651581,37.54966666666667,0.261056188077074,32.592333333333336,0.0005773502691913,42.261,0.0,112.403,0.2615740812848258,-0.3958757999999999,5.620498198520179e-06,-0.3130638666666667,4.199456314014961e-05,0.082812,4.430699719006021e-05,-0.3544697999999999,2.0151674868333404e-05,6169.702675666666,0.0404139645829495,120.659966,3.912799509820184e-05,-1221.427325684793,3.332218113245714e-05,-1218.1777638446283,0.0,-3.249561840164764,3.332218122447936e-05,1.3437875060656168,0.025401049010624,3.1641200650756223,0.16346022091002,1.7222284748527326,0.2846506632569729,3.854259277372012,0.0256113703218162,0.0453520287287209,3.629261768597817e-05,0.0089653106337447,2.455784195532393e-06,0.0077894866679722,8.207498503162853e-07,-89.68113948916992,0.0003320097865309,1112.8518718771363,0.0327691865371464,-3890.1037679340575,0.0652632999661778,1645.5153358001207,0.0327454218193317,-0.3273834278429101,0.0001025940186644,-0.000591925527337,7.896172578314245e-05,0.326791502315573,2.4123118790382725e-05,8.892454286109984,2.2534304568,[H][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=S][N][Branch1][C][H][C][=Ring1][P][Ring1][#Branch2],"InChI=1S/C6H3F3N4OS/c7-6(8,9)2-1-3-10-4(15)11-5(14)13(3)12-2/h1H,(H2,10,11,14,15)",[H]c1c(C(F)(F)F)nn2c(=O)n([H])c(=S)n([H])c12
291511,[H]c1c(C([H])([H])C([H])([H])[H])c(Cl)oc(=O)c1[H],158.013457144,0.0,17.0,0.0,10.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-31.23628323866233,4.945912006027879e-06,-27.325192982819985,0.0,-3.911090255842341,4.945912005775324e-06,-31.10187370419133,1.0208253747622128e-05,-31.14785753830533,6.242414169236118e-06,-4.765666666666667,0.243816187594945,-1.6783333333333337,0.2299267999458377,0.942,2.044703646008389,5.4110000000000005,0.0062449979983977,-15.620666666666668,1.3543457214955614,-3.1003333333333334,1.524343902580167,8.174000000000001,0.2485739326639052,3.217333333333334,5.959382546315795,0.513,0.4065009225081783,7.446333333333333,1.274569077505544,0.0568196966666666,0.0004084935452774,0.0311182133333333,7.10966956569239e-05,0.0212886199999999,4.2397571864434354e-05,4279.558333333333,3.1981639003238573,888.752,0.0,1481.254,0.0,6649.564333333333,3.1981639003238573,29.05033333333333,0.0020816659994678,2.9810000000000003,0.0,4.968,0.0,37.0,0.0017320508075668,25.567,0.0131148770486037,30.14033333333333,0.0070945988845992,41.074,0.0,96.78133333333334,0.0115902257671464,-0.4081486,4.304381488668884e-05,-0.2975747333333333,3.1505290560992846e-05,0.1105738333333333,7.147785204750306e-05,-0.3528617,1.2001666550949468e-05,4121.180946333334,0.0294085702527732,98.970244,0.0003290182365807,-881.0046115872652,1.2464573565350144e-05,-878.0461542197094,0.0,-2.9584573675559795,1.2464573564020582e-05,-4.330536209889769,0.2256315782564364,-1.5556649837940288,0.2012578059717806,0.8678709707354536,1.8740057622294672,4.9324449054482296,0.006995408418298,0.0435941211469567,0.0002229684925412,0.0276016862168899,3.667185187787031e-05,0.0177368610513842,6.527078121043748e-05,-60.564410953513,0.0001210108580243,595.9005815576676,0.2474029419584343,-2389.021153959046,0.4932450732467497,972.6895838847604,0.2458008510312949,-0.3130081045324122,5.693636530165425e-05,-0.0044017322449452,8.930266808945757e-05,0.3086063722874669,0.0001458380585004,8.397611438863178,3.008868808366666,[H][C][C][Branch1][S][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][Cl][O][C][=Branch1][C][=O][C][=Ring1][#C][H],"InChI=1S/C7H7ClO2/c1-2-5-3-4-6(9)10-7(5)8/h3-4H,2H2,1H3",[H]c1c(C([H])([H])C([H])([H])[H])c(Cl)oc(=O)c1[H]
292466,[H]c1c(C([H])([H])[H])c(Cl)c([H])c2c1oc(=O)n2[H],183.008706112,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.85016714073,2.813584203107427e-06,-31.330830751528,0.0,-4.519336389202007,2.813584203107427e-06,-35.71443430191267,7.592359213099003e-06,-35.761342859043005,3.810976951832126e-05,-3.0856666666666666,0.0137961347243834,1.9916666666666665,0.0535194668633135,0.3176666666666667,0.2089242286890951,3.69,0.001,-14.334333333333332,0.2470026990405837,19.064666666666668,0.418009967983221,6.288666666666667,0.3057455368984692,3.284666666666667,1.8285210781758396,0.3546666666666666,0.5018190244832627,8.045333333333334,0.1103464241982194,0.0740870933333333,8.407480795893727e-06,0.01581169,3.9661064030132964e-07,0.0130620799999999,2.6457513110980528e-08,4583.735333333333,7.315723500333617,888.752,0.0,1481.254,0.0,6953.741666666666,7.316072808094352,32.928333333333335,0.0064291005073301,2.9810000000000003,0.0,4.968,0.0,40.87733333333333,0.0064291005073298,26.18233333333333,0.0955737062864759,31.035,0.0,41.51,0.0,98.72733333333332,0.0955737062864809,-0.3995588333333333,4.994330118573217e-06,-0.2619294999999999,8.961584681302346e-06,0.1376292999999999,5.632051136126379e-06,-0.3307442,6.668583057899061e-06,5325.447770666667,0.0082571908259002,113.756305,0.0001015332457792,-973.20775095811,8.135083334064881e-06,-969.8641776266078,0.0,-3.3435733315021707,8.13508333440359e-06,-2.3048146944975163,0.013074207060815,1.958964562970447,0.0465679070099791,0.3388104400213314,0.1897470821873712,3.047961046194114,0.0013509984442225,0.0678395205899329,8.957841950312723e-06,0.015817577950356,4.266183553166741e-07,0.0128572739362635,1.0650857392146715e-07,-69.00233800665261,0.0001360928381999,753.337544642075,0.0019303078832998,-2827.2817894896107,0.0038991320124039,1169.748288112629,0.0019169671622372,-0.3031460183499555,6.629127494803692e-06,0.0359216258059494,2.221668528845906e-05,0.339067644155905,2.047697962145469e-05,9.226505292183994,3.74508593402,[H][C][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][=C][Ring1][N][O][C][=Branch1][C][=O][N][Ring1][=Branch1][H],"InChI=1S/C8H6ClNO2/c1-4-2-7-6(3-5(4)9)10-8(11)12-7/h2-3H,1H3,(H,10,11)",[H]c1c(C([H])([H])[H])c(Cl)c([H])c2c1oc(=O)n2[H]
293733,[H]c1c(C([H])([H])[H])nc(N([H])[H])nc1C(F)(F)F,177.051381852,0.0,18.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.89979655849834,3.061939518301255e-05,-34.796167188357,0.0,-4.103629370141339,3.061939518397181e-05,-38.76711097452067,3.985253097237442e-05,-38.81782960616733,9.91661402324083e-05,3.394,0.0860174400921115,3.1326666666666667,0.0757385854986303,-1.2606666666666666,0.1035824953036629,4.789666666666666,0.0086216781042515,-6.553,0.3446781107062067,-10.677,0.1698911416172129,8.005666666666666,0.2084450367203143,1.8796666666666664,0.2924044003316868,4.227,0.2446691643832545,-1.4526666666666668,0.2518657049566958,0.0493906466666666,5.116576231557251e-05,0.02277674,2.1662827608600917e-05,0.0170207733333333,3.699193605818998e-06,5606.876,6.741993992877153,888.752,0.0,1481.254,0.0,7976.882,6.741993992877386,36.22,0.0111355287256577,2.9810000000000003,0.0,4.968,0.0,44.169,0.0111355287256577,34.531,0.1247357206256499,30.812,0.0,41.403,0.0,106.746,0.1247357206256492,-0.3841971,0.0001946827419161,-0.2802270333333332,9.681716445621124e-05,0.1039700333333333,0.0002508786625708,-0.3322121,8.895206574330237e-05,3939.095337,0.3544997952511287,94.487182,0.005228729004262,-695.3395678412048,0.0007283875650238,-692.2142174385423,0.0,-3.125350402662472,0.0007283875649581,2.382560535091304,0.0861057473592217,2.1057178632531057,0.0676300147352101,-0.8760850889398993,0.0703291777818227,3.299886313393921,0.0176337452909378,0.0482815143339167,7.945978326474156e-05,0.0192563283675104,3.610248155228704e-05,0.0148713026253422,1.219894833167594e-05,-60.63962156449167,0.0007885793575548,732.6851128455605,0.0379572762680055,-2409.0102259320647,0.0814901168432971,1041.6336785738138,0.0450659879090869,-0.3166854179422987,0.0004497485542018,0.0202593788362426,0.0010218195745894,0.3369447967785414,0.0005876486067728,9.168739643059602,2.829170165046667,[H][C][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)",[H]c1c(C([H])([H])[H])nc(N([H])[H])nc1C(F)(F)F
295246,[H]c1c(Cl)c(Cl)c([H])c(OC([H])([H])C#CI)c1Cl,359.8372457880002,0.0,18.0,0.0,14.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-42.771165277182,0.0031382749294648,-38.70841101667799,0.0,-4.062754260504009,0.0031382749294632,-42.656129374402,0.002402115824329,-42.71487674345,0.0034943741162378,1.5326666666666666,0.4994890722862047,-0.1039999999999999,0.7015133640922316,0.5303333333333333,2.171985573923854,2.485333333333333,0.3991870906396316,0.3553333333333333,0.5840721987334556,-2.4136666666666664,1.3290031351856673,-1.4820000000000002,4.359110803822266,0.2913333333333335,4.240888153834446,-1.1096666666666668,4.892667609120134,1.1270000000000002,4.921021337080342,0.0131714233333333,0.0008793757384834,0.0051372559999999,0.0006752878069245,0.0040869726666666,0.0004069078856354,7180.954333333332,301.2149350950801,888.752,0.0,1481.254,0.0,9550.960666666666,301.21522275664245,43.22733333333334,1.0932137637869952,2.9810000000000003,0.0,4.968,0.0,51.17633333333333,1.0932137637869952,45.083666666666666,2.1451257150417398,35.032999999999994,0.1554445238662351,43.528,0.0,123.64433333333334,2.298759738061673,-0.4018585666666667,0.0057144899022864,-0.2693253333333332,0.0029210807406392,0.1325332666666666,0.0027936692616223,-0.3355919333333333,0.0043177672243108,11296.163097333332,4.129873965340335,170.02823766666666,0.0396109588035163,-2097.979367227672,0.0013393236953599,-2094.891923519323,0.0,-3.087443708348777,0.0013393236951701,2.0596991038283368,0.3630186041092828,-0.5512310351424803,0.8818685743734169,-0.1256520140282414,0.3446819345635398,2.257295444549513,0.4777164022750656,0.0115688663155748,0.0008898921831336,0.004397130879243,0.0005470548945481,0.0035407542944159,0.0002867099102518,-118.20666916524124,0.0028888283216284,1306.0274299668115,14.944407543632243,-5592.527385887,29.87019807733049,2306.7385807476403,14.924734317323864,-0.3118143497458053,0.0072205250824803,0.0251011694784989,0.0019947849922502,0.3369155192243044,0.009206304197395,9.16794295982024,3.6064157325733337,[H][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][N][O][C][Branch1][C][H][Branch1][C][H][C][#C][I][=C][Ring1][S][Cl],"InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2",[H]c1c(Cl)c(Cl)c([H])c(OC([H])([H])C#CI)c1Cl
295269,[H]c1c(Cl)c(Cl)c([H])c2c1C(=O)C(=O)N2[H],214.954083696,0.0,16.0,0.0,13.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.81746549453734,2.399967530499495e-07,-34.632907594681,0.0,-4.184557899856332,2.399967556593039e-07,-38.71357238930434,3.674529679860142e-06,-38.762867125632,7.288225300576786e-06,2.6966666666666668,0.0025166114784236,-3.952,0.0,0.2176666666666666,0.0275378527364304,4.7893333333333326,0.0025166114784236,-17.273,0.008888194417317,11.466666666666669,0.0047258156262535,6.993666666666667,0.0107857931249091,-1.8786666666666665,0.0925706937066658,0.775,0.0459238500128201,10.279333333333332,0.0092376043070342,0.0452072,3.1100482311370017e-06,0.0122740266666666,6.702487100566564e-07,0.0096531496666666,5.097257432518411e-07,5049.952,2.3826462179690773,888.752,0.0,1481.254,0.0,7419.958,2.3826462179689947,34.53966666666667,0.0047258156262509,2.9810000000000003,0.0,4.968,0.0,42.48866666666667,0.0047258156262509,29.677000000000003,0.0235159520326106,32.078,0.0,41.995,0.0,103.74966666666668,0.0229419557434205,-0.4101305333333333,1.1536174987121331e-05,-0.3426121999999998,1.3439866070707244e-05,0.0675183333333333,1.5930264697528905e-05,-0.3763714,9.724710792599816e-06,6217.228799333333,0.0054646377124493,123.58791733333334,8.016441438585202e-05,-1431.421130087317,4.139151882688298e-06,-1428.345348922283,0.0,-3.0757811650341105,4.139152063874819e-06,2.0405609237730133,0.0018047360607198,-3.5348379069433644,5.0585985163738535e-05,0.1712706341047675,0.0249159859091543,4.085182416598488,0.0018203863544932,0.0447335801986703,2.4439800077239576e-06,0.0116262963047573,6.202876973071025e-07,0.0092279540998354,4.84443405361737e-07,-88.99888516678637,0.0003124891968286,915.8517847269048,0.0233484525402016,-3784.651481428793,0.046777552124032,1526.3861302160192,0.0237431084137255,-0.323524114809552,1.3055914843814124e-05,-0.050945519594569,1.876653712899233e-05,0.2725785952149829,1.780089028507461e-05,7.417245185832986,1.8372683756666668,[H][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][H][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][#Branch1][H],"InChI=1S/C8H3Cl2NO2/c9-4-1-3-6(2-5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)",[H]c1c(Cl)c(Cl)c([H])c2c1C(=O)C(=O)N2[H]
295316,[H]c1c(Cl)c(Cl)c([H])c2c1nc(C([H])([H])[H])n2[H],199.990803552,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.17238491434733,2.272204264858403e-05,-30.883966147016,0.0,-4.288418767331339,2.2722042647904024e-05,-35.03808457374867,2.800556801011385e-05,-35.08690307510733,8.913543267162927e-05,4.419,0.0180831413200253,0.656,0.1740373523126573,3.898,0.0069282032302756,5.930666666666667,0.0005773502691894,-6.497,0.006244997998398,-0.4523333333333333,0.047961790347456,2.364333333333333,0.0143643076176098,4.753666666666667,0.0025166114784236,0.5553333333333333,0.1087949140968149,4.1323333333333325,0.0085049005481157,0.05666384,2.5908106839380536e-06,0.0136898099999999,7.229799444536942e-07,0.0110487133333333,4.852147290982646e-07,4955.047666666666,27.86394355315337,888.752,0.0,1481.254,0.0,7325.054333333333,27.86423389101769,33.95366666666667,0.0133166562369591,2.9810000000000003,0.0,4.968,0.0,41.903,0.0129999999999979,29.356,0.2173867521262495,31.611,0.0,41.781000000000006,0.0,102.74733333333332,0.2179640643164206,-0.3889579666666666,1.926819486443204e-05,-0.2600410333333333,1.898007727414914e-05,0.1289169333333333,3.611555528218139e-06,-0.3244995,1.9065938214516383e-05,6389.182046999999,0.0245362533405115,125.61628933333334,0.0002230298933689,-1337.6518795030072,2.492518574467521e-05,-1334.4218849195263,0.0,-3.229994583480751,2.492518569493114e-05,3.971136287549045,0.0163987681027465,0.6104859197377127,0.1619582527686298,3.76941023825882,0.0074901127876676,5.510787016533777,0.0004580335084008,0.0568488570573279,2.366824345994156e-06,0.0102632202968342,5.318571518347778e-07,0.0087078359898018,4.138792324675873e-07,-82.40340712167483,0.0003343936344897,832.2896994367134,0.0207065194303359,-3488.873000333271,0.04188251905637,1401.3443910962394,0.0213688771885006,-0.3005355250423962,4.7154930040608135e-05,0.0305547941551606,1.625880745912878e-05,0.3310903191975569,3.089908802719166e-05,9.0094311118124,3.508010239706667,[H][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][H][C][=C][Ring1][=Branch2][N][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][Ring1][=Branch2][H],"InChI=1S/C8H6Cl2N2/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,1H3,(H,11,12)",[H]c1c(Cl)c(Cl)c([H])c2c1nc(C([H])([H])[H])n2[H]
295329,[H]c1c(Cl)c(Cl)c([H])c2c1nc([H])n2[H],185.975153488,0.0,15.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.997135313085668,1.5630002137959972e-06,-28.303704247779,0.0,-3.693431065306668,1.563000212636854e-06,-31.891793293031668,1.9962412555553032e-06,-31.936210897486333,3.2851889264192336e-06,-3.1953333333333336,0.002886751345948,3.813,0.003605551275464,0.6633333333333332,0.0125033328890073,5.02,0.0010000000000003,-4.851333333333333,0.0100664459136944,-8.038333333333332,0.0092915732431778,4.073666666666667,0.0095043849529223,-2.373666666666667,0.03156474826976,0.1166666666666666,0.0070237691685684,0.778,0.002,0.0572865,6.767843083289457e-06,0.01931053,7.135825109956165e-07,0.0144422633333333,5.773502692112356e-09,3742.0073333333335,0.4000804085846556,888.752,0.0,1481.254,0.0,6112.013333333333,0.4000804085852748,27.758,0.0026457513110671,2.9810000000000003,0.0,4.968,0.0,35.70733333333334,0.002886751345947,20.927666666666667,0.0030550504633033,30.992,0.0,41.565,0.0,93.48466666666668,0.0030550504632994,-0.3957654666666666,1.5689911833181127e-05,-0.2676609666666666,3.538832199098632e-06,0.1281044999999999,1.7514279888150747e-05,-0.3317132333333333,7.227954989705969e-06,5217.832458333333,0.0337511413480378,114.21076833333332,0.0005579330903822,-1298.366376458301,9.52580069586778e-06,-1295.6187999169065,0.0,-2.7475765413947406,9.52580070378206e-06,-3.1176957160795857,0.0025604536379079,3.7772322121010617,0.0044726571990002,0.658332266992065,0.0110806466422917,4.94176154795237,0.002291292440355,0.0573677916407447,6.719153745948174e-06,0.0157012699687861,5.643787975639884e-07,0.0123273558219567,5.4086658709537335e-08,-78.21084406170988,7.654285303493235e-05,733.8096106646216,0.003779689006373,-3240.019818363606,0.0075010523568896,1286.062237904805,0.0037747103697151,-0.3084167759017218,2.1848346736786945e-05,0.0250785874020338,1.012360500849287e-05,0.3334953633037558,1.6263629257330338e-05,9.07487572900382,3.4859027913,[H][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][H][C][=C][Ring1][=Branch2][N][=C][Branch1][C][H][N][Ring1][=Branch1][H],"InChI=1S/C7H4Cl2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)",[H]c1c(Cl)c(Cl)c([H])c2c1nc([H])n2[H]
295330,[H]c1c(Cl)c(Cl)c([H])c2c1nnn2[H],186.970402456,0.0,14.0,0.0,11.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.22754807914634,1.779769704132823e-06,-28.722749273757,0.0,-3.504798805389333,1.779769703726986e-06,-32.134315488412334,2.0743071838333158e-06,-32.178533775813,1.179943576625654e-06,-1.290333333333333,0.0011547005383792,3.067,0.001732050807569,0.125,0.0294448637286709,3.3296666666666668,0.0005773502691894,-3.309333333333333,0.0169213868619962,-13.232,0.0045825756949559,-0.268,0.0192873015219859,-0.852,0.1004788534966437,-0.522,0.015,3.5773333333333333,0.0035118845842845,0.0579967333333333,4.81576923588679e-06,0.01917968,1.6173125857423344e-06,0.0144132033333333,1.2070349345955145e-06,3644.0793333333336,0.2176633486220501,888.752,0.0,1481.254,0.0,6014.085666666667,0.2170860044622518,26.71933333333333,0.0015275252316495,2.9810000000000003,0.0,4.968,0.0,34.66833333333333,0.0015275252316524,20.496,0.0036055512754649,30.988333333333333,0.0005773502691885,41.581,0.0,93.06533333333334,0.0032145502536597,-0.4023222333333333,2.106141812258051e-05,-0.2944063999999999,1.4531689509446995e-05,0.1079157999999999,1.204616121429971e-05,-0.3483643,1.7080105386098955e-05,4905.104539333333,0.0099134421033694,110.15241833333332,0.0002027839572876,-1314.3404719785665,1.4745406198722338e-05,-1311.840624315881,0.0,-2.4998476626850183,1.4745406229351083e-05,-1.089527140174405,0.0013129052237817,3.140103191743465,0.0010467686771631,0.1351998797613033,0.0307000569455911,3.326593848868718,0.0001927092347839,0.0579420354848803,3.363456349191896e-06,0.0170482160357918,1.5107553057251906e-06,0.0131724970398302,1.0858636171797346e-06,-79.03644691431738,9.989933299940117e-05,736.9173803651037,0.0216252988652496,-3267.6499723953566,0.0436811319412484,1295.4354075902827,0.0221553436160786,-0.3296278489990623,1.7376347142799594e-05,-0.0014306231570524,2.156839528146483e-05,0.3281972258420098,4.300324621299837e-06,8.930705991277264,2.936540000119999,[H][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][H][C][=C][Ring1][=Branch2][N][=N][N][Ring1][Branch1][H],"InChI=1S/C6H3Cl2N3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11)",[H]c1c(Cl)c(Cl)c([H])c2c1nnn2[H]
296100,[H]c1c(Cl)c(S([H])(=O)=O)c(Cl)c([H])c1Br,287.84141779600014,0.0,15.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.89437599377833,0.0005746612898922,-35.635286932308,0.0,-3.259089061470334,0.0005746612898919,-38.80533451131567,0.0005564929296639,-38.858342903972336,0.0006642993647753,1.225,0.1152345434320803,0.61,1.9242252986591768,0.0183333333333333,1.9020056081235237,2.5986666666666665,0.1294655681381476,-17.663666666666668,1.4061668938406056,-2.103333333333333,7.696697885024028,9.600333333333332,2.385384106036874,0.3003333333333333,7.638214865617053,1.9803333333333333,2.300459591762771,8.063333333333333,3.7485546992585466,0.0262148499999999,8.507778793550606e-06,0.0089631156666666,2.7939450823760364e-05,0.0068655443333333,5.480136142767804e-05,5763.834666666667,20.41589709842188,888.752,0.0,1481.254,0.0,8133.841333333333,20.41621292829126,35.77166666666667,0.0427239199200301,2.9810000000000003,0.0,4.968,0.0,43.720666666666666,0.0427239199200301,35.42366666666667,0.2316232573239003,33.27033333333333,0.0046188021535175,42.87199999999999,0.0,111.56566666666669,0.2272802968436403,-0.4409203666666666,5.628093223577235e-05,-0.3090058666666666,0.0009921357988366,0.1319145,0.0010477180107261,-0.3749631,0.0004683473817584,8069.605969333334,4.253400890319211,142.19995300000002,0.0384410082594241,-4272.438935271271,0.0009047592061365,-4270.055833363832,0.0,-2.383101907438989,0.0009047592065452,3.638143602993697,0.2108977619810612,0.5501027445043866,1.9246635228624425,-0.0130849731747761,1.941704996065024,4.305317034699486,0.1539589657562075,0.0264022796957358,1.3847931837499574e-05,0.0086868436315747,2.734147247565551e-05,0.0067191627467504,4.7234945757392406e-05,-164.02632679962863,0.0007433493659027,1351.7683852682196,0.2136290406335697,-8610.224152472461,0.3789441176748164,3150.0519438532024,0.1653464052050757,-0.3559849777458279,0.0022015068700022,-0.0097824083777632,0.0021448844254983,0.3462025693680646,5.9228541610415983e-05,9.420656596102154,3.589578225300001,[H][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][H][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][=N][Br],"InChI=1S/C6H3BrCl2O2S/c7-3-1-4(8)6(12(10)11)5(9)2-3/h1-2,12H",[H]c1c(Cl)c(S([H])(=O)=O)c(Cl)c([H])c1Br
296200,[H]c1c(Cl)c([H])c(C#N)c([H])c1Cl,170.96425445600002,0.0,13.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-28.49909203847,2.852831785591905e-07,-25.304397322564,0.0,-3.1946947159060044,2.8528317993984056e-07,-28.412263029722,6.328933926015844e-07,-28.456528586921,9.21950690633996e-06,-2.4753333333333334,0.0025166114784235,0.3733333333333333,0.0092915732431775,0.1643333333333333,0.0040414518843273,2.509333333333333,0.0005773502691894,-11.129666666666669,0.0135769412362767,2.481666666666667,0.0454459385790779,4.940333333333333,0.0160416125540212,1.1666666666666667,0.0170391705588427,-0.1566666666666666,0.0020816659994661,6.189,0.0019999999999997,0.0301158833333333,3.7287173844764054e-07,0.0285702533333333,3.233903729757433e-06,0.01466136,7.662245101801418e-07,3795.842666666667,1.614618324352139,888.752,0.0,1481.254,0.0,6165.848999999999,1.614664361407707,26.051,0.0026457513110624,2.9810000000000003,0.0,4.968,0.0,34.0,0.0026457513110597,21.999666666666663,0.0186100331362766,29.849,0.0,41.316,0.0,93.16466666666668,0.0186100331362774,-0.4257545333333333,5.838949677254491e-06,-0.3007555333333333,8.738611636491378e-06,0.1249989999999999,8.389874850088893e-06,-0.363255,6.161168720306403e-06,4406.847929666667,0.0147412508403821,105.26102733333332,0.0001894316059638,-1243.0360545585152,1.0431205093776374e-05,-1240.5938905153114,0.0,-2.4421640432038507,1.0431205191988449e-05,-2.797129305089523,0.001278419230327,0.4218320655346315,0.0085835234274372,0.1861311034877291,0.002905380588676,2.834885349035183,0.0006943263534867,0.0289206281052766,6.839470630547846e-06,0.0288353248436374,4.480280633253862e-06,0.0144389585820042,6.649834627015174e-07,-73.0566938509175,6.785458284394623e-05,587.8219407693728,0.0120288671926249,-2872.595742469196,0.0240263517027249,1114.8006683486817,0.0120502987838454,-0.352694499731581,1.802682971619372e-05,-0.0125153936377324,4.653680380125244e-06,0.3401791060938485,1.582018241069759e-05,9.25674972756215,3.4013977885999997,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][Branch1][C][H][=C][Ring1][O][Cl],InChI=1S/C7H3Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,[H]c1c(Cl)c([H])c(C#N)c([H])c1Cl
296603,[H]c1c(Cl)c([H])c(Cl)c(OS(=O)(=O)N([H])[H])c1Cl,274.8977470280001,0.0,18.0,0.0,14.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-46.92670779346366,0.0035902116638068,-42.836386571626,0.0,-4.090321221837664,0.0035902116638073,-46.81371666977301,0.0036024707897244,-46.87098951615067,0.0036875310021791,-0.2956666666666667,1.7950446605400472,1.3970000000000002,2.3036978968606103,-1.0766666666666669,2.0063809043482577,3.375,0.5161550154750025,4.242999999999999,9.93376605321466,-5.359999999999999,9.969796236633924,-4.811,3.4728505582590223,6.379666666666666,6.873558709528371,-0.2103333333333334,2.0290520775311145,0.5679999999999996,6.5291819548853125,0.0234547466666666,4.9047077724704426e-05,0.0106370133333333,5.24171435060453e-05,0.0079088606666666,3.649951035744659e-05,7286.882999999999,14.426680283419586,888.752,0.0,1481.254,0.0,9656.889666666668,14.426757235544905,45.434333333333335,0.0487579053419403,2.9810000000000003,0.0,4.968,0.0,53.38333333333333,0.0487579053419356,44.74033333333333,0.2137389373355563,33.07,0.011269427669582,42.73,0.0,120.541,0.2035460635826728,-0.4204448,0.0019953226906943,-0.2795060666666666,0.0026232414344343,0.1409387333333333,0.0006279745403544,-0.3499754666666666,0.002309292641337,9252.466288333331,0.8925567017985842,149.57161999999997,0.0260016751960373,-2289.0470497149454,0.0016467849151098,-2286.18890020916,0.0,-2.85814950578515,0.0016467849150479,0.280023047091429,1.5740800298552924,1.0487634949363878,2.2132053095134427,-1.2751983395240654,1.929872098527444,3.0718236823161824,1.0737475340005949,0.0232439414828416,0.0002411880275089,0.0106167467339772,8.728659249974698e-05,0.0079402321441182,1.7657295326666504e-05,-127.38187530041864,0.0014134216286972,1450.2549821716757,1.967483273914857,-6038.032081786517,4.216259373600205,2426.1228075648737,2.2482292922023013,-0.3354222213313576,0.0014556288992144,0.0201669990387237,0.002973162446337,0.3555892203700814,0.0015175404894974,9.676080511178435,3.8351402482266654,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][=C][Ring1][S][Cl],"InChI=1S/C6H4Cl3NO3S/c7-3-1-4(8)6(5(9)2-3)13-14(10,11)12/h1-2H,(H2,10,11,12)",[H]c1c(Cl)c([H])c(Cl)c(OS(=O)(=O)N([H])[H])c1Cl
296904,[H]c1c(Cl)c([H])c2c(=O)n([H])c([H])nc2c1[H],180.00904045999997,0.0,17.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.168251083404336,5.888310364178221e-07,-29.775565198495,0.0,-4.392685884909341,5.888310364178221e-07,-34.043452974492,8.073877327364596e-06,-34.088746684600004,1.9631424112975937e-06,2.023333333333333,0.0025166114784235,2.5740000000000003,0.0017320508075689,0.0483333333333333,0.0153731367434669,3.2743333333333333,0.0005773502691894,11.049,0.0019999999999988,0.5043333333333333,0.0126622799421483,-12.765333333333333,0.0221434715736565,-0.8803333333333333,0.0120138808606267,-1.4606666666666666,0.1007488626900242,1.7166666666666668,0.0206478408879314,0.0591349333333333,1.648827866498482e-06,0.0185427133333333,2.522941405053562e-06,0.0141163466666666,1.5442258038686076e-06,4042.111,1.687885363405704,888.752,0.0,1481.254,0.0,6412.117000000001,1.6878853634056057,30.184,0.0060827625302977,2.9810000000000003,0.0,4.968,0.0,38.13333333333333,0.0066583281184784,22.84433333333333,0.0144683562761391,31.023333333333337,0.0005773502691885,41.461000000000006,0.0,95.32866666666666,0.0141539158303767,-0.4025336,1.3953852514661322e-05,-0.2827001666666667,2.843806134976305e-05,0.1198334333333333,2.5400262465785123e-05,-0.3426168999999999,1.846185256139954e-05,5341.888781666668,0.0080569196551287,115.39680533333332,0.0001164746038176,-952.1494815121442,1.4570611757825937e-05,-948.9074220780398,0.0,-3.2420594341047795,1.4570611735221413e-05,2.0868571964352003,0.0004932180581508,2.2232640360804616,0.0018182527988677,0.0086813143754482,0.0119599139574915,3.04927014239572,0.0009661171358684,0.0566858918481516,2.197861588766589e-06,0.0176267076155881,2.36220928541878e-06,0.0134457379252555,1.4917608688878824e-06,-67.53559993015936,0.0003672630543361,724.6214701565709,0.0295189384410824,-2740.558988376523,0.0586083246158304,1131.332346101717,0.0294489562744774,-0.3114787265541037,3.088953120072723e-05,0.0072028026038145,2.479242463351437e-05,0.3186815291579183,4.005860078311832e-05,8.67177056252778,3.260835487806666,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)",[H]c1c(Cl)c([H])c2c(=O)n([H])c([H])nc2c1[H]
297094,[H]c1c(Cl)c([H])c2c([H])c(C#N)c(=O)oc2c1Cl,238.954083696,0.0,18.0,0.0,15.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-43.06467380121433,1.08311137486069e-06,-38.21950033741099,0.0,-4.8451734638033415,1.0831113754645685e-06,-42.94889447358434,2.8915864203512017e-06,-43.00228262940334,1.0331368881627784e-05,6.2556666666666665,0.0051316014394466,-0.3576666666666666,0.0185022521151705,0.0379999999999999,0.0495681349255749,6.267,0.0055677643628297,-21.885666666666665,0.0555187655962679,-4.636666666666667,0.0775263396100532,6.774333333333334,0.0427122152707316,1.7833333333333332,0.2586007218345171,2.724333333333333,0.0385270467766909,15.111,0.0235159520326096,0.0250452266666666,1.6609678905183674e-05,0.01048504,2.81453370916051e-06,0.0073909009999999,1.7298843893727297e-07,6150.377,2.2604364622790243,888.752,0.0,1481.254,0.0,8520.383,2.260436462278805,40.58833333333333,0.003055050463306,2.9810000000000003,0.0,4.968,0.0,48.53733333333333,0.003055050463306,36.96966666666666,0.0207926268983327,33.086333333333336,0.0005773502691913,42.309,0.0,112.365,0.0202237484161532,-0.4287250333333333,1.3200126262062128e-05,-0.3410461333333334,2.4960435359488364e-05,0.0876788999999999,1.1775822688929066e-05,-0.3848855666666666,1.9052646360390934e-05,8054.610329333333,0.0294294478423114,141.19038266666666,0.0003265919982624,-1507.5207993188124,1.1063727326800611e-05,-1503.9415479302063,0.0,-3.5792513886059774,1.1063727347549667e-05,6.167981388739023,0.0049363487581908,-0.2170203907075913,0.0164400383211344,-0.0024627629828584,0.0494902983664345,6.171945381234065,0.0051709911774867,0.0240819180108994,1.405576679989841e-05,0.0104428830667235,2.674554391717442e-06,0.0072841890094634,1.7794538361619358e-07,-96.43491501730756,0.0002335300503443,1082.0903570202888,0.0327573241269448,-4216.603237816139,0.0662958940330638,1723.4373688704527,0.0337717723810475,-0.3408467523662725,2.4939006816709228e-05,-0.058580272717179,2.745044109184219e-05,0.2822664796490934,5.077555607278298e-06,7.680866084323342,2.385865619459999,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][S][Cl],InChI=1S/C10H3Cl2NO2/c11-7-2-5-1-6(4-13)10(14)15-9(5)8(12)3-7/h1-3H,[H]c1c(Cl)c([H])c2c([H])c(C#N)c(=O)oc2c1Cl
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297261,[H]c1c(Cl)c([H])c2c([H])c([H])n([H])c2c1[H],151.01887687200002,0.0,16.0,0.0,10.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.670428296320665,1.4038221667448555e-06,-23.795616850776,0.0,-3.8748114455446743,1.4038221657299216e-06,-27.545191084970668,6.703272024456023e-07,-27.586508504698667,2.654913974579871e-06,3.576,0.0,2.555,0.0017320508075686,-0.254,0.01,4.402,0.0010000000000003,-3.558,0.001,-0.3539999999999999,0.0017320508075688,5.605333333333333,0.0040414518843274,0.0586666666666666,0.0213853532431272,-0.5750000000000001,0.023259406699226,-2.047333333333333,0.0030550504633037,0.1146998,3.642801120017764e-06,0.0238724266666666,1.407918084738849e-06,0.01975983,8.601744009212001e-07,3062.471,1.076674045382178,888.752,0.0,1481.254,0.0,5432.477333333333,1.0769402645150663,25.10233333333333,0.0047258156262523,2.9810000000000003,0.0,4.968,0.0,33.05133333333333,0.0047258156262526,16.240666666666666,0.0057735026918945,29.78,0.0,40.94,0.0,86.96,0.0060827625303027,-0.3747602333333333,4.215843134363608e-06,-0.2427512333333333,3.074171975237334e-05,0.132009,3.4205847453307326e-05,-0.3087557333333333,1.374421090255148e-05,4418.455464666667,0.0035256960073858,106.50597133333332,0.000167527112228,-822.890839172283,5.317471456382343e-06,-819.9108187235976,0.0,-2.9800204486851576,5.31747146388828e-06,3.3529954426758253,0.0003639511510329,2.3779214182043686,0.0016078650104843,-0.2377796536436236,0.0085448223180884,4.117484418763051,0.0007960617163012,0.1139059461825853,5.6367275838792096e-06,0.0212191578801728,1.6068272831131994e-06,0.0178870477628764,1.0567047037116665e-06,-56.87144702069958,0.0001281686373706,544.5006232894733,0.0105659928254304,-2205.353180515398,0.0210886124053191,894.8411374848084,0.0106208071437625,-0.289540383073286,2.014833423523497e-05,0.0431055807174091,3.827596129703228e-05,0.3326459637906953,5.614250814973865e-05,9.051762379094123,3.5921497026000004,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][Branch2][=C][Ring1][=C][H],"InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",[H]c1c(Cl)c([H])c2c([H])c([H])n([H])c2c1[H]
297271,[H]c1c(Cl)c([H])c2c([H])nn([H])c2c1[H],152.01412584,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.926476514730663,7.886058298285935e-08,-24.214661876754,0.0,-3.7118146379766728,7.886058262607576e-08,-27.81292867471667,6.756572320678551e-07,-27.854026138863333,4.710397925845978e-07,-0.996,0.0,2.071,0.0,0.3423333333333333,0.0081445278152471,2.3233333333333333,0.0005773502691895,-9.925333333333333,0.0015275252316521,-2.844,0.0036055512754642,9.091666666666669,0.0080208062770101,-0.2873333333333333,0.0185022521151705,1.381,0.0226053091109144,0.8336666666666667,0.007767453465154,0.1168737999999999,1.1357816691600298e-06,0.02374745,2.0074859900029069e-07,0.0197370933333333,1.6921386862123685e-07,2956.717,0.218904088586996,888.752,0.0,1481.254,0.0,5326.723333333333,0.2194682968748391,23.933666666666667,0.0011547005383763,2.9810000000000003,0.0,4.968,0.0,31.882666666666665,0.0011547005383783,15.770333333333332,0.0015275252316519,29.767666666666667,0.0005773502691913,40.959,0.0,86.49733333333334,0.0015275252316452,-0.3892422666666666,5.514828495371007e-06,-0.2663171,4.229657196471518e-06,0.1229251333333332,5.669509091056392e-06,-0.3277797,3.9949968710666895e-06,4114.849313,0.0039089091823676,102.08048633333334,4.875790533430131e-05,-838.8943297778693,8.02990559629908e-07,-836.1326431225729,0.0,-2.7616866552965957,8.029906018287337e-07,-0.7465641650871468,0.0002915523610636,1.9270918015751768,0.0008890823578385,0.3154125656811113,0.0064405334605215,2.090587036607739,0.0002140399292518,0.1143319072145969,1.6678042897386565e-06,0.0224236867174153,1.3291663967134816e-07,0.0187468969128014,1.3759972720983338e-07,-57.71473520731303,1.7548991205360732e-05,547.1827377280352,0.0016430652570795,-2232.599841167084,0.0032692329325578,904.244652161355,0.0016391342564705,-0.3046641528277065,1.1346729358346748e-05,0.0221140517138666,9.907308127634614e-06,0.3267782045415732,3.977568974796104e-06,8.892092435062567,3.344964973186665,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][Branch1][C][H][=N][N][Branch1][C][H][C][Ring1][#Branch1][=C][Ring1][=N][H],"InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)",[H]c1c(Cl)c([H])c2c([H])nn([H])c2c1[H]
297284,[H]c1c(Cl)c([H])c2c(c([H])nn2[H])c1[H],152.01412584,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.926757585375,4.129020891334566e-07,-24.214661876754,0.0,-3.712095708621002,4.129020880606025e-07,-27.813196657634663,1.3551957434662163e-06,-27.854288365475337,2.3894433800183723e-06,0.412,0.0,-0.46,0.0,-0.016,0.0017320508075688,0.6176666666666667,0.0005773502691896,-11.343666666666666,0.0015275252316521,-4.7203333333333335,0.0045092497528229,10.764666666666663,0.0005773502691903,-0.3113333333333333,0.0119303534454488,0.3673333333333333,0.0150443787951956,0.579,0.001,0.1147107666666666,9.500701728459744e-06,0.0240121466666666,1.2700524923530937e-06,0.0198557866666666,9.9801469594863e-07,2955.2653333333333,0.3226644283668579,888.752,0.0,1481.254,0.0,5325.2716666666665,0.3221247170483469,23.92333333333333,0.0005773502691893,2.9810000000000003,0.0,4.968,0.0,31.872333333333334,0.0005773502691913,15.756666666666666,0.0030550504633041,29.768999999999995,0.0,40.959,0.0,86.48466666666667,0.0030550504633022,-0.3928658999999999,5.456189146333855e-06,-0.2654255,1.876086351957443e-05,0.1274404,2.320258606276223e-05,-0.3291457,7.501999733351173e-06,4116.812716666666,0.0226699824730081,102.10564366666668,0.0002814006633557,-838.8948275580877,1.6214508952812974e-06,-836.1326431225729,0.0,-2.7621844355149583,1.6214509347352866e-06,0.21580971178019,0.0008487589684425,-0.3982152349227103,0.0008475408662819,-0.0157955766813357,0.0018926818430474,0.4532128878208114,0.0004430918499799,0.1107889975302728,1.0532306604058116e-05,0.022632607950662,1.5054344605247103e-06,0.0187933934432606,1.221309292511062e-06,-57.714756106227206,0.0001102813051925,547.6331116943965,0.0131979086281511,-2233.446570866336,0.026147339337417,904.640530692342,0.0130554967319378,-0.3088017785816661,8.877645653881118e-06,0.0230103244696799,2.7354133383215984e-05,0.331812103051346,3.156466611311122e-05,9.0290718609714,3.467831700560001,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][=C][Ring1][=N][H],"InChI=1S/C7H5ClN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)",[H]c1c(Cl)c([H])c2c(c([H])nn2[H])c1[H]
297324,[H]c1c(Cl)c([H])c2c(c1Cl)C(=O)C(=O)N2[H],214.954083696,0.0,16.0,0.0,13.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.81998189007167,5.716305331466176e-07,-34.632907594680994,0.0,-4.187074295390673,5.716305384726511e-07,-38.715983912038006,6.13468390465498e-06,-38.76533149144233,3.602135322024794e-06,-3.6513333333333335,0.0011547005383793,-4.069333333333334,0.0025166114784238,-0.4949999999999999,0.0149331845230681,5.490666666666667,0.0015275252316525,-14.374333333333333,0.0028867513459472,-11.819666666666668,0.0140118997046557,4.705666666666667,0.0032145502536642,-0.8296666666666667,0.0604758905129419,-0.2626666666666666,0.0161658075373095,9.668666666666669,0.0005773502691903,0.0306767966666666,1.2203414822141286e-06,0.0153757133333333,7.061397406551868e-07,0.0102421733333333,4.219399641344151e-07,5048.238,1.7929498040940095,888.752,0.0,1481.254,0.0,7418.244333333333,1.793526228782989,34.48,0.0045825756949569,2.9810000000000003,0.0,4.968,0.0,42.42966666666666,0.0045092497528251,29.686,0.0183575597506873,32.18,0.0,41.995,0.0,103.861,0.0183575597506885,-0.4070755666666666,5.727419430581459e-06,-0.3397319333333333,2.088787527089141e-05,0.0673436333333333,1.5313175155233654e-05,-0.3734037333333333,1.32099709815525e-05,6222.043870666667,0.0091618787550356,123.63121033333334,0.0001032392044442,-1431.423179105912,7.957141854103142e-06,-1428.345348922283,0.0,-3.077830183628976,7.957142132516204e-06,-3.1532048222947924,0.0004124207514911,-3.751521368149056,0.0026215480767556,-0.4645427799411376,0.013460015544169,4.9226556067801335,0.0008439811147268,0.0288554668257454,9.236792202098016e-07,0.0154292072620971,5.56318966991311e-07,0.010053528764391,3.299215052562925e-07,-88.99869700317583,0.0003117808841947,919.6235542740797,0.0210440451861725,-3792.226441021407,0.04200121536004,1530.187293214478,0.0212775399814469,-0.333671684283588,1.4705759143471823e-05,-0.0487203541632665,1.8475196482811787e-05,0.2849513301203215,4.755344428222865e-06,7.753924624436116,1.832514544086666,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2][H],"InChI=1S/C8H3Cl2NO2/c9-3-1-4(10)6-5(2-3)11-8(13)7(6)12/h1-2H,(H,11,12,13)",[H]c1c(Cl)c([H])c2c(c1Cl)C(=O)C(=O)N2[H]
297400,[H]c1c(Cl)c([H])c2c(c1Cl)N([H])C(=O)C2=O,214.954083696,0.0,16.0,0.0,13.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.817926049547,5.892770538136895e-07,-34.632907594681,0.0,-4.185018454865997,5.892770520955783e-07,-38.714024250622,7.070628689104278e-06,-38.76348875807067,3.748440885417864e-06,-3.5543333333333336,0.002886751345948,3.0483333333333333,0.002886751345948,0.642,0.0228691932520585,4.727,0.001732050807569,-13.602,0.0183575597506858,7.526333333333333,0.0150443787951963,3.875333333333333,0.0085049005481152,2.9323333333333337,0.0875233302230515,-1.3389999999999995,0.0495681349255748,9.726666666666668,0.0265769323537034,0.0270398699999999,8.982204629153145e-07,0.0159946333333333,1.441954691844093e-06,0.0100499199999999,6.199193495932404e-07,5078.162333333334,0.7604408808935881,888.752,0.0,1481.254,0.0,7448.168333333334,0.7604408808926881,34.601,0.0009999999999976,2.9810000000000003,0.0,4.968,0.0,42.55033333333333,0.0005773502691928,29.826666666666668,0.0081445278152459,32.285,0.0,41.995,0.0,104.107,0.007937253933194,-0.4126739,1.1032225523475492e-05,-0.3459931,6.5023072828236205e-06,0.0666807666666666,1.1066315255524624e-05,-0.3793335333333333,7.169611797956111e-06,6209.0129333333325,0.0121890672869004,123.50251166666668,0.0001301780831494,-1431.4241220767815,8.359172806006698e-06,-1428.345348922283,0.0,-3.0787731544983976,8.35917278262214e-06,-2.963415807632148,0.001861714976631,2.684274568530421,0.0024277450123187,0.5515068042600834,0.0209897873594753,4.03628801019439,0.0017390330875835,0.0271333358750929,3.097381928425256e-07,0.0159109615208519,1.433827859871073e-06,0.0100296186036227,5.82576046279194e-07,-88.99542778794067,0.0002899087371011,913.0410461960724,0.0276624211971683,-3778.7961924114697,0.0546900316022335,1523.3353693007914,0.0273121608352604,-0.3234904015926413,7.708142266600754e-06,-0.052849921214232,1.4330497116319307e-05,0.2706404803784092,8.713435128754403e-06,7.364506367769046,1.8144770140733324,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][Cl][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][=Branch2][=O],"InChI=1S/C8H3Cl2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)",[H]c1c(Cl)c([H])c2c(c1Cl)N([H])C(=O)C2=O
297417,[H]c1c(Cl)c([H])c2c(c1Cl)c(=O)n([H])c(=O)n2[H],229.964982728,0.0,18.0,0.0,14.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.316982178548336,1.927530488129313e-07,-37.632214519896,0.0,-4.684767658652331,1.9275304537467686e-07,-42.194606139045,5.592823037864695e-06,-42.24567686597167,1.1570611001609352e-06,2.188,0.0,-2.4323333333333337,0.0046188021535169,-0.8099999999999999,0.006557438524302,3.3710000000000004,0.002,-6.768999999999999,0.0069282032302758,-3.018,0.0170587221092319,-1.1693333333333331,0.0551392177432118,-1.4593333333333334,0.0480034720966444,-3.7783333333333338,0.0679877439935562,7.938333333333333,0.0566068311543169,0.02458674,1.7170905625514884e-06,0.01426435,6.81982404465807e-07,0.0090271623333333,1.1328871670878368e-07,5543.233666666667,1.1150180865496515,888.752,0.0,1481.254,0.0,7913.240000000001,1.1150215244554724,38.01233333333334,0.0037859388971962,2.9810000000000003,0.0,4.968,0.0,45.961333333333336,0.0037859388971962,32.692,0.0101488915650941,32.6,0.0,42.195,0.0,107.487,0.0101488915650956,-0.4193022666666666,1.4755450970162296e-05,-0.3014985666666666,2.2203678373878048e-05,0.1178037,2.314476182637947e-05,-0.3604004,1.4922131215062606e-05,7220.464728666666,0.034279064024108,132.66711166666667,0.0003197770056282,-1486.7773806604566,6.825782895491356e-06,-1483.370258323878,0.0,-3.4071223365785195,6.825782711250029e-06,2.09578825210766,0.0008955675759566,-2.2461486727604485,0.0046465819049066,-0.745849896062487,0.0058955228292537,3.16130336107896,0.0022861996990316,0.0238416390979875,1.535596808313906e-06,0.014004705689714,8.719686307949811e-07,0.0088224185199004,1.891928885125776e-07,-94.10627289471542,0.0002625217589993,1051.314408674267,0.0132352055124841,-4129.821685928771,0.0259803446732981,1685.8464622380588,0.0129993738786878,-0.3307548570839071,4.399874094147995e-05,-0.0098179015342787,3.3530384282471925e-05,0.3209369555496284,7.696505062168706e-05,8.73314387224316,3.20560360218,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C8H4Cl2N2O2/c9-3-1-4(10)6-5(2-3)11-8(14)12-7(6)13/h1-2H,(H2,11,12,13,14)",[H]c1c(Cl)c([H])c2c(c1Cl)c(=O)n([H])c(=O)n2[H]
297476,[H]c1c(Cl)c([H])c2c(c1[H])c([H])c([H])n2[H],151.01887687200002,0.0,16.0,0.0,10.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.670522955267,9.928473291217912e-07,-23.795616850776,0.0,-3.874906104491003,9.928473322928896e-07,-27.545274788865,1.983508934149004e-06,-27.586590262706,1.3059947717873153e-06,3.36,0.0,0.6559999999999999,0.0,-0.0233333333333333,0.0057735026918962,3.424,0.0009999999999998,-2.997666666666667,0.0020816659994659,8.830666666666668,0.0023094010767591,5.115333333333333,0.002081665999466,0.5576666666666666,0.014047538337137,0.27,0.0226053091109146,-2.1176666666666666,0.0030550504633039,0.1124227333333333,1.0408810370660828e-05,0.02412551,5.723635208502233e-07,0.0198629866666666,4.346646216711426e-07,3062.1763333333333,0.3005683505183563,888.752,0.0,1481.254,0.0,5432.182333333333,0.3005683505177756,25.096666666666668,0.0015275252316538,2.9810000000000003,0.0,4.968,0.0,33.04566666666667,0.0015275252316476,16.232,0.0017320508075691,29.784,0.0,40.94,0.0,86.956,0.0017320508075771,-0.3726071666666666,7.00880398739393e-06,-0.2422069333333333,1.0576546380251464e-05,0.1304002666666666,1.665122618107559e-05,-0.3074070666666667,3.4530180036307075e-06,4419.662018,0.0310337279261854,106.52155533333332,0.00051395168385,-822.8910000329989,7.030955693015145e-06,-819.9108187235976,0.0,-2.980181309401132,7.030955692988276e-06,3.1523698576842745,0.0009297209565751,0.7423210428656414,0.0008146441537947,-0.0136461141211823,0.004762897940713,3.2386228983406204,0.0007048835518614,0.1110075436652599,8.987151431830165e-06,0.0214027047402705,4.3512204332526636e-07,0.0179431883216087,4.277048148267555e-07,-56.87149847394742,9.826330621843776e-05,544.8471761510285,0.0062882616964023,-2205.992446114606,0.0126388518592882,895.1337405582032,0.0064551817719917,-0.2836463849109126,1.47226852097033e-05,0.0437618936552827,2.1318311716300838e-05,0.3274082785661954,3.5841423493785e-05,8.90923763137617,3.548373816373334,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][=Branch2][H],"InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H",[H]c1c(Cl)c([H])c2c(c1[H])c([H])c([H])n2[H]
297493,[H]c1c(Cl)c([H])c2c(nc(C([H])([H])[H])n2[H])c1Cl,199.990803552,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.17398966348467,1.2311934931324351e-05,-30.883966147016,0.0,-4.290023516468676,1.2311934931174311e-05,-35.039554707619,1.3127856637851454e-05,-35.08841760554466,6.927990149917397e-05,-3.8716666666666666,0.0190087699058443,-4.105333333333333,0.0202072594216369,0.7056666666666667,0.1631022174384313,5.689,0.0010000000000003,1.4196666666666669,0.0678699737242717,7.286333333333334,0.0333066559914582,-3.2463333333333337,0.1141767635437848,-0.945,0.3496784236981172,0.3689999999999999,0.347971263181315,1.827,0.0682422156732912,0.0334991033333333,4.8894205518992126e-06,0.0172069033333333,1.3594974561710549e-06,0.0113919833333333,9.846996157877068e-07,4943.836666666667,11.076219677007671,888.752,0.0,1481.254,0.0,7313.842666666666,11.076219677007884,33.87800000000001,0.0104403065089065,2.9810000000000003,0.0,4.968,0.0,41.827,0.0104403065089065,29.18466666666667,0.1501510350724683,31.875333333333334,0.0005773502691913,41.781000000000006,0.0,102.84066666666666,0.1501510350724659,-0.3882808,2.490622412165871e-05,-0.2596914666666666,7.068474611539631e-06,0.1285893333333333,1.788640079315761e-05,-0.3239861,1.5979987484343875e-05,6385.913701333334,0.0272666715487733,125.544029,0.0007370542720823,-1337.6547951200446,2.594524680929912e-05,-1334.4218849195263,0.0,-3.232910200517987,2.594524669184262e-05,-3.3244073372855567,0.0165369142130477,-3.8350902320680658,0.0203403167758918,0.6459276217959797,0.1537770036512449,5.117914276536187,0.0005824622131453,0.030561025281482,3.522826543526197e-06,0.0146101056091016,1.3604974456225731e-06,0.0099029042100152,9.346509710680284e-07,-82.40214608876802,6.394138462556561e-05,827.9078514499342,0.0247304832764538,-3480.077647837468,0.0503383199810723,1396.9269064402258,0.0255727404118747,-0.299036579782119,4.795274966587264e-05,0.0312593094175465,1.364577010873789e-05,0.3302958891996656,3.617719964905876e-05,8.987813559367781,3.499095785066667,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][Branch1][P][N][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][Ring1][=Branch2][H][=C][Ring1][S][Cl],"InChI=1S/C8H6Cl2N2/c1-4-11-7-3-5(9)2-6(10)8(7)12-4/h2-3H,1H3,(H,11,12)",[H]c1c(Cl)c([H])c2c(nc(C([H])([H])[H])n2[H])c1Cl
297523,[H]c1c(Cl)c([H])c2c(nc(N([H])[H])n2[H])c1[H],167.02502487200002,0.0,17.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.393925750287668,9.119066849046629e-07,-27.213968801969,0.0,-4.179956948318671,9.119066844432924e-07,-31.263024198696662,3.640829617554723e-06,-31.30717617151933,1.1953372633359494e-05,5.010333333333333,0.0155670592384477,2.071333333333333,0.103519724368515,0.1363333333333333,0.972416748793095,5.481333333333333,0.0068068592855538,3.983333333333333,0.2032297550392986,11.011333333333331,0.4746054501723864,-0.8656666666666667,0.1717478772309378,0.9023333333333332,4.510222647867102,0.0066666666666667,0.4465381655954318,-3.1180000000000003,0.3550830888679435,0.1087703333333333,2.371356854900782e-06,0.0172955,1.5063864046114175e-06,0.0149279633333333,1.158461623591425e-06,3910.6,3.3579035126103465,888.752,0.0,1481.254,0.0,6280.606,3.357903512609908,30.05366666666667,0.0136137185711092,2.9810000000000003,0.0,4.968,0.0,38.00266666666667,0.0136137185711063,21.255666666666663,0.0204042479237354,30.43133333333333,0.0005773502691877,41.239,0.0,92.92566666666666,0.0204042479237302,-0.3687941333333333,3.736312799175669e-05,-0.2360355666666666,2.881914872673309e-05,0.1327585333333333,1.2076561320722506e-05,-0.3024148333333333,3.284179248052029e-05,4909.364854333333,0.0490616047268169,110.80353766666668,0.0008532938141874,-894.2301125793365,4.052570252472002e-06,-891.157552524168,0.0,-3.072560055168575,4.052570269429687e-06,4.687220423407708,0.0131670816499256,2.2326842195946086,0.091939792026767,0.0841141259710017,0.8637971300352283,5.240719057618878,0.0071680023111409,0.1077368264915307,0.000663068296714,0.0159664079689194,8.036110234446204e-06,0.0139461754501793,4.836395344392193e-06,-62.81053557458804,0.0001169531765649,641.9095063183707,0.0146994880819358,-2496.979534768413,0.0290586340711184,1023.6588480211736,0.0144476910150166,-0.2748787149201497,4.101244009161283e-05,0.0550663822667572,2.739346448204878e-05,0.3299450971869069,2.032351110890869e-05,8.9782680175918,3.612545553946667,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][Branch1][=C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Ring1][Branch2][H][=C][Ring1][#C][H],"InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)",[H]c1c(Cl)c([H])c2c(nc(N([H])[H])n2[H])c1[H]
297557,[H]c1c(Cl)c([H])c2c(oc(=O)n2[H])c1C([H])([H])[H],183.008706112,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.85105739671434,2.2251244990104007e-05,-31.330830751528,0.0,-4.52022664518634,2.225124499130884e-05,-35.71529361718634,1.6727924965139286e-05,-35.76301523920167,8.617183926746447e-05,0.937,0.0225388553391692,2.6780000000000004,0.0206639783197719,-0.0266666666666666,0.1363977028154555,2.839,0.026,13.676666666666668,0.0927218061371385,-13.086333333333334,0.0480555234425058,-20.534333333333333,0.1249173059801317,1.3490000000000002,0.5669188654472525,0.2226666666666666,1.2940063111644136,6.857666666666667,0.038630730427126,0.05588293,3.939482072557105e-05,0.0174043433333333,3.239326061596061e-06,0.0133038266666666,1.2001805419746285e-06,4739.335666666667,14.523237116198448,888.752,0.0,1481.254,0.0,7109.342666666666,14.523237116198665,33.023666666666664,0.0025166114784239,2.9810000000000003,0.0,4.968,0.0,40.97266666666667,0.0025166114784239,27.72733333333333,0.1880886315898249,31.20133333333333,0.0005773502691903,41.51,0.0,100.43866666666668,0.1881072389179486,-0.4028650333333333,8.773826607205381e-05,-0.2603595999999999,3.474953237091862e-05,0.1425054333333333,5.307375371442437e-05,-0.3316122999999999,6.124924489331728e-05,5323.943547333333,0.1652000027855386,113.74028633333334,0.0019599694725507,-973.2092646864525,8.631964379788925e-05,-969.8641776266076,0.0,-3.3450870598445968,8.631964371202654e-05,0.3909413743343607,0.0199120677129455,2.278288323814836,0.0192724841288424,-0.0565290456065505,0.1173971781207221,2.3143080011686346,0.0214545216219434,0.0498464951550492,4.605222863909665e-05,0.0173520982635084,5.047607777795035e-06,0.0129021897149202,9.019427274189095e-07,-69.001985735846,0.0001333220407676,751.7105935646235,0.0202308274034796,-2824.054884811156,0.039043956982992,1168.1464988773732,0.0187822002681647,-0.3072615454261528,0.0001057613357411,0.0374056012427381,0.0001406940464634,0.3446671466688911,3.810191674004306e-05,9.378875594865864,3.8777723486066655,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][Branch1][#Branch2][O][C][=Branch1][C][=O][N][Ring1][=Branch1][H][=C][Ring1][=N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C8H6ClNO2/c1-4-2-5(9)3-6-7(4)12-8(11)10-6/h2-3H,1H3,(H,10,11)",[H]c1c(Cl)c([H])c2c(oc(=O)n2[H])c1C([H])([H])[H]
297558,[H]c1c(Cl)c([H])c2c(oc(=O)n2[H])c1[H],168.993056048,0.0,15.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.67892011522767,4.964753177154637e-07,-28.750568852291007,0.0,-3.9283512629366704,4.964753134435947e-07,-32.572275859215665,8.347825358115668e-07,-32.615408434141,3.1024992471824186e-07,2.611666666666667,0.0028867513459482,-1.743,0.0017320508075688,-0.0176666666666666,0.015695009822658,3.14,0.001732050807569,-18.049333333333333,0.0061101009266082,13.559,0.0026457513110659,10.846333333333334,0.0045092497528229,0.1376666666666666,0.0825489753621045,0.0866666666666666,0.022722969289539,7.2026666666666666,0.0020816659994656,0.1098050999999999,1.5394804318346132e-06,0.0174622666666666,4.611218204916414e-07,0.0150662833333333,3.7287173844786733e-07,3487.0776666666666,0.2101578771620485,888.752,0.0,1481.254,0.0,5857.083666666666,0.2101578771628351,26.899666666666665,0.0015275252316495,2.9810000000000003,0.0,4.968,0.0,34.84866666666667,0.0015275252316526,19.10366666666667,0.001154700538377,30.403,0.0,41.273,0.0,90.78,0.0017320508075627,-0.4075816666666667,8.07857248114112e-06,-0.2678345333333333,4.91663841797138e-06,0.1397471666666666,3.1628046625344035e-06,-0.3377081333333333,6.504101270223634e-06,4255.576937,0.0051427009443756,102.29000833333332,7.736493607195266e-05,-933.9284264487814,7.759396460669451e-06,-931.0610926239876,0.0,-2.867333824793832,7.759396627030259e-06,2.0080552816770925,0.0017487366951665,-1.7017416085149293,0.0004092918531923,-0.0195474618708364,0.0141897309307945,2.632247731395838,0.0011508421679853,0.10861994632071,3.3298422744834725e-06,0.0174447889670357,4.2445002287328164e-07,0.0150307891094531,3.707981337592107e-07,-64.80925517546432,4.6847800479241486e-05,646.2394346292007,0.0066781884150857,-2561.242802481006,0.0133525821421664,1045.8911853059224,0.006721479823174,-0.3106250224395486,2.1175560389338422e-06,0.0315857249748749,5.612889011902646e-06,0.3422107474144237,4.675121852639498e-06,9.312033532192851,3.8027160510333338,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][Branch1][#Branch2][O][C][=Branch1][C][=O][N][Ring1][=Branch1][H][=C][Ring1][=N][H],"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",[H]c1c(Cl)c([H])c2c(oc(=O)n2[H])c1[H]
297601,[H]c1c(Cl)c([H])c2c(sc(=O)n2[H])c1[H],184.970212428,0.0,15.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.849763351534666,5.535578521132849e-07,-28.129418772317,0.0,-3.720344579217672,5.535578516569531e-07,-31.74549908972767,8.140915464777701e-07,-31.790297444426333,1.0083280311391257e-06,-2.641,0.0,-1.33,0.0036055512754641,0.288,0.0149331845230681,2.9706666666666663,0.0015275252316522,-17.816333333333333,0.0055075705472865,-10.083,0.0051961524227068,10.771,0.005291502622128,2.347,0.0517976833458795,-0.1416666666666667,0.0142243921955679,7.046,0.0010000000000003,0.08207513,1.3329707423646486e-05,0.0153631966666666,6.27720744705705e-07,0.0129408733333333,3.308070938371273e-07,3895.551,0.3940672531433567,888.752,0.0,1481.254,0.0,6265.557333333333,0.3937732003745768,28.93433333333333,0.0005773502691877,2.9810000000000003,0.0,4.968,0.0,36.88333333333333,0.0005773502691893,21.772,0.0036055512754649,30.971,0.0,41.543,0.0,94.28633333333336,0.0032145502536597,-0.3970472333333333,2.349517680998305e-05,-0.2686592666666666,1.926352338834661e-05,0.1283879666666666,1.09463844868064e-05,-0.3328532333333333,2.0751465811690603e-05,5379.650356333334,0.0120315100600404,117.32748633333334,0.0001940266304798,-1256.852634878772,8.478996141519548e-06,-1254.0563417227854,0.0,-2.79629315598686,8.478996174974903e-06,-2.1622433904509397,0.0010679143287034,-0.7969797036900896,0.0032663112347018,0.1961005086473164,0.0117368284075696,2.3127963662981097,0.0013491220238684,0.0821758841113868,1.2731942832847982e-05,0.0154605678505972,6.778677433722686e-07,0.0130124206250987,3.403147138372563e-07,-77.52600139455934,0.0001031677280138,729.2855147365332,0.0106818088545689,-3173.8947201364776,0.0213130353337312,1265.2898855966278,0.0107377461200917,-0.3053905269511781,3.215915825048558e-05,0.0290629479823322,2.031971758718472e-05,0.3344534749335104,2.2342305279933044e-05,9.100947287805726,3.493616316153333,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][C][Branch1][#Branch2][S][C][=Branch1][C][=O][N][Ring1][=Branch1][H][=C][Ring1][=N][H],"InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",[H]c1c(Cl)c([H])c2c(sc(=O)n2[H])c1[H]
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297729,[H]c1c(Cl)c([H])c2nc(N([H])[H])oc2c1[H],168.00904046,0.0,16.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.02520318221966,6.673738696825183e-07,-27.98226882713,0.0,-4.0429343550896695,6.673738708471865e-07,-31.906699014711,2.317144834793477e-05,-31.95050291779233,5.392125699857896e-05,4.0680000000000005,0.0207846096908262,-2.309333333333333,0.0040414518843273,0.1939999999999999,0.037161808352124,4.682666666666667,0.0193476958145752,6.515333333333333,0.0707413127764347,1.3333333333333333,0.0340783411176855,-3.4653333333333336,0.0352751092604022,-3.772,0.1169658069693874,0.2556666666666666,0.0130128141972953,-3.0500000000000003,0.0355105618091296,0.1097927999999999,2.5622060807046935e-05,0.0174797933333333,2.8747405680036752e-06,0.0150817766666666,1.6423864750203664e-06,3769.0976666666666,11.366431380751498,888.752,0.0,1481.254,0.0,6139.103999999999,11.367006114188824,28.831666666666667,0.0445570794973527,2.9810000000000003,0.0,4.968,0.0,36.78066666666667,0.0445570794973508,20.536,0.0675055553269525,30.401,0.0,41.256,0.0,92.193,0.0675055553269469,-0.3865251666666666,0.000186260954935,-0.2487688333333333,0.0001813746490922,0.1377563333333333,5.118919156753917e-06,-0.317647,0.0001838596475575,4570.002518333334,0.0565913013137461,106.442744,0.0009233704565279,-914.0640232496386,2.5650623424551495e-05,-911.1093225740776,0.0,-2.9547006755609573,2.5650623529398863e-05,3.768109464174791,0.0164744766905527,-2.104115986914424,0.0034335758557352,0.1940631155352732,0.0335279305146609,4.32022862638662,0.0162638673128515,0.1074336555563766,2.497884749734399e-05,0.0164436374176178,2.655255890490581e-06,0.0142647748948842,1.6004890363499004e-06,-63.79564453656575,0.0002877608562649,644.4117924141748,0.0191871655746727,-2530.0362877330967,0.0411809506371444,1035.363311245472,0.0225351967064446,-0.2922720001381534,0.0001843899209581,0.0462240268577739,0.0001608703390523,0.3384960269959274,2.609222984931606e-05,9.21095078899698,3.748542688866667,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][O][C][Ring1][Branch2][=C][Ring1][=C][H],"InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)",[H]c1c(Cl)c([H])c2nc(N([H])[H])oc2c1[H]
297770,[H]c1c(Cl)c([H])c2nc([H])n([H])c2c1Cl,185.975153488,0.0,15.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.00041154009133,1.9295998216973449e-07,-28.303704247778985,0.0,-3.696707292312341,1.9295998408631099e-07,-31.89493117221233,1.1211232028239325e-06,-31.93949702395833,8.443684950158609e-07,-3.2063333333333333,0.0011547005383791,1.5823333333333334,0.0011547005383793,0.7100000000000001,0.0017320508075688,3.6456666666666666,0.0005773502691895,5.664666666666666,0.0032145502536645,-1.923,0.0036055512754641,-6.306333333333332,0.0040414518843278,-1.0056666666666667,0.0066583281184793,-1.005,0.0115325625946707,0.6416666666666667,0.0041633319989322,0.0378363166666666,1.1773841061182844e-06,0.02275104,5.768882040741801e-07,0.0142078433333333,3.695041722812943e-07,3757.888333333334,0.179003724355809,888.752,0.0,1481.254,0.0,6127.895,0.1792846898090183,27.718333333333334,0.0015275252316514,2.9810000000000003,0.0,4.968,0.0,35.66733333333334,0.0015275252316542,20.97366666666667,0.0005773502691877,31.257,0.0,41.565,0.0,93.79666666666668,0.0005773502691841,-0.3983137999999999,9.165151389554412e-07,-0.2687032,3.915354390051619e-06,0.1296106333333333,3.925981830490177e-06,-0.3335084666666666,2.055075018889684e-06,5208.944054999999,0.016168387149093,114.10091066666666,0.000280016666171,-1298.37126652018,2.1889432475707674e-06,-1295.6187999169067,0.0,-2.7524666032731298,2.1889433829185026e-06,-3.238758569789032,0.0012170135933699,1.5615378327133065,0.000719920016876,0.7106315253648114,0.0026149514571762,3.665100272295721,0.0008889508206841,0.0353344472107865,8.318037504307662e-07,0.0218777421875964,5.477877318782267e-07,0.0135117704529211,3.208103339029214e-07,-78.2083177351722,3.8819159460307686e-05,726.4120123823092,0.0071871131438777,-3224.892186966139,0.0145713383255462,1278.3250596099751,0.0074199987697271,-0.3110667055523155,6.689348386665447e-06,0.0242394944845354,5.739937968985877e-06,0.335306200036851,2.2123305085543417e-06,9.124151131682767,3.5268867878866668,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][N][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][#Branch1][=C][Ring1][=N][Cl],"InChI=1S/C7H4Cl2N2/c8-4-1-5(9)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)",[H]c1c(Cl)c([H])c2nc([H])n([H])c2c1Cl
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297886,[H]c1c(Cl)c([H])c2nnc3nnnn3c2c1[H],206.01077177600004,0.0,17.0,0.0,14.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-38.54659047170733,2.342571215462733e-07,-33.850992993998,0.0,-4.695597477709335,2.3425712118204495e-07,-38.43328378784867,1.3447709263759389e-06,-38.47998520177666,8.471553908753062e-07,-5.852333333333333,0.0011547005383792,-1.664,0.0079372539331937,-0.6269999999999999,0.0268886593194974,6.1160000000000005,0.0,-15.634,0.0020000000000002,1.4283333333333337,0.0197315314492649,2.810666666666666,0.0606657509088391,-0.1506666666666666,0.0585348898805945,-3.3880000000000003,0.0880511215147198,12.823333333333332,0.0620026881137683,0.06669033,1.0671925786748454e-06,0.0120550833333333,6.469415223444775e-07,0.0102095866666666,4.718403684859991e-07,4333.329333333334,0.2026088184983404,888.752,0.0,1481.254,0.0,6703.335999999999,0.2031772625074153,31.882,0.0010000000000012,2.9810000000000003,0.0,4.968,0.0,39.831,0.0010000000000029,24.776,0.0026457513110626,31.653666666666663,0.0005773502691908,41.862,0.0,98.29133333333334,0.0030550504633049,-0.3991970333333333,6.431433225475332e-06,-0.3510137333333332,4.9652123149852695e-06,0.0481832999999999,3.758989225795949e-06,-0.3751053666666666,5.424327915374577e-06,6324.146752000001,0.0164542932696866,124.59181266666668,0.0001933399424147,-1056.355180815838,1.0658730215814095e-05,-1053.2173242329775,0.0,-3.1378565828607257,1.0658730206454535e-05,-5.708887464116607,0.0003090641575651,-1.5731201493480358,0.0078453539018841,-0.5968492005299405,0.0250761299142289,5.951704962152707,0.0007734525618317,0.0651786451284433,2.7332135147207387e-06,0.0121184296288341,6.047255338852655e-07,0.0102185426189531,4.486708630761598e-07,-76.56218514005728,0.0001428969477101,910.446694628538,0.0150017968280577,-3248.2916407920875,0.0298826656783853,1358.061090322202,0.0150307825168548,-0.3533000655499649,7.603492506319391e-06,-0.0650493220104061,1.458276154663527e-06,0.2882507435395587,6.228234243761283e-06,7.843706282752348,1.3111350496199992,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][N][=N][C][=N][N][=N][N][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][#C][H],InChI=1S/C7H3ClN6/c8-4-1-2-6-5(3-4)9-10-7-11-12-13-14(6)7/h1-3H,[H]c1c(Cl)c([H])c2nnc3nnnn3c2c1[H]
297898,[H]c1c(Cl)c([H])c2oc(-c3nn([H])c(Cl)c3Cl)nc2c1[H],286.9419947880001,0.0,21.0,0.0,17.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-49.95657157247234,1.0759588551395094e-05,-44.53954960848999,0.0,-5.417021963982343,1.075958855372792e-05,-49.817673497043,9.950095266719472e-06,-49.874550979752,9.009530878655966e-06,2.6780000000000004,0.0430348695826997,0.327,0.2744212090928833,-0.4616666666666666,0.0980068024849975,2.7473333333333336,0.0005773502691897,9.723666666666666,0.3666392413985899,1.8916666666666668,1.2206188321230071,-4.215333333333333,1.7009836369975262,-1.7163333333333333,0.7863436483709481,-0.8113333333333334,2.893969995237223,-5.508666666666667,1.4730941359374603,0.0362036766666666,2.6705883871034888e-05,0.0047392693333332,3.061003484685305e-06,0.004191597,2.174419462753213e-06,7037.950333333333,0.3565337758656394,888.752,0.0,1481.254,0.0,9407.956333333334,0.3565337758665853,46.04,0.0043588989435435,2.9810000000000003,0.0,4.968,0.0,53.989,0.0043588989435421,42.779,0.0026457513110664,34.07266666666667,0.0005773502691893,42.857,0.0,119.70833333333331,0.0020816659994629,-0.3989815333333333,1.4768999063346922e-05,-0.2926451,2.162313575777577e-05,0.1063364333333333,2.535829910173681e-05,-0.3458133333333332,1.3497160195165772e-05,11301.146138666663,0.0921256709081557,167.08151766666666,0.0010997837666124,-2002.4175620693477,1.563744353799739e-05,-1998.500844076225,0.0,-3.916717993122423,1.5637443669727753e-05,3.002007893385058,0.0482163418627202,0.3615294055999185,0.3139826347566878,-0.5386265881920642,0.1068854942590376,3.0834658329265934,0.0015368950528169,0.0313218133469304,2.5774649797710977e-05,0.0046860229268971,3.1497201956449057e-06,0.0040770486297011,2.143051750825085e-06,-121.0356352756136,0.0001317390402887,1427.1369488484168,0.1529907413663799,-5587.705422320095,0.3054731427363653,2279.198321799663,0.1526248661296129,-0.3028168398486475,3.9888175678873584e-05,0.0011356915641379,3.71781994343112e-05,0.3039525314127856,5.9357908095694426e-05,8.270973913285875,2.8935632220066667,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][O][C][Branch1][#C][C][=N][N][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][C][Ring1][=N][=C][Ring2][Ring1][Ring1][H],"InChI=1S/C10H4Cl3N3O/c11-4-1-2-5-6(3-4)17-10(14-5)8-7(12)9(13)16-15-8/h1-3H,(H,15,16)",[H]c1c(Cl)c([H])c2oc(-c3nn([H])c(Cl)c3Cl)nc2c1[H]
297909,[H]c1c(Cl)c([H])c2oc(N([H])[H])nc2c1[H],168.00904046,0.0,16.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.02495206894067,1.0688815622867743e-06,-27.98226882713,0.0,-4.04268324181067,1.0688815644130608e-06,-31.906431711652,6.975547515577322e-06,-31.950222506763662,1.3935839885683751e-05,-3.7616666666666663,0.1677388843808534,0.8716666666666666,0.6891968755974834,0.4136666666666667,0.5141715018681349,3.948333333333333,0.005033222956847,5.23,1.5028363184325828,-5.300333333333334,3.026974947589314,-1.3403333333333336,1.350069010581805,-6.525666666666667,2.3531919457055204,0.7526666666666667,0.5873468594734574,-3.89,0.1540486936004327,0.1077679666666666,2.695038651547153e-05,0.0175911933333333,1.6680627486208486e-06,0.0151255233333333,7.259017380695905e-07,3763.784,2.6953829041530075,888.752,0.0,1481.254,0.0,6133.79,2.695382904152758,28.800666666666668,0.0105987420637236,2.9810000000000003,0.0,4.968,0.0,36.74966666666667,0.0105987420637233,20.499,0.0153948043183381,30.411,0.0,41.256,0.0,92.16566666666668,0.0155349069303088,-0.3813883,5.606852949739242e-05,-0.2486534333333333,5.768061488344929e-05,0.1327348333333332,2.3459184413667e-06,-0.3150208666666667,5.6868298139993886e-05,4570.379020333334,0.0211670787390572,106.45090766666664,0.0005105686372312,-914.0636797806272,1.5781434170939483e-05,-911.1093225740776,0.0,-2.954357206549389,1.5781434138280576e-05,-3.490342412756915,0.1481053166335957,0.8706580578596896,0.6172785369781096,0.4524571128393481,0.4601930302457686,3.681721782249295,0.0035008183916353,0.104749362050909,2.855088508854494e-05,0.0165397728258173,1.8023417494568972e-06,0.0142883627742094,1.1367181335678925e-06,-63.79542619154547,6.352243580480566e-05,644.5478673886613,0.0024231567063844,-2530.273237253401,0.0047414741038846,1035.4643073784655,0.0024669464285468,-0.2858863262344121,5.3975699560443e-05,0.0462986865780505,5.124632970850626e-05,0.3321850128124627,5.472423181308726e-06,9.039219257645048,3.611900643766665,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][O][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][Branch2][=C][Ring1][=C][H],"InChI=1S/C7H5ClN2O/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)",[H]c1c(Cl)c([H])c2oc(N([H])[H])nc2c1[H]
297939,[H]c1c(Cl)c([H])c2onc(OC([H])([H])[H])c2c1[H],183.008706112,0.0,18.0,0.0,12.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-35.76868924482533,0.0053165112104956,-31.330830751528,0.0,-4.43785849329734,0.0053165112104908,-35.633530516267335,0.0053001676567384,-35.680702452241,0.0054731842175916,1.1216666666666666,0.3996114779799666,-2.123,1.3119264461089273,-1.6343333333333332,0.59362642573704,3.0043333333333333,1.1645172104066706,1.161333333333333,0.673789531926204,-4.532666666666667,4.690384348146038,-2.486666666666667,1.4748577332520358,-2.6833333333333336,2.1885498242748174,-2.5243333333333333,1.0202868877591895,1.3253333333333333,2.106020971722108,0.0826587833333333,0.0130863758364962,0.0146299766666666,0.0010491160662831,0.0123980866666666,0.0004032858749489,4571.747333333334,48.419690564204366,888.752,0.0,1481.254,0.0,6941.753333333333,48.41969056420493,32.07333333333333,0.0568008215902975,2.9810000000000003,0.0,4.968,0.0,40.022333333333336,0.0568008215903027,26.70566666666667,0.4342376461493589,31.066000000000003,0.0640858798800493,41.51,0.0,99.28166666666668,0.3711621388737429,-0.4054191333333333,0.0005130791004644,-0.2776493666666667,0.0021948901711323,0.1277697666666666,0.0027079626314507,-0.3415342666666667,0.000840853146116,5350.825556333333,5.696908528016271,114.277618,0.0751545926141593,-973.1096403573224,0.0053534760070954,-969.8641776266078,0.0,-3.245462730714621,0.0053534760071943,1.0249994814905443,0.3669542363279693,-2.1269468020339706,1.3002476553345084,-1.618562256720109,0.5925585193388615,2.9500843620688,1.1888372397198217,0.0771550589174016,0.0164678254135358,0.0134270205597936,0.0012172739983625,0.0113604746107386,0.000419261347113,-68.930783371762,0.0032133526239638,744.8148789070729,2.700630376178608,-2810.2388429489934,5.182913131560404,1161.2540361362965,2.4851087745993587,-0.3217979762717749,0.0022538778865888,0.0127414868650285,0.0028659653360171,0.3345394631368035,0.0051198420001946,9.103287147200817,3.4767942286733318,[H][C][=C][Branch1][C][Cl][C][Branch1][C][H][=C][O][N][=C][Branch1][#Branch2][O][C][Branch1][C][H][Branch1][C][H][H][C][Ring1][#Branch2][=C][Ring1][S][H],"InChI=1S/C8H6ClNO2/c1-11-8-6-3-2-5(9)4-7(6)12-10-8/h2-4H,1H3",[H]c1c(Cl)c([H])c2onc(OC([H])([H])[H])c2c1[H]
298110,[H]c1c(Cl)nc(-c2nc([H])n([H])n2)c([H])c1[H],180.02027384,0.0,17.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.77113408514967,8.854540299942479e-06,-29.426310199311995,0.0,-4.344823885837673,8.85454030019508e-06,-33.646055999053665,1.372062414380242e-05,-33.692411123379,9.38288917885889e-06,2.9726666666666666,0.1612988943958804,-3.790333333333333,0.157620853104319,-0.8073333333333333,1.9368676602528456,5.1370000000000005,0.0,19.104,0.2565365471039156,2.809,1.0189028412954788,-12.793666666666669,0.895966703250368,-0.503,1.129323691418895,-1.812,4.344621847756143,-6.31,1.122282050110399,0.0641294066666666,1.7445851464841074e-05,0.0159693333333333,4.310003866974278e-06,0.01278763,1.2062752588032433e-06,4179.181666666666,2.8032249879977096,888.752,0.0,1481.254,0.0,6549.187999999999,2.8026508879985887,29.59466666666667,0.0020816659994652,2.9810000000000003,0.0,4.968,0.0,37.54366666666667,0.0020816659994632,24.912333333333336,0.0115902257671429,31.189000000000004,0.0,41.461000000000006,0.0,97.56233333333334,0.0115902257671367,-0.3824149666666667,1.4176506386697924e-05,-0.2782909666666666,6.137526646245857e-05,0.104124,7.305648499619642e-05,-0.3303529666666667,2.546945883472751e-05,5375.838872666667,0.0916273956430888,115.33168,0.0017835809485365,-948.2797737019235,1.633902369059597e-05,-945.1774764271044,0.0,-3.102297274818852,1.6339023645901915e-05,2.7770643935170667,0.1485929448255435,-3.4872103144363025,0.1445788851089871,-0.743402384704639,1.7836243099239752,4.751305205392447,0.001075496488665,0.0565341487051843,0.0005810961227849,0.01528663157375,2.5090319006882144e-05,0.0120392969400715,4.283275869363568e-05,-67.36533274192118,0.0002748616692172,715.9245513640491,0.0182602738945149,-2717.520351233586,0.0368250373497657,1120.6891050829695,0.0187934044792403,-0.317230381639088,3.674609522814527e-05,0.0155266386560327,5.765745244997691e-05,0.3327570202951209,9.031772860412236e-05,9.054784382058653,2.8333598136,[H][C][=C][Branch1][C][Cl][N][=C][Branch1][=C][C][N][=C][Branch1][C][H][N][Branch1][C][H][N][=Ring1][#Branch1][C][Branch1][C][H][=C][Ring1][#C][H],"InChI=1S/C7H5ClN4/c8-6-3-1-2-5(11-6)7-9-4-10-12-7/h1-4H,(H,9,10,12)",[H]c1c(Cl)nc(-c2nc([H])n([H])n2)c([H])c1[H]
298320,[H]c1c(Cl)nc2c(c1[H])n([H])c(=S)n2[H],184.981445808,0.0,15.0,0.0,11.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.493849566307,8.789319896887584e-07,-27.780163773134,0.0,-3.713685793173004,8.789319892488563e-07,-31.388529154567333,8.881100485200609e-07,-31.43314908686767,1.4271437025260797e-06,2.652333333333333,0.0051316014394465,-2.574666666666667,0.004618802153517,1.232,0.0235159520326095,3.8966666666666665,0.0005773502691896,-21.35766666666667,0.0125033328890065,-7.737666666666667,0.0030550504633033,12.734,0.0155884572681204,-4.492,0.0245560583156174,-2.628,0.0234307490277197,8.623333333333333,0.0162583311976754,0.0999262366666666,6.650596464480357e-06,0.0135604333333333,4.822171018679264e-07,0.0119401133333333,3.225419869307063e-07,3811.172666666667,0.5078487307585875,888.752,0.0,1481.254,0.0,6181.179,0.5080108266557571,28.290000000000003,0.0019999999999988,2.9810000000000003,0.0,4.968,0.0,36.239,0.0019999999999997,21.388,0.0043588989435383,30.979,0.0,41.543,0.0,93.91066666666669,0.0041633319989305,-0.3628706,1.0541821474494544e-05,-0.2908888,2.299999999948177e-06,0.0719817999999999,1.2681088281395502e-05,-0.3268796999999999,4.243819034722188e-06,5368.790329333334,0.0115843097483947,117.15805666666668,0.0001348122150788,-1253.028625356348,7.493726802014476e-06,-1250.3263960718507,0.0,-2.702229284497056,7.493726959561322e-06,2.292441331968316,0.0048890329818187,-2.665951639857129,0.0054422200224124,1.1779149290543105,0.0228759310890771,3.708160313758526,0.0009694425038918,0.0820354713015403,6.900985158863428e-06,0.0136470461725158,5.069143321275001e-07,0.0117005918070582,2.356211963761713e-07,-77.39128749642497,4.774083068648703e-05,723.2439705385583,0.0046997231635265,-3155.8243610431323,0.0093278274446753,1256.9505371407934,0.0046803490308619,-0.283424195749162,7.295473217606735e-06,0.0059470765712641,3.919087648159297e-06,0.2893712723204262,4.5991899409605806e-06,7.874197439620046,1.9587255525199996,[H][C][=C][Branch1][C][Cl][N][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][H][N][Branch1][C][H][C][=Branch1][C][=S][N][Ring1][=Branch2][H],"InChI=1S/C6H4ClN3S/c7-4-2-1-3-5(9-4)10-6(11)8-3/h1-2H,(H2,8,9,10,11)",[H]c1c(Cl)nc2c(c1[H])n([H])c(=S)n2[H]
298502,[H]c1c(Cl)sc(-c2nnnn2[H])c1[H],185.976694776,0.0,14.0,0.0,11.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.667277410342,4.2275612827589e-07,-28.199208799112,0.0,-3.46806861123,4.227561279683724e-07,-31.575075437576,6.67997083554819e-06,-31.62103804310033,5.206552014641222e-06,3.1283333333333334,0.632528523731012,-3.818333333333333,1.3973583410612085,-0.0803333333333333,3.6177176967438096,5.888333333333333,0.0005773502691892,-10.602666666666666,2.329475978269219,8.342,2.2549405757136927,4.068,1.844235071784505,-1.3676666666666666,6.11373742757516,1.164,2.214569709898517,6.534666666666666,1.5259050866070711,0.1109023333333333,1.1057275131486332e-05,0.0137364666666666,2.2312851304421256e-06,0.0122226866666666,1.731020893384383e-06,3982.034,4.269561921321735,888.752,0.0,1481.254,0.0,6352.040333333333,4.2700863379248135,27.177000000000003,0.0095393920141684,2.9810000000000003,0.0,4.968,0.0,35.126,0.0095393920141715,24.338,0.0230651251893409,30.83966666666667,0.0005773502691908,41.559,0.0,96.73666666666666,0.0231156512634437,-0.395638,5.369357503453666e-06,-0.3014431333333333,7.878028518188755e-06,0.0941949,9.1804139340224e-06,-0.3485406,4.978955713775826e-06,5102.252555666667,0.0356912773143413,113.35523566666666,0.0005714948235352,-1268.9436204008364,1.8048184651677772e-05,-1266.5482204708255,0.0,-2.395399930010853,1.804818460762048e-05,3.240326702728772,0.6280743713859421,-3.8024396233403066,1.3847089237215475,-0.0626335686517705,3.5828134059334604,5.921245800859988,0.0010770750643392,0.0772934548419721,0.0024980380459545,0.013293978206167,1.3039738991071729e-05,0.0113440320085785,6.221477266887639e-05,-78.17912917259527,0.0004664927331472,730.6863939060295,0.0414746872887435,-3191.8758961536564,0.0829488334085826,1270.431150954528,0.0419542321185858,-0.3202930702656811,1.5393300232218017e-05,-0.0129222172712315,1.4480593886376471e-05,0.3073708529944495,1.243871624472195e-05,8.363991229173163,2.5631751018600006,[H][C][=C][Branch1][C][Cl][S][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][H][=C][Ring1][N][H],"InChI=1S/C5H3ClN4S/c6-4-2-1-3(11-4)5-7-9-10-8-5/h1-2H,(H,7,8,9,10)",[H]c1c(Cl)sc(-c2nnnn2[H])c1[H]
298524,[H]c1c(Cl)sc(C(=O)C([H])([H])Cl)c1[H],193.935991108,0.0,14.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-31.269956739472,0.0004964070461713,-28.212823374633988,0.0,-3.057133364838008,0.0004964070461725,-31.17598086614733,0.0005144472842203,-31.22415198908,0.0005100348659628,1.407,0.7380731671047254,-1.5503333333333336,2.27520028422408,0.5106666666666667,1.1166630348199649,3.027,0.4503376511019259,3.301,1.6432884713281477,0.1606666666666664,6.258692701621747,1.0040000000000002,2.0788912910491497,-0.8766666666666666,1.6575600542162363,0.2310000000000001,4.602656081003663,-4.305,1.785701822813652,0.0626950566666666,0.006812121617942,0.0152182966666666,0.0014168049489726,0.0127764599999999,0.0006581868901003,4527.913333333333,8.926222624007103,888.752,0.0,1481.254,0.0,6897.919333333334,8.926222624006407,28.819333333333333,0.0041633319989338,2.9810000000000003,0.0,4.968,0.0,36.76833333333334,0.0041633319989309,28.425333333333334,0.0198578280114747,31.26833333333333,0.0288675134594822,41.691,0.0,101.38466666666666,0.0094516312525052,-0.4137434,9.015636416804256e-05,-0.3148475999999999,0.0003115122630009,0.0988957666666666,0.0002214237867378,-0.3642955,0.0002008315961197,5278.627896666666,2.8711046362045938,114.857189,0.0305032569900267,-1624.090318968362,0.0014518561386035,-1621.7244751102207,0.0,-2.365843858141489,0.0014518561386032,0.7293512276103412,0.5764856503750562,-1.3731016185664635,2.0924981036092603,0.534192235701338,1.0975477746890774,2.521021643594544,0.6604951660903078,0.054168508874313,0.0079461833998495,0.0145729125575002,0.0017272853806602,0.0121790182792693,0.0004464493887535,-89.57036977812662,0.0012036713688218,747.8368672319666,6.2368015592746175,-3721.9693924161857,12.463711578144476,1439.619260436536,6.229327089738475,-0.3264123104192805,4.408572455701876e-05,-0.0196364360832831,0.0001908870041412,0.3067758743359973,0.0002347498279599,8.34780102690656,2.6910922650733333,[H][C][=C][Branch1][C][Cl][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][=C][Ring1][N][H],"InChI=1S/C6H4Cl2OS/c7-3-4(9)5-1-2-6(8)10-5/h1-2H,3H2",[H]c1c(Cl)sc(C(=O)C([H])([H])Cl)c1[H]
298754,[H]c1c(Cl)sc(C(=O)N([H])[H])c1[H],160.970212428,0.0,13.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.516650050076333,0.0017300358794004,-24.542826029587,0.0,-2.973824020489335,0.0017300358794017,-27.425991358827336,0.0017020440699585,-27.470826486918337,0.0015036464971811,-0.023,0.5738109444756173,-1.8763333333333332,3.8590097607201432,-0.6516666666666667,2.6794850873504283,4.196666666666666,1.3775610089333004,2.918333333333333,0.8420655160575886,0.2890000000000003,11.81564340186348,-2.6940000000000004,1.4408875736850535,0.4193333333333331,5.4915750321135866,-0.733,2.086925250218608,-0.2236666666666668,1.983073708497325,0.1182316333333333,0.0002742234551115,0.0219534099999999,9.846868080765692e-05,0.0185193233333333,8.0092512342498e-05,3909.098333333333,56.31830352854509,888.752,0.0,1481.254,0.0,6279.104666666666,56.318599736972274,26.272333333333336,0.0791222682519482,2.9810000000000003,0.0,4.968,0.0,34.221333333333334,0.0791222682519448,23.336,0.4287061930973235,29.89733333333333,0.010969655114605,41.13,0.0,94.36333333333332,0.4177371581908061,-0.4028125666666666,0.0018835494533814,-0.2859456333333333,0.0016530915169261,0.1168669333333333,0.0002341163030063,-0.3443791,0.0017682434023629,3934.925297333333,7.695877152410197,99.85029133333336,0.0926018260367075,-1180.689955407414,0.0002777097388054,-1178.460142714862,0.0,-2.229812692551832,0.0002777097388367,-0.1196822654419111,0.3697450520035431,-1.6502197734891155,3.517567129940645,-0.5721487039914225,2.410136550173803,3.7830361654935616,1.2037687032347888,0.0925072353719547,0.0170815835538239,0.0191658108204657,0.0004250229065971,0.01584226166639,0.0007662661038811,-69.99474204307982,0.000468107651105,570.6893099806995,0.4598201334782905,-2756.5054057580705,1.016509793921372,1075.126110634684,0.5570002046195746,-0.3199968606954423,0.0008650470950252,0.0083876936826224,0.0007221162963197,0.3283845543780648,0.0001465553780181,8.935803463003273,3.180112869706666,[H][C][=C][Branch1][C][Cl][S][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][=C][Ring1][O][H],"InChI=1S/C5H4ClNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)",[H]c1c(Cl)sc(C(=O)N([H])[H])c1[H]
298818,[H]c1c(Cl)sc(Cl)c1C(=O)C([H])([H])Cl,227.897018756,0.0,14.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-35.310469689217,0.0005659476045083,-32.301865745658986,0.0,-3.008603943558008,0.0005659476045071,-35.22462995491867,0.0004672148401253,-35.275809246637,0.0006320521740562,0.8380000000000001,0.55240293264971,-0.5020000000000001,1.5194512167226693,-0.0416666666666667,1.3112705034939711,1.9503333333333333,0.2481941444380455,-0.2716666666666668,4.387848713587711,2.183,3.262722329589204,-1.66,5.698141100394057,0.0916666666666666,3.1167934377069866,0.3626666666666667,2.0028742679792293,1.9316666666666664,3.934848705265977,0.0267171933333332,0.00649750294505,0.0161524566666666,0.0021575084427722,0.0106700733333333,0.0003855402282944,5318.766666666666,12.393685260378424,888.752,0.0,1481.254,0.0,7688.772666666667,12.393685260378415,32.723333333333336,0.042158431343365,2.9810000000000003,0.0,4.968,0.0,40.67233333333333,0.042158431343365,33.28733333333333,0.22267988982693,32.25300000000001,0.1255985668708032,42.175,0.0,107.716,0.347823230966541,-0.4114934666666667,0.0011598774820356,-0.3133092666666666,0.000280908104784,0.0981842333333333,0.000880732793379,-0.3624013333333333,0.0007198302461923,6550.629436333333,4.08828683134246,127.43144033333331,0.0398947988381073,-2083.5305376178408,0.0004761153509372,-2081.2106319045547,0.0,-2.319905713286213,0.0004761153510983,0.7420624003678848,0.7125426086046859,-0.44759356141641,1.4373286655846604,-0.0163592134023904,1.2298955282994666,1.855540175074367,0.2205130375590834,0.0247031830296529,0.0047276915259524,0.0148943437123257,0.0014985339964186,0.0100864467175766,0.0003250970288914,-110.04405392771974,0.0002888526242068,969.3934342667982,6.507275165237073,-4798.780225212514,12.927465759155314,1855.9080127257948,6.419646277802791,-0.3216879121846754,0.0013627299681729,-0.0123304731957231,0.0004857891662468,0.3093574389889522,0.0008824986893156,8.418049015303975,2.6717304469266665,[H][C][=C][Branch1][C][Cl][S][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl],"InChI=1S/C6H3Cl3OS/c7-2-4(10)3-1-5(8)11-6(3)9/h1H,2H2",[H]c1c(Cl)sc(Cl)c1C(=O)C([H])([H])Cl
298822,[H]c1c(Cl)sc(Cl)c1C([H])([H])c1nc([H])n([H])c1[H],231.962874552,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.37875692407968,0.0005472695197916,-34.030423017417995,0.0,-4.348333906661675,0.0005472695197914,-38.24141858567933,0.0004608046219377,-38.294553670060665,0.0005915167500922,-2.4973333333333336,1.2399856181961684,-2.213666666666667,0.9892630253543968,1.1136666666666666,0.6248754542573531,3.775,0.3187365683444557,-1.7293333333333332,4.941195233274368,6.2876666666666665,6.223645582239828,1.55,4.710307739415759,-6.932666666666667,7.603567079557682,-1.0599999999999998,4.3919201950855165,0.1793333333333333,3.2397964956665617,0.0285841933333333,0.0069947918191775,0.0117731966666666,0.0012019052794764,0.0091053963333333,1.0762709200443922e-05,5899.738,5.778813286480141,888.752,0.0,1481.254,0.0,8269.744,5.7788132864804,38.068,0.0242693221990241,2.9810000000000003,0.0,4.968,0.0,46.017,0.024269322199021,36.955666666666666,0.2635608721592278,32.654666666666664,0.1244199876761498,42.222,0.0,111.83233333333334,0.3442823453697979,-0.3831286333333333,0.0010837018286103,-0.2646125666666666,0.0019187141536282,0.1185160666666666,0.0030021378388297,-0.3238706,0.0004180039353882,8441.936834666667,3.48887037242127,145.770954,0.032516120017624,-1735.6748417132876,0.0009622830607214,-1732.3938134698292,0.0,-3.2810282434587257,0.0009622830605052,-2.1343724935382,1.2425175501409145,-2.271025658639169,1.0334011158468557,1.438498273289995,0.8455193205434695,3.733674483498188,0.2995898453021396,0.0271607824688062,0.0051572017863718,0.009849667963079,0.0006252300078622,0.0078707256725266,6.059577499305046e-05,-101.16668527455334,0.0008051686445561,1047.4885643899954,4.989115026896145,-4468.398426900049,9.925312140580225,1786.413429698467,4.937958313029502,-0.2965090295177988,0.0007027000219947,0.0393770227225019,0.0035640546460662,0.3358860522403009,0.0028620807419268,9.139929721931724,3.2249880964933326,[H][C][=C][Branch1][C][Cl][S][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][H][Branch1][C][H][C][N][=C][Branch1][C][H][N][Branch1][C][H][C][=Ring1][#Branch1][H],"InChI=1S/C8H6Cl2N2S/c9-7-2-5(8(10)13-7)1-6-3-11-4-12-6/h2-4H,1H2,(H,11,12)",[H]c1c(Cl)sc(Cl)c1C([H])([H])c1nc([H])n([H])c1[H]
298857,[H]c1c(Cl)sc(S(=O)(=O)N([H])N([H])[H])c1[H],211.94809708,0.0,16.0,0.0,11.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-36.059936206414,0.0034592468226713,-32.66290040421499,0.0,-3.3970358021990137,0.003459246822673,-35.95024663050734,0.0033736003238222,-36.00189396734867,0.0031096400952633,1.0666666666666669,2.04912770059197,0.1166666666666667,2.7674992923817223,-0.2456666666666667,1.6231051516563346,3.2913333333333337,0.2341246106955295,7.417666666666666,5.765001850245438,-1.0633333333333332,3.4566181931670346,-3.283,4.684971824888598,0.5693333333333334,9.705980081029082,2.3913333333333333,1.8250274883774584,-4.134666666666667,2.8584440406160363,0.0580559099999999,0.0012520038645307,0.0138954166666666,0.0006205100959962,0.0128009099999999,0.0002329946022979,5686.894333333334,22.33198982028525,888.752,0.0,1481.254,0.0,8056.900333333334,22.331989820285266,35.782000000000004,0.0598080262172197,2.9810000000000003,0.0,4.968,0.0,43.731,0.0598080262172232,35.32633333333334,0.5978104493343479,31.42633333333333,0.0414286535302957,41.948,0.0,108.701,0.557066423328491,-0.4071773666666666,0.0048501229678569,-0.2900828,0.0042172010350468,0.1170945666666666,0.0010234896449565,-0.3486300333333333,0.0045157896234582,6369.655057666667,3.597322677521948,126.00423566666666,0.0282314208876103,-1670.9847977074817,0.0043023000723633,-1668.6355606143034,0.0,-2.3492370931785445,0.0043023000724551,0.9239168758570154,1.940866210826821,0.0810273809620038,2.6095309981383674,-0.1318144778444888,1.6809086005289509,3.1176138782617286,0.3730111135124764,0.0521360442605859,0.0026422415534966,0.0132185733789898,0.0005780959139099,0.0121845786320377,0.0004607481807708,-96.21808653826372,0.0016936387424298,960.8036293772024,4.403436342271526,-4209.828710849169,9.137503993159742,1674.266323111087,4.741705077249371,-0.3324000700178742,0.0049207148213497,0.0062527099986,0.0047322829684826,0.3386527800164743,0.0003461523219376,9.21521625814029,3.1863070913933327,[H][C][=C][Branch1][C][Cl][S][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][N][Branch1][C][H][H][=C][Ring1][=C][H],"InChI=1S/C4H5ClN2O2S2/c5-3-1-2-4(10-3)11(8,9)7-6/h1-2,7H,6H2",[H]c1c(Cl)sc(S(=O)(=O)N([H])N([H])[H])c1[H]
298957,[H]c1c(Cl)sn(C([H])([H])C(=O)OC([H])([H])[H])c1=O,206.975691732,0.0,18.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-38.83123026302733,0.0007029781477745,-34.65830182957599,0.0,-4.172928433451345,0.0007029781477746,-38.701495476956666,0.0008119222193063,-38.75497643584968,0.0008392697694691,-0.4213333333333333,0.3395531377168136,0.8370000000000001,2.371966905334052,-1.2793333333333334,2.436975653003808,3.1663333333333337,0.6492159373685564,4.248,4.351744937378569,3.4996666666666663,6.248017072106424,1.766333333333333,5.392872178471629,1.5376666666666667,3.770179615526737,0.5853333333333334,4.1959590481001285,-6.014666666666667,1.3388922037764406,0.0525249433333333,0.0174011666684516,0.0137814666666666,0.0016760004204156,0.0122312966666666,0.0010119124565066,6153.527666666666,25.964145284089728,888.752,0.0,1481.254,0.0,8523.534,25.963568244754534,37.22266666666667,0.0140118997046551,2.9810000000000003,0.0,4.968,0.0,45.171666666666674,0.0140118997046595,39.064,0.0437149859887854,31.619333333333334,0.0972848052541254,41.877,0.0,112.56033333333332,0.0600527545857261,-0.3953274333333333,0.0011721913211303,-0.2859493,0.0011670905363338,0.1093780999999999,2.625433297576875e-05,-0.3406383666666666,0.0011695702900353,5973.453937000001,4.816639307064692,119.20649233333332,0.0495238040373832,-1370.229157463071,0.0018110257260469,-1367.216586620492,0.0,-3.0125708425794078,0.001811025726104,-0.3094369526923009,0.0923327815259219,0.8642207127340577,2.100324085999227,-1.2370642073551652,2.5247623768424545,3.045775152987021,0.6622892314965408,0.0511479871820465,0.0159576210910938,0.0120442170537135,0.0020023273257075,0.0108338434265763,0.0014529669880312,-86.29522127750278,0.0003259451628273,911.8776452959248,3.966613205514184,-3695.491593760341,7.6934724577548925,1499.6890107133324,3.725253291975098,-0.3100866424472082,0.0003357202325136,0.0171360810848338,0.000925869308466,0.3272227235320421,0.0012431994008771,8.904188419119812,2.976331230339999,[H][C][=C][Branch1][C][Cl][S][N][Branch2][Ring1][Branch1][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][O][C][Branch1][C][H][Branch1][C][H][H][C][Ring1][S][=O],"InChI=1S/C6H6ClNO3S/c1-11-6(10)3-8-5(9)2-4(7)12-8/h2H,3H2,1H3",[H]c1c(Cl)sn(C([H])([H])C(=O)OC([H])([H])[H])c1=O
298964,[H]c1c(Cl)sn(C([H])([H])C([H])([H])[H])c1=O,162.985862492,0.0,15.0,0.0,9.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-28.55444961157033,9.419583650164796e-06,-25.329791557459,0.0,-3.224658054111337,9.419583650164796e-06,-28.44035026850267,1.081236901466565e-05,-28.48611921118833,6.98386762574748e-06,-0.6116666666666667,0.1842615894138909,1.4420000000000002,2.188898581478822,-0.9293333333333336,1.7502269376664654,2.9293333333333336,0.0105039675043924,7.794999999999999,0.4745640104348414,-0.588,0.598605880358688,-6.172,5.874199775288546,-0.6376666666666666,1.1863512689474958,-1.0773333333333337,5.020496024630767,-1.6223333333333336,6.208611787938858,0.07837966,0.0004975233144285,0.0259522533333333,8.310451030680804e-05,0.0204738133333333,2.1948358328887904e-05,4150.451666666667,3.4858464299698384,888.752,0.0,1481.254,0.0,6520.458,3.4860560810176366,27.187,0.0052915026221282,2.9810000000000003,0.0,4.968,0.0,35.136,0.0052915026221282,25.122,0.0200748598998848,30.040000000000003,0.0036055512754633,41.167,0.0,96.32866666666666,0.0176162803489698,-0.3893260333333333,6.994521665814973e-06,-0.2790345999999999,2.3859798825638067e-05,0.1102914666666666,2.909593327831601e-05,-0.3341803,9.903534722503028e-06,4178.709482333334,0.09528417287415,100.830856,0.0014241274521616,-1181.875387649339,6.430207093903581e-05,-1179.4651282135203,0.0,-2.41025943581864,6.430207088242265e-05,-0.5505905185640841,0.1859267606873282,1.4356492179956415,2.1663658408153306,-0.9271595507243016,1.740763240873173,2.8975545325746803,0.0053025131345179,0.0768253173895181,0.0010339458021332,0.0193972904565748,0.0003659232673818,0.0161815421353577,0.0001310163529271,-70.43035087163585,0.0001397910801069,608.1629132577954,0.0452729051716495,-2831.9611848240725,0.0915406359834516,1112.3604419128933,0.0461219067824897,-0.3046704632365152,1.6985954649887344e-05,0.0221457001573728,6.745424717433377e-05,0.3268161633938882,8.413157688820523e-05,8.89312534857645,3.0011852160533325,[H][C][=C][Branch1][C][Cl][S][N][Branch1][S][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][C][Ring1][=N][=O],"InChI=1S/C5H6ClNOS/c1-2-7-5(8)3-4(6)9-7/h3H,2H2,1H3",[H]c1c(Cl)sn(C([H])([H])C([H])([H])[H])c1=O
299085,[H]c1c(F)c(=O)n([H])c(=O)n1[H],130.017855556,0.0,12.0,0.0,9.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-28.830595047969336,1.1061058627627449e-06,-25.719835964816,0.0,-3.110759083153333,1.1061058629156076e-06,-28.747224092200668,2.62875482202431e-06,-28.787408757264,3.57224758891566e-06,-2.23,0.001732050807569,3.775,0.0017320508075689,-0.0599999999999999,0.0081853527718724,4.385000000000001,0.001,-18.122666666666667,0.0055075705472861,-0.8153333333333334,0.0194250697124446,9.891333333333334,0.0049328828623166,-0.3073333333333333,0.0375410886008029,-0.0036666666666666,0.0138684293751431,8.231333333333334,0.0005773502691903,0.1057997666666666,1.4702834193860445e-05,0.04756961,3.1457749442709508e-06,0.0328152766666666,2.8965554255589845e-06,2803.818333333333,1.620161205971095,888.752,0.0,1481.254,0.0,5173.824666666666,1.6202226184484338,21.367,0.0062449979983982,2.9810000000000003,0.0,4.968,0.0,29.316000000000003,0.0062449979983982,15.421,0.0129999999999994,28.671000000000003,0.0,40.483,0.0,84.57600000000001,0.0129999999999981,-0.4298121999999999,2.1410511437131357e-05,-0.2961409333333333,4.393931421101639e-05,0.1336713,3.5019565959632246e-05,-0.3629765666666666,2.97926724771876e-05,2051.494986333333,0.0042361947941389,68.45848400000001,6.1024585214431606e-05,-513.5068402282192,3.819237253587066e-06,-511.3125397920425,0.0,-2.194300436176756,3.819237235026343e-06,-1.5776802226762283,0.0012707851780389,3.627701020249848,0.0003742200934652,-0.0495458083706213,0.007768681817022,3.9562337300371,0.0008148845442228,0.1021981332595232,1.432332793517942e-05,0.046633493490639,2.667422381716819e-06,0.0320218333047528,2.655518217060988e-06,-44.90010706420148,0.0002185250745282,441.9671771521577,0.0138033545168181,-1578.716666928918,0.0274093864735077,668.147238636415,0.0138218287916746,-0.3309626693828943,3.332423059243462e-05,0.0147650742910456,5.038651880140476e-05,0.3457277436739399,6.55588625797946e-05,9.40773592420905,3.637383212820001,[H][C][=C][Branch1][C][F][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][#Branch2][H],"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",[H]c1c(F)c(=O)n([H])c(=O)n1[H]
299646,[H]c1c(F)c(F)c(S(=O)(=O)N([H])[H])c(F)c1F,228.982062216,0.0,17.0,0.0,14.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-47.557549188476,0.0010130734702423,-43.70508130938301,0.0,-3.852467879093003,0.0010130734702457,-47.45354444057333,0.0009148636422766,-47.507322576953335,0.0008358829223006,-1.6196666666666666,1.4116254224592772,-0.095,3.907470153436876,-0.309,2.933859403584296,4.424666666666667,0.7779796484056212,8.130666666666668,7.999685389647104,0.8959999999999996,9.258963062892086,-8.044333333333332,11.819271649866304,-1.8936666666666664,10.036950599327136,-7.420333333333335,4.001598722177593,-0.0863333333333336,5.399716134514233,0.0285381433333333,1.3123388789994198e-06,0.0185806933333333,8.471876789314962e-05,0.01210899,5.041014481232914e-05,6568.602999999999,20.288287088859576,888.752,0.0,1481.254,0.0,8938.609666666665,20.28858359603555,42.483,0.1446962335377095,2.9810000000000003,0.0,4.968,0.0,50.432,0.1446962335377095,39.117666666666665,0.1582540152202571,31.897666666666662,0.0089628864398335,42.17100000000001,0.0,113.18566666666668,0.166896175310682,-0.4492224666666666,0.0002808354025641,-0.3127407666666665,0.001096766312089,0.1364816333333333,0.0013776299660406,-0.3809816333333333,0.0004079960824975,5251.681275,2.6493390105686028,109.94654733333334,0.0209131553413932,-1232.0713552463749,0.0002575908805067,-1229.2016646600016,0.0,-2.869690586373281,0.000257590880425,-1.3895027630836263,1.3309930036671789,-0.0850266222760064,3.452955111008328,-0.2676726736119648,2.5678387102581914,3.895295507777208,0.7366413984788914,0.0279682567428058,3.555316329073781e-05,0.0184488404359852,9.064500884637716e-05,0.0120583052869367,6.501649072283252e-05,-88.72570426373612,0.0021379249623821,1114.5697390423973,0.803020761826016,-3913.975784805496,1.7276024777127974,1656.069657911118,0.9220984660754452,-0.3488619503470784,0.0019713014051863,0.0024903271407124,0.0018786667199493,0.3513522774877908,0.0001037244300448,9.560787363631272,3.7138563172866657,[H][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][C][Branch1][C][F][=C][Ring1][#C][F],"InChI=1S/C6H3F4NO2S/c7-2-1-3(8)5(10)6(4(2)9)14(11,12)13/h1H,(H2,11,12,13)",[H]c1c(F)c(F)c(S(=O)(=O)N([H])[H])c(F)c1F
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301152,[H]c1c(F)c([H])c2c([H])c([H])c(N([H])[H])nc2c1[H],162.059326444,0.0,19.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.42227674093767,3.674473334889314e-07,-28.725034976633,0.0,-4.697241764304672,3.674473327018035e-07,-33.273296610229,7.886682469483152e-06,-33.31803405004267,2.4279686278516927e-05,-4.381,0.0395094925302767,-0.8633333333333333,0.029771350881902,0.0186666666666667,0.7148778450430069,4.504,0.0095393920141688,-0.7083333333333334,0.1859605692971855,3.611666666666667,0.0557882902886737,3.254,0.1449793088685417,1.8513333333333333,3.277275901313976,-0.2203333333333333,0.4570003646971557,-2.546,0.0413279566395437,0.0921281466666666,8.32083128860748e-06,0.01972124,1.3892443989489048e-07,0.0162468566666666,1.8556220879557362e-07,4170.606,5.752069801384433,888.752,0.0,1481.254,0.0,6540.6123333333335,5.751727508613235,32.63666666666666,0.0189032625050091,2.9810000000000003,0.0,4.968,0.0,40.58566666666667,0.0189032625050091,22.63566666666667,0.0366924152016928,30.382,0.0,41.14,0.0,94.15766666666669,0.0366924152016881,-0.3671687666666667,7.255793087823612e-05,-0.2703513999999999,6.939459633137079e-05,0.0968173333333333,6.3105731382801984e-06,-0.3187600666666666,7.095014681690528e-05,5025.836688666666,0.068082261605545,112.56897966666668,0.000832711434615,-555.9462955121231,2.303988087930228e-06,-552.3596494061584,0.0,-3.5866461059648223,2.3039881027844966e-06,-3.338696681003896,0.034147106122833,-1.1764721227557975,0.0252659237265128,0.0010969872570797,0.6377727133716199,3.578171839699238,0.0079331064705302,0.0882750507555549,0.0006098050523109,0.0189153156938377,2.0996891788308625e-05,0.0158086921367368,5.069134869735376e-06,-52.40850158308897,0.0001793365804883,642.8162923849432,0.0093155258231047,-2030.872670317209,0.0203520277571726,884.5283180998135,0.0112199101145623,-0.2810116499285185,0.0001069637857906,0.0128882846346277,6.318522004106875e-05,0.2938999345631463,4.537624910462196e-05,7.997428679371601,2.634535184266666,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][O][=C][Ring1][P][H],"InChI=1S/C9H7FN2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,(H2,11,12)",[H]c1c(F)c([H])c2c([H])c([H])c(N([H])[H])nc2c1[H]
301159,[H]c1c(F)c([H])c2c([H])c([H])n([H])c2c1[H],135.048427412,0.0,16.0,0.0,10.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.848054044582,1.688871526998321e-07,-23.932431680053,0.0,-3.915622364529008,1.6888715278737908e-07,-27.721876312457667,3.742406129137564e-06,-27.761841121168,1.5712555366874049e-06,3.7496666666666663,0.0011547005383791,2.597,0.0,-0.2389999999999999,0.0113578166916005,4.5680000000000005,0.0009999999999995,-4.884666666666667,0.0060277137733417,-1.1929999999999998,0.0045825756949557,6.009,0.0019999999999997,0.2029999999999999,0.0251197133741609,-0.1919999999999999,0.0278747197295326,-1.1246666666666665,0.0049328828623162,0.1186063333333333,4.0426888741714585e-06,0.0343824,1.5326773959294982e-06,0.02665537,1.1200000000018362e-06,2816.719333333333,1.0714197745671268,888.752,0.0,1481.254,0.0,5186.725333333333,1.0714197745674467,24.243333333333336,0.0046188021535139,2.9810000000000003,0.0,4.968,0.0,32.193000000000005,0.0043588989435364,14.429,0.0070000000000004,29.086666666666662,0.0005773502691893,40.597,0.0,84.113,0.0069999999999933,-0.3759431,1.0210288928300504e-05,-0.2423245333333333,1.1327106132346337e-05,0.1336185333333333,9.152231057688146e-06,-0.3091337999999999,9.82445927263049e-06,3531.8389023333334,0.0149652245669076,94.69219866666668,0.0002926043973231,-462.5701746740385,3.5803933028288485e-06,-459.53664050060144,0.0,-3.033534173437014,3.5803932747761257e-06,3.1456128232260343,0.0008090207293218,2.2892613061861824,0.0004171029860517,-0.2047569964200777,0.0108141792396472,3.89584402863456,0.0009568872346392,0.1180365593173695,5.761088124432299e-06,0.0330254583103714,1.4259701314678016e-06,0.0258053793602116,1.105025695963043e-06,-43.61279334916687,0.000207946854092,484.1742520416004,0.0109618139294794,-1588.7223903453123,0.0215022012975001,685.5984532098046,0.0107413306163092,-0.2884257280687147,1.3250610039163651e-05,0.0447902145123361,4.055770493816545e-06,0.3332159425810509,1.1614341659981596e-05,9.067272299950009,3.6359473579466655,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][C][Branch1][C][H][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][Branch2][=C][Ring1][=C][H],"InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",[H]c1c(F)c([H])c2c([H])c([H])n([H])c2c1[H]
301163,[H]c1c(F)c([H])c2c([H])nn([H])c2c1[H],136.04367638,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.10407736481633,1.835114657622251e-07,-24.351476706031,0.0,-3.75260065878534,1.8351146632004682e-07,-27.98957446165433,4.201305244542844e-06,-28.029322556710337,4.427724687750911e-06,-0.951,0.0,2.3703333333333334,0.0011547005383791,0.4026666666666667,0.0040414518843273,2.5860000000000003,0.0017320508075689,-11.951333333333332,0.0035118845842838,1.7443333333333333,0.0058594652770822,9.807333333333334,0.0025166114784235,-0.5846666666666667,0.0056862407030773,1.6776666666666664,0.0066583281184794,2.1436666666666664,0.0030550504633038,0.1209602999999999,1.1692305162001972e-05,0.0342683399999999,2.082210364005776e-06,0.0267032566666666,1.839193663955304e-06,2710.8016666666667,1.7893558431272654,888.752,0.0,1481.254,0.0,5080.808,1.7896334820291824,23.063666666666663,0.0118462370959462,2.9810000000000003,0.0,4.968,0.0,31.012666666666664,0.0118462370959462,13.969333333333331,0.0090737717258778,29.06866666666667,0.0005773502691903,40.619,0.0,83.657,0.0088881944173192,-0.3938882333333333,1.7750023474146175e-05,-0.2667672333333332,1.1338577218214736e-05,0.1271209666666667,1.3493084648562658e-05,-0.3303277333333332,1.328319740621062e-05,3261.1128270000004,0.0150301682955902,90.26101966666666,0.000241226725986,-478.5738695922278,4.824010630717991e-06,-475.7584648995764,0.0,-2.815404692651479,4.824010597106714e-06,-0.2464912989110378,0.0006872604982843,2.003286301321653,0.0019888846878053,0.3769277423132908,0.0044360959904409,2.0532907728650063,0.001530581236113,0.1193641656184144,1.2175413073942211e-05,0.03405346260697,1.927984525089901e-06,0.0264947676548451,1.7650494125953715e-06,-44.45643582300733,0.0001616086653,486.8496720575422,0.0143481134918069,-1616.009510552957,0.0286100774056246,695.049275424979,0.0143703920887974,-0.3051409570483288,2.938861028424853e-05,0.0234610168418315,1.0328680389353789e-05,0.3286019738901603,3.0461819083046135e-05,8.94171975231471,3.459139472353334,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][C][Branch1][C][H][=N][N][Branch1][C][H][C][Ring1][#Branch1][=C][Ring1][=N][H],"InChI=1S/C7H5FN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)",[H]c1c(F)c([H])c2c([H])nn([H])c2c1[H]
301196,[H]c1c(F)c([H])c2c(c([H])nn2[H])c1[H],136.04367638,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.10449064117133,3.080780008694512e-07,-24.351476706031,0.0,-3.753013935140336,3.080780031246017e-07,-27.98994549845933,8.260247658107425e-06,-28.029687232091003,5.454716613335436e-06,-0.82,0.0017320508075688,0.1406666666666667,0.0011547005383792,-0.0043333333333333,0.0051316014394468,0.8330000000000001,0.001,-9.662999999999998,0.0026457513110642,-10.643333333333333,0.0047258156262533,7.838,0.0034641016151378,-0.6503333333333333,0.0125830573921179,0.2243333333333333,0.0032145502536643,1.8246666666666669,0.0005773502691895,0.1193887333333332,9.54375886811083e-06,0.0345765133333333,1.3543017881326797e-06,0.02681155,1.125033332838055e-06,2709.2993333333334,0.9112531664325232,888.752,0.0,1481.254,0.0,5079.305333333334,0.9112531664321564,23.05033333333333,0.005131601439449,2.9810000000000003,0.0,4.968,0.0,30.999333333333336,0.0051316014394453,13.956,0.0062449979983982,29.069000000000003,0.0,40.619,0.0,83.64333333333333,0.0068068592855579,-0.3958704999999999,1.487985214974712e-05,-0.2647987333333333,2.752168841723314e-05,0.1310717666666666,2.7456207555553696e-05,-0.3303346,1.7376133056597466e-05,3262.447659,0.0289227183545205,90.28229833333334,0.000413403354276,-478.5751951621007,1.889458095245827e-05,-475.7584648995764,0.0,-2.8167302625242123,1.8894580921955077e-05,-0.1466815719360523,0.0007868758290112,0.3568104722141008,0.0010491789042137,0.0148558446611959,0.0051954333214601,0.3860937692205695,0.0009765514524034,0.1166427154746496,9.671313838635433e-06,0.0343487992196161,9.575397332704538e-07,0.0265348585151265,8.294406912111696e-07,-44.45664618521881,0.0002667849078776,487.10914349460427,0.009884563896739,-1616.482266795235,0.0193216780459664,695.2614449143352,0.0096830257437695,-0.309065824058001,2.2796833468771952e-05,0.0281189243745946,1.665416494511583e-05,0.3371847484325957,2.7475210151904373e-05,9.175269063498735,3.5666462714733336,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][=C][Ring1][=N][H],"InChI=1S/C7H5FN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)",[H]c1c(F)c([H])c2c(c([H])nn2[H])c1[H]
301226,[H]c1c(F)c([H])c2c(c1F)N([H])C(=O)C2=O,183.013184776,0.0,16.0,0.0,13.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-39.170167008816335,5.629005824453117e-07,-34.906537253235,0.0,-4.263629755581334,5.629005848671144e-07,-39.06421247234933,6.124953126971938e-08,-39.11101153491267,3.561847948937103e-06,2.6043333333333334,0.0011547005383791,-2.8403333333333336,0.0011547005383794,0.353,0.0,3.870333333333333,0.0011547005383791,-13.843666666666666,0.0080208062770111,7.547,0.007,0.5163333333333333,0.0075718777944003,-1.2223333333333333,0.0561456439390745,1.5806666666666669,0.0390042732701601,13.327333333333334,0.0119303534454475,0.0444385566666666,1.3448172118665362e-06,0.0212618766666666,8.775724091665248e-07,0.0143811566666666,4.868606919168952e-07,4559.47,0.698016475450127,888.752,0.0,1481.254,0.0,6929.476,0.6980164754499174,32.83533333333333,0.0025166114784226,2.9810000000000003,0.0,4.968,0.0,40.78433333333333,0.0025166114784226,25.84166666666667,0.0075055534994636,31.153,0.0,41.502,0.0,98.49666666666668,0.0075055534994689,-0.4168383333333332,1.1929934338955449e-05,-0.3504793,1.4075865870350458e-05,0.0663590333333333,2.2007574453668363e-06,-0.3836587999999999,1.2994999038047442e-05,4189.369586,0.0108747850094022,99.845437,0.0001411842767495,-710.7809551793308,2.934724691624104e-06,-707.5969924762899,0.0,-3.183962703041061,2.9347246108652265e-06,2.795769585770303,0.0014176594276335,-2.847767736795571,0.0009623695654048,0.3577343676051174,0.0024525224595334,4.006755313066164,0.0007405610815391,0.044437529317557,1.3495337642373774e-06,0.0212070416592793,8.370532902180128e-07,0.0143559436947314,4.285189682670801e-07,-62.47984706192403,3.950445612855303e-05,750.9837565036119,0.0075275899788085,-2463.1028466967546,0.0150903565934134,1063.8262142564593,0.007589344674083,-0.3254974528585772,6.199170243970383e-06,-0.0521862011572211,1.319202757065952e-05,0.273311251701356,1.2651072045166953e-05,7.437181794546279,1.8057221996466664,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][F][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][=Branch2][=O],"InChI=1S/C8H3F2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)",[H]c1c(F)c([H])c2c(c1F)N([H])C(=O)C2=O
301356,[H]c1c(F)c([H])c2c3c(c([H])nn3[H])n([H])c2c1[H],175.054575412,0.0,19.0,0.0,13.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.831215307122,7.098055692587907e-07,-30.93737637397599,0.0,-4.893838933146011,7.098055692587907e-07,-35.686145584157664,1.4308553096120475e-06,-35.730782759374,1.7124039457019897e-06,0.633,0.0,2.378,0.0036055512754637,0.3856666666666666,0.0145716619962629,2.490666666666667,0.0005773502691896,-17.112333333333336,0.0020816659994654,-6.764333333333333,0.0120138808606265,14.054333333333332,0.029143323992525,-0.3403333333333333,0.0328684245642125,2.286666666666666,0.0715145672806129,3.058,0.0270739727413616,0.0729722766666666,4.530412048931756e-06,0.0179736433333333,1.5275252315766293e-08,0.0144215166666666,1.8009256879004266e-07,4052.762,0.9093932042848394,888.752,0.0,1481.254,0.0,6422.768,0.9093932042853002,32.42033333333333,0.0032145502536628,2.9810000000000003,0.0,4.968,0.0,40.36933333333334,0.0032145502536701,21.75266666666667,0.0064291005073307,30.824,0.0,41.37,0.0,93.94666666666666,0.0064291005073256,-0.3744673999999999,3.340658617680666e-06,-0.2542046,8.046738469717121e-06,0.1202627333333333,8.994628026401826e-06,-0.3143359666666667,4.235957192081425e-06,5437.266484,0.0192144532317127,116.633413,0.000304891784083,-609.9965597531624,6.192130067008816e-06,-606.3795733090948,0.0,-3.616986444067644,6.192130089833506e-06,-0.0280599156229268,0.0004449203203949,2.004750553687525,0.0025140162929114,0.3493911066420914,0.0136936031197726,2.035194248345975,0.0001428680967637,0.0708933701043898,3.266072555208159e-06,0.0179495471498206,1.006975452440607e-07,0.0143230802097674,1.0312355071994717e-07,-57.05389496104964,0.0001158051326608,735.4586176974884,0.0052993978289754,-2288.4109078503448,0.0102467798985163,1000.0197641635156,0.0050639599282712,-0.2839625321994182,1.3287265096366223e-05,0.0294697222335709,1.850081308100339e-06,0.3134322544329891,1.4577268956424548e-05,8.52893044827784,3.272517341826666,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][C][=C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][N][Branch1][C][H][C][Ring1][O][=C][Ring1][P][H],"InChI=1S/C9H6FN3/c10-5-1-2-7-6(3-5)9-8(12-7)4-11-13-9/h1-4,12H,(H,11,13)",[H]c1c(F)c([H])c2c3c(c([H])nn3[H])n([H])c2c1[H]
301398,[H]c1c(F)c([H])c2nc(-c3nc4sc(Br)nn4c3[H])sc2c1[H],353.9044784480002,0.0,23.0,0.0,19.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-52.60396128316967,4.7465023585220295e-06,-46.68408086215101,0.0,-5.919880421018664,4.746502359041625e-06,-52.455170759752,1.0916012809696997e-05,-52.51513654623434,1.7761218051920234e-05,0.88,0.0190525588832576,0.044,1.4596208411775984,-2.282666666666667,0.3062945205734724,2.734,0.0026457513110644,-15.102333333333334,0.1976166322284981,-0.0316666666666662,6.901508554898221,10.132,1.709685058716956,10.928333333333333,1.4748234922638477,-0.3029999999999999,4.1070344532277785,4.97,1.9069902988741187,0.0430350266666666,5.325996651645215e-05,0.0025100749999999,4.7589599701740404e-07,0.0023718146666666,3.275215005665609e-07,7897.949333333334,4.414389236727457,888.752,0.0,1481.254,0.0,10267.956,4.41402809234467,52.30733333333333,0.0028867513459455,2.9810000000000003,0.0,4.968,0.0,60.25633333333334,0.0028867513459526,47.63366666666667,0.0597689997685514,35.098333333333336,0.0011547005383827,43.477,0.0,126.20833333333331,0.0603434613966896,-0.4028248333333333,7.20023147776833e-06,-0.3145180999999999,2.327036742298533e-05,0.0883067999999999,2.9165561883877177e-05,-0.3586714666666666,9.157146571561316e-06,15118.804355333334,0.1521098083661045,197.335804,0.0018945017814655,-4109.622779472821,6.150215770548119e-06,-4105.294232122667,0.0,-4.328547350152804,6.150215397015798e-06,3.229699680564858,0.0164365201753811,0.0197261929949357,1.3696770041852764,-2.184040898724707,0.2950802864510982,4.063279680409853,0.0084073505725444,0.042589297162739,5.314300315435992e-05,0.0021089289008842,4.377068505023537e-07,0.0020094802129158,3.2463658696910493e-07,-175.00561130994365,0.0004428905385884,1861.762782985829,0.0465349355166438,-9390.739507368897,0.0943146228223561,3594.3724636257225,0.0482141078123307,-0.2995764505811513,2.100166423127457e-05,-0.0122726250517843,3.950431862203364e-05,0.2873038255293669,6.049661132660857e-05,7.817939318009816,2.4029516575199987,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][N][=C][Branch1][P][C][N][=C][S][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=Ring1][=Branch2][H][S][C][Ring1][#C][=C][Ring2][Ring1][Branch1][H],InChI=1S/C11H4BrFN4S2/c12-10-16-17-4-7(15-11(17)19-10)9-14-6-3-5(13)1-2-8(6)18-9/h1-4H,[H]c1c(F)c([H])c2nc(-c3nc4sc(Br)nn4c3[H])sc2c1[H]
301426,[H]c1c(F)c([H])c2nc(N([H])[H])c3nnc([H])n3c2c1[H],203.060723412,0.0,21.0,0.0,15.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.702931540658,3.23608153454187e-06,-36.14902469653399,0.0,-5.553906844124007,3.23608153454187e-06,-41.54683611896901,9.001678553517654e-06,-41.596055321206,4.9985441132133246e-05,-0.023,0.01,-0.7853333333333333,0.0025166114784235,-0.0186666666666666,0.1019133618979049,0.7906666666666666,0.0005773502691895,-11.697666666666665,0.0695149863938221,25.270333333333337,0.066785727018079,5.907666666666667,0.1229403649471291,-1.6983333333333337,0.5625765133147077,2.0386666666666664,0.4676497977475595,5.789666666666666,0.0839662630663847,0.0444667466666666,3.885052552199211e-06,0.0148705733333333,1.2100550951639287e-06,0.0111440166666666,5.776965754906183e-07,5307.692,11.495203043008749,888.752,0.0,1481.254,0.0,7677.698333333334,11.494831200732316,39.2,0.0226053091109101,2.9810000000000003,0.0,4.968,0.0,47.149,0.0226053091109145,30.017666666666667,0.1003709785412759,31.761,0.0,41.812,0.0,103.59066666666666,0.100370978541276,-0.3838739333333333,1.950034187730078e-05,-0.2836481333333333,4.150967758650162e-05,0.1002257666666666,5.273901149367139e-05,-0.3337610333333333,1.8899029957452968e-05,6892.399065666667,0.0228226514743391,130.30033866666665,0.0002743161193448,-719.4035735256797,1.6347176145113284e-05,-715.4244066136265,0.0,-3.979166912053151,1.6347176120226538e-05,0.7617390767175606,0.0088803836328811,-0.5847913673526379,0.0026581857355194,0.0396996773700184,0.0877917724650449,0.9638429834694232,0.0029189673734307,0.0444803794398634,4.575770146553693e-06,0.0148703991761397,1.1894820489090634e-06,0.011144777884409,5.465556281993252e-07,-66.71404960310524,0.0003595152189684,940.513466979507,0.0219563490424572,-2844.398937853968,0.0431231484226139,1251.2081192049598,0.0215277267910707,-0.2989890493091134,1.989430042886804e-05,0.0029397769796657,5.155904323385809e-05,0.3019288262887791,3.16653943257458e-05,8.215906063674485,2.727283427073333,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][=N][N][=C][Branch1][C][H][N][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][Ring1][H],"InChI=1S/C9H6FN5/c10-5-1-2-7-6(3-5)13-8(11)9-14-12-4-15(7)9/h1-4H,(H2,11,13)",[H]c1c(F)c([H])c2nc(N([H])[H])c3nnc([H])n3c2c1[H]
301540,[H]c1c(F)c([H])c2sc(-c3nc4sc(Br)nn4c3[H])nc2c1[H],353.90447844800013,0.0,23.0,0.0,19.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-52.60517087650367,0.0018755372805653,-46.684080862151006,0.0,-5.921090014352669,0.0018755372805654,-52.45634810891834,0.0018320454366186,-52.516234466317336,0.0017763349948755,-1.0526666666666666,0.1370924262435141,0.1713333333333334,0.8143097281337938,-0.0973333333333333,0.343594722505066,1.269,0.3221676582154081,-18.380666666666663,0.6272848900884913,5.3660000000000005,3.2249832557704856,8.080666666666668,1.6971203060871474,-2.4806666666666666,2.796562234840007,0.4206666666666667,3.436074843965616,10.300333333333334,2.0528614988189853,0.04884056,0.0004353506729063,0.0024695886666666,2.2582839354991683e-06,0.0023507639999999,3.0234485278153726e-06,7896.021666666667,10.55645690245295,888.752,0.0,1481.254,0.0,10266.028,10.555893282900708,52.27966666666666,0.0422532050066431,2.9810000000000003,0.0,4.968,0.0,60.22866666666667,0.0422532050066431,47.56733333333333,0.1077234112592688,34.99766666666667,0.0109696551146024,43.477,0.0,126.04166666666669,0.1190979988636826,-0.4035691666666667,0.001169378644124,-0.3136655333333333,0.000386085953297,0.0899036666666666,0.0007859064151241,-0.3586173333333333,0.0007770870886414,15122.205463666667,3.804686136166637,197.36038666666664,0.0096267497283966,-4109.62550112951,0.0045461894338879,-4105.294232122668,0.0,-4.331269006841467,0.0045461894332316,-3.2551348782808662,0.1475355024576697,-0.2504216481518549,0.685904797468239,-0.3360743705487453,0.6741693887756854,3.376179502768416,0.0787052626722399,0.0471196969155233,0.0018006797725224,0.0020890837232037,2.7417806654178263e-06,0.0020006176258522,7.813518749347317e-07,-175.0060137371776,0.0013359188533421,1861.668386133823,1.2146943225444484,-9390.58729541384,2.4940769583277915,3594.312333649032,1.2761692637462465,-0.2957541578339302,0.0011725333015625,-0.0091160251672423,0.0005004550218557,0.2866381326666877,0.0006739410304129,7.799824883246307,2.4464046351333337,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][S][C][Branch1][P][C][N][=C][S][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=Ring1][=Branch2][H][=N][C][Ring1][#C][=C][Ring2][Ring1][Branch1][H],InChI=1S/C11H4BrFN4S2/c12-10-16-17-4-7(15-11(17)19-10)9-14-6-2-1-5(13)3-8(6)18-9/h1-4H,[H]c1c(F)c([H])c2sc(-c3nc4sc(Br)nn4c3[H])nc2c1[H]
301598,[H]c1c(F)c([H])c2sn([H])c(=O)c2c1[H],168.999762968,0.0,15.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.003284091184,2.872549544791135e-07,-28.266233601594,0.0,-3.7370504895900023,2.872549537721125e-07,-31.89849008135233,2.5611501426259e-06,-31.942244351520333,3.986565995902491e-06,0.4183333333333333,0.0011547005383792,-1.958,0.0034641016151378,-0.516,0.0117898261225516,2.0686666666666667,0.0011547005383791,-0.714,0.0115325625946707,-13.315,0.0147309198626561,-3.510666666666667,0.023094010767585,-3.030333333333333,0.0519647316295708,-1.2126666666666666,0.0416213086451319,4.2250000000000005,0.0170000000000001,0.0645272566666666,4.335254702248946e-06,0.0248486666666666,9.767462993675573e-07,0.0179401466666666,6.213962772129497e-07,3723.6746666666672,0.9013580494639468,888.752,0.0,1481.254,0.0,6093.6810000000005,0.900948389199024,28.207666666666668,0.0041633319989298,2.9810000000000003,0.0,4.968,0.0,36.156666666666666,0.0041633319989305,20.414666666666665,0.0072341781380689,30.407666666666668,0.0005773502691913,41.266000000000005,0.0,92.08866666666664,0.0072341781380686,-0.3892684666666666,2.315951928118024e-05,-0.2821017666666667,1.7265090018089972e-05,0.1071667,2.3377125571813608e-05,-0.3356850999999999,1.6693411874191594e-05,4396.898656666667,0.0158871542242531,105.491187,0.0002262763796802,-896.5048663819471,2.636871012091683e-06,-893.6821634997891,0.0,-2.822702882158069,2.636871103136628e-06,-0.1276741825251867,0.0024886829141412,-2.3074690077384905,0.0037105033249518,-0.5704587582653103,0.0131861519470734,2.380391999218366,0.0006334229402046,0.0610412309407285,3.691347519611632e-06,0.0246806554813262,1.121315564753669e-06,0.0175747236756276,5.318520964657631e-07,-64.26455735091595,0.0001239128083355,662.785235863715,0.0113086768060868,-2545.1676806638734,0.0225162243433427,1050.149190306819,0.0113311342976651,-0.3004561661343234,2.436626013499611e-05,0.0173390838074558,5.755373357682437e-06,0.3177952499417793,2.118605492384084e-05,8.647653664265734,2.9161559403800004,[H][C][=C][Branch1][C][F][C][Branch1][C][H][=C][S][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][=N][H],"InChI=1S/C7H4FNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)",[H]c1c(F)c([H])c2sn([H])c(=O)c2c1[H]
301826,[H]c1c(I)c([H])c2c(=O)n([H])c([H])nc2c1[H],271.94466078000016,0.0,17.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.424046784197,1.26798220557407e-07,-29.072670326924,0.0,-4.351376457273003,1.2679821825752228e-07,-33.29957991716,8.714696323340993e-06,-33.346997532184,6.926730159651439e-06,-4.071666666666666,0.0025166114784239,-3.0033333333333334,0.0011547005383794,-0.9216666666666667,0.0028867513459481,5.144,0.0019999999999995,2.2870000000000004,0.0079372539331937,-6.936333333333334,0.0133166562369592,-8.435333333333332,0.0314695620136881,-1.855,0.0605061980296233,-3.8973333333333335,0.0667108187128094,6.148333333333333,0.0236924741918887,0.0569922166666666,9.781085488500236e-06,0.009114178,5.260228131932539e-07,0.007857606,5.723801184535018e-07,4264.911,0.7025752628724966,888.752,0.0,1481.254,0.0,6634.917,0.7025752628724966,30.689000000000004,0.0,2.9810000000000003,0.0,4.968,0.0,38.638000000000005,0.0,24.76933333333333,0.0080208062770109,32.348,0.0,42.682,0.0,99.79866666666668,0.0075055534994694,-0.4050619666666666,9.752093792288278e-06,-0.2882436333333333,1.769783414242026e-05,0.1168183666666666,1.589538717159858e-05,-0.3466528,1.1849472562098424e-05,6794.9512700000005,0.0148376624504037,133.634501,0.0001950410213104,-789.8755746708406,1.583035932353857e-05,-786.6752014382332,0.0,-3.2003732326071863,1.5830359254908126e-05,-2.2276898104091085,0.0017571753885732,-1.83538311053933,0.0028814199903155,-0.546462752080556,0.0087061777225458,2.9376710711300262,0.0014472191498039,0.0541830980533988,1.0438045855746123e-05,0.0059666461544438,4.967887365606146e-07,0.0053747812133022,5.027600605832258e-07,-62.33539973171239,0.000420385777074,781.0836730247274,0.0372257454394616,-2736.256291595391,0.073915778627763,1227.6419686652664,0.0371251446362359,-0.3076215702585424,2.60014538073308e-05,0.006689560587434,1.8451253921022172e-05,0.3143111308459765,1.4971461011801994e-05,8.552845905902206,3.1787913027133325,[H][C][=C][Branch1][C][I][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)",[H]c1c(I)c([H])c2c(=O)n([H])c([H])nc2c1[H]
301833,[H]c1c(I)c([H])c2c([H])nn([H])c2c1[H],243.94974616,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.182303267612337,2.1012496604984105e-07,-23.511767005183,0.0,-3.670536262429337,2.1012496558830926e-07,-27.06909595934833,3.0308655516066646e-06,-27.112348323537,7.552366254101836e-07,-2.1750000000000003,0.0017320508075689,3.158333333333333,0.0011547005383791,0.2336666666666666,0.0064291005073286,3.842333333333334,0.0015275252316517,-16.549333333333333,0.00665832811848,7.353666666666666,0.008504900548116,11.199666666666667,0.0040414518843273,1.0523333333333331,0.0225018517756503,0.0903333333333333,0.0231804515342848,5.349666666666667,0.0100166528008778,0.1129939999999999,2.2252190903410064e-05,0.0117096933333333,3.112881837354579e-06,0.0106101499999999,2.426252253992731e-06,3168.7996666666672,0.3859356595770868,888.752,0.0,1481.254,0.0,5538.806333333334,0.3855182658887157,24.430666666666667,0.0015275252316521,2.9810000000000003,0.0,4.968,0.0,32.37966666666667,0.0015275252316524,17.554000000000002,0.004999999999999,31.12033333333333,0.0005773502691877,42.358,0.0,91.032,0.0050000000000096,-0.3931482333333333,6.047589051273954e-06,-0.2720716333333333,4.209908946017612e-06,0.1210766333333333,5.70116947066494e-06,-0.3326099666666666,4.340890845559747e-06,5405.339886999999,0.0054567474740112,120.35034666666668,0.0001049873008298,-676.6206377101634,3.0477409099548777e-06,-673.9004224827668,0.0,-2.720215227396731,3.047740867392111e-06,-0.3107500606815384,0.0005467760937405,2.007684490363732,0.0002047877147078,0.1152943930929094,0.0056974533436284,2.034865403804984,0.0003157246575419,0.1093796499595924,2.50181259881031e-05,0.0072700926633553,1.9055381315682428e-06,0.0068169907231514,1.6100329669079922e-06,-52.51242430673856,0.0002545848145965,595.2685626290416,0.0373391775385581,-2211.518411966735,0.0745066199996327,992.1496065179076,0.0374238428602907,-0.3016973543877378,4.241895499195391e-06,0.02095801662773,2.3951091605056943e-06,0.3226553710154679,6.601434920234249e-06,8.779904362850305,3.294664700286667,[H][C][=C][Branch1][C][I][C][Branch1][C][H][=C][C][Branch1][C][H][=N][N][Branch1][C][H][C][Ring1][#Branch1][=C][Ring1][=N][H],"InChI=1S/C7H5IN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)",[H]c1c(I)c([H])c2c([H])nn([H])c2c1[H]
303917,[H]c1c(N([H])[H])c(C(=O)N([H])[H])nn1[H],126.054160812,0.0,15.0,0.0,9.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-27.363183612116,0.0082105011572003,-23.724985664568,0.0,-3.638197947548005,0.0082105011571999,-27.24325829413267,0.0082736557090422,-27.285531742478,0.0081293945374854,-3.535333333333334,1.9437197157340695,0.3593333333333333,3.05014923132186,-0.5446666666666665,4.098587602251943,5.609666666666667,1.4414257987608423,1.4060000000000004,8.118774599654802,-5.754666666666668,5.795128155039657,3.814666666666667,7.411452309320579,-0.2333333333333331,9.49708599167836,3.9643333333333337,2.2554805105195066,-5.2203333333333335,3.201462842722578,0.09228604,0.0001144982196368,0.0516342433333333,0.0018139211245898,0.0344763933333333,0.0005766346949614,3517.203666666667,43.23655932579883,888.752,0.0,1481.254,0.0,5887.21,43.236163520830594,26.034666666666663,0.2604502511677302,2.9810000000000003,0.0,4.968,0.0,33.98366666666667,0.2604502511677315,19.904,0.3548647629731628,28.676666666666662,0.0181475434517546,40.391,0.0,88.972,0.3699026899064183,-0.3628589333333333,0.0076412283726723,-0.2388173333333333,0.0032270398143395,0.1240416666666666,0.0099976429073724,-0.3008381333333332,0.0030680284505417,2758.3847726666663,1.3164509409434242,81.180287,0.037077273807552,-449.7904580950917,0.0093826896340776,-447.27370057239074,0.0,-2.516757522700857,0.009382689634109,-3.364735766708664,1.7585350196734983,0.3856813264722378,2.7344426731099745,-0.443839357293899,3.628253278601053,5.139578220996551,1.2695404395569885,0.0860561315860318,0.0052669601724212,0.0509639428312028,0.002068352516651,0.0333817313680625,0.0004744005725896,-41.72688331154837,0.0062605192760305,442.787182892205,1.0860182292918483,-1489.2629275388308,2.3072158002120493,638.4188300517463,1.2178660643449737,-0.2822894991433417,0.0083173802001754,0.0629140044134282,0.0060048210786638,0.34520350355677,0.0131008576013125,9.393470616684692,3.375347408333333,[H][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][=N][N][Ring1][=N][H],"InChI=1S/C4H6N4O/c5-2-1-7-8-3(2)4(6)9/h1H,5H2,(H2,6,9)(H,7,8)",[H]c1c(N([H])[H])c(C(=O)N([H])[H])nn1[H]
303973,[H]c1c(N([H])[H])c([H])c2c([H])nn([H])c2c1[H],133.063997224,0.0,17.0,0.0,10.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.309661698233,1.1184579097936745e-07,-23.124926430944,0.0,-4.184735267289006,1.1184578975373234e-07,-27.17059983449233,2.305686810952696e-06,-27.21122845174267,2.7407946845621875e-06,2.482333333333333,0.0361155552820849,-1.516333333333333,0.0412956817758627,0.3369999999999999,1.0911993401757536,3.0613333333333337,0.001527525231652,0.0296666666666666,0.2164308973629535,7.905,0.1196620240510741,3.983333333333333,0.1365955099310852,1.7396666666666665,4.234603916936427,0.4356666666666666,0.4094402683338966,-4.013000000000001,0.3446795613319711,0.1205231,9.179869280116618e-06,0.0352025133333333,2.088117174235092e-06,0.0272608399999999,7.571657678471681e-07,3092.588333333333,0.835311518736114,888.752,0.0,1481.254,0.0,5462.594666666667,0.8350798365029048,26.093333333333334,0.0025166114784236,2.9810000000000003,0.0,4.968,0.0,34.04233333333334,0.0025166114784239,15.932333333333332,0.0068068592855542,29.024999999999995,0.0,40.553,0.0,85.50999999999999,0.0062449979984083,-0.3512022666666666,2.5509671368588188e-05,-0.2416842,3.132538906377247e-05,0.1095180666666666,5.958467364460913e-06,-0.2964432666666666,2.8432434530500854e-05,3859.116503666666,0.0095656782998279,98.88716166666666,0.0001549720404849,-434.7412297669398,2.769791610128347e-06,-431.6713957298344,0.0,-3.069834037105409,2.7697916372987026e-06,2.35367249427442,0.0326025713662484,-1.5109861604182264,0.0366422745172886,0.2965170547253625,0.963012810684168,2.9207259680971283,0.0016164595673902,0.1201829994568442,0.0004475605809048,0.0341056551112405,2.8046072349875232e-05,0.0266196792953997,5.430755361037469e-06,-42.31124796604195,7.523656089573403e-05,488.7840057898624,0.004212349908055,-1556.5111609607382,0.0086347437474508,675.3053724189812,0.0044980779766572,-0.2641539490900804,2.20100977771892e-05,0.0403224903539158,2.6946187500550967e-05,0.3044764394439962,6.890684096135008e-06,8.28523018428636,2.9801399192933338,[H][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][C][Branch1][C][H][=N][N][Branch1][C][H][C][Ring1][#Branch1][=C][Ring1][#C][H],"InChI=1S/C7H7N3/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2,(H,9,10)",[H]c1c(N([H])[H])c([H])c2c([H])nn([H])c2c1[H]
303974,[H]c1c(N([H])[H])c([H])c2c(c([H])nn2[H])c1[H],133.063997224,0.0,17.0,0.0,10.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.311539356174336,7.934900811439194e-07,-23.124926430944,0.0,-4.18661292523034,7.93490082000076e-07,-27.172478388022668,2.4216255153594517e-06,-27.21309768362367,1.7973067505779332e-06,3.4150000000000005,0.0367151195013715,1.4966666666666668,0.0918495146058666,-0.3,0.984175289265078,3.828,0.0045825756949559,-3.658,0.2058227392685269,0.0313333333333333,0.2351963718541026,7.479333333333333,0.1584466261342707,-1.1,3.820904604933235,-1.023,0.947291401840004,-3.8213333333333335,0.098520725399955,0.1189505999999999,1.047043456596023e-05,0.03553736,3.145298078084561e-06,0.0273764033333333,2.101055290404929e-06,3093.1090000000004,1.3200015151505782,888.752,0.0,1481.254,0.0,5463.115000000001,1.3200015151504163,26.135666666666665,0.0057735026918945,2.9810000000000003,0.0,4.968,0.0,34.08466666666667,0.0057735026918961,15.913333333333334,0.0089628864398324,29.02433333333333,0.0005773502691877,40.553,0.0,85.49066666666668,0.0083864970836031,-0.3563491,4.196176831352044e-05,-0.2362935999999999,7.579782318777013e-05,0.1200554999999999,3.4926637398946514e-05,-0.2963213333333332,5.874430468847672e-05,3860.483998,0.0199980153267222,98.90433166666666,0.0002513490269196,-434.7444168878731,1.5708235525210513e-05,-431.6713957298344,0.0,-3.073021158038709,1.570823555086028e-05,3.247586045665551,0.0323214863402672,1.2693034504299008,0.0825055096362611,-0.2546811383178723,0.8668258818630858,3.5677664047558646,0.0040684081714958,0.1187567084153547,1.0669183805274151e-05,0.0344761429732745,2.8325582093051467e-06,0.0267399050511419,1.9222428516245027e-06,-42.312630199558924,0.0003367723239277,489.0732320420505,0.0171948629004286,-1557.0943665440009,0.0352428890872921,675.5975498966701,0.0183994720630471,-0.2702510148818369,4.4520962318512346e-05,0.0482241105906119,8.250391204232729e-05,0.3184751254724489,4.338695663729319e-05,8.666154029280996,3.2668782326999994,[H][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][=C][Ring1][#C][H],"InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)",[H]c1c(N([H])[H])c([H])c2c(c([H])nn2[H])c1[H]
304004,[H]c1c(N([H])[H])c([H])c2nc([H])n([H])c2c1[H],133.063997224,0.0,17.0,0.0,10.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,-27.333304959384662,1.980666740153683e-06,-23.124926430944,0.0,-4.20837852844067,1.980666739767262e-06,-27.194153229746,9.495693798675212e-06,-27.234643156012336,1.1400194164890776e-05,-0.4125,0.0609581823876007,2.8991666666666664,0.0252064806481719,-0.7479999999999999,0.8388399132134807,3.1185000000000005,0.0044609416046391,10.182666666666666,0.6232532925437834,11.163666666666666,0.0623591746791659,-4.091666666666667,0.1462322353883259,3.7175,2.7354584076530943,1.63,0.7040505663657973,-6.091,0.4997987595022622,0.1187583666666666,3.7707647323115353e-06,0.03609938,4.623072571355464e-06,0.0277007999999999,2.7629766557092374e-06,3054.964,3.3611343323349434,888.752,0.0,1481.254,0.0,5424.97,3.3611343323347427,25.970333333333333,0.0145143607047174,2.9810000000000003,0.0,4.968,0.0,33.919333333333334,0.014514360704718,15.6665,0.0228975981273153,28.998833333333334,0.0004082482904632,40.553,0.0,85.21816666666668,0.0225691529895739,-0.3495009833333333,9.953187261710078e-05,-0.2306211833333333,4.465532069828324e-05,0.1188797999999999,6.230788072147211e-05,-0.2900610833333333,7.057791203105276e-05,3845.965496833333,0.0686209031168531,98.56845,0.0014435754223465,-434.7657920848151,1.9834361753583944e-05,-431.6713957298344,0.0,-3.0943963549806788,1.9834361755401927e-05,-0.0048535576364724,0.0544877388268971,2.894930565629782,0.023113979370297,-0.6385323365456157,0.7502348204745214,3.0430769803316218,0.0043062388017922,0.1172952575206525,2.375906485916649e-06,0.0355612819637657,4.389934109049345e-06,0.0273131753318995,2.570233423056258e-06,-42.3288941907924,0.0004028374126719,490.2439596558344,0.0220153157576602,-1559.6632836982317,0.0440542358542582,676.9905834965311,0.022483091952527,-0.2614530391942709,0.0001066441447223,0.0531555328849113,2.7909014495731736e-05,0.3146085720791823,8.296527210711341e-05,8.560939698275464,3.2348857897199994,[H][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][N][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][#Branch1][=C][Ring1][#C][H],"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",[H]c1c(N([H])[H])c([H])c2nc([H])n([H])c2c1[H]
304010,[H]c1c(N([H])[H])c([H])c2nsnc2c1[H],151.02041816,0.0,15.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.40247176751467,4.290185240932855e-07,-23.691121402109,0.0,-3.711350365405673,4.290185226268095e-07,-27.290127147468,6.838483554091688e-06,-27.331405134938667,1.7944239425129905e-05,-3.705,0.02151743479135,0.1643333333333333,0.0846719158477788,0.3583333333333333,0.9312853125295886,3.804,0.009,4.645,0.1286429166336027,0.3799999999999999,0.2657291854501495,-3.146666666666667,0.1279856762818924,-0.9853333333333332,3.0679798456530536,-0.3633333333333333,0.7094422692040089,-1.4983333333333333,0.0210079350087849,0.1142350333333333,6.757465007927754e-06,0.0276635199999999,2.3885351159241584e-06,0.0222778566666666,1.4900111856401671e-06,3133.1666666666665,4.666935004190096,888.752,0.0,1481.254,0.0,5503.173,4.66638307471672,25.54233333333333,0.0207444771766683,2.9810000000000003,0.0,4.968,0.0,33.49133333333333,0.0207444771766678,16.427000000000003,0.0269072480941471,29.518,0.0,40.932,0.0,86.87700000000001,0.0269072480941434,-0.3673833333333333,8.896023456205492e-05,-0.2915227666666666,5.305132734751511e-05,0.0758605,3.8565398999622026e-05,-0.3294530333333332,7.062586872622527e-05,4242.623861666667,0.0411663932999608,103.83920266666668,0.0010961598119494,-793.5202806037354,2.482045393166676e-05,-790.8402392775173,0.0,-2.68004132621824,2.4820453891309997e-05,-3.81409841331992,0.0208622621367289,0.4777896289811055,0.0776848219841191,0.3643966145893465,0.8474234264905203,3.923192109482457,0.0079956624732953,0.113679918571306,5.653617384776821e-06,0.0218652213985584,2.032649388078977e-06,0.0183465784108139,1.4199586003326806e-06,-56.89994488977191,0.0003374042279957,569.0987944523482,0.0206484542561835,-2213.800697857276,0.0415583538694099,908.0885780686108,0.0213005826156812,-0.2832837826880228,9.87321151126791e-05,-0.0126420739556817,5.097621017924538e-05,0.270641708732341,6.147244795402322e-05,7.364539792999224,2.0642704097,[H][C][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=N][H],"InChI=1S/C6H5N3S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2",[H]c1c(N([H])[H])c([H])c2nsnc2c1[H]
304022,[H]c1c(N([H])[H])c([H])c2sc(N([H])[H])nc2c1[H],165.036068224,0.0,18.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-30.583358085276668,9.006522992360442e-07,-26.271383301346003,0.0,-4.311974783930668,9.006522978883514e-07,-30.441786688925664,3.373483994373828e-06,-30.486722268846,5.071278721947196e-06,-0.4076666666666666,0.0297377425729212,0.1066666666666666,1.2235343613210596,-0.8039999999999999,1.4888253759255985,1.817,0.007,18.67,0.0478852795752505,3.341333333333333,0.2488017952775529,-9.369,0.9647056545910782,-2.047333333333333,0.4474643374989043,-0.9346666666666668,0.177753574741363,-9.300666666666666,0.922278338319476,0.0888518033333333,4.130391426156651e-06,0.0216581533333333,7.990828075557457e-07,0.01742409,3.897435053977008e-07,4297.921666666666,2.3529337715568017,888.752,0.0,1481.254,0.0,6667.9276666666665,2.352933771557724,33.07966666666667,0.0125033328890084,2.9810000000000003,0.0,4.968,0.0,41.02866666666667,0.0125033328890031,23.124,0.0158745078663844,30.255,0.0,41.196000000000005,0.0,94.575,0.0158745078663881,-0.3489481333333333,7.084217199757143e-05,-0.2290996666666666,4.096880927407684e-05,0.1198484999999999,3.000316649955316e-05,-0.2890239,5.590053667006375e-05,5421.390275333333,0.0251537254961316,118.25468566666666,0.0006277677383647,-832.8361206764063,2.49147005013646e-05,-829.6433242801373,0.0,-3.192796396268818,2.491470055551197e-05,-0.209713117005136,0.0297817630675968,0.7840822759679525,1.0849023195155922,-1.273862581374701,1.3161465448677143,2.0546377720712816,0.0085373867464377,0.0861044002995943,2.3621079655214123e-07,0.0208220559398021,8.217585383253209e-07,0.0167865863026175,2.976016116377557e-07,-61.11442386902305,0.0001116168548015,660.1518446537241,0.0028986867522729,-2448.889969022709,0.0049806866398752,1017.0249368965806,0.0022232311708629,-0.2523533024630247,7.22070746963513e-05,0.0659813176315456,4.014436894191691e-05,0.3183346200945705,3.322223807525066e-05,8.662330681241395,3.2612454729,[H][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][Branch2][=C][Ring1][S][H],"InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)",[H]c1c(N([H])[H])c([H])c2sc(N([H])[H])nc2c1[H]
304026,[H]c1c(N([H])[H])c([N+](=O)[O-])c2nonc2c1Cl,213.989367636,0.0,17.0,0.0,14.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-42.65364864770433,5.419552253138443e-07,-38.148869151202994,0.0,-4.504779496501338,5.419552227485414e-07,-42.54273814406434,9.723852366521089e-07,-42.592383855658,9.43564884986938e-06,2.924333333333333,0.0207444771766688,-7.063333333333333,0.004041451884327,-0.6946666666666667,0.1373838903704991,7.677333333333333,0.0005773502691897,0.2976666666666666,0.0360185137579735,-8.182,0.0502095608425325,-10.783333333333331,0.0615331888766813,-0.6473333333333333,0.2281804841202098,-1.8423333333333332,0.1402153106238163,10.486,0.0264575131106452,0.03363912,1.420105629873273e-06,0.01720161,6.797793759758578e-07,0.0113816766666666,1.850225211523413e-07,5209.937,2.7910021497659927,888.752,0.0,1481.254,0.0,7579.943666666666,2.790502523441444,35.95,0.0052915026221299,2.9810000000000003,0.0,4.968,0.0,43.899,0.0052915026221289,30.641333333333336,0.0213853532431283,31.872,0.0,41.975,0.0,104.48833333333334,0.0213853532431285,-0.4245828333333333,2.59679289379213e-06,-0.3423033333333333,1.1386980870037664e-05,0.0822795333333333,1.0271481554928488e-05,-0.3834430666666666,6.5010255601541495e-06,5812.6787473333325,0.0049264186107992,117.18018133333334,8.200812968058161e-05,-1134.2543594254932,4.39898979016945e-06,-1131.304429778999,0.0,-2.9499296464942595,4.398989757825149e-06,3.4673073608709597,0.0181676943701193,-6.405287700723807,0.0039070413608563,-0.6406572943695947,0.1396142257592139,7.312564337819512,0.0007867239464842,0.0312224388695871,1.5732041090522903e-06,0.016778812621233,6.031013412898792e-07,0.0109138914697814,9.317490843610028e-08,-81.28677336605288,4.9834857260442027e-05,981.8998708445512,0.0022077288145904,-3502.983859950899,0.0042154502890771,1468.1253876186254,0.0020539270906179,-0.3300231157239042,7.071620816876759e-06,-0.0567016189650961,5.46756170141872e-06,0.2733214967588079,1.095222588403624e-05,7.437460576902627,2.238941293346667,[H][C][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][#C][Cl],"InChI=1S/C6H3ClN4O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H,8H2",[H]c1c(N([H])[H])c([N+](=O)[O-])c2nonc2c1Cl
304028,[H]c1c(N([H])[H])c([N+](=O)[O-])c2nonc2c1[H],180.028339988,0.0,17.0,0.0,13.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.60564087456467,1.7143529846584637e-06,-34.059826780177985,0.0,-4.545814094386677,1.7143529832493174e-06,-38.48657530149901,6.3661540024915255e-06,-38.532864256972005,8.508682882755616e-06,-3.565,0.0407798970082076,-7.467,0.0943980932010811,1.813,0.4553987263925977,8.480666666666666,0.0035118845842847,-0.4533333333333333,0.0287112057101984,5.825666666666667,0.0781430312525265,-8.773333333333333,0.2511420580733805,-0.3133333333333333,0.0938527215020072,3.345333333333333,0.5677519998496996,9.226666666666668,0.26628243151461,0.04507513,6.393965905445048e-06,0.02734244,8.087644898231558e-07,0.0170189966666666,7.324160930332468e-07,4387.282666666667,3.7850275208152766,888.752,0.0,1481.254,0.0,6757.288666666666,3.7850275208152766,32.149,0.0045825756949552,2.9810000000000003,0.0,4.968,0.0,40.098000000000006,0.0045825756949552,25.249,0.0314324672910021,30.72133333333333,0.0005773502691908,41.453,0.0,97.42333333333332,0.0312143129562958,-0.4197659999999999,9.808669634546326e-06,-0.3358823666666666,4.026267916239254e-05,0.0838836,3.096982402275008e-05,-0.3778242,2.488694436841816e-05,4618.856940000001,0.0233336351433545,104.57538433333332,0.0003497861251392,-674.8066825914211,2.7856074574875766e-06,-671.8182729846653,0.0,-2.988409606755681,2.7856074037464947e-06,-3.792913667396313,0.0386394614081677,-6.830877176487583,0.0899764838810479,1.700723085129929,0.4385608415684411,8.004632791425239,0.0030578355489441,0.0383265715615296,5.865959743917547e-06,0.0269481018951572,1.1951126533990445e-06,0.015822928515087,7.527799397524422e-07,-60.81234553610326,0.0004035786743041,787.4387446082086,0.0212051447607073,-2480.7513474164675,0.0413298046137401,1079.326664239352,0.0204954212801898,-0.3259383550049488,7.149330811648655e-06,-0.0494836834718411,3.7306019726194045e-05,0.2764546715331076,4.414954405240166e-05,7.522718648956005,2.2825901930400003,[H][C][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][#C][H],"InChI=1S/C6H4N4O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H,7H2",[H]c1c(N([H])[H])c([N+](=O)[O-])c2nonc2c1[H]
304031,[H]c1c(N([H])[H])n([H])c(=O)c2nc([H])n([H])c12,150.05416081200002,0.0,17.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.692745294782,1.0086936140593951e-06,-27.311578407298,0.0,-4.381166887484003,1.0086936137302409e-06,-31.559830876599666,4.952545149199719e-06,-31.602806333517663,7.715415551381633e-06,2.2746666666666666,0.0380306893617949,-8.246666666666668,0.0438444219181102,-2.2536666666666667,0.1586579129237912,8.847333333333333,0.0015275252316516,19.561333333333334,0.0523672925912091,4.2763333333333335,0.1721433511156711,-15.267,0.2836141745399902,4.506333333333333,0.2191468305345372,-6.662999999999999,0.2278705773021161,-4.294333333333333,0.2355086693379534,0.0653619999999999,2.3309440147717417e-06,0.0358075833333333,1.1645313792797538e-06,0.02314381,5.631163290126808e-07,3694.722,1.3615994271445628,888.752,0.0,1481.254,0.0,6064.7283333333335,1.361606526619897,29.24833333333333,0.00907377172588,2.9810000000000003,0.0,4.968,0.0,37.198,0.0085440037453169,19.76,0.0062449979983991,29.779,0.0,40.911,0.0,90.44966666666666,0.0061101009266144,-0.3571132666666667,7.024310167792343e-05,-0.2288911333333333,8.868017440974039e-05,0.1282221333333333,1.8774805813450638e-05,-0.2930021999999999,7.944186553695298e-05,3989.516438,0.0238618783209396,98.52252233333331,0.0005297983893275,-525.9513686583888,1.9781851702869573e-05,-522.8698995803144,0.0,-3.0814690780745573,1.978185165970973e-05,2.1320448771109963,0.0355183424538796,-7.625018218983132,0.0419425158361169,-2.129857883730253,0.146013418709112,8.19994142203277,0.0009287986651147,0.060120437727649,6.289450691678651e-06,0.0351546725539937,1.3969076480007286e-06,0.0221968281329846,9.939040694379956e-07,-49.27158217732282,7.899500679269396e-05,591.6810763817554,0.0080422787137356,-1887.5421099799769,0.0169982872747644,819.1894943560427,0.0090937226891708,-0.2595863613038498,7.653622747309663e-05,0.0695815666919856,0.0001145896519315,0.3291679279958354,3.939040105227859e-05,8.957120155865876,3.4891037589866665,[H][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Branch1][C][H][C][=Branch1][C][=O][C][N][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][S][=Ring1][#Branch1],"InChI=1S/C6H6N4O/c7-4-1-3-5(6(11)10-4)9-2-8-3/h1-2H,(H,8,9)(H3,7,10,11)",[H]c1c(N([H])[H])n([H])c(=O)c2nc([H])n([H])c12
304221,[H]c1c(N([H])[H])nc(C([H])([H])[H])c([H])c1[H],108.068748256,0.0,16.0,0.0,8.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-22.767113367333,4.458991560940632e-05,-19.119288662235995,0.0,-3.647824705097005,4.458991560898153e-05,-22.629798543228333,4.586750012053658e-05,-22.67025259270667,3.281430462648957e-05,1.191,0.0521152568831816,-0.0033333333333333,0.0292973263854115,-0.3066666666666667,0.9776013161475046,1.4676666666666665,0.0227229692895391,5.227333333333333,0.1757109368631714,-4.133,0.109284033600522,-0.3383333333333333,0.0588245980295091,-1.1413333333333335,2.334096042011411,0.6986666666666667,1.9633304187867449,-4.8886666666666665,0.2343978100011459,0.1208361999999999,4.0181090079780346e-05,0.0657025066666666,1.530753191514499e-05,0.0429278333333333,9.930424630037645e-07,3070.214,13.331970747042662,888.752,0.0,1481.254,0.0,5440.22,13.33197074704232,23.272,0.02233830790369,2.9810000000000003,0.0,4.968,0.0,31.221000000000004,0.0223383079036871,17.258333333333336,0.0393234450847491,27.951000000000004,0.0,39.933,0.0,85.14266666666667,0.0397156560229489,-0.3557669,0.0001502023634967,-0.2247251333333333,0.0001574509553268,0.1310417666666666,0.0002374173610614,-0.2902460333333332,9.789261122946552e-05,2829.9756426666668,0.1226140612749362,83.79102166666667,0.0019176864533353,-342.61055060903635,8.800773570822043e-05,-339.853372322936,0.0,-2.757178286100346,8.800773577922609e-05,1.2996870401233915,0.0485098866043748,0.2829227977508997,0.0293969947587292,-0.2839046423611021,0.892360741354119,1.5435651501784384,0.0196306495138533,0.1208539674136431,4.955211593765094e-05,0.0647704496094779,1.355281564885325e-05,0.0425442225081781,1.438604360724883e-06,-33.91762389982622,5.376728620276895e-05,350.9434204530806,0.0031732081317721,-1157.605670224672,0.0084449875178111,497.97613999774194,0.0053105336082448,-0.2825961680428879,0.0002302776255274,0.0607494649336059,0.0005679151164159,0.3433456329764939,0.0004505725035518,9.342915357176569,3.565829929473333,[H][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][=C][H],"InChI=1S/C6H8N2/c1-5-3-2-4-6(7)8-5/h2-4H,1H3,(H2,7,8)",[H]c1c(N([H])[H])nc(C([H])([H])[H])c([H])c1[H]
304279,[H]c1c(N([H])[H])nc(N([H])[H])nc1N([H])[H],125.070145224,0.0,16.0,0.0,9.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-26.769784316543667,0.0001771263543324,-22.956685639406995,0.0,-3.8130986771366726,0.0001771263543305,-26.638382155915,9.13343526364315e-05,-26.680354606029,3.765874642561801e-05,0.7243333333333334,0.1472967526231768,0.7996666666666666,0.5810828971268499,-1.229,1.340533848882601,1.9733333333333332,0.5740821660122649,3.544333333333333,0.509578584060725,1.0483333333333331,0.6565305273430424,3.1293333333333333,3.248185082986087,-1.7713333333333334,2.620016284936667,-5.493666666666667,3.267358770219967,-6.673666666666667,2.7403140939194057,0.06897426,1.57916148635855e-05,0.0623714666666666,5.642697345540807e-06,0.03279632,2.1425218785372952e-06,3657.663,45.8792902626011,888.752,0.0,1481.254,0.0,6027.669333333334,45.87900576879726,28.44,0.1801582637571784,2.9810000000000003,0.0,4.968,0.0,36.389,0.1801582637571756,19.143,0.2719613943191215,28.82733333333333,0.0005773502691908,40.368,0.0,88.33866666666667,0.2713841066336251,-0.3419193999999999,0.0002827585719301,-0.2014092666666666,0.0007165213209202,0.1405101333333333,0.0004337633033502,-0.2716643,0.0004996109586468,3037.216060666667,0.109779587402948,85.725466,0.0019137322174232,-429.9923094099031,1.88542601838416e-05,-427.3219305224808,0.0,-2.67037888742226,1.885426026438304e-05,0.7697454016302397,0.1294193321372949,0.895386879775114,0.5138042644057291,-1.183108022753341,1.1913640727626735,1.9456105517365083,0.4614621034720282,0.0682940769964972,5.46021984453421e-05,0.0623489817598137,5.072955017138594e-05,0.032658661784137,1.936496628171483e-06,-40.75195520778118,0.000646466646181,441.8464342181717,0.021412107111348,-1459.2885436996166,0.0539916587675338,628.2082695664261,0.0333294193022458,-0.2765692865458962,0.0005339522602676,0.0951919944254753,0.0007452725624575,0.3717612809713717,0.0002340129481538,10.116144921024384,3.8234774421866655,[H][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Ring1][N][N][Branch1][C][H][H],"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",[H]c1c(N([H])[H])nc(N([H])[H])nc1N([H])[H]
306083,[H]c1c(OC(F)(F)F)c([H])c2sc(N([H])[H])nc2c1[H],234.00746844,0.0,20.0,0.0,15.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-47.08010992616367,0.0001860226798332,-42.29751682665,0.0,-4.782593099513662,0.0001860226798381,-46.943781946976,0.0001654026574103,-46.99737959354834,0.0001638590627373,-5.939666666666667,0.3140849142084564,0.721,0.3559831456684431,0.1903333333333333,0.6991039503059137,6.021999999999999,0.2565014619841375,7.136333333333333,1.204576412409497,3.208,5.337593371548642,-3.8563333333333336,0.7957514268496999,2.544,1.378,-0.0313333333333333,0.3153305144341938,-3.28,0.5010029940030299,0.0580517166666666,0.0077412831762333,0.008297582,0.0006351922119831,0.0075173389999999,0.0003677500292495,6445.744333333333,14.159312283205324,888.752,0.0,1481.254,0.0,8815.750333333333,14.159312283205123,44.053,0.054808758424174,2.9810000000000003,0.0,4.968,0.0,52.002,0.0548087584241814,38.09466666666666,0.061646843660752,32.47566666666666,0.0158850034099255,42.235,0.0,112.80566666666668,0.0572916515151515,-0.3927947999999999,0.0006264154531937,-0.2618,0.0003306084088464,0.1309948,0.0002959827190901,-0.3272973999999999,0.0004784983176563,6952.185504,0.1692342910848647,129.87973399999998,0.0043206482152492,-1189.3758229200494,0.0002023426171905,-1185.7341150466784,0.0,-3.641707873371161,0.0002023426171388,-5.0168279759943815,0.2579212398595492,0.1014502116418083,0.4132344780829978,-0.3748005879107161,0.5459901133521304,5.061774114007021,0.2864461243733895,0.0549908541862801,0.0077541599035389,0.0080368503833964,0.0005711383319315,0.0072499567869819,0.0003054599449467,-87.96554748548768,0.0003184410669523,1105.1765681788402,5.589239107081441,-3831.87871678665,11.154426357328065,1625.3020744470944,5.565280065000808,-0.2930925708960966,0.0003171983928554,0.0405365369828717,0.0002599045837741,0.3336291078789684,6.634556771398544e-05,9.07851510613776,3.56455190072,[H][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][H][=C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][Branch2][=C][Ring2][Ring1][C][H],"InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)",[H]c1c(OC(F)(F)F)c([H])c2sc(N([H])[H])nc2c1[H]
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320456,[H]c1c([H])c(-c2nnn([H])c2[H])c([H])c([H])c1Br,222.974509292,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.005595224565006,2.796524727444952e-06,-28.573079409607,0.0,-4.432515814958005,2.796524726776502e-06,-32.869125425523,3.0578741532275848e-06,-32.91681103678234,2.0865169593845454e-06,-4.769666666666667,0.0342685472895098,-1.042,3.909377316146396,-0.3033333333333332,1.667288917174625,5.998,0.0009999999999994,-9.904333333333334,0.2766845375754369,3.503,15.61999779129306,5.301666666666667,0.736451854049763,2.989666666666666,6.781015435267296,-0.1059999999999999,0.7915573257825361,4.602333333333334,0.8581616009431635,0.1218566666666666,1.3650396819101296e-06,0.0080547263333333,3.373904760562477e-07,0.0075554696666666,4.001828748628644e-07,4405.861000000001,0.9840081300477538,888.752,0.0,1481.254,0.0,6775.867666666666,0.9845853611209352,31.000666666666664,0.0015275252316518,2.9810000000000003,0.0,4.968,0.0,38.949666666666666,0.0015275252316526,26.50466666666667,0.0020816659994678,31.75433333333333,0.0005773502691877,42.104,0.0,100.36266666666666,0.0020816659994629,-0.3930294,2.4577021788672207e-05,-0.2660419666666666,7.205784713263889e-06,0.1269874333333333,1.9901339988389365e-05,-0.3295356666666666,1.511963403433489e-05,6281.850367,0.0239535451235876,126.794232,0.0002200818029737,-3046.0819239037733,9.30543834785004e-06,-3042.824174035899,0.0,-3.257749867873978,9.30543845627826e-06,-2.8404371049105794,0.0359120579023082,-1.0742645939681756,4.189799052154449,-0.4436987547136082,1.7947043620562004,4.823910091063631,0.0007714490017622,0.1164727341437012,2.8564133798213376e-06,0.0067278396930657,2.2989759509388095e-07,0.0063605580337992,3.100978347020521e-07,-114.2943551889061,3.342018633536613e-05,856.4983220132544,0.0134630451591374,-5922.628518296434,0.0268419065765614,2134.352096237664,0.0133977461536992,-0.3028066089967016,1.6952801909187172e-05,0.0236704519647074,1.2231920624478164e-05,0.326477060961409,2.912272636464279e-05,8.883897896645285,3.4555058434066663,[H][C][=C][Branch1][C][H][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][Br],"InChI=1S/C8H6BrN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)",[H]c1c([H])c(-c2nnn([H])c2[H])c([H])c([H])c1Br
320457,[H]c1c([H])c(-c2nnn([H])c2[H])c([H])c([H])c1Cl,179.02502487200002,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.476637024708,2.9505707999113768e-06,-29.007265173334,0.0,-4.469371851374006,2.950570798897277e-06,-33.339872192343336,9.7765990114222e-06,-33.386312244992,3.353461154517708e-06,2.9120000000000004,0.1278240978845536,-0.121,1.3045838416905216,1.0106666666666666,4.156950123989141,4.710333333333334,0.0005773502691896,1.4073333333333335,1.027748185760176,-0.6286666666666667,4.902689194037629,-0.632,0.1313430622454036,3.9730000000000008,15.651504113023767,-0.0586666666666666,0.4170543529725272,-0.7746666666666666,1.0037775317934414,0.1220521999999999,9.14767730078942e-06,0.01182161,3.79999999999478e-07,0.0107779933333333,2.5383721818092404e-07,4248.592333333333,4.925568528944861,888.752,0.0,1481.254,0.0,6618.598333333332,4.92556852894548,30.58933333333333,0.0098657657246298,2.9810000000000003,0.0,4.968,0.0,38.53866666666666,0.0101159939369952,25.278,0.014000000000002,31.018999999999995,0.0,41.445,0.0,97.74133333333332,0.0140118997046517,-0.3884754666666667,4.35575864039389e-05,-0.2580909666666667,1.8252762348015547e-05,0.1303845,2.608524487138065e-05,-0.3232832666666667,3.07425329687768e-05,5729.987185333334,0.0352403418590328,120.19131866666667,0.0003026587737664,-932.2333869801024,1.7964398341963347e-05,-928.9556520281296,0.0,-3.277734951972851,1.7964398280553502e-05,2.69861977805956,0.1337773842320856,-0.1341040526022173,1.3674183454343725,1.0700979249317113,4.361028222593144,4.731085824025525,0.0003540847761489,0.1167324793216235,0.0014016539526064,0.0114841271114196,1.9600819970913037e-06,0.0104557692288083,9.316562960972996e-06,-66.4895288313809,0.0003652823368666,698.6026351785714,0.012306512693662,-2660.0178084525,0.0242989967319346,1095.6804425319178,0.0123622182997059,-0.3018238160675722,2.544553225974524e-05,0.0261913482787183,1.8266272516667623e-05,0.3280151643462906,4.257000206351617e-05,8.925751843092652,3.5479447833,[H][C][=C][Branch1][C][H][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][Cl],"InChI=1S/C8H6ClN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)",[H]c1c([H])c(-c2nnn([H])c2[H])c([H])c([H])c1Cl
320458,[H]c1c([H])c(-c2nnn([H])c2[H])c([H])c([H])c1I,270.96064519200013,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.732381164519005,1.9341153913744505e-05,-28.304370301763,0.0,-4.428010862756003,1.934115391364231e-05,-32.595960914307675,1.3920095958489114e-05,-32.644412206626335,1.4780477197799572e-05,-4.834333333333333,0.1301242995498279,-0.0789999999999999,1.8461560064089928,-1.047,3.911196236447361,6.079666666666667,0.0023094010767582,-11.431333333333331,1.5358223638602655,0.3746666666666662,7.643088926169401,5.085,0.7767856847290633,3.867333333333334,15.637265820255578,-0.0429999999999999,0.2992457184321941,6.346,2.3121593803196183,0.1219926,1.499233137307686e-05,0.0062916836666666,4.980404937180251e-07,0.005983893,1.018458148379281e-06,4467.203,2.759110182649387,888.752,0.0,1481.254,0.0,6837.209,2.7591101826493816,31.09133333333333,0.0065064070986485,2.9810000000000003,0.0,4.968,0.0,39.04033333333333,0.0065064070986476,27.073000000000004,0.0043588989435402,32.230333333333334,0.0005773502691928,42.671000000000014,0.0,101.97433333333332,0.0041633319989276,-0.3928381333333333,6.23840791655712e-05,-0.2650935666666666,6.427614902381073e-05,0.1277445666666666,6.372074492141031e-06,-0.3289658666666666,6.326115184953931e-05,7235.979906333334,0.0299217860493179,138.46250433333333,0.0002447863013531,-769.959350308317,1.857863567151165e-05,-766.7234313883233,0.0,-3.2359189199934995,1.857863565189134e-05,-2.6443065460029564,0.1404689724004571,-0.0895547182062364,1.995104099670307,-1.0366246878864145,4.195998284768292,4.741239127119246,0.0016328506615021,0.1150176380488013,0.0096544312959221,0.0044019059884604,6.59423069735416e-06,0.004241334951312,9.825681752647674e-06,-61.28779647338365,0.0001340711051339,751.743635122497,0.0071336990245663,-2649.061628504301,0.0150727216362911,1188.6563887182515,0.0078437381430954,-0.2995045847381658,6.45033015518508e-05,0.0230901937598568,0.000101228191884,0.3225947784980228,0.0001637692284959,8.778255555621099,3.476108501393333,[H][C][=C][Branch1][C][H][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][I],"InChI=1S/C8H6IN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)",[H]c1c([H])c(-c2nnn([H])c2[H])c([H])c([H])c1I
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324486,[H]c1c([H])c(/N=c2/ssnc2Cl)c([H])c([H])c1Br,305.8687799080001,,18.0,,14.0,,6.0,,1.0,,0.0,,2.0,,4.0,,0.0,,0.0,,0.0,,-40.139759374081,,-35.95572859622099,,-4.184030777860009,,-40.023731923404,,-40.079572530769,,-4.155,,-0.765,,0.511,,4.257,,-13.042,,-3.164,,5.018,,3.64,,6.336,,8.023,,0.04363401,,0.004549131,,0.004284916,,6592.066,,888.752,,1481.254,,8962.072,,41.672,,2.9810000000000003,,4.968,,49.621,,40.572,,33.906,,43.048,,117.526,,-0.3832064,,-0.3271878,,0.0560184999999999,,-0.3551970999999999,,11083.441424,,170.258965,,-4246.344675436272,,-4243.229278529248,,-3.1153969070246603,,-2.528613476645421,,-0.5787811399556659,,0.2230095236491264,,2.6035758045195143,,0.0417650828560399,,0.0045752334464367,,0.0042890629249001,,-167.2904652295131,,1446.6296028610473,,-8759.662785354092,,3233.9901100483,,-0.2914878241740287,,-0.0334983269578761,,0.2579894972161525,,7.020255404547612,1.524341810899997,[H][C][=C][Branch1][C][H][C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][Br],InChI=1S/C8H4BrClN2S2/c9-5-1-3-6(4-2-5)11-8-7(10)12-14-13-8/h1-4H/b11-8+,[H]c1c([H])c(/N=c2/ssnc2Cl)c([H])c([H])c1Br
324487,[H]c1c([H])c(/N=c2/ssnc2Cl)c([H])c([H])c1C#N,252.953516808,0.0,19.0,0.0,15.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,-41.07964853733876,1.2731264278886976e-05,-36.306509757631005,0.0,-4.773138779707745,1.273126428060442e-05,-40.95466913515276,1.9340453086078927e-05,-41.010698834755,0.0001099998476227,-2.593,5.266871493907303,0.007,0.6356146631411205,-0.66425,0.924532809946011,5.3775,0.0311180547806792,-16.27825,1.0854468741797854,1.84325,3.7984084715399775,8.817,2.4942153074664586,-4.8965000000000005,3.549118435142264,-5.45975,0.7569250843599608,7.461,2.838770273668982,0.0442682825,0.0002330740515193,0.00702969925,4.112646947729403e-06,0.0064479585,1.8253451627934204e-05,6858.83125,18.799900644684367,888.752,0.0,1481.254,0.0,9228.83775,18.80046909654164,43.5705,0.0138684293751401,2.9810000000000003,0.0,4.968,0.0,51.5195,0.0138684293751401,42.397,0.2790806335093861,33.053250000000006,0.0085391256382968,42.474,0.0,117.92475,0.2704950708115272,-0.390149375,0.0002323646756716,-0.3292399749999999,0.0002119836687891,0.06090935,0.0004429877161577,-0.359694675,2.0169345552108245e-05,10420.5059555,0.2909323009258927,164.299761,0.0024189337871627,-1765.1804394688197,0.0001884780428737,-1761.6926231340396,0.0,-3.487816334780064,0.0001884780430428,-2.8258077503785,5.817013575662507,-0.007574392933436,0.8780692385462608,-0.7174127299402041,1.3144520231615522,5.979309908867316,0.0120187945233311,0.0435177973555162,0.0007302892069857,0.0062429814414819,1.409961861718201e-05,0.0057699704118307,1.949375126780767e-05,-107.32539785201286,0.0001401177176743,1202.2572440524098,0.4879234531699026,-4812.27874907573,0.9741387117394252,1952.1778931629012,0.4861624559236014,-0.3079748716127319,0.0013243889261187,-0.0409337228676738,0.00122916397332,0.267041148745058,0.0025529061794894,7.266563514961272,1.65742868659,[H][C][=C][Branch1][C][H][C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][C][#N],InChI=1S/C9H4ClN3S2/c10-8-9(14-15-13-8)12-7-3-1-6(5-11)2-4-7/h1-4H/b12-9+,[H]c1c([H])c(/N=c2/ssnc2Cl)c([H])c([H])c1C#N
324488,[H]c1c([H])c(/N=c2/ssnc2Cl)c([H])c([H])c1Cl,261.9192954880001,,18.0,,14.0,,6.0,,1.0,,0.0,,2.0,,4.0,,0.0,,0.0,,0.0,,-40.610473979759,,-36.389914359948,,-4.220559619810999,,-40.494153876006,,-40.548888856266,,2.1830000000000003,,0.069,,0.236,,2.196,,-4.212,,-0.053,,5.245,,0.218,,4.922,,-1.034,,0.04408523,,0.0065670969999999,,0.0060291419999999,,6443.0830000000005,,888.752,,1481.254,,8813.09,,41.277,,2.9810000000000003,,4.968,,49.227,,39.425,,33.192,,42.583,,115.2,,-0.3786095,,-0.3229015999999999,,0.0557079,,-0.3507555999999999,,10341.699893,,163.64027,,-2132.4959885378303,,-2129.360756521474,,-3.1352320163559853,,2.314833281905159,,-0.0286301513287533,,0.5640386569222269,,2.382732132465491,,0.0427026798377902,,0.0063256385144384,,0.0058004216738292,,-119.48590924927544,,1240.3874029743224,,-5400.358344168443,,2146.971635080301,,-0.2906053289939252,,-0.0321646706864144,,0.2584406583075107,,7.032532129468996,1.51588995006,[H][C][=C][Branch1][C][H][C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][Cl],InChI=1S/C8H4Cl2N2S2/c9-5-1-3-6(4-2-5)11-8-7(10)12-14-13-8/h1-4H/b11-8+,[H]c1c([H])c(/N=c2/ssnc2Cl)c([H])c([H])c1Cl
324489,[H]c1c([H])c(/N=c2/ssnc2Cl)c([H])c([H])c1F,245.948846028,,18.0,,14.0,,6.0,,1.0,,0.0,,2.0,,4.0,,0.0,,0.0,,0.0,,-40.787726994715,,-36.526729189225,,-4.260997805490001,,-40.670444798288,,-40.723994474069,,2.511,,-0.125,,-0.236,,2.525,,-6.479,,1.419,,5.662000000000001,,0.214,,-5.386,,0.8170000000000001,,0.04421664,,0.008373535,,0.007512635,,6182.468000000001,,888.752,,1481.254,,8552.474,,40.399,,2.9810000000000003,,4.968,,48.348,,37.585,,32.729,,42.391000000000005,,112.705,,-0.3814732999999999,,-0.3232332,,0.0582400999999999,,-0.3523533,,8955.250038,,151.81866599999998,,-1772.1754447673893,,-1768.986578298478,,-3.1888664689113284,,2.0229091981665803,,-0.1297126377231439,,-0.4119474161119483,,2.0684988919632907,,0.0436998892434135,,0.0074455656528192,,0.0067447765547436,,-106.227237089833,,1153.8974405182903,,-4731.492379351261,,1911.65722942842,,-0.2900239436843778,,-0.0305339606990622,,0.2594899829853155,,7.061085723006615,1.5847946571399971,[H][C][=C][Branch1][C][H][C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][F],InChI=1S/C8H4ClFN2S2/c9-7-8(13-14-12-7)11-6-3-1-5(10)2-4-6/h1-4H/b11-8+,[H]c1c([H])c(/N=c2/ssnc2Cl)c([H])c([H])c1F
324513,[H]c1c([H])c(/N=c2\ssnc2Cl)c(C#N)c([H])c1Br,330.86402887600013,0.0,19.0,0.0,16.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-44.6660634325425,0.000697793846172,-39.961366364929,0.0,-4.704697067613502,0.000697793846172,-44.5494876005455,0.000613336835458,-44.6102160456585,0.0003936767570418,1.7040000000000002,0.1272792206135784,-3.3205,1.1334921702420355,-0.5794999999999999,1.3258252147247764,3.933,0.8174154390516492,-11.4345,3.89545125755669,-4.9195,6.070511716486511,0.1504999999999998,4.268803638023188,-0.7629999999999999,7.556143063759447,0.4265000000000002,3.251984086676932,11.2845,0.3726452736853094,0.023546565,0.0027907029779698,0.0042535034999999,9.24223918349166e-05,0.003770829,0.0002223384136356,7771.619000000001,19.24603237033502,888.752,0.0,1481.254,0.0,10141.625,19.246032370335985,47.7295,0.0021213203435597,2.9810000000000003,0.0,4.968,0.0,55.6785,0.0021213203435597,49.816,1.9643426381362252,34.7175,0.1548563850798497,43.281000000000006,0.0,127.8135,2.119199023216093,-0.40036155,0.0003834640074374,-0.3341391,0.0027352304509858,0.0662224499999999,0.0031186944584232,-0.3672503499999999,0.001175847866435,12935.400645000002,1.845398792259746,183.1905265,0.0066701382669336,-4338.484314102352,0.0002819459513174,-4335.047301936145,0.0,-3.4370121662068414,0.0002819459516389,-0.5061082009666054,0.3122761314871789,-3.804903726493781,1.91197648444337,-0.5642141023956553,1.8281818827028429,4.188567849730022,1.4528486007317098,0.0233226406557533,0.0025423927065576,0.0042834973463049,9.329114549510526e-05,0.0037885941221133,0.0002191198285794,-175.6109690904046,0.0039263407210114,1657.6276726509875,16.73947821828646,-9303.674893286716,33.62200885058628,3483.185952310637,16.886584386378367,-0.3068243007259819,0.0019855637080105,-0.0446710208792482,0.0088683051275787,0.2621532798467336,0.0108538688355894,7.133557759221408,1.80200557593,[H][C][=C][Branch1][C][H][C][Branch1][#Branch2][/N][=C][\S][S][N][=C][Ring1][Branch1][Cl][=C][Branch1][Ring1][C][#N][C][Branch1][C][H][=C][Ring1][P][Br],InChI=1S/C9H3BrClN3S2/c10-6-1-2-7(5(3-6)4-12)13-9-8(11)14-16-15-9/h1-3H/b13-9-,[H]c1c([H])c(/N=c2\ssnc2Cl)c(C#N)c([H])c1Br
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324740,[H]c1c([H])c(Br)c([H])c(C(=O)N([H])[H])c1[H],198.963275912,0.0,16.0,0.0,10.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-29.11137703127,0.00030525960737,-25.33574166606,0.0,-3.7756353652100016,0.0003052596073685,-28.988324865573333,0.0002945845091704,-29.03457516458633,0.000279786173005,1.3943333333333332,0.7160567947679384,-2.9466666666666668,3.788325003657069,-2.244,2.574626380661862,5.100666666666666,2.4401709639558726,0.8106666666666666,0.3576539295650662,9.247666666666666,11.938875212235589,-3.019333333333333,2.388421305660568,2.052,6.545879085348278,-2.403,1.511012574401683,2.208333333333333,2.6790136866640557,0.06762774,0.0003582408328205,0.0157572566666666,2.414945202966987e-05,0.0129848766666666,9.79258052473022e-06,4164.122333333334,10.90347817594574,888.752,0.0,1481.254,0.0,6534.128333333334,10.90347817594574,28.91,0.0220680764907158,2.9810000000000003,0.0,4.968,0.0,36.859,0.0220680764907124,24.441666666666663,0.0599360770599252,31.134666666666664,0.0037859388971997,41.766000000000005,0.0,97.342,0.0574717321820038,-0.4059254,8.500770553309272e-05,-0.2762484,0.0004654536281951,0.129677,0.0004274026321865,-0.3410869,0.0002574256591717,4659.605721666667,2.126488781704569,108.9079,0.0244675365944309,-2973.832783526241,0.0001780506914043,-2970.957920678912,0.0,-2.874862847329496,0.000178050691597,0.2821082771013599,0.4617667159565118,-1.6236529342089494,3.43106575660635,-1.528728486826605,2.263629590908337,3.916337685297323,1.2969870580897167,0.0603490479030558,0.0031076131765296,0.0118288851408588,0.0005400484422275,0.0100263066608269,0.0004850178928073,-106.9533797460633,0.000348951445926,702.203481653285,0.1957683410820989,-5519.799758239319,0.3020156029263956,1950.7249562144527,0.1059629333558289,-0.3304736552919276,0.0007600185538592,0.01886374966711,0.0005765202536302,0.3493374049590376,0.0011963461191441,9.505959861302358,3.5286927178000007,[H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][=C][Ring1][=C][H],"InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)",[H]c1c([H])c(Br)c([H])c(C(=O)N([H])[H])c1[H]
325208,[H]c1c([H])c(Br)c([H])c([H])c1Br,233.867974328,0.0,12.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-23.040006541218503,6.386694498879558e-07,-20.430388026402,0.0,-2.6096185148165016,6.38669450673002e-07,-22.9540785316955,1.991722520123528e-06,-22.995550507376,1.4715641665194974e-06,0.0,0.0,0.0,0.0,0.0025,0.007778174593052,0.006,0.0028284271247461,-21.2685,0.0049497474683043,1.7445,0.0007071067811867,13.962,0.0014142135623723,-0.063,0.001414213562373,0.0064999999999999,0.0007071067811864,7.306,0.0042426406871194,0.19045725,1.2091525958284392e-05,0.0094331185,1.5902831508880555e-06,0.0089879625,1.4219917369659206e-06,2906.1025,0.3655742058733215,888.752,0.0,1481.254,0.0,5276.109,0.3662813126546522,20.6085,0.0035355339059332,2.9810000000000003,0.0,4.968,0.0,28.5575,0.0035355339059332,16.801499999999997,0.0007071067811886,28.2265,0.0007071067811861,42.257,0.0,87.285,0.0014142135623798,-0.40912435,8.980256121072247e-06,-0.27324065,9.12167747727437e-06,0.1358837,1.810193359838587e-05,-0.34118245,7.071067814031425e-08,4228.160184,0.0481355870226709,105.4641805,0.0005833630944731,-5378.602217981187,7.898296001742234e-06,-5376.512911123957,0.0,-2.0893068572299853,7.898296644381078e-06,0.000113100313775,0.006366113341258,-0.0001210594068718,0.000628282929855,0.0006970926159315,0.0041745011911685,0.0054272025634793,0.0006828716797415,0.190591550622526,1.0054020493737936e-05,0.0095460973619199,1.5588405828899443e-06,0.0090907844434177,1.4028330629707455e-06,-160.35301488513772,6.17047414275645e-05,752.8949568699344,0.0482067027630417,-8973.960513575985,0.0962971016937734,3002.8220879343926,0.048143991639878,-0.3210608139934506,3.3884831122812136e-05,0.0328974092332026,2.60786957057062e-06,0.3539582232266534,3.649270069329689e-05,9.631698795509756,3.69758571418,[H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][Br],InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H,[H]c1c([H])c(Br)c([H])c([H])c1Br
325221,[H]c1c([H])c(Br)c2c([H])n(C([H])([H])[H])nc2c1[H],209.979260324,0.0,18.0,0.0,11.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.625951558534663,2.335222904719764e-05,-26.360738012264,0.0,-4.265213546270673,2.335222905040538e-05,-30.483736251905,2.593329778575432e-05,-30.53048935123267,4.193885226360063e-06,2.7016666666666667,0.0177857620959387,-0.423,0.1174350884531536,-1.9513333333333331,0.0206478408879314,3.36,0.0,16.465,0.1220983210367762,1.7626666666666668,0.5231312773418669,0.2226666666666666,0.5803570739926699,7.091333333333334,0.4153749310362061,-4.081666666666667,1.1175233032618754,-16.68766666666667,0.4969751838204137,0.0437272666666666,5.680082159037914e-07,0.01893855,8.141252974813315e-07,0.0132480599999999,3.465544690238452e-07,4248.060333333334,15.245844887487248,888.752,0.0,1481.254,0.0,6618.066333333333,15.24584488748819,29.82133333333333,0.0020816659994633,2.9810000000000003,0.0,4.968,0.0,37.77033333333333,0.0020816659994652,25.109333333333336,0.0618088451059671,31.365,0.0,41.926,0.0,98.40033333333334,0.0618088451059763,-0.3785329666666666,5.960145412112329e-06,-0.2692559333333333,1.6185590299158012e-05,0.1092769999999999,2.211357049411819e-05,-0.3238944666666666,5.142308171746156e-06,5701.813582666667,0.0266746012215523,120.247962,0.0001566748224833,-2992.0098340499585,6.80895984033872e-05,-2988.804250132964,0.0,-3.205583916995389,6.80895983632212e-05,2.427704922903979,0.0018954283491633,0.0164501683804489,0.0105716867546051,-0.0374076061893966,0.0264927887500975,2.4281605795114234,0.0017932720126008,0.0431967295162528,6.777940806425357e-07,0.0137325579934347,1.9309087330846345e-06,0.0104404949596896,1.1495972743480478e-06,-109.70318697978804,2.8482994177054093e-05,820.2182515885141,0.0089501476085404,-5777.31141348584,0.0170304931195234,2074.796316651494,0.0080209976891351,-0.2862415724437017,8.140909525982991e-06,0.0173136937845683,3.362868275457158e-05,0.3035552662282701,4.1735452218373695e-05,8.260163771443949,2.973580157799999,[H][C][C][Branch1][C][H][=C][Branch1][C][Br][C][=C][Branch1][C][H][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][=C][Ring1][#Branch2][C][=Ring1][S][H],"InChI=1S/C8H7BrN2/c1-11-5-6-7(9)3-2-4-8(6)10-11/h2-5H,1H3",[H]c1c([H])c(Br)c2c([H])n(C([H])([H])[H])nc2c1[H]
325223,[H]c1c([H])c(Br)c2c(c([H])nn2[H])c1[H],195.96361026,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.45593606018733,3.300768520885811e-07,-23.780476113027003,0.0,-3.675459947160333,3.300768520099672e-07,-27.342565559886,6.57739523768111e-06,-27.385050366793,5.271047034906704e-06,-0.7223333333333334,0.0028867513459481,-2.267,0.0,0.1083333333333333,0.0051316014394468,2.3823333333333334,0.0011547005383795,-0.3979999999999999,0.0034641016151378,5.724666666666667,0.0110151410945723,-2.685333333333334,0.0020816659994659,0.1346666666666666,0.0168621864932556,-0.3086666666666666,0.0234591844132172,3.083333333333333,0.0035118845842843,0.0584113433333333,5.2286932720626124e-06,0.0240795066666666,4.261412129015783e-06,0.0170505766666666,1.8249748856718197e-06,3115.9413333333337,0.3466472750986641,888.752,0.0,1481.254,0.0,5485.947666666667,0.346078507471329,24.22833333333333,0.0015275252316501,2.9810000000000003,0.0,4.968,0.0,32.177,0.0010000000000003,17.108,0.0026457513110641,30.588000000000005,0.0,41.721,0.0,89.41633333333333,0.0028867513459455,-0.3938678333333333,1.3351529250741422e-05,-0.2723303333333333,2.0237671144008545e-05,0.1215375333333333,3.2319859735668786e-05,-0.3330990666666666,5.621684207859233e-06,4584.162229666667,0.0294809901518255,108.65971866666666,0.0004758259485684,-2952.744639904168,1.4411748345131415e-05,-2950.0011651303425,0.0,-2.7434747738252554,1.4411748345131415e-05,-1.046874681549023,0.0021041308339167,-0.6301905990268059,0.0010879212802722,0.0957685822646287,0.0033615246256474,1.2256705966393904,0.0013822323296421,0.0548249844231992,4.7842734422176605e-06,0.0168926930869075,2.887291361729293e-06,0.0129137170122992,1.5476342140453887e-06,-105.5173784972175,0.0003199438395112,716.3232156039775,0.0266572982021308,-5517.288358095296,0.0525868794314836,1953.745666257264,0.0260871819683685,-0.3057705018181689,2.155827278384064e-05,0.021132394360327,3.271149439746538e-05,0.326902896178496,5.366283510516837e-05,8.895485469071527,3.307206434546667,[H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][=C][Ring1][=N][H],"InChI=1S/C7H5BrN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)",[H]c1c([H])c(Br)c2c(c([H])nn2[H])c1[H]
325238,[H]c1c([H])c(Br)c2c(c1[H])C(=O)N([H])C2([H])[H],210.963275912,0.0,17.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.27861775513767,5.658394860252796e-07,-27.129038037425,0.0,-4.149579717712669,5.658394841075637e-07,-31.148586256233,4.522636432721404e-06,-31.194164615351667,2.3078050224583244e-06,0.4033333333333333,0.0011547005383791,1.1536666666666666,0.0025166114784235,-0.3986666666666666,0.0092915732431775,1.2859999999999998,0.001,17.673666666666666,0.0047258156262526,-10.339666666666666,0.0102632028788947,-20.556,0.0253574446662119,2.168,0.0399499687108764,9.209,0.0448441746495573,2.8826666666666667,0.024440403706431,0.0548805433333333,3.156997518743317e-06,0.0172563766666666,6.422097269061754e-07,0.0131608933333333,3.10698138605991e-07,3979.442000000001,1.781757839887515,888.752,0.0,1481.254,0.0,6349.448333333334,1.7817747706526756,28.981333333333332,0.0070945988845984,2.9810000000000003,0.0,4.968,0.0,36.93033333333333,0.0070945988845976,22.75,0.0135277492584696,31.23866666666667,0.0005773502691885,41.93899999999999,0.0,95.928,0.013527749258466,-0.4036622,8.248636250924521e-06,-0.2788825,1.2430205147190091e-05,0.1247796999999999,1.6613548687771675e-05,-0.3412723333333333,6.520991744641417e-06,5302.221625333334,0.014505450607306,115.42557733333337,0.0001658081220367,-3011.905953276009,1.1918787707872793e-05,-3008.756020182873,0.0,-3.1499330931351324,1.1918787899686344e-05,0.3091986040095629,0.0012373190944901,2.466336615458595,0.0026074325008711,-0.7990756576178383,0.0061720583337312,2.610933176845485,0.0011485399737031,0.0534999044687721,3.1981764604144565e-06,0.0144940345755368,5.504500268935788e-07,0.0114289355368941,2.895784443639328e-07,-110.73615259180258,0.0001601665820055,821.5216227363686,0.0090247643399573,-5808.357250913927,0.0180010520652404,2085.6757420072377,0.0088646112124946,-0.3336073328005211,1.2348048935546808e-05,0.017152132400382,2.6806415969835946e-05,0.3507594652009032,1.449471164866419e-05,9.54465611136786,3.3954303285799994,[H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][=Branch1][C][=O][N][Branch1][C][H][C][Ring1][=Branch2][Branch1][C][H][H],"InChI=1S/C8H6BrNO/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4H2,(H,10,11)",[H]c1c([H])c(Br)c2c(c1[H])C(=O)N([H])C2([H])[H]
325292,[H]c1c([H])c(Br)c2c(c1[H])c([H])c([H])c(=O)n2[H],222.963275912,0.0,18.0,0.0,12.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.418260954439,4.652770917718453e-07,-28.922334408790004,0.0,-4.495926545649002,4.652770911057273e-07,-33.28205932560667,5.873307591193695e-06,-33.328742374909005,5.189150042965601e-06,-3.748666666666667,0.0025166114784234,-4.525,0.001732050807569,-0.3143333333333333,0.0218250620464944,5.885000000000001,0.001,-5.933333333333333,0.0123423390543828,-5.582999999999999,0.0043588989435398,-1.7923333333333331,0.0056862407030772,-1.2383333333333333,0.1012784939329832,-0.262,0.0346554469023268,7.725666666666666,0.0175594229214212,0.03322787,4.807535751296455e-06,0.0190966933333333,5.97408849393404e-06,0.0121270766666666,1.7592422611271891e-06,4279.565666666666,0.6055430070055836,888.752,0.0,1481.254,0.0,6649.572,0.6049694207147082,31.631,0.0043588989435406,2.9810000000000003,0.0,4.968,0.0,39.580333333333336,0.0046188021535139,24.43166666666667,0.0025166114784251,31.71766666666667,0.0005773502691928,42.104,0.0,98.25266666666666,0.0025166114784243,-0.4027156333333333,1.3130625778466909e-05,-0.2967999666666667,1.9164898469150385e-05,0.1059156666666666,3.225481876148485e-05,-0.3497578,3.1240998703725383e-06,6233.563226000001,0.0302724298496553,126.45465433333334,0.0003191117881509,-3049.971155218611,7.102422758467167e-06,-3046.554119686836,0.0,-3.417035531775582,7.102422572878212e-06,-3.528867698372455,0.0009300165630308,-2.7103207803868905,0.0009541984398002,-0.322895905992438,0.0177524227223841,4.461302263672049,0.0012996731275611,0.0292129061861132,4.098402052816278e-06,0.0147632231571153,3.924969350110864e-06,0.0098086220863472,1.2552480845772434e-06,-114.47813991239178,0.0001585817985518,916.7867327379464,0.0359087888606677,-6048.675306347947,0.0714554764356719,2196.40574868803,0.0355876548175944,-0.3066841449559203,1.4888463070780272e-05,-0.0061670564902857,2.9979304017565675e-05,0.3005170884656345,4.4423533185719546e-05,8.177490701073767,2.8821135719333326,[H][C][=C][Branch1][C][H][C][Branch1][C][Br][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][Branch1][C][H][=C][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C9H6BrNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)",[H]c1c([H])c(Br)c2c(c1[H])c([H])c([H])c(=O)n2[H]
325943,[H]c1c([H])c(C#N)c([H])c(-c2nnn([H])c2[H])c1[H],170.05924619200002,0.0,19.0,0.0,13.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.944007669819335,0.0004663567607902,-28.923860571017,0.0,-5.02014709880234,0.0004663567607902,-33.79861908924466,0.0004662108002858,-33.84627155910533,0.0004688553121904,3.814333333333334,1.1983456652123936,-0.0473333333333333,0.1755287250945933,1.491,4.101535809913161,4.8693333333333335,2.8082495140804946,-2.499,6.028110234559418,-0.215,1.7546874365538725,4.782,0.2753706592939785,-23.07433333333333,15.127281458786086,-0.4753333333333333,0.5474598919860096,-2.283333333333333,5.760659713377742,0.0650722766666666,0.0016988820177497,0.0154872233333333,0.000224094474348,0.01251121,8.459020569782303e-05,4644.907,2.8361094830771334,888.752,0.0,1481.254,0.0,7014.913666666666,2.8359238941367293,32.916666666666664,0.0070237691685718,2.9810000000000003,0.0,4.968,0.0,40.86566666666667,0.0070237691685681,27.781666666666663,0.0141891977691954,31.22733333333333,0.0049328828623151,41.284,0.0,100.29333333333334,0.0101159939370007,-0.3938624333333333,0.0003868277695994,-0.2761010666666666,0.0001718252697752,0.1177613333333332,0.0002149735875249,-0.3349816999999999,0.0002793259923459,5785.546447000001,1.1674093943070376,120.812049,0.0128014925301694,-564.915744118514,0.000417250153558,-561.2875186406943,0.0,-3.628225477819569,0.0004172501535151,3.9962927694843344,1.2575101374059237,-0.0479677161972687,0.1762861910988405,1.587638353672995,4.289002908233583,5.099580794217441,2.9562216786778746,0.0628854166936124,0.005001236861329,0.0154897308848868,0.0002169047657042,0.0124200889406025,6.391272664965414e-05,-54.32876544638153,0.0002599309267951,676.1723866480147,0.2602650251820737,-2103.659847895446,0.5577275040182075,916.9102956148554,0.297721265410439,-0.3228249148082674,6.488512526851812e-05,0.0050808411478725,0.0015490920531925,0.3279057559561399,0.0014860624517173,8.922774687624907,3.2044507458666653,[H][C][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Branch1][C][H][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Ring1][P][H],"InChI=1S/C9H6N4/c10-5-7-2-1-3-8(4-7)9-6-11-13-12-9/h1-4,6H,(H,11,12,13)",[H]c1c([H])c(C#N)c([H])c(-c2nnn([H])c2[H])c1[H]
325963,[H]c1c([H])c(C#N)c([H])c(/N=c2/ssnc2Cl)c1[H],252.953516808,,19.0,,15.0,,6.0,,1.0,,0.0,,2.0,,5.0,,0.0,,0.0,,0.0,,-41.07846290137,,-36.306509757631,,-4.771953143739005,,-40.953506860007,,-41.009373463861,,3.258,,-2.59,,1.017,,4.2860000000000005,,-1.256,,13.67,,-5.246,,-5.609,,-3.849,,6.502000000000001,,0.03039678,,0.008229543,,0.007566904,,6837.357,,888.752,,1481.254,,9207.363,,43.588,,2.9810000000000003,,4.968,,51.537,,41.996,,33.111,,42.474,,117.581,,-0.3897001,,-0.327159,,0.062541,,-0.3584295,,10419.833916,,164.29566200000002,,-1765.1787470343368,,-1761.6926231340392,,-3.4861239002975712,,3.735175204104913,,-2.9590375576381764,,0.6817796375122193,,4.81375742502671,,0.0282241866193333,,0.0071873045999814,,0.006596895877802,,-107.32454034155673,,1213.3941672837054,,-4834.695829984611,,1963.458985899156,,-0.3079079960099024,,-0.0392892702538405,,0.2686187257560619,,7.309491594038502,1.7018281674,[H][C][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Branch1][C][H][C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][=C][Ring1][P][H],InChI=1S/C9H4ClN3S2/c10-8-9(14-15-13-8)12-7-3-1-2-6(4-7)5-11/h1-4H/b12-9+,[H]c1c([H])c(C#N)c([H])c(/N=c2/ssnc2Cl)c1[H]
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325970,[H]c1c([H])c(C#N)c([H])c(C(=O)C([H])([H])Br)c1[H],222.963275912,0.0,18.0,0.0,12.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-33.33468908729066,1.7493598110679682e-06,-28.922334408790004,0.0,-4.41235467850067,1.7493598102059982e-06,-33.19984219747667,1.4638467383137978e-05,-33.250431221471665,1.0263678538625986e-05,-0.294,0.1891454466805902,1.8356666666666663,1.134929660081775,0.1770000000000001,2.9638679120365667,3.1980000000000004,0.0225388553391691,-1.1623333333333334,0.4134263336234564,17.700666666666667,1.8712523435745736,2.887333333333334,8.40626554025825,-6.025333333333333,7.900465197273723,-2.942666666666667,7.812290594526892,-1.725,8.41392138066431,0.0312054166666666,4.074857584423503e-05,0.0154785533333333,3.2174731286116315e-06,0.0115849199999999,1.1700205126365471e-05,5223.693666666667,4.967260042853988,888.752,0.0,1481.254,0.0,7593.7,4.967316478744051,34.025,0.0075498344352702,2.9810000000000003,0.0,4.968,0.0,41.974,0.0075498344352702,32.336000000000006,0.0435545634807646,32.034,0.0,42.104,0.0,106.47366666666666,0.0434664621672037,-0.4209286666666665,4.019979270266483e-05,-0.3196290333333333,0.0001706767802993,0.1012996,0.0001931931934618,-0.3702788333333333,7.771578561233365e-05,6162.727312,0.1373077920730051,124.456842,0.0015358362542891,-3049.91502439423,8.111723065388556e-05,-3046.554119686836,0.0,-3.3609047073953966,8.111723070806335e-05,-0.828216131724964,0.0435780400004837,1.7756810778124226,0.2148093450309619,-0.3081507808528909,1.3039142391197327,2.2581856475054978,0.0066368214202979,0.0282938345352678,3.960071138619667e-05,0.0134585233606447,1.5383795332308884e-05,0.0101135779626703,1.39283249045723e-05,-114.3702248271195,0.0004011744374921,879.6973023022866,0.0197597290952862,-5974.371372733162,0.0394878949227284,2159.139822132603,0.0201683527558345,-0.3561877288247184,0.0001715236090512,-0.0252396396324814,0.0003032130274443,0.330948089192237,0.0001320805044402,9.00556083424564,2.75650393544,[H][C][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Branch1][C][H][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Br][=C][Ring1][S][H],"InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2",[H]c1c([H])c(C#N)c([H])c(C(=O)C([H])([H])Br)c1[H]
326458,[H]c1c([H])c(C#N)c([H])c([N+](=O)[O-])c1Cl,181.988305016,0.0,15.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.89775439504,2.1593796388375865e-06,-30.962910249634,0.0,-3.934844145406004,2.1593796426929785e-06,-34.797822900958,3.238815614774068e-06,-34.845759527234,7.829354596669213e-06,1.384,0.0245560583156173,4.307666666666667,0.0191398362932747,0.0849999999999999,0.1014297786648477,4.527,0.0111355287256598,-17.013333333333332,0.1303738215031422,3.1526666666666667,0.1120104161823056,5.687,0.1720959034956961,-2.294,0.5135065724993206,2.3716666666666666,0.2548908263028179,11.326333333333332,0.2868908038493634,0.0475059133333333,2.81937321639645e-05,0.01972748,9.702180167363994e-06,0.0141135433333333,9.299969534000616e-06,4645.532999999999,1.9304981222470317,888.752,0.0,1481.254,0.0,7015.539333333334,1.9309459685172443,30.810666666666663,0.0066583281184797,2.9810000000000003,0.0,4.968,0.0,38.75966666666667,0.0066583281184816,28.218,0.0238956062906971,31.179666666666662,0.0005773502691913,41.493,0.0,100.891,0.0229128784747785,-0.4418873333333333,6.6393850116869e-05,-0.3404656333333333,0.0001556604424166,0.1014216999999999,0.0002219178451589,-0.3911765,4.480993193483301e-05,4740.222139666667,0.0366358394786393,107.31184533333334,0.0005890860152279,-987.8509118373186,4.317786783860941e-05,-985.0810165269244,0.0,-2.769895310394304,4.317786806743441e-05,0.7639761152399928,0.019822664770208,3.784402870371854,0.0138059425123853,0.1166250374476808,0.0911722321077256,3.86326710610464,0.0097878635541713,0.0472022765926736,3.0411952809394555e-05,0.0185486986677241,9.401357207346391e-06,0.013475170609593,8.242852045906537e-06,-69.27573589218382,1.5044500186687728e-05,720.0890270175132,0.0241386439490626,-2780.3944912334664,0.0446068002399627,1141.737622383928,0.0204510152849856,-0.3645877844802652,1.6544813312032223e-05,-0.0460668836870261,0.0002788406624783,0.3185209007932389,0.0002624803243857,8.667399639845144,2.759826447379999,[H][C][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Branch1][C][H][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N][Cl],InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H,[H]c1c([H])c(C#N)c([H])c([N+](=O)[O-])c1Cl
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326967,[H]c1c([H])c(C(=O)C([H])([H])Cl)c([H])c([H])c1Cl,187.979570172,0.0,17.0,0.0,11.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-33.335218862554335,3.873583865005808e-06,-29.439924774833987,0.0,-3.895294087720343,3.873583863939942e-06,-33.208666495232,3.5171983184817e-05,-33.257105903943,3.50630653396941e-05,0.6056666666666667,0.0763042156983041,-1.2826666666666666,0.334207021669703,-1.2436666666666667,0.4042923859452874,1.935,0.0536749476012786,-2.0813333333333333,0.5512860721379901,5.257,1.4926221893031066,1.725,3.86005349703861,4.207666666666667,2.060430618422599,3.790333333333333,1.336576721828318,0.3563333333333334,3.3500681087603774,0.0600175266666666,0.0005300163832687,0.0136345533333333,9.167275294946389e-05,0.0117594966666666,9.664373457877892e-05,4696.669333333334,2.7553406927878004,888.752,0.0,1481.254,0.0,7066.675333333333,2.7553406927873008,31.264666666666667,0.0164418166068536,2.9810000000000003,0.0,4.968,0.0,39.21366666666666,0.0164418166068539,28.856666666666666,0.0276827262626597,31.495666666666665,0.0064291005073277,41.597,0.0,101.94933333333334,0.0266895734947786,-0.4121856666666666,0.0001909878879231,-0.306074,0.0005756447168176,0.1061116666666666,0.0007663389415482,-0.3591298333333332,0.0001926207759649,5562.147700333334,0.0801915745598391,117.242786,0.0006822001172624,-1303.383973181838,0.0003063275355362,-1300.3537310664992,0.0,-3.0302421153386754,0.0003063275355146,0.0786814820862772,0.0705075231256552,-1.2261539033363122,0.3136687939610325,-1.121808581822952,0.365372394075973,1.7102615109681512,0.0388941183108889,0.0567967700938273,0.0004621386905914,0.0135393750410922,8.123477012951745e-05,0.0116847099750806,8.673315464602061e-05,-78.72372032225731,0.0001575234435046,718.9482188851492,0.6043615850903292,-3217.7460442003635,1.218140069121365,1274.1468088289146,0.6141961628975179,-0.3352932126320542,0.0004360546010864,-0.0113981012173946,0.0008905598854347,0.3238951114146596,0.0004560258463075,8.813639434748868,2.887447006333333,[H][C][=C][Branch1][C][H][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#C][Cl],"InChI=1S/C8H6Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2",[H]c1c([H])c(C(=O)C([H])([H])Cl)c([H])c([H])c1Cl
326970,[H]c1c([H])c(C(=O)C([H])([H])I)c([H])c([H])c1Br,323.8646749120002,0.0,17.0,0.0,11.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-32.126101566020665,1.3839261669078557e-05,-28.302844139536,0.0,-3.8232574264846697,1.383926166902552e-05,-32.00012905723733,3.374607424329484e-05,-32.051483578611,2.007446501159453e-05,0.8496666666666667,0.1105727513148394,-1.092,1.2653967757189837,0.6250000000000001,2.949592683744656,3.03,0.0117898261225515,-9.928333333333333,0.326000511247043,-2.2676666666666665,6.751305157770113,8.812333333333333,6.182352815339264,1.1646666666666663,6.772523631064961,5.499,4.487292167889227,1.1163333333333334,5.90240885853677,0.0382111666666666,0.001084742050643,0.0057467149999999,0.0001255944976023,0.005202291,0.0001004754701855,4978.566,7.157075659792336,888.752,0.0,1481.254,0.0,7348.572333333333,7.157300911191006,32.08733333333333,0.026633312473918,2.9810000000000003,0.0,4.968,0.0,40.03633333333333,0.026633312473918,31.259666666666664,0.0255016339345794,33.61333333333334,0.0130511813002994,43.211000000000006,0.0,108.08466666666668,0.0376342043005171,-0.4181431,4.677894825663729e-05,-0.3174710666666666,0.0007857975205696,0.1006721,0.0008259085724219,-0.3678071,0.0003732374713235,7664.530591333333,0.2992347699384989,142.12996733333333,0.003057931544893,-3254.9636628050503,0.0004588968943042,-3251.990032434465,0.0,-2.973630370586003,0.000458896894224,-0.2806245939894096,0.0966252545956333,-0.60600411508954,1.9049426000050504,-0.0348834879066881,0.9117723434982388,1.8508506429390543,0.0425607070505952,0.0245162406934009,0.0008133901969511,0.0057184989359532,0.0001336373723755,0.004864550204978,7.760664854358814e-05,-121.3325493765479,0.0004237753928472,959.5363962463048,1.7947721548545772,-6528.185244582307,3.60076601146839,2435.028693443656,1.8069014166491435,-0.3301997081836245,0.0007869784630761,-0.0191387015093824,0.0013477930703115,0.3110610066742419,0.000561648230014,8.464405477015466,2.73942878194,[H][C][=C][Branch1][C][H][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][I][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#C][Br],"InChI=1S/C8H6BrIO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5H2",[H]c1c([H])c(C(=O)C([H])([H])I)c([H])c([H])c1Br
327347,[H]c1c([H])c(C(=O)C([H])([H])[H])c([H])c([H])c1Cl,154.018542524,0.0,17.0,0.0,10.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-29.298989563962664,1.546213022418711e-05,-25.350882403808995,0.0,-3.948107160153671,1.546213022362122e-05,-29.164201604414668,1.1827538606966848e-05,-29.209478806677662,1.43071718154703e-05,-0.2356666666666666,0.1644272888949195,0.8726666666666668,3.096037036815505,-0.0066666666666666,0.6270170119967506,2.736333333333333,0.0005773502691896,-5.315333333333334,1.2348102418320537,2.766666666666667,11.168883486424834,2.1596666666666664,1.6089538008697866,-0.7543333333333333,2.3288669634252046,-0.1276666666666666,0.9304420096563424,3.155,0.4624618903217861,0.1236648666666666,2.5172670365538656e-05,0.01860903,3.7312866413627943e-06,0.0162311266666666,6.054637341189673e-06,4100.275666666667,1.899561616093097,888.752,0.0,1481.254,0.0,6470.281999999999,1.899200884583168,28.533,0.0069282032302752,2.9810000000000003,0.0,4.968,0.0,36.482,0.0069282032302767,24.148,0.014177446878758,30.148000000000007,0.0,40.998000000000005,0.0,95.294,0.0141774468787529,-0.4012532333333333,2.0258413889855377e-05,-0.2907738666666666,0.0001454790821161,0.1104793333333333,0.0001653212125933,-0.3460135333333333,6.28905663301772e-05,4407.910292,0.0368898989025358,104.72993433333332,0.0004626687079699,-843.940182449555,0.0001140468429266,-840.8675742721663,0.0,-3.072608177388664,0.0001140468428961,-0.0850003551012582,0.1402627903389157,0.753804686022956,2.642564132552938,0.0055700265574658,0.5351974277335717,2.33130457165519,9.10000322544122e-05,0.1155984658970784,2.290099111033547e-05,0.0166783092989662,2.134187813360415e-06,0.0146215090615896,6.2162635183052776e-06,-58.25314362585775,6.726038726071897e-05,544.4644678057401,0.0129679130583091,-2234.724341677657,0.0269896870001861,904.5814295218617,0.013955473393689,-0.333878652737159,8.937465605361364e-05,-0.0008999100909688,0.0001814000396839,0.33297874264619,9.21763019031626e-05,9.060817757642535,3.006297331066667,[H][C][=C][Branch1][C][H][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#C][Cl],"InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",[H]c1c([H])c(C(=O)C([H])([H])[H])c([H])c([H])c1Cl
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358203,[H]c1c([H])c(Cl)c([H])c(-c2nnn([H])c2[H])c1[H],179.02502487200002,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.47637392981367,0.0002478838523155,-29.007265173334,0.0,-4.469108756479671,0.0002478838523128,-33.339621570285,0.0002433677091999,-33.386057253628,0.0002421880206902,2.018,0.1529346265565782,-2.674666666666667,3.2505767693339185,-1.2173333333333334,2.7903283558272016,4.8213333333333335,1.6041678008654,9.101,2.9940146960227167,-0.8633333333333336,10.200483632325152,-5.0393333333333326,1.2186797501121176,2.019,10.599138597074765,-2.5766666666666667,1.9162098875993028,-4.061333333333334,2.6983165739648367,0.0648938233333333,0.0018277612333216,0.0148376833333333,0.0002462915159589,0.0120764066666666,9.821690757366284e-05,4242.659333333333,2.627987886831536,888.752,0.0,1481.254,0.0,6612.665666666667,2.628177378589642,30.606,0.0017320508075691,2.9810000000000003,0.0,4.968,0.0,38.555,0.0017320508075684,24.979333333333333,0.0040414518843282,31.308,0.0034641016151376,41.445,0.0,97.732,0.0051961524227068,-0.3890103,0.0002581813897243,-0.2588275666666667,0.0001555025830439,0.1301827333333333,0.0001039549100972,-0.3239189666666666,0.0002066965489148,5731.162197000001,1.9664718560832053,120.20347966666668,0.0209235925293302,-932.233232946087,0.0001636159945967,-928.9556520281296,0.0,-3.277580917957645,0.0001636159945231,1.851813665345425,0.1936966173434926,-2.602683526156468,3.4008535647591325,-1.1251424679522912,2.9437243458109865,4.851414854612291,1.4724736594623575,0.057242969812176,0.0069067288032309,0.0145216565552378,0.0001383747119219,0.0115657518704347,0.0001835503313843,-66.48904703235696,0.0001449491448736,705.0204066800588,0.4624120850340865,-2672.8726482058487,0.9745711641253944,1102.1172380478235,0.5123490220252339,-0.3099883659403553,0.0001059330797482,0.0254067289153998,0.0001573640996671,0.3353950948557552,0.0002628926330363,9.126570084157898,3.5424544298266665,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Ring1][S][H],"InChI=1S/C8H6ClN3/c9-7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)",[H]c1c([H])c(Cl)c([H])c(-c2nnn([H])c2[H])c1[H]
358419,[H]c1c([H])c(Cl)c([H])c(/N=c2/ssnc2Cl)c1[H],261.9192954880001,0.0,18.0,0.0,14.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-40.610662943742,0.0001524385989072,-36.389914359948,0.0,-4.220748583794002,0.0001524385989047,-40.494319709639,0.0001306195633495,-40.549072424014,0.0001780904487889,1.6800000000000002,0.4426488450227789,-0.858,0.4044650788387051,1.108,0.3775950211536163,2.234,0.2998132752230964,2.3840000000000003,3.333301366513385,4.2010000000000005,1.5768481220460009,-0.1949999999999998,6.4375001359223285,-4.589,0.7834743135546941,-1.544,1.1638977618330573,-2.1885000000000003,3.1049058761901307,0.0328226999999999,0.0025393053040546,0.007417905,0.0004215473644586,0.0069625755,0.0004305410556085,6443.2385,15.062081546054278,888.752,0.0,1481.254,0.0,8813.2445,15.062081546054278,41.278000000000006,0.011313708498981,2.9810000000000003,0.0,4.968,0.0,49.227,0.011313708498981,39.4295,0.1407142494561241,33.224000000000004,0.0410121933088221,42.583,0.0,115.2365,0.0997020561473019,-0.3838020499999999,1.2374368670688638e-05,-0.3231952,0.0004456186935037,0.0606068499999999,0.0004332443248329,-0.35349865,0.0002290318864263,10347.020431,0.366251614169435,163.68187799999998,0.0026035671683172,-2132.4964545989446,0.0001463079902214,-2129.3607565214747,0.0,-3.135698077470352,0.000146307990221,1.865256858896415,0.3763829499836493,-0.8565871993980148,0.2263009630530662,0.7659761792257009,0.4021888727192081,2.223061038047724,0.2644238197143898,0.029705529748199,0.0028051749106782,0.0068979979005782,0.0003536861556116,0.0064789315814637,0.0002239809275972,-119.48598118063028,0.0002038124751487,1253.0214858659526,6.937628587349869,-5425.6060387851285,13.883094997540695,2159.5849635024674,6.9455919070774526,-0.2990171430454299,0.0009686946708006,-0.0316796050928388,0.0009572262218937,0.2673375379525909,0.0019259208926943,7.274628680243133,1.6491972380899986,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][=C][Ring1][S][H],InChI=1S/C8H4Cl2N2S2/c9-5-2-1-3-6(4-5)11-8-7(10)12-14-13-8/h1-4H/b11-8+,[H]c1c([H])c(Cl)c([H])c(/N=c2/ssnc2Cl)c1[H]
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360773,[H]c1c([H])c(Cl)c2c([H])c([H])c([H])c(Cl)c2c1[H],195.984655552,0.0,18.0,0.0,12.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-33.578388945001336,1.763426270427494e-06,-29.258910567188,0.0,-4.319478377813337,1.7634262692745393e-06,-33.44369550855867,3.99771391528135e-06,-33.48944996367266,3.0122318636517103e-06,0.0,0.0,-0.001,0.0017320508075688,-0.002,0.0017320508075688,0.0023333333333333,0.0015275252316519,9.294666666666666,0.0023094010767582,3.518666666666667,0.0035118845842839,-7.5506666666666655,0.0023094010767587,-0.7319999999999999,0.0045825756949558,1.655,0.0088881944173155,-1.744,0.0029999999999999,0.0467553866666666,8.998518396556003e-07,0.0169891966666666,1.0665989561430328e-06,0.0124612533333333,6.230837289903255e-07,4323.7046666666665,0.4107582419542758,888.752,0.0,1481.254,0.0,6693.711,0.4112857887167395,31.942666666666668,0.0037859388971989,2.9810000000000003,0.0,4.968,0.0,39.89166666666667,0.0037859388972012,24.487333333333336,0.0020816659994676,30.09,0.0,41.721,0.0,96.29833333333332,0.0020816659994607,-0.3884437333333333,8.740900029937317e-06,-0.2809999999999999,1.1416216536123092e-05,0.1074436999999999,1.9967723956431066e-05,-0.3347218666666666,2.0647840887296325e-06,6782.912484666667,0.0209872649561105,132.16583266666666,0.0001987594861601,-1304.3861615666983,3.3733607944540563e-06,-1300.973250622918,0.0,-3.4129109437806164,3.3733609638617045e-06,0.0002449694615262,0.0003057001111376,-0.0010701073042099,0.0004637432657027,-0.0035607773168162,0.0024067094826147,0.0038402064392579,0.0021923491586195,0.0468180270352742,9.424310793322244e-07,0.0171780488811532,1.3371002412171725e-06,0.0125670724453466,7.445025802768014e-07,-80.20663213309838,9.092863604239076e-05,805.7344688356625,0.0190342871593129,-3389.389721991964,0.0381559554670661,1359.48598556897,0.0191932142445721,-0.2981516597378473,5.085890691158784e-06,0.0011051117757619,1.678119664278536e-05,0.2992567715136094,2.142968664725791e-05,8.143195712365433,2.92369349818,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Ring1][#Branch2][=C][Ring1][S][H],InChI=1S/C10H6Cl2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,[H]c1c([H])c(Cl)c2c([H])c([H])c([H])c(Cl)c2c1[H]
360775,[H]c1c([H])c(Cl)c2c(c(N([H])[H])nn2[H])c1[H],167.02502487200002,0.0,17.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.365110399006,1.4899360620388744e-06,-27.213968801969,0.0,-4.151141597037004,1.489936060501214e-06,-31.23408093250833,4.681646205911671e-06,-31.278479613961,6.755436598465824e-06,-1.3633333333333333,0.0104083299973306,1.6316666666666668,0.1834293687862806,-0.0856666666666666,1.1045824248707443,2.316666666666667,0.007505553499465,1.436,0.2683076592272386,-2.087,0.726638837387598,1.4256666666666666,0.0180092568789868,1.266,4.281909971029283,0.258,0.4754797577184543,-2.861333333333333,0.2811695810953478,0.06035093,4.877632622489648e-06,0.0257967433333333,2.081665999467659e-08,0.0180805666666666,4.21228362450894e-07,3969.0116666666663,2.151422165297509,888.752,0.0,1481.254,0.0,6339.018,2.1518598932076927,30.032666666666668,0.0094516312525058,2.9810000000000003,0.0,4.968,0.0,37.98166666666666,0.0094516312525063,21.77733333333333,0.0141891977691945,30.429,0.0,41.239,0.0,93.445,0.0137477270848606,-0.3603112,6.353935788155275e-05,-0.2519627666666666,1.421489828781777e-05,0.1083484,5.647556993957765e-05,-0.306137,3.634872762560742e-05,4921.696519,0.0268023018974107,111.06955666666666,0.0003356699768103,-894.199650770793,2.6173001895827765e-05,-891.1575525241678,0.0,-3.042098246625073,2.6173001883922497e-05,-0.8935989491335162,0.0095316361511853,1.5069763183492535,0.1662357983484592,-0.0641964879965569,0.9863323833352612,1.934068423740708,0.00852080591344,0.054074657378476,0.000273914364225,0.0233971706911486,2.2556191587386044e-05,0.0164528785983101,1.688799570911718e-05,-62.78622157674268,0.0002830930607043,655.8223050676417,0.0079923290042454,-2524.439307516959,0.015520016377407,1037.212516667484,0.0078184485372276,-0.2733702079491227,9.901462762411414e-05,0.0320530148610405,1.3985600912363337e-05,0.3054232228101632,9.959552522564908e-05,8.310993485176477,2.94831165176,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][Branch1][=C][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][Ring1][Branch2][H][=C][Ring1][#C][H],"InChI=1S/C7H6ClN3/c8-5-3-1-2-4-6(5)10-11-7(4)9/h1-3H,(H3,9,10,11)",[H]c1c([H])c(Cl)c2c(c(N([H])[H])nn2[H])c1[H]
360780,[H]c1c([H])c(Cl)c2c(c([H])nn2[H])c1[H],152.01412584,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.926918453457333,4.685778095622604e-07,-24.214661876754,0.0,-3.712256576703336,4.6857781073164173e-07,-27.813212405012,4.62093573363159e-06,-27.85436695049,2.674541004325595e-06,-1.1266666666666667,0.0011547005383791,-0.351,0.0,-0.0236666666666666,0.0040414518843273,1.1806666666666663,0.0011547005383793,-2.023,0.0,4.250666666666667,0.0020816659994664,2.415,0.0017320508075685,0.1753333333333332,0.0127410099024109,0.131,0.0112694276695846,-0.3923333333333333,0.0015275252316518,0.06085811,5.329624752273188e-06,0.03827511,6.533758489531706e-07,0.0234971799999999,9.72162537849351e-07,2967.081,0.4948646279537285,888.752,0.0,1481.254,0.0,5337.087333333333,0.4952194799619971,23.827,0.0010000000000012,2.9810000000000003,0.0,4.968,0.0,31.776,0.0010000000000012,15.889666666666663,0.0049328828623161,29.768,0.0,40.959,0.0,86.617,0.0043588989435411,-0.3885363333333333,1.3432919762092089e-05,-0.2643833,2.7712993342425332e-05,0.1241529666666666,1.982431167363327e-05,-0.3264598333333333,1.9368617228215653e-05,4116.56323,0.0224893061473795,102.09485733333332,0.000296351705471,-838.8953896463305,5.93472751921498e-06,-836.1326431225729,0.0,-2.7627465237578317,5.934727511324336e-06,-1.1337861550052166,0.0002669179615982,-0.3171919340516186,0.0013788875964296,-0.0224445451702555,0.0037096778760065,1.1775379971307447,0.0006489463347882,0.0559999811705343,4.871805422690928e-06,0.0348323542993242,4.874659953191444e-07,0.0214748575706995,8.680549865054438e-07,-57.71284227117851,0.0002491454401789,558.4250512992675,0.0165444120074502,-2254.8882313005174,0.0325087148012957,915.2879855173928,0.0162194084705526,-0.3044123252199575,1.4062189096035153e-05,0.0234417802391101,2.4790106082626588e-05,0.3278541054590677,1.2470384908819662e-05,8.921369205288874,3.378376037153333,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][=C][Ring1][=N][H],"InChI=1S/C7H5ClN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)",[H]c1c([H])c(Cl)c2c(c([H])nn2[H])c1[H]
360781,[H]c1c([H])c(Cl)c2c(c1Cl)C(=O)C(=O)N2[H],214.954083696,0.0,16.0,0.0,13.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.81861190984933,3.793954992700328e-07,-34.632907594680994,0.0,-4.18570431516834,3.793955003805261e-07,-38.714574090236,4.1837277781735656e-06,-38.76402333928001,8.360729761324225e-07,-5.485666666666667,0.0011547005383793,2.01,0.0,-0.0516666666666666,0.0040414518843273,5.842666666666666,0.0011547005383786,-12.194666666666668,0.0041633319989323,5.697,0.004582575694956,3.45,0.0026457513110645,-0.1136666666666666,0.0315013227235513,0.1676666666666666,0.0080829037686547,8.745,0.0017320508075688,0.0265949733333333,1.648463931461837e-06,0.0188362866666666,6.350065616460236e-07,0.0110265666666666,3.365016097037018e-07,5069.793000000001,1.1817135862804968,888.752,0.0,1481.254,0.0,7439.799333333333,1.1822666083982551,34.47933333333334,0.0035118845842859,2.9810000000000003,0.0,4.968,0.0,42.428333333333335,0.0035118845842859,30.032666666666668,0.0100166528008778,32.047,0.0,41.995,0.0,104.07466666666666,0.0100166528008833,-0.4081044666666666,1.2271240089506247e-05,-0.3417157999999999,1.356318546659224e-05,0.0663886,4.222558466147944e-06,-0.3749101666666666,1.275003267973602e-05,6216.428393333333,0.0095357947929304,123.57270333333334,0.0001145265616904,-1431.4230674092223,3.688475336071969e-06,-1428.345348922283,0.0,-3.0777184869398297,3.688475335286298e-06,-4.897113726491578,0.0009772936185228,1.8683403040491315,0.0006215225928683,-0.0490377851139227,0.0034110988110687,5.241643907466504,0.001125793232664,0.0265313610533061,1.717243120071787e-06,0.0189169079252302,6.237178671050216e-07,0.0110431418001949,3.4519705831553085e-07,-88.99568196618667,0.0002356725970862,930.8374283407912,0.0163670351438743,-3814.584595878367,0.0326509767742086,1541.328825693841,0.0165056643668214,-0.3278368719913201,3.725636560625761e-06,-0.0498848697308077,2.2525934813004304e-05,0.2779520022605123,2.076563350622917e-05,7.563463114311706,1.80652675004,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2][H],"InChI=1S/C8H3Cl2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2H,(H,11,12,13)",[H]c1c([H])c(Cl)c2c(c1Cl)C(=O)C(=O)N2[H]
360814,[H]c1c([H])c(Cl)c2c(c1[H])C(=O)C(=O)N2[H],180.993056048,0.0,16.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.771147392536,9.829586027457045e-08,-30.543865223655995,0.0,-4.227282168880006,9.82958608340007e-08,-34.658869469366664,3.026518644469014e-06,-34.70484717100367,1.0368860113683123e-06,-5.128,0.0017320508075688,2.5113333333333334,0.0025166114784235,0.0416666666666666,0.0247857485933617,5.71,0.0,-9.102333333333334,0.0096090235369324,11.140666666666666,0.0040414518843268,0.9233333333333332,0.0092915732431775,0.0793333333333333,0.0983073411975592,-0.0646666666666666,0.0606657509088392,8.179,0.0010000000000005,0.0450063733333333,2.218858565398672e-07,0.02300613,1.0535653752917777e-07,0.0152240133333333,3.5118845842222275e-08,4236.832333333333,0.5814777152510847,888.752,0.0,1481.254,0.0,6606.8386666666665,0.5809219683688076,30.60033333333333,0.0020816659994664,2.9810000000000003,0.0,4.968,0.0,38.54933333333333,0.0020816659994688,24.285666666666668,0.0051316014394453,31.005,0.0,41.477,0.0,96.76833333333332,0.0047258156262443,-0.4038810666666666,7.579797710583022e-06,-0.3367065999999999,7.64918296290913e-06,0.0671744666666666,2.5166114784637824e-07,-0.3702938333333334,7.563949585626668e-06,4980.21127,0.0109405584410302,110.98657099999998,0.0001212971557722,-971.9750549280484,5.180124643310715e-06,-968.8591921279492,0.0,-3.115862800099459,5.180124741436792e-06,-4.47147016286426,0.0007902473904817,2.0892045527118213,0.0023312583932662,0.0380199066953339,0.0206885644557693,4.935641308444443,0.0011305593772186,0.0398991136968849,1.0364221892373107e-06,0.0231162071664857,8.717369036153797e-08,0.0146363879843098,1.561084218117963e-07,-68.51999599377665,0.0001649729425304,729.0932142848878,0.0052760718112869,-2777.408539648337,0.0103527573917697,1144.8686579938003,0.0052465770271312,-0.3257943085942843,1.3298377971636176e-05,-0.0448079201676147,1.53969297379228e-05,0.2809863884266696,2.09117413294072e-05,7.646033010033478,1.827911282253332,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2][H],"InChI=1S/C8H4ClNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)",[H]c1c([H])c(Cl)c2c(c1[H])C(=O)C(=O)N2[H]
360825,[H]c1c([H])c(Cl)c2c(c1[H])C([H])([H])C(=O)N2[H],167.013791492,0.0,17.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.759415304445,1.0049821070832643e-06,-27.563223801152,0.0,-4.196191503293002,1.0049821073774573e-06,-31.62918405744533,2.9698392098296325e-06,-31.67324448248833,3.783650320233662e-06,-2.639,0.0017320508075689,-2.325,0.0017320508075689,0.2573333333333333,0.0145716619962628,3.527333333333333,0.0005773502691894,-11.032666666666666,0.0058594652770825,-5.309,0.0069999999999998,6.095666666666666,0.0025166114784233,0.8723333333333333,0.0750355471315651,0.0483333333333333,0.0102143689640297,4.937,0.0036055512754636,0.0486931333333333,5.086701616305681e-06,0.0283041066666666,2.7371944273898186e-06,0.0179590266666666,7.100234737895091e-07,3759.635,1.0115666068034754,888.752,0.0,1481.254,0.0,6129.6410000000005,1.0115666068035611,28.659,0.0036055512754639,2.9810000000000003,0.0,4.968,0.0,36.608,0.0036055512754661,20.93766666666667,0.0080208062770107,30.557,0.0,41.238,0.0,92.733,0.0079999999999991,-0.3948866,1.66433169767505e-06,-0.2524647,6.65657569624832e-06,0.1424219333333333,5.3687366608309e-06,-0.3236756333333333,3.980368492096467e-06,4793.031972,0.0170497069472705,108.76547766666664,0.0001845652549445,-898.0593085064658,5.05194596719064e-06,-894.8874981751029,0.0,-3.171810331362773,5.051945955441808e-06,-2.184613600400709,0.000667339230701,-2.0313502869240736,0.0013999104161223,0.2220076185522805,0.0105375536090281,2.991368122084776,0.0007164465582898,0.0405831852920613,3.815431040016719e-06,0.0278245831452823,3.4482809827410106e-06,0.0165576178471302,8.887307680594101e-07,-62.93459178393962,0.0001258239764281,651.1218904546263,0.0099308761895494,-2520.717240114948,0.0196656032250951,1034.4798640761037,0.0098618499452463,-0.305131570252764,3.595760476993531e-06,0.0377689100859983,9.385455922380067e-06,0.3429004803387623,1.1477562632216557e-05,9.330802130690197,3.8755001967066662,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][#Branch2][H],"InChI=1S/C8H6ClNO/c9-6-3-1-2-5-4-7(11)10-8(5)6/h1-3H,4H2,(H,10,11)",[H]c1c([H])c(Cl)c2c(c1[H])C([H])([H])C(=O)N2[H]
360893,[H]c1c([H])c(Cl)c2c(c1[H])N([H])C(=O)C2([H])[H],167.013791492,0.0,17.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.76015976594733,1.1799586036970789e-06,-27.56322380115198,0.0,-4.196935964795341,1.1799586040704633e-06,-31.629957778924,5.292854227741419e-06,-31.67398442177267,9.0929311771436e-07,3.1726666666666667,0.0011547005383791,-1.7759999999999998,0.0017320508075688,-0.0126666666666666,0.015695009822658,3.636,0.0009999999999998,-12.556333333333331,0.0015275252316521,-4.11,0.0065574385243016,7.701666666666667,0.0025166114784237,0.8166666666666668,0.0839364839228647,-0.0016666666666666,0.0120554275466834,4.854666666666667,0.0037859388972001,0.05145379,6.06247474221804e-06,0.0267358199999999,2.2516660503138426e-07,0.0176512366666666,6.132971003797025e-07,3752.7453333333337,1.1847705825745614,888.752,0.0,1481.254,0.0,6122.751333333334,1.184770582574798,28.671000000000003,0.0026457513110649,2.9810000000000003,0.0,4.968,0.0,36.620000000000005,0.0026457513110698,20.84733333333333,0.0125830573921185,30.576000000000004,0.0,41.238,0.0,92.662,0.0125299640861388,-0.3986739333333333,4.41172679719789e-06,-0.2523619666666666,2.1337603739292012e-05,0.1463119666666666,1.7431676148142883e-05,-0.3255179333333333,1.2737870046937125e-05,4793.938977666668,0.0051224141125691,108.77493566666668,7.811743297260766e-05,-898.0604008268498,8.789060854289273e-06,-894.8874981751027,0.0,-3.172902651746957,8.789060799553018e-06,2.7144367250783907,0.0005872587365077,-1.6472048318481207,0.0012000407874911,-0.0044298213990079,0.0125174534534547,3.1751495896559443,0.0011270877453767,0.0464747309119977,6.618339852162363e-06,0.0265635787581844,1.7052039091239266e-07,0.0169554908011826,8.385240478893357e-07,-62.93513015369577,0.0002748960778125,649.8778436086619,0.0173509095302922,-2518.3235504645404,0.034459925691619,1033.329803778709,0.0173921558242352,-0.3073749187797281,8.013297567467604e-06,0.0392857206894146,1.1990322620176908e-05,0.3466606394691429,7.924819289065973e-06,9.433121324850635,3.981353449753333,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][=Branch2][Branch1][C][H][H],"InChI=1S/C8H6ClNO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)",[H]c1c([H])c(Cl)c2c(c1[H])N([H])C(=O)C2([H])[H]
360894,[H]c1c([H])c(Cl)c2c(c1[H])N([H])C(=O)C2=O,180.993056048,0.0,16.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.77138814219,1.6144441113192198e-07,-30.543865223656,0.0,-4.227522918534,1.6144440835859126e-07,-34.659065301576334,3.7509012837859873e-06,-34.704957627474336,1.4521687230119734e-06,-5.302666666666667,0.0011547005383784,-4.409,0.0017320508075688,0.2466666666666666,0.0125033328890074,6.900666666666666,0.0005773502691892,-13.014666666666663,0.004725815626252,-6.339333333333333,0.0032145502536639,5.224333333333333,0.0045092497528231,0.2733333333333332,0.0230072452356498,0.1336666666666666,0.0305505046330388,7.789999999999999,0.0036055512754639,0.0418128933333333,1.528441471997752e-06,0.0261714366666666,1.6840526515917893e-06,0.0160964133333333,5.765703195047992e-07,4219.219333333333,1.0833255897154428,888.752,0.0,1481.254,0.0,6589.225333333333,1.083325589716813,30.525,0.0026457513110646,2.9810000000000003,0.0,4.968,0.0,38.474,0.0026457513110641,24.21633333333333,0.0109696551146034,30.895,0.0,41.477,0.0,96.58833333333332,0.0109696551146021,-0.3997932666666666,6.264449962621102e-06,-0.3327028999999999,1.0235233265529655e-05,0.0670903333333333,4.54459385790672e-06,-0.3662480999999999,8.166394553345095e-06,4990.758283,0.0015895134477409,111.10299233333336,2.1385353238308425e-05,-971.9723895383404,6.297271177235073e-06,-968.8591921279494,0.0,-3.113197410390891,6.297271277734698e-06,-4.758579347502775,0.0021159747177882,-4.138970901562842,0.0011713109085563,0.2331573506557742,0.0111029870851172,6.311070080274402,0.0007806288352414,0.032790464551324,1.4517514615515415e-06,0.0262761578079923,2.0806367388668854e-06,0.014587049639915,5.254830912378117e-07,-68.52222774461788,0.0001922837630066,736.0052211473823,0.0111200745112551,-2791.5776566789696,0.022147921797722,1152.130639682495,0.0112081561895754,-0.3261163880462366,8.102526269858622e-06,-0.0421378556246714,1.5066612240522168e-05,0.283978532421565,2.167936203744332e-05,7.727453437136176,1.8256218964666664,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][=Branch2][=O],"InChI=1S/C8H4ClNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)",[H]c1c([H])c(Cl)c2c(c1[H])N([H])C(=O)C2=O
360918,[H]c1c([H])c(Cl)c2c(c1[H])S(=O)(=O)N([H])C2=O,216.960041668,0.0,17.0,0.0,13.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-39.942865908599664,1.209432260016928e-07,-35.66463267306899,0.0,-4.278233235530673,1.2094322313664718e-07,-39.82886952763834,2.666524470496417e-06,-39.87854068440067,4.884410930995169e-06,3.8426666666666662,0.0025166114784236,0.0083333333333333,0.0076376261582597,0.1363333333333333,0.01950213663508,3.846,0.0026457513110645,14.155,0.0160934769394311,-4.78,0.0314324672910033,-13.881,0.0062449979983988,-0.1343333333333333,0.0234591844132172,-1.716,0.132366914295076,-0.274,0.0213775583264319,0.0377291366666666,1.3285455706648802e-06,0.0178112733333333,2.930534649740679e-06,0.01299256,1.5989684174490848e-06,5235.095,2.018801872398011,888.752,0.0,1481.254,0.0,7605.101666666666,2.0184078709048685,36.00866666666667,0.0005773502691882,2.9810000000000003,0.0,4.968,0.0,43.958,0.0,30.932666666666663,0.016165807537309,31.592,0.0,42.017,0.0,104.54166666666669,0.0161658075373138,-0.4269039666666667,3.267068002553745e-05,-0.3130101,4.534004852226816e-05,0.1138938666666666,1.2715869350228e-05,-0.3699570333333333,3.9001581164543534e-05,6656.233530666667,0.0258579773051141,127.925779,0.0003485871483531,-1407.030401844918,1.6673455504158922e-05,-1404.0097006257954,0.0,-3.0207012191231875,1.6673455461085e-05,3.728835902550733,0.0019198051888048,-0.0180006035440677,0.0072889360950825,0.1276710007322305,0.0172263230818,3.731095422326372,0.0023719510888088,0.0339734300628739,1.678681789090444e-06,0.0179104441505357,2.941528936967381e-06,0.0125647284961504,1.6709124771045402e-06,-89.73416056047002,0.0002632595427442,1027.6109237671733,0.0422056170617936,-3973.6157012069775,0.0843712316789438,1628.718011392856,0.042428602189882,-0.3580919801167144,1.7525946376043337e-05,-0.0220587439383836,5.692155744385525e-05,0.3360332361783307,4.188185692684472e-05,9.14393480294303,3.099211563413333,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][C][Ring1][#Branch2][=O],"InChI=1S/C7H4ClNO3S/c8-4-2-1-3-5-6(4)7(10)9-13(5,11)12/h1-3H,(H,9,10)",[H]c1c([H])c(Cl)c2c(c1[H])S(=O)(=O)N([H])C2=O
360967,[H]c1c([H])c(Cl)c2c(c1[H])c([H])c([H])c(=O)n2[H],179.013791492,0.0,18.0,0.0,12.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.88991214850433,5.26866764616647e-07,-29.356520172517,0.0,-4.53339197598734,5.268667632568128e-07,-33.753376665911,6.770663149648123e-06,-33.798762519471666,3.179543738296632e-06,4.085,0.0017320508075688,-2.7950000000000004,0.001732050807569,-0.2213333333333332,0.0141891977691951,4.954666666666667,0.0005773502691901,-9.769,0.0115325625946707,8.638,0.0043588989435411,5.485333333333334,0.0061101009266079,0.7863333333333333,0.0629152869605895,-0.8313333333333333,0.0015275252316518,4.283666666666667,0.0106926766215638,0.0404297466666666,2.906928505022548e-06,0.02577818,4.820051866941594e-06,0.0157414366666666,1.6563010998410908e-06,4119.721666666667,0.7621983556352241,888.752,0.0,1481.254,0.0,6489.727666666667,0.7621983556358289,31.200333333333333,0.003214550253664,2.9810000000000003,0.0,4.968,0.0,39.14933333333334,0.003214550253663,23.112666666666662,0.0090184995056462,30.965666666666667,0.0005773502691903,41.445,0.0,95.52266666666668,0.0090184995056457,-0.3976392666666666,7.071303510156012e-06,-0.2905195,2.5899999999988432e-05,0.1071197333333333,2.933672328899278e-05,-0.3440793666666666,1.2026775683136324e-05,5684.195230333334,0.0088565944550103,119.85457666666666,8.485477791308461e-05,-936.122827168252,1.3821154306419529e-05,-932.6855976790648,0.0,-3.437229489187454,1.382115436320511e-05,3.5957866561163017,0.0018484761536251,-2.674865338680912,0.0013931384701073,-0.1850648736962958,0.0120451358854131,4.485413614927741,0.0006271474314062,0.0339477736603406,2.357775850018441e-06,0.0257234582506924,5.069472058378983e-06,0.0146344611798584,1.5653144712528156e-06,-66.67213077514377,0.0002446964906981,732.185237407182,0.0255653723025591,-2732.958992993454,0.0509024074391958,1131.3327988093895,0.025592101814072,-0.3058326457856116,1.7504653561654134e-05,-0.0051250742061511,2.2508722666372875e-05,0.3007075715794604,3.7561883930543136e-05,8.18267401327733,2.914877911626666,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][Branch1][C][H][=C][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)",[H]c1c([H])c(Cl)c2c(c1[H])c([H])c([H])c(=O)n2[H]
360988,[H]c1c([H])c(Cl)c2c(sc3c(=O)n([H])c([H])nc32)c1Cl,269.9421391080001,0.0,20.0,0.0,16.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-45.757196554148,1.0339223611999416e-06,-40.59765718265201,0.0,-5.159539371495994,1.0339223594146667e-06,-45.624694045939,2.175470589331329e-06,-45.679165710036,5.042258280136037e-07,0.674,0.0,-2.8543333333333334,0.0064291005073286,-0.7709999999999999,0.0226053091109146,3.0323333333333333,0.0005773502691894,17.753666666666664,0.0058594652770817,-10.444666666666665,0.0349618840072061,-19.0,0.0295127091267464,-3.1983333333333337,0.0720023147776049,-5.413666666666667,0.0699738046223969,1.2463333333333333,0.0353459097114974,0.0174607733333333,1.4361522667653366e-06,0.01212394,6.122091146003798e-07,0.0071555216666666,2.1947513146907798e-07,6449.785333333333,0.6960850043877148,888.752,0.0,1481.254,0.0,8819.791666666666,0.6956330450260455,43.63,0.0049999999999998,2.9810000000000003,0.0,4.968,0.0,51.579,0.0050000000000034,38.641,0.00360555127546,33.333,0.0,42.672,0.0,114.645,0.0036055512754639,-0.3920051,9.752435593201533e-06,-0.3007419666666666,9.15113836268957e-06,0.0912631666666666,1.484396622653142e-05,-0.3463735,5.823229344617849e-06,10767.325324666666,0.0104715912991622,165.257243,7.350510186656726e-05,-1885.7958115732672,8.776556274496061e-06,-1881.9617064306,0.0,-3.834105142667568,8.776556311586824e-06,0.6581822715390344,0.0015057489670147,-2.5997004632102905,0.0072467422621306,-0.7023473409718277,0.0239677935092177,2.7722477063990687,0.0007083488826198,0.0172548488083544,1.4890852975012228e-06,0.0119544489645341,7.220705765880656e-07,0.007061894531111,2.250009388567172e-07,-114.3266875077824,0.0001120767675722,1385.456071304352,0.0167024051903895,-5345.750651765754,0.0337266258185141,2188.8376664770108,0.017078981916918,-0.2978928609583325,1.919928512737175e-05,-0.0138077029490316,1.0628637337841052e-05,0.2840851580093008,2.2501673087028e-05,7.730354868654289,2.4833985334333324,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][=N][C][=Ring1][=Branch2][Ring1][N][=C][Ring2][Ring1][C][Cl],"InChI=1S/C10H4Cl2N2OS/c11-4-1-2-5(12)8-6(4)7-9(16-8)10(15)14-3-13-7/h1-3H,(H,13,14,15)",[H]c1c([H])c(Cl)c2c(sc3c(=O)n([H])c([H])nc32)c1Cl
360992,[H]c1c([H])c(Cl)c2sc(N([H])N([H])[H])nc2c1Cl,232.95812352,0.0,18.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.64474848056134,0.0019750267704715,-34.449468043396,0.0,-4.195280437165335,0.001975026770481,-38.519633036824,0.001994671854947,-38.572811556391336,0.002296163874837,3.515333333333333,1.626725033105883,-0.4666666666666666,0.5139322264008488,0.576,0.2262388118780683,3.694333333333333,1.3616961237123846,19.76,9.00238240689652,-1.43,0.82908865629678,-15.058000000000002,8.30620099684567,1.4029999999999998,0.2390125519716486,4.151,3.0216862841797463,-4.702,1.4878571840065833,0.0198509,1.876900636687936e-05,0.0174650633333333,4.352393977269655e-07,0.0093071303333333,5.8313773101500526e-06,6099.807000000001,93.64921797858288,888.752,0.0,1481.254,0.0,8469.813,93.64921797858229,39.38766666666667,0.1791265846638465,2.9810000000000003,0.0,4.968,0.0,47.336666666666666,0.1791265846638443,37.108,0.6387143336422023,32.58133333333333,0.0015275252316514,42.234,0.0,111.92366666666668,0.6397158223252942,-0.3838002666666666,0.0025013500161579,-0.2605960333333333,0.0030490617906715,0.1232041666666666,0.0005490773199954,-0.3221981333333333,0.0027751104650685,8109.255485333332,3.802166169267685,143.192943,0.0269128181541858,-1751.6993250558164,0.0006225109872118,-1748.615637868804,0.0,-3.0836871870120226,0.0006225109870806,3.4112955144192867,1.5908900967473822,-0.8888056542964953,0.4341819719478049,0.7472133265736106,0.3238226213649666,3.7338890960111626,1.1786751896337353,0.0198675899218662,4.606176922583972e-05,0.0170161602239395,8.213291792357193e-05,0.0091828248871408,3.103918823936108e-05,-102.04062881218012,0.0015877499247349,1067.158661368657,0.2409090179098504,-4530.357822269889,0.1202806265592624,1813.549995908458,0.2330581042038936,-0.2908041304986853,0.0030456857787713,0.0379317082362351,0.0038686743069657,0.3287358387349204,0.0008254773055899,8.945362402151416,3.352557860833333,[H][C][=C][Branch1][C][H][C][Branch1][C][Cl][=C][S][C][Branch1][#Branch2][N][Branch1][C][H][N][Branch1][C][H][H][=N][C][Ring1][#Branch2][=C][Ring1][S][Cl],"InChI=1S/C7H5Cl2N3S/c8-3-1-2-4(9)6-5(3)11-7(12-10)13-6/h1-2H,10H2,(H,11,12)",[H]c1c([H])c(Cl)c2sc(N([H])N([H])[H])nc2c1Cl
360994,[H]c1c([H])c(Cl)n2c(N([H])[H])nnc2c1[H],168.02027384,0.0,16.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.637795886916333,3.071133799772704e-06,-27.633013827947,0.0,-4.004782058969333,3.071133799772704e-06,-31.519258740496337,1.5921121592208157e-06,-31.563199480851665,1.5463206723343363e-05,-0.5496666666666666,0.0800020833062073,-4.752,0.0655972560401732,0.0729999999999999,0.9305627329739784,4.844666666666667,0.0089628864398326,12.677333333333332,0.5376916712515956,-3.76,0.282883368192618,-13.161333333333332,0.0353600527903066,-1.7256666666666665,3.527911610759733,1.1483333333333334,0.1200930195029391,0.484,0.5239456078640224,0.0447254899999999,4.437307742254966e-06,0.0386507399999999,1.1347145015376331e-05,0.0207456566666666,3.754388543203704e-06,3795.301,3.920159818170623,888.752,0.0,1481.254,0.0,6165.307666666667,3.920250544714372,28.618,0.0095393920141696,2.9810000000000003,0.0,4.968,0.0,36.567,0.0095393920141686,21.036666666666665,0.0345012077083295,30.188333333333333,0.0005773502691893,41.256,0.0,92.481,0.0340000000000006,-0.3703369666666665,1.5839928451086763e-05,-0.2772362333333333,1.789869641439959e-05,0.0931007333333333,1.5103752293168255e-05,-0.3237866333333333,1.5093155181557055e-05,4614.209510000001,0.0508558978979738,106.73744033333334,0.0005239850506701,-910.1934276662288,2.0993804202236787e-05,-907.379376923143,0.0,-2.81405074308581,2.0993803997316623e-05,-0.6171580675269108,0.076774910598739,-4.639478811392372,0.0626750718470358,0.0787812946867013,0.9054946552647538,4.739724239978419,0.0067555000000811,0.0438948300297646,5.988434743643464e-06,0.0378267289322775,8.185440408590414e-06,0.0203326476305053,3.537760901168225e-06,-63.63890060919014,0.0001446349770119,677.6241141231106,0.0368912139836412,-2589.0616413260195,0.0766290182245953,1064.8911813984178,0.0398528051004463,-0.275902779401628,5.29096460019524e-05,0.0094389702986642,2.3170441952137173e-05,0.2853417497002922,6.942250971285638e-05,7.764548487794532,2.533401295026667,[H][C][C][Branch1][C][H][=C][Branch1][C][Cl][N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][=C][Ring1][Branch2][C][=Ring1][=C][H],"InChI=1S/C6H5ClN4/c7-4-2-1-3-5-9-10-6(8)11(4)5/h1-3H,(H2,8,10)",[H]c1c([H])c(Cl)n2c(N([H])[H])nnc2c1[H]
363295,[H]c1c([H])c(F)c([H])c(-c2nnn([H])c2[H])c1[H],163.05457541200002,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.653872331033334,6.4835656363232645e-06,-29.144080002611,0.0,-4.509792328422342,6.483565637018464e-06,-33.516136461523665,2.977456573461815e-06,-33.561274749221,5.966028357840429e-06,-1.5336666666666667,0.5629301318399411,-5.480666666666667,0.6717896496175966,1.7626666666666668,1.513718049483897,6.127,0.0,5.390999999999999,1.3011368106390653,6.986,1.146535651429994,-2.989333333333333,1.4893375484870222,-0.1159999999999999,1.3396910091509906,4.144666666666667,0.7647276203546813,-2.401333333333333,2.752892357745456,0.0810096066666666,9.08515455747718e-06,0.0184936633333333,9.127065976174678e-07,0.01505876,1.4636939570831226e-06,3998.56,2.3632310509130265,888.752,0.0,1481.254,0.0,6368.566666666666,2.36268836991534,29.727666666666668,0.0056862407030783,2.9810000000000003,0.0,4.968,0.0,37.67666666666667,0.0056862407030766,23.194333333333333,0.0086216781042534,30.649,0.0,41.158,0.0,95.00133333333332,0.0086216781042494,-0.3893105333333333,9.110616517740376e-06,-0.2591653666666667,1.3401616817873709e-05,0.1301451666666666,5.996943666010971e-06,-0.3242379666666666,1.104370107046513e-05,4716.011870666666,0.0137554007334635,108.40006733333333,0.0002288194338931,-571.9137265592208,6.72865032105014e-06,-568.5814738051333,0.0,-3.332252754087563,6.728650333754182e-06,-1.1935506778334548,0.5273098128789481,-5.0427636824457,0.6340549440609182,1.704267855461124,1.4193957025294983,5.61738978624734,7.946030174993715e-05,0.0710557868828066,4.564168434437804e-06,0.0184981991092778,8.318043650573928e-07,0.014679469827245,1.6410736956908505e-06,-53.230276990925496,0.000114961541025,636.3638711252216,0.0019306392823238,-2039.6102771004305,0.0031379348688707,884.571843347465,0.0013267379992423,-0.3103197148581222,3.912463790339558e-05,0.0274919289010233,2.2755756212974677e-05,0.3378116437591456,5.965788807483319e-05,9.192327762987617,3.541432188233333,[H][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Ring1][S][H],"InChI=1S/C8H6FN3/c9-7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)",[H]c1c([H])c(F)c([H])c(-c2nnn([H])c2[H])c1[H]
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385969,[H]c1c([H])c(OS(=O)(=O)N([H])[H])c([H])c([H])c1Cl,206.975691732,0.0,18.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.834906472137,0.0007343888782499,-34.65830182957599,0.0,-4.17660464256101,0.0007343888782499,-38.705182687629,0.0007769846403806,-38.756217552286,0.0003037711572854,1.269,0.9977740225121118,-0.7513333333333332,3.796148881871381,-0.8446666666666666,2.831865521760053,4.254,0.7906813517467071,-1.124,4.958767487995379,-5.095333333333333,13.01542217268934,1.232666666666666,4.486234204021601,-2.9643333333333337,9.119032313427413,2.6246666666666667,0.7299125518398306,-0.109,1.0490200188747592,0.0812544633333333,0.0026683666558839,0.0109022199999999,0.000340742153688,0.0103115266666666,0.0004363766107771,5598.328666666667,39.82854795662716,888.752,0.0,1481.254,0.0,7968.335,39.8282696209612,37.434666666666665,0.1172404935733975,2.9810000000000003,0.0,4.968,0.0,45.38399999999999,0.1174776574502557,33.986333333333334,1.035593710551257,31.548666666666666,0.0395516539898566,41.877,0.0,107.412,0.996042167782063,-0.4060359333333332,0.003807894486896,-0.2557647999999999,0.0019111340638479,0.1502711666666666,0.0018967665284196,-0.3309004,0.0028595233046785,6338.108205666666,1.4078278931065695,124.37924533333334,0.0197821031322068,-1370.1604065672543,6.780497398899517e-05,-1367.216586620492,0.0,-2.9438199467628388,6.780497403056195e-05,1.2879536440916663,0.8757076326388248,-0.7860408535165425,3.3180668552378267,-0.6551492388969877,2.414453752870476,3.768168425787285,0.6051747827856873,0.0772340212246726,0.0018894857298553,0.0109108785693812,0.0003750018315967,0.01026231004481,0.0004996731030199,-86.42004972571131,0.0006969876130675,924.1168648292544,5.03267174478737,-3718.202066848668,10.115343995933689,1510.3539125440514,5.083806003372563,-0.3234182261163734,0.0064128228257151,0.0381667013474394,0.0020445164543405,0.3615849274638129,0.0043683369134611,9.8392320951888,4.0890888246333335,[H][C][=C][Branch1][C][H][C][Branch1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][Cl],"InChI=1S/C6H6ClNO3S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)",[H]c1c([H])c(OS(=O)(=O)N([H])[H])c([H])c([H])c1Cl
385970,[H]c1c([H])c(OS(=O)(=O)N([H])[H])c([H])c([H])c1I,298.9113120520002,0.0,18.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.09219779550367,8.898339767121177e-05,-33.95540695800499,0.0,-4.136790837498675,8.898339767172885e-05,-37.962615100469,0.0001065271034476,-38.01572980597867,0.000358765519497,2.518,0.146215594243569,-0.0616666666666667,1.831077915691556,1.244,2.7520321582423417,3.896,0.1420105629874062,-15.773333333333332,3.923096523581,-2.853333333333333,17.58567304180688,9.592666666666666,6.730913187178493,2.207333333333333,20.22551646641769,-3.0819999999999994,2.426603387453335,6.180666666666667,5.979276405497017,0.0788446366666666,0.0005062074762716,0.005605121,3.6953593776519696e-05,0.0054156149999999,3.895862778640935e-05,5768.024666666667,18.72750128376217,888.752,0.0,1481.254,0.0,8138.031,18.72692895271416,37.74933333333333,0.0205993527406408,2.9810000000000003,0.0,4.968,0.0,45.69866666666667,0.0209841209807196,35.947,0.9588008135165508,32.87833333333333,0.0072341781380724,42.964,0.0,111.78933333333332,0.9657641188889404,-0.4089097666666666,7.169528110927664e-05,-0.2624166333333333,0.0001488943361357,0.1464931333333333,0.0002202030048235,-0.3356631999999999,3.919272891749403e-05,7914.900225666667,0.189555167508365,142.65827133333335,0.0008263802595389,-1207.8832030447925,0.0001315094985289,-1204.9843659806854,0.0,-2.898837064107056,0.0001315094984647,0.8042753890659137,0.205190152415557,-0.1344888723678977,1.9664403453633683,0.9337040316920118,2.971992300841301,3.167184052395441,0.0164529549877483,0.0712596944316215,0.0039386872530488,0.0044890973103682,1.189543908601847e-05,0.0043860650676435,3.4377661803252993e-05,-81.22139347285125,7.030716089669677e-05,984.7480234570504,1.1337251397560673,-3722.0548111241537,2.3159588238529087,1610.654961195548,1.1823383857762484,-0.31468510736034,0.0002006537297294,0.036468056490597,6.434754929403795e-05,0.351153163850937,0.0002637380851016,9.555369202813388,3.9862832483866666,[H][C][=C][Branch1][C][H][C][Branch1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][I],"InChI=1S/C6H6INO3S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)",[H]c1c([H])c(OS(=O)(=O)N([H])[H])c([H])c([H])c1I
389849,[H]c1c([H])c(S(=O)(=O)N([H])[H])c([H])c(Cl)c1Cl,224.94180476,0.0,17.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.77586774395567,9.872560851942989e-06,-34.979737250224986,0.0,-3.7961304937306735,9.87256085174134e-06,-38.65974169041234,1.0222112423287728e-05,-38.71235618201266,3.477216386636023e-05,-0.5433333333333333,0.5277748888809825,-0.4949999999999999,2.5678611722599025,0.994,3.0606092530736424,3.514333333333333,0.0060277137733419,-4.403333333333333,3.945861164984563,-7.640000000000001,9.402145021217232,3.502333333333333,2.7724374354227246,-1.458666666666667,11.827730481091177,0.365,2.3076704704094992,0.901,1.1849864978133715,0.0449556633333333,1.0113047677794648e-05,0.01147618,4.186776803222567e-06,0.0097165049999999,2.71204498489855e-06,5976.132999999999,7.157331974974463,888.752,0.0,1481.254,0.0,8346.139333333333,7.157115783144634,38.26733333333333,0.0080829037686576,2.9810000000000003,0.0,4.968,0.0,46.216,0.0075498344352689,36.46266666666667,0.0932970167440158,32.14366666666667,0.0005773502691893,42.13,0.0,110.73666666666666,0.0932165936587103,-0.4199269999999999,1.3437633720278316e-05,-0.2838159333333333,2.662786760770245e-05,0.1361110666666666,1.3191032307338169e-05,-0.3518714666666666,1.999508272885241e-05,7037.680853000001,0.0302762741260589,131.76976366666668,0.000299540203208,-1754.4729401661273,1.3182429518555709e-05,-1751.7260639633207,0.0,-2.746876202806561,1.3182429419537693e-05,-0.0311757246961618,0.4729117561440964,-0.4468644025965393,2.2966488100406304,0.9645647094676147,2.734192280955257,3.12735955865651,0.0070142439533487,0.0426848153561417,1.959128173404089e-05,0.0108057968130153,5.480654264650592e-06,0.0092129421266599,3.83749618555645e-06,-100.81235223695614,2.1944589052471844e-05,1014.1810350296886,0.0486572268100242,-4429.788885488485,0.0987555275643201,1761.9563529947536,0.0501629102715718,-0.3407398336813979,6.636016495375222e-05,0.009274101295161,1.3468167082254774e-05,0.3500139349765589,6.57984679556601e-05,9.524369190221137,3.703772679493333,[H][C][=C][Branch1][C][H][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#C][Cl],"InChI=1S/C6H5Cl2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)",[H]c1c([H])c(S(=O)(=O)N([H])[H])c([H])c(Cl)c1Cl
390053,[H]c1c([H])c(S(=O)(=O)N([H])[H])c([H])c([H])c1Br,234.930261532,0.0,17.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.259213003317335,2.5477110454002796e-05,-30.456509115473,0.0,-3.802703887844339,2.5477110449621305e-05,-34.135054738865,3.031236677151277e-05,-34.18552089382433,5.7531224259298166e-05,0.943,0.1352774925846868,-0.3286666666666667,3.045399864276173,0.1633333333333333,2.2590089272363074,3.26,0.0165227116418581,-12.728666666666667,1.4167054504495054,-2.7016666666666667,16.22090762976392,5.437,0.925082158513502,0.9903333333333334,12.167124324725764,0.576,3.017201849396225,7.291999999999999,2.1108038753043825,0.0870358533333333,4.7458306262794265e-05,0.0088117296666666,2.062839386225699e-06,0.0084387046666666,1.9675976045248943e-06,5296.446333333333,9.485651550280185,888.752,0.0,1481.254,0.0,7666.452666666667,9.486206319353116,34.725,0.0075498344352702,2.9810000000000003,0.0,4.968,0.0,42.674,0.0075498344352702,32.066,0.1067754653466772,31.89,0.0,42.25899999999999,0.0,106.215,0.1067754653466806,-0.4211897,7.454528824793455e-06,-0.2830182666666667,1.4214898287844634e-05,0.1381713999999999,9.715451610656104e-06,-0.352104,1.0267911179968864e-05,6274.602310666666,0.0394018913803179,125.83597133333336,0.0003164811737436,-3408.8743853758147,5.563959636794696e-05,-3406.108429176758,0.0,-2.765956199056442,5.56395958313969e-05,-0.3267882447279592,0.1351195193848781,-0.3644309871495259,2.94817948639233,0.1772607683423445,2.1911455197996434,3.046044927385536,0.0093021441279784,0.0836587908950684,1.802020859094425e-05,0.0078210781463272,3.476954612306711e-06,0.0075526277540242,3.0725504447635488e-06,-128.14145989618316,0.0005768805808769,970.5766806234228,0.0260997604959451,-6655.5226018209805,0.0521240335850527,2404.22191310683,0.0261863345326726,-0.3384103316849816,7.467033685384113e-05,0.014988095840645,0.0001302114032148,0.3533984275256268,6.774638120030742e-05,9.61646597077084,3.75983723396,[H][C][=C][Branch1][C][H][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#C][Br],"InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)",[H]c1c([H])c(S(=O)(=O)N([H])[H])c([H])c([H])c1Br
390055,[H]c1c([H])c(S(=O)(=O)N([H])[H])c([H])c([H])c1C#N,182.014998432,0.0,18.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.19769316358566,3.216526581398109e-06,-30.807290276882995,0.0,-4.390402886702671,3.216526582076893e-06,-35.064613327800004,4.875909074760575e-06,-35.115055846493995,7.96904442544568e-05,-1.327,0.6287439860547375,0.5236666666666667,2.9289623304735986,-0.1676666666666666,2.291606059804637,3.3976666666666664,0.0195021366350802,-16.438666666666666,6.977093401505626,2.2390000000000008,15.81050040321305,8.044333333333332,6.409052686109963,-5.719333333333334,12.41965950955715,0.2833333333333334,2.16120483372894,8.394333333333334,6.137354831955974,0.08690017,1.7741344368447822e-05,0.01418605,2.25805225803191e-06,0.0132407666666666,1.7174787723100142e-06,5559.167666666667,14.139918151578025,888.752,0.0,1481.254,0.0,7929.174,14.139370247645322,36.66133333333333,0.0208406653764528,2.9810000000000003,0.0,4.968,0.0,44.61033333333334,0.0208406653764546,33.70733333333333,0.1623894495751901,30.97066666666667,0.0005773502691908,41.487,0.0,106.165,0.1629447759211721,-0.4329970333333333,9.01465658432124e-05,-0.3034228333333333,4.253849237258063e-05,0.1295742,6.0423836356210986e-05,-0.3682099333333333,6.368047843203704e-05,5770.5712693333335,0.0311587039895821,119.77382533333332,0.000328506215057,-927.7064462542407,2.6356809052483557e-05,-924.571773781552,0.0,-3.1346724726889383,2.6356809094950167e-05,-2.330947426889445,0.5368615687979477,0.6403464148273977,2.498031029822419,-0.3783550467521725,1.961406987010637,3.5921275402895656,0.013939480023987,0.0839775241597096,0.0004567569334792,0.0140519982617476,1.5159722974296829e-05,0.0131935478457428,2.9407532492244637e-06,-68.17307481203038,5.719633617319346e-05,770.2090701911264,0.0192126954816463,-2796.6772063051453,0.0388576178397042,1166.943980729554,0.0196700773041585,-0.3616873744730624,6.312102531293845e-05,-0.0181785949252371,3.704279715081532e-05,0.3435087795478251,3.47967333976716e-05,9.34735480378769,3.52589538588,[H][C][=C][Branch1][C][H][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#C][C][#N],"InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)",[H]c1c([H])c(S(=O)(=O)N([H])[H])c([H])c([H])c1C#N
390329,[H]c1c([H])c(S(=O)(=O)N([H])[H])c([H])c([H])c1Cl,190.98077711200003,0.0,17.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.73030687510666,2.7528801869493675e-05,-30.890694879199987,0.0,-3.8396119959066746,2.752880186894177e-05,-34.60586406210833,2.660212738955691e-05,-34.655214061209,6.389973479140075e-05,-1.208,0.2182590204321462,2.805,0.8471056604698142,0.7803333333333334,1.916696724401994,3.592,0.0095393920141694,-4.075,1.906384011682851,11.721333333333334,3.9130400372770704,1.5060000000000002,1.130516253753125,3.452666666666667,8.418457123091697,-0.668,1.5659377382258848,2.569,1.993077268948698,0.08716025,1.613286397388966e-05,0.0133224,2.849543823140626e-06,0.0124881233333333,1.5888465417290653e-06,5167.819333333333,6.642856488991629,888.752,0.0,1481.254,0.0,7537.826,6.642604835455671,34.358,0.0105830052442571,2.9810000000000003,0.0,4.968,0.0,42.307,0.0105830052442578,31.14,0.078885993687094,31.088000000000005,0.0,41.638000000000005,0.0,103.866,0.0788859936870967,-0.4208908333333332,3.1053877911366056e-05,-0.2737017999999999,4.043006307194111e-05,0.147189,1.8307375562862398e-05,-0.3472963333333332,3.483695355987538e-05,5719.571206666667,0.0462048787726754,119.19900466666668,0.0004515100589613,-1295.0258693779697,3.479336874683314e-05,-1292.239907168987,0.0,-2.785962208982786,3.479336867889134e-05,-0.6380952322594428,0.1916071482042275,2.504102885694784,0.7583191312697241,0.6785289185306359,1.6901366055760805,3.074133476794588,0.0050419407349912,0.0838937833294409,7.971832976664406e-06,0.013218237733025,4.477813544066335e-06,0.0124654915196583,2.3257547614489837e-06,-80.3350618589568,0.000134541705523,800.1991095453274,0.0228082263861256,-3368.17327749482,0.0455938078759689,1353.291936568056,0.0228172822968056,-0.3404463795462774,4.55250280612858e-05,0.0170920232915025,0.0001692733210394,0.3575384028377799,0.0001692212795474,9.729120494979965,4.0052187546,[H][C][=C][Branch1][C][H][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#C][Cl],"InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)",[H]c1c([H])c(S(=O)(=O)N([H])[H])c([H])c([H])c1Cl
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415053,[H]c1c([H])c([H])c(C(=O)C([H])([H])Cl)c([H])c1[H],154.018542524,0.0,17.0,0.0,10.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-29.282790281469,0.0015469286297217,-25.350882403808992,0.0,-3.931907877660008,0.0015469286297209,-29.148074731441667,0.0014153997615885,-29.193214727105666,0.0013148194005031,2.814333333333334,1.281425118113943,0.4556666666666666,1.3731075461642956,-0.5826666666666666,2.1589021129577257,3.584,1.277137032584993,-0.1653333333333336,7.262213528486568,-0.793333333333333,3.940672700610053,-1.7573333333333334,5.079060575867681,1.5166666666666666,6.650493390218002,2.961,2.3254266275245064,1.9226666666666663,3.0433557684459656,0.0821696866666666,0.0298468769081546,0.0245449566666666,0.0050693380011628,0.0196732866666666,0.0030360372630179,3933.019,26.865345912532003,888.752,0.0,1481.254,0.0,6303.025000000001,26.865345912532256,27.42533333333333,0.0782389502315388,2.9810000000000003,0.0,4.968,0.0,35.37433333333333,0.0782389502315419,23.85533333333333,0.1750695100048353,30.151666666666667,0.0467154506917495,40.998000000000005,0.0,95.005,0.2179518295403849,-0.4044977999999999,0.0011123002157691,-0.2964016,0.0008300042831214,0.1080961999999999,0.0009374736209621,-0.3504497,0.0008621890801906,4423.495004666667,1.1876345451474726,104.98420833333334,0.0194032975633834,-843.9308919145411,0.0004967599911427,-840.8675742721658,0.0,-3.063317642375031,0.0004967599911007,2.282484029427349,1.2626163600785296,0.4237178298108585,1.2930739480498905,-0.5564980420638879,2.016332146827995,3.0951740114715296,1.2288705034825051,0.0802608001441876,0.0279963802998821,0.0222813620795972,0.0051756105549081,0.0182130822360076,0.0033993502759237,-58.24650265512229,0.0005685908044426,553.3640744208907,8.899197471219816,-2252.855614315613,17.78674937893992,913.8158372744192,8.887976010745158,-0.3439095189405714,0.0056069136629277,-0.0029080385782159,0.0011535707342793,0.3410014803623553,0.0048948979279948,9.279127682732195,2.9414489366799983,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][C][Branch1][C][H][=C][Ring1][#C][H],"InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2",[H]c1c([H])c([H])c(C(=O)C([H])([H])Cl)c([H])c1[H]
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473875,[H]c1c([H])c([H])c2c(=O)n([H])c([H])c([H])c2c1Br,222.963275912,0.0,18.0,0.0,12.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.41878539099833,3.259170810177209e-07,-28.922334408790004,0.0,-4.496450982208336,3.2591708276011905e-07,-33.282340068655,1.2742253491306309e-06,-33.32895018321533,1.4262144799447512e-06,1.308,0.0017320508075689,0.569,0.0,-0.0236666666666666,0.0040414518843273,1.4266666666666663,0.0005773502691895,11.112333333333334,0.0051316014394467,21.079666666666668,0.0028867513459455,-14.647666666666666,0.0165630109984067,-1.6283333333333332,0.0248461935381121,1.5503333333333331,0.0817333061446392,3.535333333333334,0.0132035348802252,0.0464634133333333,1.950008546991476e-06,0.01535065,2.054677590280744e-06,0.0115385533333333,1.0406888744153493e-06,4271.647666666667,0.0416453278688178,888.752,0.0,1481.254,0.0,6641.653666666666,0.0416453278696185,31.544,0.0026457513110654,2.9810000000000003,0.0,4.968,0.0,39.493,0.0026457513110597,24.34466666666667,0.0020816659994652,31.651,0.0,42.104,0.0,98.099,0.001732050807574,-0.3926659,3.2046840717806344e-06,-0.2770893666666666,1.939725066427285e-05,0.1155765333333333,2.1658331730163865e-05,-0.3348776333333333,8.7133996426797e-06,6228.992636333333,0.0199710994268556,126.40125966666668,0.0002132705636925,-3049.972466978447,4.203901882202245e-06,-3046.554119686835,0.0,-3.4183472916123114,4.203901884523244e-06,0.6565929497829902,0.0006667703916253,1.892536243884413,0.000369311109733,-0.1371352138244348,0.0077587591860573,2.007897923347049,0.0006147623585941,0.0458934808092248,2.3815253125079075e-06,0.0128801338557568,2.1722016708302355e-06,0.0100574941110241,1.20848779676096e-06,-114.48024814316206,0.0001253129046533,912.2833400346326,0.0293687348577759,-6040.46349286669,0.0584657588921803,2192.6981089208384,0.0292244324037301,-0.2951225644333505,8.439466531964594e-06,0.0144086078468872,2.5969698154464323e-05,0.3095311722802378,2.9995073635078656e-05,8.422776541386465,3.144999279146666,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Ring1][#Branch2][=C][Ring1][S][Br],"InChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)",[H]c1c([H])c([H])c2c(=O)n([H])c([H])c([H])c2c1Br
473882,[H]c1c([H])c([H])c2c(=O)n([H])c([H])nc2c1C(F)(F)F,214.03539744,0.0,20.0,0.0,15.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-45.965310626906,2.9731964517961298e-06,-40.944356327613015,0.0,-5.020954299292986,2.97319645156138e-06,-45.824949224456,2.737573711117022e-06,-45.87587635255701,3.452042680020758e-06,2.308666666666667,0.005131601439447,1.1206666666666667,0.0132790561913613,-0.083,0.0052915026221291,2.567333333333333,0.0015275252316516,-0.7593333333333333,0.1057654638023836,-24.499666666666663,0.1880886315898285,-2.4126666666666665,0.3691020635723039,-3.4166666666666665,0.792935264276557,2.3120000000000003,0.3596011679625082,3.172333333333333,0.323744240618012,0.03852877,4.101450962773496e-06,0.01583217,3.1263876918888228e-06,0.0119208866666666,1.5743040790566004e-06,5660.152333333334,0.9851179286429536,888.752,0.0,1481.254,0.0,8030.159,0.9847989642556656,39.684000000000005,0.0034641016151368,2.9810000000000003,0.0,4.968,0.0,47.633,0.0034641016151368,33.44266666666667,0.0015275252316511,31.774,0.0,41.969,0.0,107.185,0.0017320508075689,-0.4134512333333333,1.6327379867365046e-05,-0.2991142666666666,1.4839923629622647e-05,0.1143369666666666,2.80416357112394e-06,-0.3562827333333333,1.5538768719921776e-05,5916.7593953333335,0.0080651502980446,118.406941,8.140638795634747e-05,-829.3955496365342,1.427444884033022e-05,-825.5602860003372,0.0,-3.8352636361968657,1.4274448959952708e-05,1.836332235093496,0.0030222061048954,0.4292698753067638,0.0128162609988597,-0.1397870659779103,0.0164606534144061,1.8910908064123493,0.0011735402450143,0.037696396528374,3.865112804285199e-06,0.0153355446062255,2.9843053302136543e-06,0.011560032754082,1.516988564647808e-06,-72.91259264360394,5.847266553148211e-05,1007.8005326484408,0.0238373768437513,-3138.735643912694,0.048168845431839,1374.4636437726622,0.0243240602833549,-0.3279273936515806,1.6101126343844635e-06,-0.000527217818,1.365139507201274e-05,0.3274001758335805,1.449052239805071e-05,8.909017144677893,3.1112689347533324,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F],"InChI=1S/C9H5F3N2O/c10-9(11,12)6-3-1-2-5-7(6)13-4-14-8(5)15/h1-4H,(H,13,14,15)",[H]c1c([H])c([H])c2c(=O)n([H])c([H])nc2c1C(F)(F)F
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473885,[H]c1c([H])c([H])c2c(=O)n([H])c([H])nc2c1F,164.038591,0.0,17.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.34189496515,2.710831394203308e-07,-29.912380027772,0.0,-4.429514937378005,2.7108313080984305e-07,-34.21597664608134,7.960766536687616e-06,-34.25998430520233,3.2670014484541443e-06,0.8766666666666666,0.0025166114784235,0.14,0.0,-0.1143333333333333,0.0155349069303081,0.8953333333333333,0.0011547005383791,15.220333333333334,0.0177857620959393,-14.785666666666666,0.0236924741918891,-17.724,0.0170880074906371,-2.3036666666666665,0.0673523075575986,1.2583333333333333,0.1620041151740698,2.5036666666666663,0.0130511813003013,0.05442557,1.5352198539630104e-06,0.03075197,2.4269322199072054e-07,0.0196495,1.6462077633151404e-07,3811.39,1.5280814768852389,888.752,0.0,1481.254,0.0,6181.396333333333,1.528503298436791,29.247,0.0091651513899119,2.9810000000000003,0.0,4.968,0.0,37.196,0.0091651513899122,21.171,0.0098488578017953,30.274,0.0,41.176,0.0,92.622,0.0098488578017958,-0.4044302,4.728636167032163e-06,-0.2823504999999999,5.802585630564632e-06,0.1220797333333332,2.4214320831919472e-06,-0.3433903666666666,5.140363151898582e-06,4368.376525,0.0169828804394587,103.653355,0.0002040661657368,-591.8263565575077,9.611604038051407e-06,-588.533243855043,0.0,-3.293112702464782,9.611603961472897e-06,0.8677687554306149,0.0029275751812118,-0.183625721883767,0.0008983488479837,-0.1214124661726272,0.0144377481693723,0.8953360823209012,0.0008855576015755,0.0523503092319762,3.57150570753619e-06,0.030505828141199,2.876747297764448e-06,0.0194803203345532,1.4650638041103042e-06,-54.27458493717813,0.0002816723346218,662.2558212405311,0.0083500287445397,-2119.9567493872178,0.016490061822717,920.157591451181,0.0083923917252532,-0.3156848855843308,1.3835968241466949e-05,0.0089167909166271,1.8560262904136197e-05,0.3246016765009579,9.038355797066692e-06,8.832866059938166,3.321960455626665,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][#C][F],"InChI=1S/C8H5FN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4H,(H,10,11,12)",[H]c1c([H])c([H])c2c(=O)n([H])c([H])nc2c1F
473887,[H]c1c([H])c([H])c2c(=O)n([H])c([H])nc2c1[H],146.048012812,0.0,17.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.117688921577,2.959337455559871e-07,-25.686522827470004,0.0,-4.431166094107003,2.9593374680346455e-07,-29.98460136017433,2.469434058807839e-06,-30.02639674137667,3.925708579133359e-07,-0.2583333333333333,0.0011547005383792,-1.845,0.0,-0.0153333333333333,0.0240069434400411,1.863,0.0,14.807,0.0085440037453171,6.719666666666666,0.016010413278031,-14.307,0.0081853527718721,0.4496666666666666,0.0280059517483932,0.1053333333333333,0.1181199954848176,-0.4996666666666667,0.0005773502691896,0.0697041466666666,1.4269664794105744e-06,0.0383092133333333,5.508478313792709e-07,0.0247220999999999,3.559494346088936e-07,3237.372333333333,0.5681833624221322,888.752,0.0,1481.254,0.0,5607.379,0.5686906012939695,26.241,0.001999999999998,2.9810000000000003,0.0,4.968,0.0,34.19,0.0020000000000024,17.55333333333333,0.0050332229568486,29.582000000000004,0.0,40.83,0.0,87.96566666666666,0.0045092497528215,-0.3946620999999999,4.828043081878477e-06,-0.2705908666666666,4.064890322425357e-06,0.1240711999999999,8.265591327965754e-06,-0.3326264666666667,1.750238079065921e-06,4223.778482000001,0.0056962964287121,103.08689866666668,8.052535833034984e-05,-492.697879514759,3.91789121328127e-06,-489.4212652837061,0.0,-3.2766142310530317,3.917891165737048e-06,-0.5046159762149431,0.0015448597537811,-1.4825595534994145,0.0005024261781655,-0.0207131785632149,0.0206291341088551,1.5663124042727372,0.0003191625629113,0.0695717557345147,2.3612484690570696e-06,0.0373844839211793,1.1381291291494857e-06,0.0243175196482546,7.131475812919038e-07,-47.05890463490536,0.0001400269360998,563.7666528799037,0.0074450447465168,-1785.0469978998196,0.0146465565431218,775.6495749977294,0.007333052630864,-0.3126125276757249,3.889428094208942e-06,0.0175079820417789,9.475341619705124e-06,0.3301205097175039,7.592603002154336e-06,8.983041238126885,3.3761510516799995,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][=N][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",[H]c1c([H])c([H])c2c(=O)n([H])c([H])nc2c1[H]
473922,[H]c1c([H])c([H])c2c(=O)n([H])sc2c1[H],151.00918478,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.775326188064,7.749211581845841e-07,-24.040376401292,0.0,-3.7349497867720025,7.749211592084509e-07,-27.663251879758,2.585161777649595e-06,-27.70485444616333,1.5309959079343224e-06,-2.3036666666666665,0.0011547005383793,-2.3426666666666667,0.0028867513459481,0.384,0.005,3.3073333333333337,0.0005773502691898,2.487,0.0104403065089106,-10.438333333333333,0.0037859388972008,-2.968666666666667,0.0161967074843416,0.9883333333333332,0.0458293937700832,0.9906666666666668,0.0352467492590924,0.482,0.0060827625302982,0.06608744,1.9289634522252947e-06,0.03985549,5.678908345792512e-07,0.02486195,4.371498598880298e-07,3173.536333333333,0.190715320132575,888.752,0.0,1481.254,0.0,5543.542666666665,0.1904634698135561,25.15533333333333,0.002081665999467,2.9810000000000003,0.0,4.968,0.0,33.10433333333333,0.0020816659994688,17.038333333333334,0.0035118845842858,29.59,0.0,40.932,0.0,87.56,0.0029999999999894,-0.3785638666666666,1.038380148757371e-05,-0.2717132666666667,1.027683479158241e-05,0.1068506333333333,1.4025809542884216e-05,-0.3251386,7.599999999964726e-06,4255.575543666667,0.0033779534238476,104.958933,3.371943059100665e-05,-797.3721810514953,7.992337498222436e-06,-794.570184928452,0.0,-2.8019961230432195,7.99233745799015e-06,-2.1477876302055656,0.0007028778194451,-2.5521688112913234,0.0020994968403071,0.3959289669331404,0.0075498100106353,3.359070968002749,0.0009425552664554,0.0652040286418036,2.5810747006340985e-06,0.035098050381502,3.653194440330537e-07,0.0228164264404414,3.174005843558921e-07,-57.0457240813702,0.000167243140158,570.0377491287359,0.0063846423302002,-2221.889339843124,0.0129478102274368,911.5319812074536,0.0067344108696791,-0.292732578419989,9.10155085098802e-06,0.0186077394422602,1.81209813768473e-05,0.3113403178622494,2.048719333511294e-05,8.472005925476815,2.9075553238866667,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][C][=O][N][Branch1][C][H][S][C][Ring1][#Branch1][=C][Ring1][=N][H],"InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)",[H]c1c([H])c([H])c2c(=O)n([H])sc2c1[H]
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479158,[H]c1c([H])c([H])c2c(c1[H])C(=O)C([H])([H])C2=O,146.036779432,0.0,17.0,0.0,11.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.44011738536033,5.807336356342108e-07,-26.035777826652996,0.0,-4.404339558707341,5.807336338652052e-07,-30.308534202566005,5.145530567261953e-06,-30.35117389612133,5.81597874233698e-06,-3.143666666666667,0.0025166114784238,-0.0399999999999999,0.0036055512754639,-0.2176666666666666,0.0221885856541901,3.152,0.0010000000000002,7.588333333333334,0.0096090235369332,0.2313333333333333,0.0132035348802255,-13.357666666666669,0.0075718777944002,0.1303333333333333,0.0618250219032176,0.6123333333333333,0.1229200282026218,5.769333333333333,0.0047258156262529,0.0556449566666666,2.473991377028217e-06,0.0406718333333333,1.6504948752838427e-06,0.0235990666666666,3.4004901607738134e-07,3566.9466666666667,2.4890344178685546,888.752,0.0,1481.254,0.0,5936.953,2.488485282255235,27.126666666666665,0.0051316014394488,2.9810000000000003,0.0,4.968,0.0,35.07566666666667,0.0051316014394433,20.497,0.0226053091109131,28.415000000000003,0.0,40.83,0.0,89.743,0.02260530911092,-0.4053289666666666,1.1292622960756884e-05,-0.3151615666666666,5.600297611140783e-06,0.0901674,1.2757350822175362e-05,-0.3602452666666666,6.22682369538867e-06,4087.657468666667,0.0136839782348021,100.66821699999998,0.0001800083331406,-496.4938540807122,5.036209629855948e-06,-493.15121093464086,0.0,-3.342643146071263,5.036209648257976e-06,-2.959268048824424,0.001915060421698,-0.0376067157733884,0.0032195079067541,-0.2058604664997521,0.0180463341602139,2.9666961187247587,0.0010880612036638,0.0556724990410723,2.3169631409412646e-06,0.0395438392582863,1.82043576885657e-06,0.0232196188036091,3.400196886662255e-07,-47.16571483325979,0.0001654176476219,551.320790782661,0.002799360984163,-1766.2171952569267,0.0052846235741159,765.5769761452752,0.0026479939176135,-0.3361647882548541,1.718743241161361e-05,-0.0204468095296566,7.011321484534273e-06,0.3157179787251974,2.4160875110931917e-05,8.591128206282837,2.45358118836,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][C][Ring1][#Branch2][=O],"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2",[H]c1c([H])c([H])c2c(c1[H])C(=O)C([H])([H])C2=O
479879,[H]c1c([H])c([H])c2c(c1[H])C(=O)N([H])C2([H])[H],133.052763844,0.0,17.0,0.0,10.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.69773638096533,1.6097169751957197e-07,-23.474181430127,0.0,-4.223554950838335,1.6097169692057285e-07,-27.55919307030433,2.602686315640926e-06,-27.599933448047665,2.0621996355956198e-07,0.594,0.0017320508075687,-4.525,0.0052915026221293,-1.209666666666667,0.0221208800307161,4.721666666666667,0.0005773502691898,8.149333333333333,0.0035118845842831,11.03,0.0130766968306212,-8.290666666666667,0.0331712727119916,2.6183333333333336,0.0414286535302964,-2.858333333333333,0.0609289203361862,0.1413333333333333,0.0365558932777374,0.09092353,2.857323922837054e-06,0.0424883966666666,2.218114815182574e-06,0.0291159766666666,1.0435196851668136e-06,3014.953,0.5007763972074681,888.752,0.0,1481.254,0.0,5384.959333333333,0.5003642006913358,24.642,0.0010000000000003,2.9810000000000003,0.0,4.968,0.0,32.591,0.0009999999999958,16.14,0.0060000000000002,29.053,0.0,40.553,0.0,85.74533333333333,0.0055075705472943,-0.3886259999999999,1.050761628536173e-05,-0.2593836333333332,1.814423691789933e-05,0.1292424,2.029704411977085e-05,-0.3240048,1.0808792717056116e-05,3747.7979276666665,0.0084555130141608,96.61920033333332,0.0001142686892073,-438.6032926439784,1.476020819364044e-06,-435.4013413807693,0.0,-3.20195126320912,1.4760208238613427e-06,0.5905846859901122,0.0010921996661924,-4.037963583260234,0.004878576171741,-1.082123215059454,0.0191992996813866,4.221989227627497,0.0005335340679776,0.0874068166262423,2.385510978714528e-06,0.0412614781598583,2.201790554912159e-06,0.0281787222276564,9.605039642408904e-07,-42.454721139195456,0.0001135308196639,488.3152084981571,0.0071060251270369,-1561.6238793736904,0.0141001435703251,677.1687136638817,0.0071011132329968,-0.3323890190782625,4.143955242437089e-06,0.0291089916092597,1.9364284781227262e-05,0.3614980106875223,1.721953953255768e-05,9.836866968022449,3.51686664336,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][=Branch1][C][=O][N][Branch1][C][H][C][Ring1][=Branch2][Branch1][C][H][H],"InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)",[H]c1c([H])c([H])c2c(c1[H])C(=O)N([H])C2([H])[H]
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487885,[H]c1c([H])c([H])c2c(c1[H])c(=O)n([H])c(=O)n2[H],162.042927432,0.0,18.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.22252672151333,2.330924688472399e-07,-29.454129777846003,0.0,-4.76839694366734,2.330924698625843e-07,-34.083554708495335,4.063752789998439e-06,-34.127852354347,4.6497760515653e-06,3.802,0.0,2.865333333333333,0.002886751345948,0.1626666666666666,0.0025166114784235,4.763333333333333,0.0011547005383792,-4.496666666666667,0.0005773502691892,4.4736666666666665,0.003055050463304,-1.755,0.0026457513110646,0.042,0.0365102725270573,-0.2336666666666667,0.0279344470740577,6.251666666666666,0.0020816659994654,0.0575932966666666,2.000008333316644e-06,0.02867061,1.0393748120879617e-06,0.0191416866666666,4.483674088667948e-07,3901.0526666666665,1.0237584350487234,888.752,0.0,1481.254,0.0,6271.058666666667,1.0237584350483728,30.18533333333333,0.0045092497528227,2.9810000000000003,0.0,4.968,0.0,38.13433333333334,0.0045092497528196,21.778333333333336,0.0090737717258766,30.314000000000004,0.0,41.14,0.0,93.23233333333332,0.0090737717258886,-0.4102495666666666,9.955065712200394e-06,-0.2836595999999999,9.007219326677534e-06,0.1265899666666666,5.744852768643447e-06,-0.3469545666666666,9.025704035271307e-06,4697.018176333334,0.022117737821345,107.658494,0.0002845065904347,-567.8849800777917,8.239036504517869e-06,-564.3979447352109,0.0,-3.487035342580839,8.23903653246898e-06,3.320337242606336,0.0005291798370374,2.532107851726281,0.0015441767331693,0.1433359986325852,0.0017077888682838,4.1781284817175965,0.0011598797410986,0.0569473730595265,1.9140753218006047e-06,0.0270393075355642,7.544203750422047e-07,0.0183340840718085,3.9068046613341113e-07,-53.1518326093518,0.0001047097549358,662.3762988004614,0.0036007388653713,-2084.560887400234,0.0066154080678614,907.4606557664772,0.0031138689975197,-0.319907799158715,7.248892062906902e-06,0.0062100453424243,1.5637351163776192e-05,0.3261178445011394,8.389951130472802e-06,8.874123113858305,3.4446902189533333,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)",[H]c1c([H])c([H])c2c(c1[H])c(=O)n([H])c(=O)n2[H]
487948,[H]c1c([H])c([H])c2c(c1[H])c(=O)oc(=O)n2[H],163.02694302,0.0,17.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.839124715898,2.3719872402047158e-07,-30.222429803007003,0.0,-4.616694912891004,2.3719872598306666e-07,-34.71296755854167,3.1852785888866835e-06,-34.75728706956167,4.224469270562641e-06,-5.809333333333334,0.0051316014394473,4.547666666666667,0.0090184995056462,-0.2719999999999999,0.0442379927211893,7.382999999999999,0.0,-11.781,0.0216564078277083,5.1386666666666665,0.0270616579930601,1.5666666666666669,0.0140118997046557,0.4113333333333333,0.1491352853396315,0.805,0.0580430874437258,10.214,0.021633307652784,0.0589455866666666,1.1426868920798068e-06,0.0286748733333333,1.2846140795312016e-06,0.01929073,6.965629906917134e-07,3860.356,1.2873255221581534,888.752,0.0,1481.254,0.0,6230.362000000001,1.2873255221583255,29.383333333333336,0.003214550253664,2.9810000000000003,0.0,4.968,0.0,37.33233333333333,0.003214550253663,21.837333333333333,0.0136503968196283,30.283,0.0,41.158,0.0,93.27833333333336,0.0136503968196339,-0.4242576666666666,1.0756548393115767e-05,-0.301506,5.115593807174298e-05,0.1227516666666665,6.19013193181483e-05,-0.3628818333333333,2.020824914073066e-05,4377.360339333333,0.0065773885650024,103.48568666666668,0.0001135003671052,-587.7080731655619,9.189271892360598e-06,-584.3497147851208,0.0,-3.3583583804412456,9.189271875197956e-06,-5.185495043848543,0.0040173123882822,4.040824267990684,0.0079796796536328,-0.2402481760968285,0.0376411512867225,6.578475219094945,0.0007476657768579,0.0575808848609009,7.873979179234112e-07,0.0255193090971156,1.5085815303585342e-06,0.0176826172536797,8.063472195011367e-07,-54.130374909668376,0.0001892711034698,664.638466217243,0.0120579069347122,-2117.0305338289454,0.0238202709150413,918.822742353182,0.0119527754518378,-0.3306701951643763,2.4945665182023967e-05,-0.0089855159924519,5.041364453551903e-05,0.3216846791719243,7.46028320236301e-05,8.7534904788189,3.3402447023333317,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Ring1][#Branch2][H],"InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)",[H]c1c([H])c([H])c2c(c1[H])c(=O)oc(=O)n2[H]
487964,[H]c1c([H])c([H])c2c(c1[H])c(=O)sn2C([H])([H])[H],165.024834844,0.0,18.0,0.0,11.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.941176466804663,4.679518464949844e-06,-26.620638300529,0.0,-4.320538166275671,4.679518463937078e-06,-30.800130886888336,1.04762359915471e-05,-30.846340640442,3.5271528992746554e-05,2.119666666666667,0.0445458565226143,-4.800999999999999,0.1009554357129921,-1.2806666666666666,0.3248635611042477,5.409666666666666,0.0005773502691896,10.151,0.0630238050263542,3.107666666666667,0.1372017978502227,-12.413333333333332,0.6133264492367279,0.8476666666666667,0.3586172518623907,-4.223,1.023633235099369,2.262,0.5510979949156047,0.04981673,2.6302281269870877e-06,0.0341697133333333,1.3460064388140854e-06,0.0203463933333333,4.99433011857581e-07,4387.190333333333,6.863808296662229,888.752,0.0,1481.254,0.0,6757.196666666667,6.864363796691635,30.906333333333333,0.0055075705472848,2.9810000000000003,0.0,4.968,0.0,38.85533333333333,0.005507570547284,25.837666666666667,0.0934737039671217,30.223000000000003,0.0,41.196000000000005,0.0,97.25633333333332,0.0929211134959841,-0.3691191,1.3895322954144674e-05,-0.2777425666666667,1.4705554506117103e-05,0.0913765333333333,9.122134253187984e-06,-0.3234308333333333,1.3559621430274255e-05,5342.849779333334,0.0123506004849891,116.70163066666667,0.0002055488587438,-836.634455361701,6.441932437374087e-06,-833.3732699310721,0.0,-3.261185430629022,6.44193239670776e-06,2.2011488389781158,0.0379698039952741,-4.007019999075948,0.0865964351395845,-1.0680181732809322,0.2684331133591223,4.700630398788039,0.0004691568878982,0.0459979581258459,2.2386411136524195e-06,0.030227164481861,5.296517516809341e-07,0.0183041860658277,6.339923970477634e-07,-61.21975829527639,0.0001579034773318,673.0237737763999,0.007758800145241,-2479.4270875509064,0.0151454130618241,1030.998269281292,0.0075472618088392,-0.2810886016534663,1.6650745909437913e-05,0.0090931945929303,1.768626746632688e-05,0.2901817962463966,1.6553169513849608e-05,7.896252930379197,2.4864833991466666,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][=Branch1][C][=O][S][N][Ring1][Branch2][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C8H7NOS/c1-9-7-5-3-2-4-6(7)8(10)11-9/h2-5H,1H3",[H]c1c([H])c([H])c2c(c1[H])c(=O)sn2C([H])([H])[H]
487965,[H]c1c([H])c([H])c2c(c1[H])c(=O)sn2[H],151.00918478,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.77051276250233,4.631360081148122e-07,-24.040376401292,0.0,-3.730136361210341,4.631360062918188e-07,-27.658737907294,3.957226079858169e-06,-27.701291692075333,4.732406479808517e-05,-2.978,0.0052915026221291,4.132000000000001,0.0036055512754641,-0.0433333333333333,0.1790595804008636,5.096666666666667,0.0005773502691898,-5.036666666666666,0.0072341781380696,11.043333333333331,0.0148436293854754,2.634,0.0242693221990227,-0.0563333333333333,0.282323100955861,0.0746666666666667,0.5841458151295218,2.403,0.0311769145362399,0.07863614,1.0336866062784426e-05,0.03521594,1.0923369443531304e-06,0.02432533,1.4404166064012832e-06,3412.861333333333,7.246042529086692,888.752,0.0,1481.254,0.0,5782.867666666666,7.246541542924884,25.895333333333337,0.0094516312525046,2.9810000000000003,0.0,4.968,0.0,33.84466666666666,0.0092915732431734,19.06833333333333,0.0913089991913915,29.562,0.0,40.932,0.0,89.56200000000001,0.0912633551870564,-0.3760702,3.156770501636797e-05,-0.2812808333333333,4.353645981625289e-05,0.0947893666666666,2.8229830558047973e-05,-0.3286755,3.5281581597215554e-05,4257.775108000001,0.0235645894505688,105.02323933333334,0.0002700598698993,-797.363897500717,3.021999988226933e-06,-794.5701849284518,0.0,-2.793712572265008,3.0220000110778336e-06,-2.2425320161583078,0.0051936194806195,3.87221162276337,0.0043404099022209,-0.0366702590118101,0.1943784178540641,4.4776708610346745,0.0006138505699991,0.0785630190645801,1.037088511060234e-05,0.0285595225343957,4.2718875201506573e-07,0.020947154761162,9.640835533794387e-07,-57.03493516706995,0.0001267098961455,568.0570534737362,0.020152586026821,-2217.944438506807,0.0399747576762963,909.5654773232126,0.0199518362728171,-0.2886442015581159,3.880795440021544e-05,0.0077047262674575,4.019771636657141e-05,0.2963489278255735,2.160139589315564e-05,8.064069214632811,2.5793513721133325,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][=Branch1][C][=O][S][N][Ring1][Branch2][H],"InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)8-10-7/h1-4,8H",[H]c1c([H])c([H])c2c(c1[H])c(=O)sn2[H]
487971,[H]c1c([H])c([H])c2c(c1[H])c(C#N)c([H])n2[H],142.05309819200002,0.0,17.0,0.0,11.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.141232492761663,7.868097580967263e-07,-23.712212248459,0.0,-4.42902024430267,7.868097584630678e-07,-28.007166995145337,5.867245382246779e-07,-28.049672755176,1.0672569148209577e-05,2.4770000000000003,0.005291502622129,5.337000000000001,0.0050000000000001,1.2343333333333335,0.0100664459136943,6.012666666666667,0.0015275252316514,-6.600666666666666,0.0411015003781289,-16.801333333333332,0.0049328828623178,4.354666666666667,0.0302379452564704,-3.9983333333333335,0.0325012820259962,-0.866,0.0311929479209644,2.2456666666666667,0.0146401275039985,0.0760867866666666,4.6510248691367575e-05,0.0321436566666666,1.6705012221884705e-05,0.0225972266666666,4.166201307345383e-06,3438.546333333333,1.8134636288972428,888.752,0.0,1481.254,0.0,5808.5526666666665,1.8139463424627065,27.21133333333333,0.002516611478423,2.9810000000000003,0.0,4.968,0.0,35.160333333333334,0.0025166114784252,18.954,0.022068076490714,29.759,0.0,40.748000000000005,0.0,89.46066666666667,0.0225905584998114,-0.3846369999999999,1.1873078791995e-05,-0.2582370666666666,5.69239258428657e-06,0.1263998999999999,1.0301456207738289e-05,-0.321437,7.765951326068778e-06,4469.452359999999,0.0115380274310455,107.15311733333334,0.0001708488610852,-455.57875090265287,8.489474593874653e-06,-452.2426853361628,0.0,-3.336065566490068,8.489474608399816e-06,2.39892320151728,0.0051291573244603,5.382381354029661,0.0042982030889961,1.2376440735807324,0.0097703843708806,6.02135500963733,0.0016263052976503,0.0760011272010578,4.549758999990255e-05,0.0306114063270586,1.586004259512973e-05,0.0218220301646832,4.322237742704853e-06,-44.70953391056744,8.776433744057953e-05,525.271575012697,0.0123783438912693,-1655.3610999400817,0.0250156497449416,719.2291264646669,0.0125895254886316,-0.3017380515834766,1.1383692664986992e-05,0.0259618877140896,6.612004165042537e-06,0.3276999392975663,1.364346495257126e-05,8.917174128201797,3.43951823886,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][Branch1][Ring1][C][#N][=C][Branch1][C][H][N][Ring1][#Branch2][H],"InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H",[H]c1c([H])c([H])c2c(c1[H])c(C#N)c([H])n2[H]
489036,[H]c1c([H])c([H])c2c(c1[H])c([H])c([H])c(=O)n2[H],145.052763844,0.0,18.0,0.0,11.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-29.839341987144667,4.6664718718749246e-07,-25.267477801492003,0.0,-4.571864185652671,4.666471869191318e-07,-29.694516215752667,6.378845915374864e-06,-29.736448802859,4.326967141133711e-06,-4.331,0.0,1.1606666666666667,0.0090737717258774,0.5623333333333334,0.0165025250593153,4.518666666666667,0.0005773502691896,-13.202333333333334,0.0025166114784241,9.531,0.051565492337415,8.557666666666668,0.0138684293751429,4.586666666666667,0.1023197602290647,2.3586666666666667,0.0113724814061546,4.644666666666667,0.0155026879389782,0.0954585733333333,6.855336121104665e-06,0.0291418033333333,1.008480705484198e-06,0.02232612,4.484417464969815e-07,3311.697,1.0826804699450987,888.752,0.0,1481.254,0.0,5681.703333333334,1.0827669801636566,27.284,0.0072111025509292,2.9810000000000003,0.0,4.968,0.0,35.233,0.0072111025509266,17.801666666666666,0.0066583281184786,29.643,0.0,40.81,0.0,88.25466666666667,0.0066583281184696,-0.3904015999999999,3.386738844390449e-06,-0.2809483666666666,2.8614914526042827e-05,0.1094532333333333,2.618822890786202e-05,-0.3356749666666667,1.5584073066167834e-05,4532.476538666667,0.0110754290818502,107.58883033333332,0.0001427316830085,-476.6700321374307,5.638926914608425e-06,-473.199440884731,0.0,-3.4705912526996667,5.638926899890154e-06,-3.8180304357172488,0.0007292333826481,1.10722824941105,0.0069655430885051,0.5355953043782056,0.0138152770250011,4.011275681634322,0.0008502872489506,0.0948944922678118,6.091974245281785e-06,0.0280897428245882,9.983552595518793e-07,0.0216740717027262,4.946918666173066e-07,-46.19704768929429,0.0001712322498219,554.3813990317292,0.0048618938029254,-1743.7043121190611,0.0095329102915288,758.859107763984,0.004817055501805,-0.2989345533839649,5.71403197043816e-06,0.0031968637010137,2.595352571220106e-05,0.3021314170849788,2.681285061813494e-05,8.221418842866193,2.978375713526666,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][Branch1][C][H][=C][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",[H]c1c([H])c([H])c2c(c1[H])c([H])c([H])c(=O)n2[H]
489145,[H]c1c([H])c([H])c2c(c1[H])c([H])c([H])n2[H],117.057849224,0.0,16.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-23.617247446095,4.592757571742016e-07,-19.706574479751,0.0,-3.910672966344002,4.592757576574752e-07,-23.48381983786867,1.47770019193281e-06,-23.52160953272367,9.139547142638725e-08,1.342666666666667,0.0011547005383792,1.769,0.0,0.0626666666666666,0.0041633319989323,2.222,0.0,1.511,0.0009999999999998,3.831666666666667,0.0015275252316519,3.455666666666667,0.0023094010767582,-0.0103333333333333,0.0111504857891184,0.3863333333333333,0.0130511813003012,-4.966666666666666,0.0015275252316516,0.1309328,2.816025568058877e-06,0.05547072,1.1992914574853994e-06,0.0389635233333333,4.387862045815098e-07,2274.029,0.5079842517244206,888.752,0.0,1481.254,0.0,4644.035,0.5079842517244206,21.141666666666666,0.0030550504633051,2.9810000000000003,0.0,4.968,0.0,29.090666666666667,0.0030550504633031,11.227666666666666,0.0028867513459476,28.136,0.0,40.172,0.0,79.535,0.0026457513110678,-0.3623162666666666,5.305029060577779e-06,-0.2261684999999999,5.031898250194442e-06,0.1361477666666666,7.25281554524255e-06,-0.2942423999999999,3.704051835494656e-06,3424.436838333333,0.0107068416132934,94.43085566666667,0.0001546425987094,-363.4378674177169,1.9422309040388903e-06,-360.4246619292644,0.0,-3.0132054884524755,1.942230882800861e-06,1.4562781606996655,0.0004364648787431,1.7187796848186845,0.0006896541248356,0.0544776159317065,0.0039321599154024,2.2534258133927474,0.0007271035563488,0.1310018792038084,2.982978610658716e-06,0.0554249818277916,7.559150840533943e-07,0.0389470600910304,1.3774916005564246e-07,-36.39209816221543,2.15448175916699e-05,403.23227016189793,0.000327592944802,-1288.6917981508138,0.0006637925719934,558.4212567639642,0.0003268153337717,-0.2797554209266529,1.1479112512464922e-05,0.0556839003552282,5.645029184249783e-06,0.3354393212818812,6.646146608157423e-06,9.127773547129785,3.704771337873333,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][=Branch2][H],"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",[H]c1c([H])c([H])c2c(c1[H])c([H])c([H])n2[H]
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489768,[H]c1c([H])c([H])c2c(c1[H])n([H])c(=O)n2N([H])[H],149.058911844,0.0,18.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.400943382411,1.665977004714317e-06,-26.892533381320003,0.0,-4.508410001091008,1.665977005278788e-06,-31.256614562197,2.6037472518780057e-06,-31.300576674535662,3.4128793228957924e-05,-3.891333333333333,0.0046188021535169,-2.341,0.0160934769394311,-0.167,0.1641097193952874,4.546333333333333,0.0028867513459479,-15.112333333333334,0.0291433239925254,-14.964999999999998,0.0916515138991166,10.663333333333334,0.0317700068198497,-0.9806666666666666,0.9872600130327032,0.2306666666666666,0.3195345573382217,4.449,0.0332866339541868,0.0813456966666666,2.076201419259438e-05,0.0322057933333333,4.553507805343381e-06,0.0231599933333333,6.50410127022908e-07,3935.835000000001,5.666733803523828,888.752,0.0,1481.254,0.0,6305.841,5.666733803523452,29.717,0.0055677643628314,2.9810000000000003,0.0,4.968,0.0,37.666,0.0055677643628277,21.968666666666667,0.0706139740655723,29.666,0.0,40.891,0.0,92.52566666666668,0.0706139740655762,-0.3777021999999999,2.156409052108034e-05,-0.2384372333333332,2.8608798180551077e-05,0.1392649666666666,1.017464168082968e-05,-0.3080697,2.484572397817039e-05,4319.282355333333,0.0197622120812514,103.53634433333332,0.0002610791706234,-509.9062082077351,6.245665472544787e-06,-506.6480751813394,0.0,-3.2581330263958344,6.245665485089251e-06,-3.203148571932965,0.0044171999279526,-2.019322118158996,0.0141002073673823,-0.1427590022699923,0.1438948034083505,3.791061501293942,0.0026771810732933,0.0799606208845338,1.8983328327347715e-05,0.0307204203711699,3.002596179338693e-06,0.0222755929988865,8.285299910775661e-08,-48.38912039090794,4.99907805938283e-05,591.8400334435033,0.0012906022298073,-1864.9322849450973,0.0014725603587144,811.5846586075972,0.000229344557894,-0.2854593914790198,8.794604758221766e-06,0.0529897444310558,3.0417531552272776e-05,0.3384491359100756,2.269193078832265e-05,9.209674816903432,3.789594713953333,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][=Branch2][N][Branch1][C][H][H],"InChI=1S/C7H7N3O/c8-10-6-4-2-1-3-5(6)9-7(10)11/h1-4H,8H2,(H,9,11)",[H]c1c([H])c([H])c2c(c1[H])n([H])c(=O)n2N([H])[H]
489772,[H]c1c([H])c([H])c2c(c1[H])n([H])c(=O)n2[H],134.048012812,0.0,16.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-28.003951198118333,2.5094010518669503e-06,-23.893226456105,0.0,-4.110724742013336,2.509401051226166e-06,-27.876582104310334,2.826475121541893e-06,-27.915935454915665,1.5037935367230982e-06,-3.3783333333333334,0.002886751345948,0.345,0.0017320508075689,0.2219999999999999,0.0079372539331938,3.403333333333333,0.0020816659994661,-17.44066666666667,0.0080829037686533,3.309,0.0121243556529818,14.735333333333337,0.0049328828623161,1.3376666666666666,0.0104083299973308,-0.3073333333333333,0.0346458270695524,2.7046666666666668,0.0049328828623163,0.1300975333333333,7.115007613013072e-06,0.0352152033333333,1.091344736250633e-06,0.0277136266666666,9.303941816950118e-07,2843.5860000000007,1.079838876870013,888.752,0.0,1481.254,0.0,5213.592666666666,1.0802843761411849,24.31833333333333,0.005131601439449,2.9810000000000003,0.0,4.968,0.0,32.26733333333333,0.0051316014394459,14.696333333333332,0.0055075705472857,27.555,0.0,40.575,0.0,82.82600000000001,0.0060000000000091,-0.3802686666666666,1.661635740261671e-05,-0.2378680666666666,2.247361415823065e-05,0.1424006,1.0734989520257827e-05,-0.3090683666666666,1.9020339989970894e-05,3550.625501333333,0.0146819884665734,94.285815,0.0002263028943628,-454.64815642619095,5.704539603503181e-06,-451.62316577974417,0.0,-3.024990646446762,5.704539598211153e-06,-2.7386837324212703,0.0029337353858639,0.2797490541269703,0.0019631394168161,0.1778898160719091,0.0079017985226338,2.758684202791518,0.0025421066582571,0.1301708617020518,7.111813280501433e-06,0.0330999312322864,1.8350947219508904e-06,0.0263896007480016,1.4004736887363548e-06,-43.351635806496695,0.0001992775236148,492.7587043677832,0.0098711209951491,-1592.5424249867683,0.0191255916848074,688.494758103106,0.0094496446122414,-0.2868524850547098,2.310265588599609e-05,0.0538655066951267,2.7514779511491035e-05,0.3407179917498366,1.1605741965181889e-05,9.271413560701506,3.87491968684,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][H][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][=Branch2][H],"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",[H]c1c([H])c([H])c2c(c1[H])n([H])c(=O)n2[H]
489915,[H]c1c([H])c([H])c2c(nc(/N=c3/ssnc3Cl)n2[H])c1[H],267.96441584000013,,21.0,,16.0,,7.0,,1.0,,0.0,,3.0,,5.0,,1.0,,0.0,,0.0,,-44.584962214707005,,-39.30581668284599,,-5.279145531861005,,-44.441541368461,,-44.496830433559,,-0.114,,-2.5340000000000003,,0.536,,2.594,,2.775,,-2.408,,-0.307,,-1.995,,-3.415,,-2.468,,0.03882319,,0.0066155669999999,,0.005829907,,6718.012,,888.752,,1481.254,,9088.019,,45.109,,2.9810000000000003,,4.968,,53.058,,40.376,,33.344,,42.645,,116.366,,-0.3745119,,-0.3221847,,0.0523271999999999,,-0.3483483,,11663.668288,,173.373151,,-1820.51379141214,,-1816.7175325356347,,-3.7962588765053615,,1.3033539263660692,,-2.6657854673736048,,0.2024684462962581,,2.9742456332959084,,0.0387131316904205,,0.0052256044078899,,0.00472209357844,,-112.4770882489803,,1354.4510955414084,,-5192.411527256521,,2129.9356417146632,,-0.2761573858805886,,-0.0414730835866931,,0.2346843022938955,,6.386088423440109,1.4238963700799974,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][Branch2][Ring1][C][N][=C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][N][Ring1][N][H][=C][Ring2][Ring1][Ring1][H],"InChI=1S/C9H5ClN4S2/c10-7-8(15-16-14-7)13-9-11-5-3-1-2-4-6(5)12-9/h1-4H,(H,11,12)/b13-8+",[H]c1c([H])c([H])c2c(nc(/N=c3/ssnc3Cl)n2[H])c1[H]
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490896,[H]c1c([H])c([H])c2c(nnn2[H])c1[N+](=O)[O-],164.033425368,0.0,16.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.581746069369,1.2015605675688291e-05,-30.292219829802,0.0,-4.289526239567004,1.2015605676006705e-05,-34.46703332231667,1.852659152770176e-05,-34.511268217651335,9.966367645696578e-05,-6.594666666666666,0.1421349124365064,5.8406666666666665,0.1068144809159009,-0.32,0.2521983346495373,8.818666666666667,0.0239652526240249,0.1023333333333333,0.3044820739113114,4.804333333333333,0.0991429943734474,-8.356,0.2205017006737132,-0.0163333333333333,0.4607399845176597,0.7453333333333334,1.900030613788455,8.254,0.5168742593706912,0.0556610133333333,8.024949989459921e-05,0.0309713166666666,5.734617104335207e-05,0.0199556133333333,5.505667473915613e-05,3746.460333333333,12.312193156921223,888.752,0.0,1481.254,0.0,6116.466333333334,12.31219315692153,27.57766666666667,0.0060277137733417,2.9810000000000003,0.0,4.968,0.0,35.527,0.0055677643628294,21.694333333333333,0.1717857192357182,30.229666666666663,0.0005773502691893,41.176,0.0,93.10033333333332,0.1708576405471335,-0.4065673666666666,0.0004223963344222,-0.3307388333333333,0.0006838530275821,0.0758285666666666,0.0011061839690274,-0.3686530999999999,0.0001309871749447,4130.421887333334,0.282608502173073,99.64693833333332,0.0033539275981026,-599.7127762534074,0.0001061437211974,-596.8415935331608,0.0,-2.8711827202467552,0.0001061437211319,-5.598985632268043,0.1326939365084991,5.493651816616024,0.0917449076947442,-0.257610336019533,0.2325768772335396,7.851645901706203,0.0205421686528327,0.0492551275546505,3.816665869014449e-05,0.0297586346882936,6.138885695164048e-05,0.0186002890319866,4.855363959822313e-05,-54.776970325059125,0.0005805143331678,673.0849058677799,0.0851811996286325,-2149.6741668347454,0.1864837122090467,931.6610849370414,0.1019809712379731,-0.3532823952942664,0.0006977783697215,-0.0392592965536129,0.001206196695962,0.3140230987406534,0.0005084506646732,8.545008149071418,2.0634014589933325,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][Branch1][#Branch1][N][=N][N][Ring1][Branch1][H][=C][Ring1][N][N+1][=Branch1][C][=O][O-1],"InChI=1S/C6H4N4O2/c11-10(12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)",[H]c1c([H])c([H])c2c(nnn2[H])c1[N+](=O)[O-]
490934,[H]c1c([H])c([H])c2c(oc(=O)n2[H])c1[H],135.0320284,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.629838930814,1.701096945167845e-07,-24.661526481266,0.0,-3.9683124495480016,1.7010969486706925e-07,-28.514863575837666,1.4753682798341738e-06,-28.554479475523,1.248806998574441e-06,-4.163,0.0,-2.8136666666666668,0.0025166114784237,-0.3336666666666666,0.0161658075373094,5.036333333333334,0.0005773502691892,-13.996333333333332,0.0023094010767595,-10.066,0.0103923048454118,9.026333333333334,0.0040414518843268,-1.2806666666666666,0.0642598889925381,0.123,0.013076696830622,4.969666666666667,0.0040414518843278,0.1311605666666666,3.873413653775217e-06,0.03583532,1.7246158992665513e-06,0.02814549,8.944830909528658e-07,2680.9233333333336,0.1774720635292317,888.752,0.0,1481.254,0.0,5050.929666666667,0.1772916617705308,22.910666666666668,0.0015275252316518,2.9810000000000003,0.0,4.968,0.0,30.85966666666667,0.0015275252316501,13.890666666666666,0.0005773502691881,28.891,0.0,40.597,0.0,83.37866666666666,0.0005773502691913,-0.401474,1.2023726543796136e-05,-0.2532530666666666,1.4121024514289767e-05,0.1482209666666666,4.75008771848952e-06,-0.3273635333333333,1.2915623613791812e-05,3261.4735086666665,0.0063139824465563,89.93259666666665,0.0001096646402999,-474.4775087406159,1.3892069972795428e-05,-471.57493582965407,0.0,-2.902572910961851,1.3892070009795882e-05,-3.4039326493522446,0.0015286879548056,-2.666864034801005,0.0022604011958183,-0.303715431689427,0.0141817918381968,4.334893645597113,0.0008239503633967,0.1291768661561078,6.310860472257225e-06,0.0323857261749409,1.6918520639807205e-06,0.025893911125301,8.759988582252202e-07,-44.33208170466768,9.591741045788189e-05,494.7054313079134,0.0051177219164885,-1624.4424197347723,0.0102225863912932,699.5980804503682,0.0052081487864819,-0.3069530305188214,1.0732216391435854e-05,0.0435681188633557,1.499057866031395e-05,0.3505211493821772,1.4376768357481948e-05,9.538171204298177,4.033300012353333,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][C][Branch1][#Branch2][O][C][=Branch1][C][=O][N][Ring1][=Branch1][H][=C][Ring1][=N][H],"InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",[H]c1c([H])c([H])c2c(oc(=O)n2[H])c1[H]
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491340,[H]c1c([H])c([H])c2nc(N([H])[H])nnc2c1[H],146.05924619200002,0.0,17.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-29.709189594437664,1.0391360519066246e-06,-25.337267828287,0.0,-4.3719217661506695,1.0391360522525817e-06,-29.577020422041667,1.5948819618599655e-05,-29.620425757202668,0.0002966331358377,0.2576666666666666,0.0281839197652373,2.018666666666667,0.0447697814751572,0.4156666666666666,0.2679259848042614,2.09,0.0017320508075689,14.18,0.1931942028115746,4.716333333333334,0.2391909976009409,-10.162,0.0379868398264455,2.856666666666667,1.0772860963241535,-0.68,0.0982445927265211,-4.017666666666667,0.1680486040802874,0.1000520666666666,2.5324559884535e-06,0.0301101033333333,1.4381353668315202e-06,0.0231456699999999,5.597320787685001e-07,3725.048,56.97788416570053,888.752,0.0,1481.254,0.0,6095.0543333333335,56.97777107200036,28.267,0.047031904065219,2.9810000000000003,0.0,4.968,0.0,36.216,0.04703190406522,20.996,0.5914904902025061,29.528,0.0,40.831,0.0,91.354,0.5914904902025107,-0.3404253666666666,5.5803434780753854e-05,-0.3011010999999999,7.526161039992187e-05,0.0393242333333333,2.08665601701218e-05,-0.3207632333333333,6.543090503220634e-05,4251.464499333334,0.0322582723085978,103.20073966666666,0.000392856632035,-488.81670753582375,7.610596042718333e-06,-485.691319632771,0.0,-3.125387903052664,7.610596062482799e-06,0.0421953234550106,0.0254042076826241,1.95522173221715,0.040651538168999,0.3783884144892036,0.2438648316396584,2.002255213530445,0.0021111092808065,0.0973110229153331,7.336960098343775e-05,0.0296903188652574,2.9809405029914168e-06,0.0228068892957943,4.526299652026538e-06,-46.88991630449309,0.0001684532076586,562.7215671911697,0.007599167607975,-1776.7508912600806,0.0167799052474673,772.1102015583338,0.0094206140827804,-0.3018659244571528,0.0001283884240833,-0.0172166369752205,5.840162519499769e-05,0.2846492874819322,6.999578884097671e-05,7.745705621385851,1.0700674429266666,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=N][C][Ring1][=Branch2][=C][Ring1][#C][H],"InChI=1S/C7H6N4/c8-7-9-5-3-1-2-4-6(5)10-11-7/h1-4H,(H2,8,9,11)",[H]c1c([H])c([H])c2nc(N([H])[H])nnc2c1[H]
491757,[H]c1c([H])c([H])c2sc(/N=c3\ssnc3Cl)nc2c1[H],284.9255878080001,0.0,20.0,0.0,16.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-44.397647797423,2.986352332804541e-07,-39.452966628033,0.0,-4.944681169390009,2.986352335944725e-07,-44.26887096924151,8.45019119819085e-06,-44.3252804652415,2.6048095554892624e-06,-1.3495,0.0148492424049175,1.104,1.1412703448350876,1.004,1.2331942263893387,2.337,0.0014142135623734,3.27,0.1315218613006978,4.3015,3.73564512500853,-1.663,2.0902076451874345,3.866,4.269510744804374,-0.0284999999999999,0.1039446968344224,-1.607,1.9586857838867369,0.03028101,4.596194077712249e-06,0.006222004,3.761808075910332e-07,0.0051614595,3.867874093090751e-07,6959.4485,0.884590583264515,888.752,0.0,1481.254,0.0,9329.4545,0.884590583264515,45.874500000000005,0.0021213203435597,2.9810000000000003,0.0,4.968,0.0,53.8235,0.0021213203435597,42.122,0.0127279220613583,33.773,0.0,42.82899999999999,0.0,118.724,0.0127279220613583,-0.3912362499999999,5.303300858874971e-06,-0.3323059,4.341635636484641e-05,0.05893035,4.871965722375082e-05,-0.3617710499999998,1.902117241393519e-05,12911.011686,0.022217295064417,184.063347,0.0004242640686958,-2163.2765046079685,5.67762314694146e-07,-2159.6645516843428,0.0,-3.6119529236254944,5.6776151080683e-07,-0.767074274947224,0.0240738213040389,1.6438361229839886,1.6026271113826502,1.4914161413032414,1.7558248351616554,2.8880579719442525,0.0009264260430043,0.0302773887152128,4.625218912213749e-06,0.0049121295672729,2.8349686805946e-07,0.0042264469207811,2.956865040231885e-07,-126.18755330207524,0.0004448312694081,1475.0392142684705,0.0657108567290535,-5907.469982710387,0.1316238665594415,2395.3521956468403,0.0663573392614684,-0.2943519372213179,3.176956114759504e-07,-0.0512528723937087,7.281488588223153e-05,0.2430990648276091,7.313258149373691e-05,6.615065892650005,1.60357732599,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][S][C][Branch1][#Branch2][/N][=C][\S][S][N][=C][Ring1][Branch1][Cl][=N][C][Ring1][N][=C][Ring2][Ring1][C][H],InChI=1S/C9H4ClN3S3/c10-7-8(15-16-13-7)12-9-11-5-3-1-2-4-6(5)14-9/h1-4H/b12-8-,[H]c1c([H])c([H])c2sc(/N=c3\ssnc3Cl)nc2c1[H]
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491873,[H]c1c([H])c([H])c2sc(N([H])[H])nc2c1Cl,183.98619684,0.0,16.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.197775010666334,1.93237014697676e-06,-27.361118747155995,0.0,-3.836656263510342,1.932370146098166e-06,-31.081723468255,2.432545112875677e-05,-31.127324982011,9.237945408024464e-05,2.145,0.0242693221990232,-2.1,0.009643650760993,-0.2136666666666666,0.5877561852786692,3.047333333333333,0.0180092568789866,17.766333333333332,0.1962404987084311,0.8233333333333333,0.0692411245816625,-12.688666666666668,0.0705856453773227,-1.5850000000000002,2.950610106401725,0.126,0.4010935053076775,-5.077333333333333,0.1835873997128708,0.04438944,3.058381925136437e-06,0.0243594166666666,9.011844058430084e-07,0.0157303633333333,3.338163167566057e-07,4230.164333333333,21.488245096641563,888.752,0.0,1481.254,0.0,6600.170666666668,21.487929270484045,31.017666666666667,0.0636343722632139,2.9810000000000003,0.0,4.968,0.0,38.96666666666667,0.0636343722632163,23.519666666666662,0.1433538744971079,30.93,0.0,41.527,0.0,95.97666666666667,0.1433538744971081,-0.3822011333333333,0.0001686185735123,-0.2536609666666666,0.000274875778004,0.1285401666666666,0.0001061798631254,-0.3179310333333333,0.0002217743071984,5738.793066666666,0.0291161079189051,121.548131,0.0003191911652964,-1236.9873527616826,1.4052704040151516e-05,-1234.1045716728754,0.0,-2.882781088807178,1.40527038790246e-05,2.085699435252077,0.0207692230617792,-2.553733317437169,0.0096809907724188,-0.1970124592200452,0.5464686478603574,3.3331295941288954,0.0169875909882823,0.0423794606238991,2.0774618765337983e-06,0.024404103240975,8.191198107562901e-07,0.0154894530455447,3.253234770884389e-07,-76.51891516646748,0.0001980077433932,745.1274237302981,0.0049169466895446,-3178.185599091117,0.0037669125244341,1272.5973353096354,0.0014379150237324,-0.2905623543287332,0.000197732349002,0.0442101372591857,0.0002911200922434,0.3347724915879191,9.341302077104728e-05,9.109628177595502,3.497757891233334,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][Branch2][=C][Ring1][=C][Cl],"InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)",[H]c1c([H])c([H])c2sc(N([H])[H])nc2c1Cl
491874,[H]c1c([H])c([H])c2sc(N([H])[H])nc2c1[H],150.02516919200002,0.0,16.0,0.0,10.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.147431219483,5.187301928239898e-07,-23.272076376131,0.0,-3.875354843352003,5.18730192814139e-07,-27.023190048622663,3.199905200720156e-06,-27.065137878167665,5.779763736001438e-06,1.743,0.0467653718043596,-0.5716666666666667,0.4820885119283941,-0.062,0.5585883994498991,1.9323333333333328,0.0015275252316519,12.715333333333334,0.4032819526501685,-4.504,2.030839974000905,-5.883333333333333,0.8640221833571947,-0.991,2.4846273362417954,0.004,0.3195668944055375,-6.831666666666667,0.4613559724695597,0.0967926033333333,5.877536331942614e-06,0.0311870366666666,7.800854654042418e-07,0.0235932766666666,3.362043029671328e-07,3379.88,2.153084299325287,888.752,0.0,1481.254,0.0,5749.886000000001,2.153084299324606,27.041,0.0075498344352684,2.9810000000000003,0.0,4.968,0.0,34.99,0.0075498344352709,17.868,0.0145258390463346,29.507,0.0,40.912,0.0,88.28666666666668,0.0145716619962715,-0.3757132666666666,1.4075629056473764e-05,-0.2424383999999999,2.907421538060432e-05,0.1332748999999999,1.7861410918461517e-05,-0.3090758333333333,2.101102884994292e-05,4579.188824333333,0.010392232932995,109.30840433333331,8.755760009546628e-05,-777.5366704392778,1.8093046165184205e-05,-774.6184148785425,0.0,-2.918255560735437,1.80930462469019e-05,1.7277452192069231,0.0435970143220936,-1.189326935409773,0.4682773363759004,-0.6158636171894759,0.5412925370075659,2.263111991608749,0.0018136532600149,0.093190417536207,3.5051907500110216e-06,0.0300958231273669,8.704076192945739e-07,0.0227573251225251,5.687388035442182e-07,-56.03964318071936,3.6159773248489216e-05,566.8186756048184,0.0061856092088551,-2187.465903578517,0.0124950067677351,899.1571756555762,0.0063126717178707,-0.2861218928555272,1.579854592854309e-05,0.0534190876704181,2.403427634636105e-05,0.3395409805259454,8.259577170907117e-06,9.239385437483712,3.626596613859999,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][Branch2][=C][Ring1][=C][H],"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",[H]c1c([H])c([H])c2sc(N([H])[H])nc2c1[H]
491912,[H]c1c([H])c([H])c2sc(S(=O)(=O)N([H])[H])nc2c1[H],213.987069432,0.0,19.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.492343675751,0.0010206033712402,-33.953747147284986,0.0,-4.538596528466006,0.0010206033712408,-38.355561051703,0.0010393394528912,-38.40728142960767,0.0009819318392091,-2.7896666666666667,0.415584327583865,-0.726,2.8851382982449905,0.2159999999999999,3.5599077235231813,4.732666666666667,0.323296045959943,7.565,3.492967649435076,-0.2969999999999994,13.48687832672928,-4.471666666666667,3.5658244955877083,3.817666666666667,16.819078730219836,1.1126666666666667,1.303188525629862,-3.093,0.7630511123116198,0.0592930333333333,0.0005789852648671,0.0129716433333333,1.832875700459032e-05,0.0114006399999999,2.3367197093361036e-05,5795.980666666666,22.524494008375186,888.752,0.0,1481.254,0.0,8165.987000000001,22.5240679496406,39.09366666666667,0.0225018517756475,2.9810000000000003,0.0,4.968,0.0,47.04266666666666,0.0225018517756525,35.296,0.3135586069620824,31.588,0.0065574385243013,41.97,0.0,108.85466666666667,0.3126169114640716,-0.4108943999999999,0.000761896495595,-0.2940619666666666,0.0007997411477055,0.1168324333333333,0.0013963191087045,-0.3524782333333333,0.0003501561413617,7681.679059333333,1.3563429133158238,139.731125,0.005354745465448,-1325.7877097127548,0.0011452333460468,-1322.5437023318543,0.0,-3.2440073809004084,0.0011452333460607,-2.209534935808095,0.5545136630523196,-0.8239222520592588,2.7233820155273825,-0.1911297002982295,3.2336060450871456,4.183700448365754,0.5671097828873768,0.0519877826515682,0.0055417363484025,0.0117816900961406,0.0001334265399306,0.0102931532567298,0.0002320327428437,-87.02704486172804,0.0005969296117647,1016.5633717609272,0.3945705381555701,-3838.871186085636,0.7611278113031451,1583.556444310502,0.3674456654709572,-0.3292422914513457,0.0002546643978441,-0.0032803443631638,0.0009287832602882,0.3259619470881818,0.0006747916960739,8.869880926995352,3.179174076406667,[H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][S][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][=N][C][Ring1][O][=C][Ring1][P][H],"InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)",[H]c1c([H])c([H])c2sc(S(=O)(=O)N([H])[H])nc2c1[H]
491991,[H]c1c([H])c([H])n([H])c(=O)c1N([H])[H],110.04801281199998,0.0,14.0,0.0,8.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-23.674826273833663,6.310277503202701e-07,-20.306633713375,0.0,-3.3681925604586667,6.310277499428224e-07,-23.560857972928,7.98960917432232e-06,-23.599256728155,5.904114305490938e-06,-1.465666666666667,0.0345012077083299,-2.498333333333333,0.1918914623773901,0.3863333333333333,0.722076404082929,2.986333333333333,0.0025166114784234,8.571666666666667,0.2033158462425734,-9.391,0.5464640884815756,-6.234333333333333,0.2622238229706324,2.244333333333333,1.999407995716065,0.8946666666666667,0.4956453705355608,-2.337333333333333,0.4332266535352289,0.1137480999999999,2.144481289258119e-05,0.0788815666666666,1.104299476288924e-05,0.0466194666666666,6.845468087235462e-06,2536.6113333333337,0.9530332278221092,888.752,0.0,1481.254,0.0,4906.617666666666,0.9531979507597188,21.214,0.0086602540378444,2.9810000000000003,0.0,4.968,0.0,29.163,0.0086602540378436,13.082333333333333,0.0065064070986474,27.747666666666664,0.0005773502691903,39.987,0.0,80.81700000000001,0.0060000000000037,-0.3519626999999999,2.2370292800907222e-05,-0.2414121999999999,3.478807266860174e-05,0.1105504666666666,3.146066326913122e-05,-0.2966874666666666,2.4632769501874957e-05,2384.9054476666665,0.0037215258071567,76.63471333333332,3.873413653372441e-05,-378.4853408716671,4.688090303741327e-06,-376.0269667718208,0.0,-2.458374099846329,4.688090340921407e-06,-1.4629707530050349,0.0306841004923536,-2.143149178043453,0.1765904643249228,0.3133696693103801,0.6572656512453292,2.672262071832225,0.0023518718291473,0.1089675612384654,2.8267575740676687e-05,0.077201006093506,1.0116680065974212e-05,0.0452400388316542,8.041156704332712e-06,-35.80835042544237,0.0002907238400013,357.3801242600089,0.0201296784179126,-1221.4603497354133,0.039402749870398,521.4088543913375,0.019566088172046,-0.2601160684850603,1.6584224667921876e-05,0.0469023872664519,4.051129276694114e-05,0.3070184557515124,4.530904769258701e-05,8.354402006836704,3.0082329686533336,[H][C][C][Branch1][C][H][=C][Branch1][C][H][N][Branch1][C][H][C][=Branch1][C][=O][C][=Ring1][#Branch2][N][Branch1][C][H][H],"InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)",[H]c1c([H])c([H])n([H])c(=O)c1N([H])[H]
492090,[H]c1c([H])c([H])n2c([H])c([H])c([H])c2c1[H],117.057849224,0.0,16.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-23.613678164874667,5.396721879037854e-07,-19.706574479751,0.0,-3.907103685123668,5.396721885330588e-07,-23.480583808750332,9.906708374449044e-06,-23.51824901786,6.291660538230283e-06,-0.971,0.0,0.8590000000000001,0.0,-0.0653333333333333,0.0011547005383792,1.2986666666666669,0.0005773502691897,-0.437,0.0009999999999999,0.1019999999999999,0.001,3.3826666666666667,0.0005773502691895,0.0373333333333333,0.0061101009266077,-0.3556666666666666,0.006806859285554,-2.9453333333333336,0.0005773502691897,0.1338208333333333,3.75810235801926e-06,0.0569535599999999,5.88000000000119e-06,0.0399507133333333,2.7567069727014416e-06,2219.0733333333333,1.132744160582453,888.752,0.0,1481.254,0.0,4589.0796666666665,1.1333191665782207,20.742666666666665,0.0055075705472853,2.9810000000000003,0.0,4.968,0.0,28.691666666666663,0.0055075705472872,11.038333333333334,0.0075718777944009,28.063,0.0,40.172,0.0,79.273,0.0078102496759043,-0.3503548666666666,2.416822983451906e-05,-0.2413255666666666,3.5892385450585866e-05,0.1090293,5.9956317431941e-05,-0.2958402666666667,6.123180001689004e-06,3438.251806,0.0171554880723685,94.64730166666668,0.0002245714437155,-363.41582385676,1.6439374006447408e-05,-360.4246619292644,0.0,-2.991161927495644,1.6439373977805436e-05,-0.9346722323531688,0.0002004316368682,0.8127016540889782,0.0002767206014901,-0.0608211567044151,0.0017177223449111,1.2400795964336224,0.0001395404706217,0.133914340631156,4.897890190094604e-06,0.0569609210890224,6.631935435401673e-06,0.03996267019665,2.909656391936527e-06,-36.38384997410952,0.0003505059636542,407.06070020300666,0.0127077542269578,-1295.705366158659,0.0251223251759105,561.6202643590365,0.0127811913880932,-0.2607024115030143,3.2703653777897835e-05,0.0398954227926584,3.457179658033379e-05,0.3005978342956729,6.652768992470585e-05,8.179687908153275,2.96683989402,[H][C][C][Branch1][C][H][=C][Branch1][C][H][N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][Branch2][C][=Ring1][=C][H],InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H,[H]c1c([H])c([H])n2c([H])c([H])c([H])c2c1[H]
492092,[H]c1c([H])c([H])n2c(c1[H])c(Br)c(=O)n2[H],211.95852488,0.0,16.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.516704091054,5.847257052532719e-06,-27.548083063402995,0.0,-3.968621027651006,5.847257051409726e-06,-31.399050646345668,7.903648886757108e-06,-31.444777973692336,1.7452551090853437e-05,-7.509333333333333,0.0011547005383795,-4.840333333333333,0.0028867513459483,0.1633333333333333,0.0397156560229505,8.937,0.0017320508075684,-16.93433333333333,0.0083266639978637,-8.328000000000001,0.0043588989435408,7.046,0.0045825756949553,0.6539999999999999,0.0627933117457583,0.1173333333333333,0.109454709050517,9.888,0.0043588989435408,0.0484131499999999,5.08465338051607e-06,0.0199279,2.355164537775695e-06,0.01411706,1.287672318565472e-06,4034.8036666666662,5.216737709846313,888.752,0.0,1481.254,0.0,6404.81,5.216250473280337,29.072666666666667,0.0130511813003016,2.9810000000000003,0.0,4.968,0.0,37.02133333333334,0.0125830573921164,23.13733333333333,0.042548012096141,31.150666666666663,0.0005773502691893,41.953,0.0,96.24133333333332,0.0425480120961335,-0.3679938999999999,2.1931712199873663e-06,-0.2841305666666666,2.0386596904172507e-05,0.0838633999999999,1.983708647962368e-05,-0.3260622333333333,1.058505235382358e-05,5090.676277333333,0.014987522621864,113.42633166666668,0.0002026877730198,-3027.8623160929583,6.286759080314536e-06,-3024.977844581849,0.0,-2.884471511109799,6.286758955726657e-06,-6.637400867149849,0.0016591442130017,-2.922974996998878,0.003429444434568,0.1658438688213998,0.0370866966282124,7.254467729007853,0.0016822046897263,0.0484655430619271,5.285885647037766e-06,0.0128890500407856,2.122834875673818e-06,0.0101814044063195,1.3545172511025724e-06,-111.59651137149405,0.0002179957035763,837.4751978330963,0.0284137746748875,-5862.365242518784,0.0564092429891704,2108.6330051577525,0.0280899948428321,-0.2678492866859945,7.64493174895693e-06,0.0073424673630029,3.00418708750114e-05,0.2751917540489975,3.065347230496436e-05,7.48835289612889,2.28204052276,[H][C][C][Branch1][C][H][=C][Branch1][C][H][N][C][Branch1][Branch1][C][=Ring1][Branch2][H][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Ring1][=Branch2][H],"InChI=1S/C7H5BrN2O/c8-6-5-3-1-2-4-10(5)9-7(6)11/h1-4H,(H,9,11)",[H]c1c([H])c([H])n2c(c1[H])c(Br)c(=O)n2[H]
492222,[H]c1c([H])c([N+](=O)[O-])c([H])c(C#N)c1Cl,181.988305016,0.0,15.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.90299803277066,6.672885151490136e-07,-30.962910249634,0.0,-3.9400877831366734,6.672885157124408e-07,-34.803092188981,6.00438576205015e-06,-34.851094892382,5.097493142827782e-06,-1.9476666666666669,0.0256969518296107,-3.665666666666666,0.032005207909547,-0.5293333333333333,0.270622122771464,4.191,0.0026457513110641,-15.148333333333332,0.1745432133694495,7.716999999999999,0.4275499970763654,3.1296666666666666,0.2099555508514444,-6.722,0.5166633333225801,1.711666666666667,0.7089092560640842,12.018666666666666,0.2027050402267626,0.0558175466666666,2.823940745365136e-05,0.01695066,2.1283796653798808e-06,0.01300227,4.439594576086097e-07,4655.359,4.99443900753617,888.752,0.0,1481.254,0.0,7025.365333333334,4.994416115356456,30.820000000000004,0.0040000000000013,2.9810000000000003,0.0,4.968,0.0,38.769,0.0040000000000004,28.28533333333333,0.022501851775651,31.251666666666665,0.0005773502691885,41.493,0.0,101.03000000000002,0.0219317121994639,-0.4480514333333333,9.230565168660211e-06,-0.3443728666666666,6.391653411549683e-05,0.1036785666666666,5.526539001340546e-05,-0.3962121666666666,3.6382596572152265e-05,4732.496862,0.026407243570823,107.21740766666666,0.0003224039908732,-987.8608807723048,1.2357046526095992e-05,-985.0810165269244,0.0,-2.7798642453804328,1.2357046460491055e-05,-0.4217236749418765,0.0276914767994231,-3.711260033001073,0.0124689821495957,-0.1666586061675768,0.2707137581730118,3.745470281634919,0.0015028981317877,0.0556112088705817,2.878501190394868e-05,0.0166732233189399,2.1852971748099064e-06,0.0128274598411469,3.7241261090109364e-07,-69.27272886876504,0.0004128937515937,708.416092149569,0.0307032684307204,-2756.945777416121,0.0607639427342297,1129.9489079731752,0.030479816138676,-0.3717389525918724,8.98033734117663e-06,-0.051486435507506,6.212656154569327e-05,0.3202525170843663,5.341038348470525e-05,8.714519343389526,2.821238948993334,[H][C][=C][Branch1][C][H][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][=N][Cl],InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H,[H]c1c([H])c([N+](=O)[O-])c([H])c(C#N)c1Cl
493167,[H]c1c([H])c([N+](=O)[O-])c2c(c(Br)nn2[H])c1[H],240.948688468,0.0,17.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.915493937034,1.4081971933946307e-06,-33.528031411122,0.0,-4.387462525912,1.4081971941754471e-06,-37.79727932814234,5.551990311687234e-06,-37.84604627079833,1.1627284664450836e-05,0.4236666666666666,0.0076376261582597,2.706,0.003605551275464,0.095,0.094884139875956,2.7416666666666667,0.0005773502691894,-25.649666666666665,0.0574920284329327,-0.0896666666666666,0.2005301307368379,12.228333333333332,0.0055075705472861,1.7486666666666666,0.5886258007710274,-0.0146666666666666,0.0542248405560895,13.421,0.0614410286372218,0.0538988033333333,3.645604659493553e-06,0.0104639266666666,1.598134328939155e-06,0.0087627499999999,9.96723131122539e-07,4722.312,2.7592794349252485,888.752,0.0,1481.254,0.0,7092.318666666667,2.7598562160613525,32.733,0.0026457513110637,2.9810000000000003,0.0,4.968,0.0,40.682,0.0026457513110621,28.147333333333336,0.0323316150746208,32.158,0.0,42.333,0.0,102.639,0.0320468407179263,-0.4187505999999999,1.915724406073354e-06,-0.3415280999999999,5.965735495302289e-06,0.0772224999999999,6.323764701548539e-06,-0.3801393666666666,3.121431295633661e-06,6131.382848666667,0.0239226007439574,123.05309166666666,0.0002189276897326,-3157.0266677990858,1.1778533662426226e-05,-3153.9744479362907,0.0,-3.0522198627953308,1.1778533126097106e-05,1.2176634788657907,0.0072636696363388,2.761092417677764,0.002885503242483,0.0592208886251233,0.0845899096659923,3.019048376404438,0.0010448892470569,0.0491049413835309,3.26575238763265e-06,0.0089288141611308,1.5953087634481617e-06,0.0075550834416036,1.0382739512914078e-06,-122.21725410806728,0.0001910837350822,1034.0474362685234,0.0348833248847717,-6429.477869139268,0.0698428336675156,2360.6306556657523,0.0348773042022986,-0.3270034452004488,1.883699484751876e-05,-0.0453945750511861,1.8125570087966797e-05,0.2816088701492626,9.235535063940482e-06,7.662971609179645,2.1013323364999983,[H][C][=C][Branch1][C][H][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][#Branch2][C][Branch1][C][Br][=N][N][Ring1][=Branch1][H][=C][Ring1][#C][H],"InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)",[H]c1c([H])c([N+](=O)[O-])c2c(c(Br)nn2[H])c1[H]
493168,[H]c1c([H])c([N+](=O)[O-])c2c(c([H])nn2[H])c1[H],163.0381764,0.0,17.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.33883027778666,1.7556129885396354e-07,-29.873174803824,0.0,-4.465655473962671,1.755613015958003e-07,-34.21210587471267,2.831189882265718e-06,-34.25605473334866,6.7388918805936136e-06,-3.3203333333333336,0.0438786204584113,3.232666666666667,0.0449925919828291,-0.3856666666666666,0.0391450294843845,4.65,0.0010000000000001,-11.989333333333336,0.030566866593312,1.1986666666666668,0.2252872240792481,4.371666666666667,0.0355011736895185,-0.3193333333333333,0.3361492723974475,0.3716666666666666,0.0841981789193408,7.617999999999999,0.0079999999999998,0.0541675466666666,2.365001761803639e-06,0.03181559,6.75795827153908e-07,0.02004315,5.302829433419492e-07,3727.375666666667,1.4165116777961737,888.752,0.0,1481.254,0.0,6097.381666666667,1.4165116777965026,28.441666666666663,0.0020816659994678,2.9810000000000003,0.0,4.968,0.0,36.39066666666667,0.0020816659994638,21.11433333333333,0.0166533279957306,30.226,0.0,41.158,0.0,92.49833333333332,0.0166533279957255,-0.4187791666666665,5.501211987666e-06,-0.3291399,3.511068213526585e-05,0.0896392666666666,2.960951423670103e-05,-0.3739595666666666,2.030525383571479e-05,4427.4734303333325,0.0180049311665992,103.97559866666668,0.0002492395099721,-583.7274805154406,1.8160899208241687e-06,-580.6197691341857,0.0,-3.1077113812547545,1.8160899371735171e-06,-2.3458734290200187,0.0398585404399715,2.914932045442816,0.0317512039602361,-0.3414601978829282,0.0471886508070283,3.7576270691232767,0.0009417837726695,0.0511362070261933,1.7720718843202816e-06,0.0305458024945028,7.070367952493784e-07,0.019122898903573,4.935782647128704e-07,-53.93494702143159,0.0002222278173818,672.0322511583912,0.0108422828757318,-2125.33191299186,0.0213180964171298,923.5156836858696,0.0106914954549728,-0.3300684358503651,6.85657235999825e-06,-0.0387919965253672,4.1058141922817e-05,0.2912764393249978,3.4203679334453793e-05,7.926039701048247,2.439209940973333,[H][C][=C][Branch1][C][H][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][=C][Ring1][#C][H],"InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)",[H]c1c([H])c([N+](=O)[O-])c2c(c([H])nn2[H])c1[H]
493193,[H]c1c([H])c([N+](=O)[O-])c2nsnc2c1[H],180.994597336,0.0,15.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.41683722387034,2.628354955981179e-06,-30.439369774989,0.0,-3.977467448881337,2.628354949915287e-06,-34.316883532381,3.231495495493533e-06,-34.36190665419,3.270476454436208e-05,-5.221,0.0036055512754638,-1.4156666666666666,0.0291433239925259,-0.6056666666666667,0.0690386365257406,5.444333333333333,0.0045092497528227,-16.942666666666664,0.0178978583448789,-5.469666666666666,0.1622385075539505,9.351,0.4155815202821219,-2.582333333333333,0.0736568620926342,-0.4403333333333333,1.039702521557649,7.591666666666666,0.3977113693790173,0.0481986633333333,1.2216604820215498e-05,0.0257935233333333,1.7697834142444151e-06,0.0168214733333333,4.996622192374978e-06,3894.085000000001,4.898479457954289,888.752,0.0,1481.254,0.0,6264.091,4.898479457954761,28.047666666666668,0.0015275252316519,2.9810000000000003,0.0,4.968,0.0,35.99666666666667,0.0015275252316542,22.56433333333333,0.0643609612524033,30.724,0.0,41.471,0.0,94.75933333333334,0.0643609612524038,-0.4262566333333333,7.262371054509639e-05,-0.3425081666666666,4.9629561083497184e-05,0.0837485,0.0001118461443233,-0.3843824333333332,2.720686187955802e-05,4860.621113333334,0.0547160134632899,109.17431966666668,0.0016073444974043,-942.48491964824,1.5695063850525752e-05,-939.7886126818688,0.0,-2.696306966371253,1.56950639433731e-05,-3.9666223919916814,0.0019622615960581,-2.0456071124399924,0.0261180544037996,-0.6326650842632063,0.0756343423242468,4.508118251547607,0.0033843775268421,0.0386073850863981,1.0081427265569022e-05,0.0251026422073298,1.8536279389478464e-06,0.0152281030449354,3.942281626820974e-06,-68.52214988870293,5.620276175623226e-05,763.5912693944497,0.0029050772456413,-2805.16080520122,0.0039259193740163,1167.6139527738442,0.0010042818185393,-0.349513501627698,5.964321242810163e-05,-0.0625371408644867,7.994355461881809e-05,0.2869763607632112,2.115004760372195e-05,7.809028543272046,2.2789139329,[H][C][C][Branch1][C][H][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=N][H],InChI=1S/C6H3N3O2S/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H,[H]c1c([H])c([N+](=O)[O-])c2nsnc2c1[H]
493576,[H]c1c([H])c2c(c(C(F)(F)F)c1[H])N([H])C(=O)C2=O,215.019413028,0.0,19.0,0.0,15.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-46.569227713358,3.209013124411062e-06,-41.71265635277401,0.0,-4.856571360583994,3.209013125063223e-06,-46.44144584459633,6.910578451453224e-06,-46.493125254374,2.47313545480164e-05,-4.145333333333333,0.1201762594414276,1.486,0.0157162336455017,1.9186666666666667,0.2713030286106908,4.809666666666667,0.0020816659994663,-12.100333333333332,0.5394305639591932,-11.921666666666669,0.1570392732195775,3.815,0.0935040106091712,7.626,0.8094115146203441,3.847,0.3967505513543741,8.285666666666666,0.5962191990646843,0.03447637,5.829605475505386e-06,0.0159291533333333,4.982833865716711e-06,0.0115480799999999,2.0857612518759648e-06,5861.988333333334,4.085839734171429,888.752,0.0,1481.254,0.0,8231.994666666667,4.085425844795887,40.138,0.0055677643628325,2.9810000000000003,0.0,4.968,0.0,48.087,0.0055677643628274,34.876333333333335,0.0625246618010312,31.91,0.0,41.982,0.0,108.76866666666666,0.062452648729523,-0.4152849333333333,1.8971645509429724e-05,-0.3486651333333333,1.0016652800874668e-05,0.0666198333333333,9.130899919140072e-06,-0.3819749999999999,1.4488271118367864e-05,5535.820600999999,0.0065459395809192,113.98038933333332,8.224556725336654e-05,-849.2235101747192,9.81120728957792e-06,-845.5120560502472,0.0,-3.711454124472084,9.81120739102787e-06,-4.047746030108722,0.1020558292087863,0.5939151394571413,0.0142022974556373,1.7474111701621875,0.2417046446768547,4.453813137209457,0.0021007462718185,0.0316222440464943,6.70146062663046e-06,0.0159054682579152,5.018850184576872e-06,0.0111974364930264,1.7537400819988946e-06,-73.89620436708877,0.0004089562872417,998.2121892655236,0.0362992936115179,-3146.839987840531,0.0721842605262157,1373.3118460416365,0.0360933471388977,-0.3362250162319495,1.828075963624164e-05,-0.0497814703979861,1.2231473485574442e-05,0.2864435458339633,3.0052366674847914e-05,7.794529903106309,1.8128189327666668,[H][C][=C][Branch1][C][H][C][=C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][H][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][=C][=O],"InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)",[H]c1c([H])c2c(c(C(F)(F)F)c1[H])N([H])C(=O)C2=O
493919,[H]c1c([H])c2c(c(Cl)c1Cl)C(=O)C(=O)N2[H],214.954083696,0.0,16.0,0.0,13.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.816672841739,5.312283389314546e-07,-34.632907594680994,0.0,-4.183765247058005,5.312283389314546e-07,-38.712682225288,3.2368014607276397e-06,-38.76196660862133,4.0542975557999184e-06,2.922,0.0017320508075689,5.381,0.0,0.2516666666666666,0.0092915732431775,6.127999999999999,0.0,-15.098666666666666,0.0055075705472857,-8.231333333333334,0.0045092497528235,5.821333333333334,0.0055075705472865,-1.3790000000000002,0.0598080262172226,-0.4703333333333333,0.0470141822574139,9.277666666666669,0.0080829037686559,0.0405021433333333,8.818919056983075e-07,0.0152497833333333,1.3197095640070867e-06,0.0110785333333333,6.460908088912995e-07,5058.508666666668,1.8805672902961392,888.752,0.0,1481.254,0.0,7428.515,1.8811238662030887,34.473333333333336,0.0070945988845997,2.9810000000000003,0.0,4.968,0.0,42.42233333333333,0.0070945988845985,29.89833333333333,0.0147422295916632,31.834333333333333,0.0005773502691893,41.995,0.0,103.72766666666666,0.0145716619962665,-0.4074043,1.470646116505143e-05,-0.3406957333333333,1.765398916205291e-05,0.0667085333333333,1.2322878451615557e-05,-0.37405,1.5024979201303113e-05,6225.065600333332,0.0088759125917055,123.66218299999998,0.0001014297786696,-1431.4187902194442,1.0003152272914175e-06,-1428.345348922283,0.0,-3.0734412971611014,1.0003152107703215e-06,2.508470238260514,0.0014464150801215,5.158458249959867,0.0006973070031859,0.2267044908878041,0.008993531825228,5.740519572387277,0.0002983889011934,0.0326876514087785,1.60627085400278e-06,0.0146013210634161,1.1252161456754517e-06,0.0100929093635031,4.314641464493232e-07,-88.99926826582151,0.0002067801130277,937.6038804946572,0.0152009502273378,-3828.424842195762,0.0303622141869981,1548.4102684556913,0.0152967192598984,-0.321515878463454,2.1706906459326608e-05,-0.0491078081504751,2.1107711761500964e-05,0.2724080703129788,4.121213548170971e-05,7.4126049645145935,1.815232583946666,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C8H3Cl2NO2/c9-3-1-2-4-5(6(3)10)7(12)8(13)11-4/h1-2H,(H,11,12,13)",[H]c1c([H])c2c(c(Cl)c1Cl)C(=O)C(=O)N2[H]
493941,[H]c1c([H])c2c(c(Cl)c1Cl)N([H])C(=O)C2=O,214.954083696,0.0,16.0,0.0,13.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.817867426931,5.527282798032698e-07,-34.632907594681,0.0,-4.184959832249999,5.527282799608632e-07,-38.713884764412,1.4889746540833478e-06,-38.76322600720267,1.0733824684986003e-06,-4.236,0.001732050807569,1.9723333333333333,0.0025166114784236,0.2659999999999999,0.0115325625946707,4.679666666666666,0.0005773502691897,-13.050333333333333,0.0140475383371363,12.947333333333331,0.0120554275466832,3.657666666666667,0.0118462370959447,1.28,0.079504716841204,-0.8210000000000001,0.0513906606301184,9.392666666666669,0.0075055534994654,0.0411323,1.342683879402604e-06,0.01424914,5.957348403444048e-07,0.0105829666666666,4.147690120210916e-07,5065.858,0.1836627343801847,888.752,0.0,1481.254,0.0,7435.863999999999,0.1836627343801847,34.491,0.0009999999999976,2.9810000000000003,0.0,4.968,0.0,42.44,0.0010000000000047,29.920666666666666,0.0015275252316512,31.932,0.0,41.995,0.0,103.84733333333334,0.0015275252316576,-0.4094876333333333,9.41293436359187e-06,-0.3420738999999999,1.4268496767311063e-05,0.0674137333333333,4.86449723335712e-06,-0.3757807666666666,1.1792511748304906e-05,6216.600943333334,0.0052062937232767,123.57904766666668,4.701418226137211e-05,-1431.422979326392,4.71399450016505e-06,-1428.345348922283,0.0,-3.077630404108959,4.713994264763657e-06,-3.4889632083031508,0.001265173850463,1.5149058709238694,0.0030226392616642,0.2252648150445755,0.0101659297683789,3.810331035146248,0.0016255360789217,0.0384526708523196,1.3408643720436123e-06,0.0138017286410294,5.114960355579511e-07,0.0101563393591302,3.631241727696176e-07,-88.99665318670071,3.133624641358935e-05,930.0764705224724,0.0141515186802731,-3812.9018565207807,0.0282334421944078,1540.4079172817674,0.01410545404415,-0.3317481161917428,1.3587055460535016e-05,-0.0502008276338084,8.946311540672482e-06,0.2815472885579343,1.557557297372975e-05,7.661295887865376,1.8344220632266668,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][O][=O],"InChI=1S/C8H3Cl2NO2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)",[H]c1c([H])c2c(c(Cl)c1Cl)N([H])C(=O)C2=O
494158,[H]c1c([H])c2c(c(N([H])[H])c1[H])SSSSS2,250.90255416,0.0,17.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.614193845412665,0.0079752895813266,-31.06530056115899,0.0,-3.548893284253676,0.0079752895813292,-34.50052406642234,0.0078631647504358,-34.553958100951,0.0074482459119708,-4.814333333333333,0.143507258817571,-0.1973333333333333,0.0528141395209022,-0.4709999999999999,1.3759146049083133,4.97,0.1405240192991929,-0.6326666666666667,0.3407878127711338,-5.091,0.1781600404131071,4.150666666666667,0.4891475578323309,-0.1613333333333333,1.3395257867369827,-0.7263333333333334,1.1456074080300518,-3.518,0.2258871399615302,0.0258755833333333,0.0016439433660054,0.0166469066666666,0.0012336102427157,0.0121236033333333,0.0011942928230686,6348.918333333334,112.60567111088793,888.752,0.0,1481.254,0.0,8718.925000000001,112.60597616911782,41.01666666666667,0.1615931104141907,2.9810000000000003,0.0,4.968,0.0,48.96566666666666,0.1607555079408937,37.90533333333334,0.9769474567925026,32.10933333333333,0.1033505362024467,42.447,0.0,112.46166666666666,0.8736751875458761,-0.3781265,0.0114192508305054,-0.2931908,0.0050597107901539,0.0849356666666666,0.0164601085580664,-0.3356586666666667,0.0032041809660712,10698.389327333332,3.433578541941184,171.06401033333336,0.0230778420207272,-2276.426769001406,0.0100322597884541,-2273.683120174197,0.0,-2.7436488272079864,0.0100322597885855,-4.0493604973095705,0.1797532362719928,0.037405762502397,0.0616187802412094,-0.4134682252932384,1.048726424018708,4.162036829997111,0.0813803012727524,0.0256095416046406,0.0017486581733307,0.0113012920272346,0.0010284101801102,0.0090352582222882,0.0009408047132193,-122.35917092811992,0.0037962925459949,1282.589136393726,12.817544693693751,-5690.511759529304,25.69930742954363,2253.865820389909,12.888405794039604,-0.2910610528329902,0.006256627645896,-0.0088485822594401,0.0039620237568023,0.28221247057355,0.0102094770066251,7.679396421765098,2.311218399933334,[H][C][=C][Branch1][C][H][C][=C][Branch1][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][#Branch2][H][S][S][S][S][S][Ring1][=N],"InChI=1S/C6H5NS5/c7-4-2-1-3-5-6(4)9-11-12-10-8-5/h1-3H,7H2",[H]c1c([H])c2c(c(N([H])[H])c1[H])SSSSS2
494786,[H]c1c([H])c2c(c([H])c1Br)C(=O)C(=O)N2[H],224.942540468,0.0,16.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.299416667461664,2.475425881527504e-07,-30.109679459929,0.0,-4.189737207532671,2.4754258988790697e-07,-34.18751196702367,5.505727200434685e-06,-34.234728076936335,4.038076375902936e-06,0.611,0.0017320508075688,-5.529333333333334,0.0011547005383795,-0.569,0.01,5.592,0.0009999999999996,-22.00333333333333,0.0035118845842859,9.517666666666669,0.0066583281184803,8.077666666666666,0.0025166114784244,-0.6469999999999999,0.0450333209967908,-0.2093333333333333,0.0098657657246324,13.925333333333334,0.0046188021535175,0.0682028466666666,3.97457335236228e-06,0.0106344,1.5716233645504957e-07,0.0091999256666666,1.942738616837957e-07,4381.720333333334,2.464967613039197,888.752,0.0,1481.254,0.0,6751.726333333332,2.464967613039197,31.048,0.0079372539331932,2.9810000000000003,0.0,4.968,0.0,38.997,0.007937253933194,25.38533333333333,0.0196553639837423,31.859,0.0,42.13,0.0,99.37433333333333,0.0196553639837495,-0.4099646666666667,2.008091963365975e-05,-0.3431694666666667,2.6919571566672807e-05,0.0667951999999999,9.079647570217697e-06,-0.3765670666666666,2.330972615312573e-05,5496.591064666667,0.0071832873625397,117.61236533333332,8.03139672318213e-05,-3085.822330074587,4.1851971120381485e-06,-3082.7277141357204,0.0,-3.0946159388671126,4.185197266480567e-06,1.8963471740880624,0.0012198703478965,-4.718734112602683,0.0014273695193331,-0.4202880322836864,0.0082966791369474,5.1028692019092725,0.0007829113629058,0.0584706267207923,5.4575130703880445e-06,0.0093859441048251,2.895410371512277e-08,0.0080876820684966,9.420891901622505e-08,-116.32775703133105,0.0002989347913699,879.6379920604421,0.0130660409782127,-6025.282594587258,0.025583556808542,2176.1585963037355,0.0128190771052105,-0.3185400958722015,1.480386208616892e-05,-0.0464511943593792,3.310078948017339e-05,0.2720889015128222,4.487147269098822e-05,7.403919934626011,1.817590905279999,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Br][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)",[H]c1c([H])c2c(c([H])c1Br)C(=O)C(=O)N2[H]
494850,[H]c1c([H])c2c(c([H])c1Br)N([H])C(=O)C2([H])[H],210.963275912,0.0,17.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.288653481566,4.98994061388685e-07,-27.129038037425,0.0,-4.159615444141007,4.989940614270782e-07,-31.158814433839662,3.3726032880198445e-06,-31.20412210306867,1.9493194509711497e-06,0.2006666666666667,0.0025166114784235,-1.4323333333333337,0.0011547005383793,-0.538,0.0052915026221291,1.5433333333333332,0.0005773502691897,-28.883,0.0081853527718752,4.376333333333333,0.0481283007526063,16.857666666666667,0.0218250620464951,0.6696666666666666,0.0622682369537899,2.271333333333333,0.0180369990112916,12.025,0.0137477270848668,0.09539421,2.751962935798289e-06,0.0115573266666666,2.324507116209192e-07,0.0103281066666666,2.0404247923692174e-07,3903.314,1.061644479098294,888.752,0.0,1481.254,0.0,6273.320333333333,1.0610731988572852,29.113666666666663,0.003214550253664,2.9810000000000003,0.0,4.968,0.0,37.062666666666665,0.0032145502536649,22.090333333333334,0.0100166528008773,31.328000000000003,0.0,41.93899999999999,0.0,95.358,0.009643650760994,-0.4008165333333333,3.707200201398797e-06,-0.2598503666666666,1.159324515970152e-05,0.1409662,1.4209503861844275e-05,-0.3303334333333332,4.880915214690804e-06,5298.485575666667,0.0106033461860971,115.375667,0.0001071400951972,-3011.9073243279686,4.203903039299475e-06,-3008.756020182873,0.0,-3.151304145095158,4.203902803670819e-06,-1.0745093403074102,0.0017178158059738,-0.6611207725734708,0.0012804605206099,-0.2765347379839458,0.002840102711807,1.291561231741837,0.000850363306175,0.0853218384300507,2.0547755496289376e-06,0.0093511491820585,2.720937057786337e-07,0.0084406557993311,2.254573767889751e-07,-110.7412872835629,0.000121576303875,792.486568300195,0.0069594704673746,-5750.286812949688,0.0138950948762599,2056.643596042892,0.0070646552317448,-0.3056219837718579,9.777640601356552e-06,0.0348328891281016,1.0735272633903009e-05,0.3404548728999596,1.899454904535181e-05,9.264253728429962,3.835887654680001,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Br][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][O][Branch1][C][H][H],"InChI=1S/C8H6BrNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)",[H]c1c([H])c2c(c([H])c1Br)N([H])C(=O)C2([H])[H]
495757,[H]c1c([H])c2c(c([H])c1Cl)-c1nc(C#N)c(C#N)nc1C2=O,265.99953839600005,0.0,22.0,0.0,19.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-49.56398482402934,1.621387731148868e-07,-43.166729850006,0.0,-6.397254974023333,1.6213877355708353e-07,-49.42054590102634,2.11917885328814e-06,-49.479520758196,1.7016670133386748e-05,-7.236000000000001,0.0,-0.1283333333333333,0.0028867513459481,0.1736666666666666,0.0220529665426974,7.238666666666666,0.0005773502691903,-13.770333333333332,0.0102143689640302,-2.631,0.001732050807569,-8.737,0.0211660104885169,0.7553333333333333,0.1344222203853713,-1.909,0.1924863631533413,22.507666666666665,0.0174737898961089,0.0236207266666666,3.2653534775476235e-06,0.0065510686666666,2.407370626501437e-07,0.005128667,5.7236352084985976e-08,7764.143666666667,3.8496392471676986,888.752,0.0,1481.254,0.0,10134.15,3.8500031168813527,50.315666666666665,0.0051316014394447,2.9810000000000003,0.0,4.968,0.0,58.26466666666666,0.0051316014394491,47.525666666666666,0.0400790884793248,33.975,0.0,42.622,0.0,124.12266666666666,0.0400790884793206,-0.4052349333333333,1.3424728426809425e-05,-0.3643052333333333,6.782575715242558e-06,0.0409296666666666,6.929165413929248e-06,-0.3847700666666667,1.0072404545742868e-05,11281.005657,0.0113041377813562,167.85538566666665,9.763366904209997e-05,-1250.5497984439685,1.6738199180644747e-05,-1245.9377674037214,0.0,-4.612031040247,1.6738199211209108e-05,-7.033968566018364,0.0006698021773162,-0.7128359694659361,0.0037980298644449,0.1316330645179537,0.0239077563186215,7.071249304793553,0.0007841064706275,0.0233414441169819,3.3095179459196453e-06,0.0065756791544155,2.2521778141433458e-07,0.0051303707244408,8.167759647671958e-08,-95.3724280695654,0.0003051799929461,1305.6590798779432,0.020165261426702,-4297.178200485854,0.040373459739781,1836.3555161452,0.0205272412886024,-0.3545273564718881,1.896334502187866e-05,-0.087835780387933,1.6625202697148465e-05,0.266691576083955,7.36845598294936e-06,7.257051153450935,1.1137535315333325,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Cl][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][C][#N][N][=C][Ring1][#Branch2][C][Ring1][P][=O],InChI=1S/C13H3ClN4O/c14-6-1-2-7-8(3-6)11-12(13(7)19)18-10(5-16)9(4-15)17-11/h1-3H,[H]c1c([H])c2c(c([H])c1Cl)-c1nc(C#N)c(C#N)nc1C2=O
495800,[H]c1c([H])c2c(c([H])c1Cl)C(=O)C(=O)N2[H],180.993056048,0.0,16.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.77093182236033,5.592356677366815e-07,-30.543865223655995,0.0,-4.227066598704339,5.59235666641265e-07,-34.65874064927533,5.507973904171222e-07,-34.70466518285333,2.581034666889145e-06,-4.040333333333334,0.0011547005383797,4.076666666666667,0.0025166114784232,0.8370000000000001,0.0131148770486041,5.801333333333333,0.0005773502691897,-18.294,0.0036055512754647,3.7883333333333336,0.0028867513459481,9.237333333333334,0.004163331998933,2.778,0.0176918060129542,-0.322,0.0086602540378443,9.056666666666668,0.0037859388972001,0.07071559,8.613361713035577e-07,0.0160275866666666,4.300387579440383e-07,0.0130661733333333,2.650157228036226e-07,4224.839666666667,0.8378450532966207,888.752,0.0,1481.254,0.0,6594.846333333334,0.8383652744079699,30.646666666666665,0.0041633319989324,2.9810000000000003,0.0,4.968,0.0,38.595666666666666,0.0041633319989305,24.112,0.0052915026221269,31.067,0.0,41.477,0.0,96.656,0.0052915026221383,-0.4047170666666666,3.619852667404179e-06,-0.3374677666666666,8.483120495048111e-06,0.0672492666666666,8.001458200432962e-06,-0.3710924,5.126402247190936e-06,4980.033225333334,0.007822270152668,110.98668200000002,8.281907992845721e-05,-971.9735497882184,4.253056291507467e-06,-968.8591921279492,0.0,-3.114357660269055,4.253056354174375e-06,-3.4353890634509248,0.0019217381585629,3.767732459843262,0.0011831118317067,0.7489036097006956,0.0119868696405479,5.153509637465713,0.0004324155725528,0.0630430069214475,2.397539421538782e-06,0.0160149531627524,4.690877578901387e-07,0.0127707795913821,3.913614233961036e-07,-68.52197960453712,4.978748343161598e-05,714.6797767322423,0.0052772815648216,-2748.770989442237,0.010330591425741,1130.6478543489538,0.0050968315731618,-0.3183569377069149,7.655417334771201e-06,-0.0456042850413416,1.1210939733838623e-05,0.2727526526655732,9.22890330951653e-06,7.421981532743978,1.8299466949733327,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)",[H]c1c([H])c2c(c([H])c1Cl)C(=O)C(=O)N2[H]
495809,[H]c1c([H])c2c(c([H])c1Cl)C(=O)N([H])C2([H])[H],167.013791492,0.0,17.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.748427904519,4.659127247372617e-07,-27.563223801152,0.0,-4.185204103367002,4.659127253937649e-07,-31.6181700293,2.935112820740136e-06,-31.662441221185333,4.480735785520231e-06,-1.3259999999999998,0.0017320508075688,-5.234666666666667,0.0028867513459485,-0.9116666666666668,0.0152752523165194,5.476666666666667,0.0005773502691897,3.3766666666666665,0.0015275252316519,7.351666666666667,0.00763762615826,-6.185,0.0088881944173157,1.501,0.0295127091267474,-2.5796666666666668,0.0161658075373095,2.8083333333333336,0.0096090235369329,0.0702145866666666,5.390003092141855e-06,0.02081462,1.5508707231735486e-06,0.0161039533333333,6.664332924851802e-07,3814.477,1.6580714701123616,888.752,0.0,1481.254,0.0,6184.483666666667,1.6585386137600844,28.61066666666667,0.0056862407030773,2.9810000000000003,0.0,4.968,0.0,36.559666666666665,0.0056862407030798,21.331,0.0115325625946692,30.607,0.0,41.238,0.0,93.17666666666666,0.0110604400153463,-0.3984412666666666,1.1624256248639963e-05,-0.2725941333333333,2.20912501533036e-05,0.1258471,3.375277766347785e-05,-0.3355177333333333,5.229085324723945e-06,4800.536406333334,0.0068094471383988,108.876487,0.0001150521620787,-898.0549962230142,2.718752651260814e-06,-894.8874981751029,0.0,-3.167498047911143,2.7187526107251275e-06,-1.124095140696571,0.0017841696066573,-4.736111945925338,0.0033381188766887,-0.8308692042860404,0.0147347590214721,4.938101215828348,0.0009160960689692,0.0613348035422566,4.391566708809185e-06,0.0192563572464276,1.352284851217919e-06,0.0146958965594707,5.43498512382048e-07,-62.931685885729046,0.000141306644231,640.8312886919821,0.0069048776906757,-2500.501570219983,0.0140192929700634,1024.5560738479396,0.0072314747071238,-0.3286836781181115,7.402111663932616e-06,0.0180962402786502,2.6921313402000026e-05,0.3467799183967618,2.037953974883634e-05,9.436367071461646,3.42447577694,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][N][Branch1][C][H][C][Ring1][O][Branch1][C][H][H],"InChI=1S/C8H6ClNO/c9-6-2-1-5-4-10-8(11)7(5)3-6/h1-3H,4H2,(H,10,11)",[H]c1c([H])c2c(c([H])c1Cl)C(=O)N([H])C2([H])[H]
495810,[H]c1c([H])c2c(c([H])c1Cl)C(=O)N([H])C2=O,180.993056048,0.0,16.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.79820478366733,1.2399716747972293e-07,-30.543865223655995,0.0,-4.254339560011338,1.2399716083475237e-07,-34.685528825420995,5.563598516081255e-06,-34.73123647802533,4.840853963637691e-06,1.8173333333333328,0.0025166114784237,0.556,0.0017320508075689,-0.093,0.0017320508075688,1.9023333333333328,0.0015275252316519,4.311333333333334,0.0025166114784232,2.687,0.006557438524302,-10.748333333333331,0.0066583281184798,-0.1043333333333332,0.0102143689640296,1.0036666666666667,0.0366105631387081,6.4366666666666665,0.005686240703077,0.0562095966666666,8.872543791570788e-06,0.01790561,1.1063905277969832e-06,0.0135797733333333,1.1115004873296824e-06,4129.108,1.943521803325007,888.752,0.0,1481.254,0.0,6499.114333333334,1.9437485262581335,30.04533333333333,0.0030550504633015,2.9810000000000003,0.0,4.968,0.0,37.99433333333334,0.0030550504633023,23.575666666666667,0.0205507501890643,31.147,0.0,41.477,0.0,96.19966666666666,0.0205507501890656,-0.4278895666666666,1.2764142483270135e-05,-0.3269804,2.8824989158765886e-05,0.1009091999999999,1.646116642282618e-05,-0.3774349999999999,2.071810802177748e-05,4978.676747333334,0.0070382036297186,110.913556,9.354677974565424e-05,-972.0053420113136,8.63069763007301e-06,-968.8591921279492,0.0,-3.1461498833643877,8.630697720123289e-06,1.506027319007875,0.0015174922161036,0.6339217543972245,0.0012383304209878,-0.0878439951506146,0.0022313789597232,1.636366816349198,0.0013207929018763,0.0551115008750862,8.77400200115382e-06,0.0176764214942649,1.0917808034964837e-06,0.0133837384168375,1.1071176573166598e-06,-68.53757527805759,0.0003970447014276,717.9871411461296,0.0302219822274076,-2755.353753490661,0.0600671397183503,1133.907082566697,0.0302481990693196,-0.3495676432780547,1.4075707159313664e-05,-0.0315297461074285,3.198084024755684e-05,0.3180378971706261,1.822132182455971e-05,8.654256435068774,2.74588060488,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][N][Branch1][C][H][C][Ring1][O][=O],"InChI=1S/C8H4ClNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,(H,10,11,12)",[H]c1c([H])c2c(c([H])c1Cl)C(=O)N([H])C2=O
495811,[H]c1c([H])c2c(c([H])c1Cl)C(=O)N([H])S2(=O)=O,216.960041668,0.0,17.0,0.0,13.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-39.94437518088733,4.952348532837499e-07,-35.664632673069,0.0,-4.279742507818331,4.952348436581731e-07,-39.83045811290034,5.220384980476814e-07,-39.88025899094,2.334947913244271e-06,-2.8313333333333333,0.0025166114784235,-0.4246666666666667,0.0225018517756502,0.8140000000000001,0.0272213151776324,2.9766666666666666,0.002081665999466,3.177,0.0648613906727261,8.728666666666667,0.0656835849610336,-3.7236666666666665,0.1048061703018162,-6.958666666666666,0.1159540138733166,2.2423333333333333,0.0231156512634476,0.5466666666666667,0.0511891915674914,0.0437369999999999,3.61502420457074e-06,0.0134996766666666,1.1417676354377331e-06,0.01095785,6.713419397004557e-07,5235.969,0.4596313740379361,888.752,0.0,1481.254,0.0,7605.975333333333,0.4590613611859262,36.086333333333336,0.0011547005383796,2.9810000000000003,0.0,4.968,0.0,44.03533333333333,0.0011547005383796,30.907666666666668,0.0049328828623161,31.89,0.0,42.017,0.0,104.81466666666664,0.0049328828623168,-0.4362571999999999,1.7129214809835387e-05,-0.3145549333333333,3.8109491381207542e-06,0.1217022666666666,1.6265402956351017e-05,-0.3754060666666666,9.421429474031994e-06,6648.355135000001,0.0211484479096036,127.86242666666668,9.672814136877316e-05,-1407.0358490663318,1.7202142787294546e-06,-1404.0097006257954,0.0,-3.026148440536645,1.7202143203744105e-06,-2.4908314180360844,0.0022948249874368,-0.3933728886643918,0.019680703073825,0.7332139273046715,0.0227412667217548,2.626250332876592,0.0016167293346988,0.0436878922073603,3.667553362293004e-06,0.0135904887180383,1.075590707798401e-06,0.0110143191148942,6.231536579853779e-07,-89.7311956140403,3.01222601561942e-05,1001.6884858499324,0.0122247214661859,-3921.4627610957054,0.0243438525510881,1602.479009919829,0.0121058244459932,-0.3608399604954675,1.147973757819221e-05,-0.023538312279754,1.253360749980086e-05,0.3373016482157135,2.3997194682813664e-05,9.17845007025707,3.3116890591733323,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][N][Branch1][C][H][S][Ring1][O][=Branch1][C][=O][=O],"InChI=1S/C7H4ClNO3S/c8-4-1-2-6-5(3-4)7(10)9-13(6,11)12/h1-3H,(H,9,10)",[H]c1c([H])c2c(c([H])c1Cl)C(=O)N([H])S2(=O)=O
495832,[H]c1c([H])c2c(c([H])c1Cl)C([H])([H])C(=O)N2[H],167.013791492,0.0,17.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.759604138750003,3.8842413047957606e-07,-27.56322380115198,0.0,-4.196380337598009,3.884241317315164e-07,-31.629461854425333,9.921880563914602e-07,-31.67344815899467,3.449033729007611e-06,1.5336666666666667,0.0011547005383792,1.1740000000000002,0.0,-0.0686666666666666,0.006806859285554,1.9336666666666664,0.0015275252316519,-21.371333333333336,0.0030550504633041,4.595666666666666,0.0030550504633043,14.967,0.0017320508075688,-0.0303333333333333,0.0238607068908977,-0.4646666666666667,0.0100166528008777,6.404333333333334,0.0015275252316522,0.1069184999999999,4.222558466137715e-06,0.0169196699999999,1.1841874851571249e-06,0.01464754,9.524704719825136e-07,3750.927333333333,0.4243870089118445,888.752,0.0,1481.254,0.0,6120.933666666667,0.4239768075421066,28.713,0.0036055512754656,2.9810000000000003,0.0,4.968,0.0,36.662,0.0036055512754605,20.849666666666668,0.0089628864398323,30.489,0.0,41.238,0.0,92.57666666666668,0.0089628864398302,-0.3910382999999999,1.750085712185251e-05,-0.2530455333333333,2.378115500418469e-05,0.1379926999999999,9.198369420664165e-06,-0.3220419333333333,2.038733266839862e-05,4791.205738,0.0294729558575132,108.74648866666666,0.0003536005279012,-898.0582305698417,3.4570198599153333e-06,-894.8874981751027,0.0,-3.170732394738934,3.457019760303028e-06,1.2019280474523544,0.001818266203437,1.1141060607677469,0.0001837031198936,-0.0627996992841391,0.0055853104402446,1.6400696308989529,0.0016329174339545,0.1061799398367742,4.838118895721959e-06,0.0164286406312491,1.2716578712320845e-06,0.0142648438339008,1.0121972889540197e-06,-62.93717675394234,0.0001659457309539,636.1403264464758,0.0186780483290419,-2490.9089320513967,0.037514715062407,1019.6565910647,0.0190055059335695,-0.2980047657633224,3.07254514175643e-05,0.0362818991850937,2.2676807985779345e-05,0.3342866649484162,9.004501776855877e-06,9.096408154577334,3.7549745567799993,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Cl][C][Branch1][C][H][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][N][H],"InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)",[H]c1c([H])c2c(c([H])c1Cl)C([H])([H])C(=O)N2[H]
495996,[H]c1c([H])c2c(c([H])c1Cl)N([H])C(=O)C2([H])[H],167.013791492,0.0,17.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.75978870665333,5.339421341249049e-07,-27.563223801151995,0.0,-4.196564905501337,5.339421345221441e-07,-31.629640385957,1.896277180798311e-06,-31.673630302792,9.99370317040994e-07,1.350666666666667,0.0011547005383792,-1.0233333333333334,0.0011547005383792,-0.1016666666666666,0.004618802153517,1.6980000000000002,0.0010000000000001,-20.19533333333333,0.0037859388972005,5.411666666666666,0.0058594652770823,13.845,0.0026457513110658,1.338,0.0317962261911692,0.126,0.0182482875908946,6.350666666666666,0.003055050463304,0.100628,1.13578166916171e-06,0.01725243,2.357965224512133e-07,0.0147676699999999,1.969771560363375e-07,3747.257666666667,0.6911398797156748,888.752,0.0,1481.254,0.0,6117.264,0.6911649586029099,28.703,0.0026457513110634,2.9810000000000003,0.0,4.968,0.0,36.652,0.0026457513110671,20.824,0.0059999999999993,30.522,0.0,41.238,0.0,92.585,0.0060000000000002,-0.3960055999999999,5.692978130977234e-06,-0.2533980666666666,6.73968347424746e-06,0.1426075333333333,3.3306655991904765e-06,-0.3247018333333333,6.011932578908308e-06,4792.923201666667,0.0085615269861318,108.768121,9.643650761033108e-05,-898.0586945758306,3.6133804755161865e-06,-894.8874981751028,0.0,-3.171196400727657,3.613380550697135e-06,1.0938482454314291,0.0025407463074033,-0.8309104789863445,0.0004585818978069,-0.0821276277672788,0.0022109155292123,1.3761053202063234,0.0021233074511176,0.0924763556754845,1.2702409472070088e-06,0.016642436737967,4.11866922208981e-07,0.014141073649355,3.0774098646547256e-07,-62.93671866682447,5.41913030153474e-05,636.5994698551507,0.0037179177791834,-2491.7793575368564,0.007308947240802,1020.0669466731948,0.003635519429345,-0.3046581083361082,1.064726371968899e-05,0.0375399460815102,5.758698259871399e-06,0.3421980544176186,1.1566554798530048e-05,9.311688137979589,3.8805506325466657,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Cl][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][O][Branch1][C][H][H],"InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)",[H]c1c([H])c2c(c([H])c1Cl)N([H])C(=O)C2([H])[H]
495997,[H]c1c([H])c2c(c([H])c1Cl)N([H])C(=O)C2=O,180.993056048,0.0,16.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.77260238628,1.4751929770827937e-07,-30.543865223655995,0.0,-4.228737162624004,1.4751929708227078e-07,-34.660361814858,1.7700660851230865e-06,-34.70626531353734,1.845994002982519e-06,4.377666666666666,0.0011547005383791,-2.703333333333333,0.0011547005383794,-0.177,0.0065574385243019,5.148666666666666,0.0005773502691898,-18.63933333333333,0.002886751345948,10.666666666666666,0.0025166114784233,9.335666666666668,0.0075718777944002,-0.067,0.0581291665173344,0.7746666666666666,0.0251462389500563,9.303,0.0087177978870815,0.0762248,5.522780097017127e-06,0.0154162066666666,5.396603870333929e-07,0.0128228433333333,2.193931022924153e-07,4213.611666666667,0.5143737292409432,888.752,0.0,1481.254,0.0,6583.618666666666,0.5143737292416328,30.59166666666667,0.0020816659994683,2.9810000000000003,0.0,4.968,0.0,38.54066666666667,0.0020816659994638,24.084666666666664,0.0045092497528227,31.05,0.0,41.477,0.0,96.612,0.0039999999999995,-0.4028993333333333,1.2171414598641718e-05,-0.3348398666666667,1.431828667590246e-05,0.0680594666666666,2.589079630550529e-06,-0.3688696333333333,1.3245502381326377e-05,4982.573357333334,0.0167993077633785,111.015287,0.000193295111157,-971.975233003732,2.183208407664853e-06,-968.8591921279492,0.0,-3.116040875782725,2.1832086120109496e-06,3.666999188281128,0.0004023255055451,-2.341143734861037,0.001544988693749,-0.1624905722523045,0.0057693013372096,4.35364948921879,0.0005929062926956,0.0759738015357946,6.058833870435913e-06,0.0154541666877653,5.726098374619782e-07,0.0128419437512598,2.3331225227435043e-07,-68.52287951316039,4.5719934986232765e-05,714.2341767101669,0.0001095408436177,-2747.7791194146853,0.0002726554941173,1130.1007965058827,0.0002003406973026,-0.3276558175396363,8.157210069424683e-06,-0.0439266809357439,1.5615224720833808e-05,0.2837291366038922,1.4864974943259317e-05,7.720667027783154,1.8519933712533332,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][Cl][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][O][=O],"InChI=1S/C8H4ClNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)",[H]c1c([H])c2c(c([H])c1Cl)N([H])C(=O)C2=O
496354,[H]c1c([H])c2c(c([H])c1F)C(=O)C(=O)N2[H],165.022606588,0.0,16.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.94820035775933,3.699452262544284e-07,-30.680680052932995,0.0,-4.267520304826338,3.699452230880709e-07,-34.835011767967,8.012597729975896e-07,-34.87960009215334,1.1266796025516686e-06,-2.9600000000000004,0.0017320508075689,4.899333333333334,0.0011547005383797,-0.0533333333333333,0.0177857620959388,5.7253333333333325,0.0005773502691897,-19.573666666666668,0.0058594652770817,5.261333333333334,0.0045092497528229,8.532666666666666,0.0011547005383788,1.1333333333333335,0.0570116947067295,-0.1436666666666666,0.009609023536933,11.041000000000002,0.0051961524227068,0.0744182366666666,1.4718808828595042e-06,0.0218234733333333,6.65832811833998e-08,0.0168748633333333,5.8594652771758073e-08,3969.117,0.3447796397701144,888.752,0.0,1481.254,0.0,6339.123,0.3447796397693913,29.766666666666666,0.0011547005383806,2.9810000000000003,0.0,4.968,0.0,37.71566666666667,0.0011547005383755,22.194333333333333,0.0025166114784233,30.456,0.0,41.194,0.0,93.844,0.0029999999999965,-0.4064009666666666,8.617617613515174e-06,-0.3391624,1.071400952031577e-05,0.0672385666666666,2.2501851775641485e-06,-0.3727816999999999,9.628603221581576e-06,4036.198356333333,0.0055041607291703,99.15705833333334,8.099588466980801e-05,-611.6531778042375,2.478856200864589e-06,-608.4850139049528,0.0,-3.1681638992848016,2.4788561794857307e-06,-3.0544729058927973,0.0015175305665658,4.200138640779308,0.0013440757421809,-0.0236804130779867,0.0154645303387921,5.193427793477553,0.0001920568082839,0.0691059084541327,2.701702231797483e-07,0.0216419113532754,2.875077184829011e-07,0.0164806717496221,1.5458373715088174e-07,-55.2648789483077,9.547422209710874e-05,646.1497762013472,0.0034691136541903,-2115.8575693811704,0.0067916891796009,913.3274236549008,0.0034158113584471,-0.319726148920178,5.333922834253717e-06,-0.0449585910193612,2.0358731128927204e-05,0.2747675579008168,2.552017532730341e-05,7.476809925062287,1.8296555329933333,[H][C][=C][Branch1][C][H][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][Branch2][F][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C8H4FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)",[H]c1c([H])c2c(c([H])c1F)C(=O)C(=O)N2[H]
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499717,[H]c1c([H])n([H])c2c1c(=O)n([H])c(=O)n2[H],151.0381764,0.0,16.0,0.0,11.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-32.355771984992,2.495691210026457e-07,-28.079878432459,0.0,-4.275893552533004,2.495691182165059e-07,-32.234497449695,3.229868546918784e-06,-32.277133527984,4.001734485690556e-06,4.707,0.0,-4.923,0.0069999999999999,-0.8423333333333334,0.0228546129552292,6.863666666666667,0.0020816659994665,-3.2313333333333336,0.0080208062770104,-9.277333333333331,0.0073711147958316,-1.8646666666666667,0.0110151410945722,-0.5343333333333334,0.0428291178210961,-0.2073333333333333,0.0300388637157488,5.095666666666666,0.0064291005073285,0.0638616666666666,4.195263201913783e-06,0.03709841,1.5638733964108377e-06,0.0234663866666666,1.13614846447668e-06,3488.6083333333336,1.449711120649115,888.752,0.0,1481.254,0.0,5858.614666666667,1.449140894921206,27.452,0.0049999999999998,2.9810000000000003,0.0,4.968,0.0,35.401,0.0049999999999972,19.052333333333333,0.0125033328890077,29.753,0.0,40.93,0.0,89.73533333333334,0.0125033328890059,-0.3892007333333333,6.061627944134042e-06,-0.2488076333333332,2.077891559566449e-05,0.1403931,2.237230430688684e-05,-0.3190041666666667,1.03991986870835e-05,3692.246363333333,0.0052194795079513,94.28745766666668,0.0001535784272962,-545.8275447615266,4.759300621437055e-06,-542.821669630224,0.0,-3.0058751313025973,4.759300608147439e-06,4.214101145696407,0.0002490049621095,-4.595835110351197,0.0061665869513072,-0.7757149636810303,0.0196655874419517,6.283499260834049,0.0020449052062587,0.0629658318403699,5.436635200867627e-06,0.0354454365606798,1.8727770216617196e-06,0.0226788396142007,1.4504168524615928e-06,-50.29211705643499,0.0002161551619786,594.800782266023,0.0139556578298556,-1921.641423391176,0.0276538561704373,831.3128823297801,0.0138954993566553,-0.2928379701226931,1.0185138476605437e-05,0.0588982565268109,1.9868852284784665e-05,0.3517362266495041,2.7330539837416364e-05,9.571235157850316,3.820292801340001,[H][C][=C][Branch1][C][H][N][Branch1][C][H][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][=Branch2][H],"InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)",[H]c1c([H])n([H])c2c1c(=O)n([H])c(=O)n2[H]
499719,[H]c1c([H])n([H])c2nc(N([H])[H])n([H])c(=S)c12,166.03131719200002,0.0,17.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-30.88064222851933,1.2849463596441646e-06,-26.690428327324,0.0,-4.190213901195337,1.2849463586259133e-06,-30.749484150340333,1.1606236757858597e-05,-30.79388476892933,3.102918976782855e-05,2.522333333333333,0.0544456915956933,-6.309,0.1883427726248074,-1.0896666666666668,0.7783972850243849,6.9126666666666665,0.0068068592855534,22.575,0.0632376470150506,3.251666666666667,0.9621488103891898,-19.465,0.3149110985659282,2.103666666666667,3.0415328920354177,-3.896,0.8631842213571793,-3.11,0.2836882091310809,0.0395666466666666,5.348030790237736e-06,0.0366704366666666,4.1150010125537786e-06,0.0190367599999999,7.922120928246722e-07,3971.048666666667,7.03795682945914,888.752,0.0,1481.254,0.0,6341.054666666667,7.037956829458509,30.375,0.0266645832519477,2.9810000000000003,0.0,4.968,0.0,38.32433333333333,0.0270616579930632,21.787666666666667,0.0431547602627233,30.448,0.0,41.214,0.0,93.44866666666668,0.0431547602627262,-0.3316680666666666,5.338823216155131e-05,-0.2566879333333333,5.586916263319998e-05,0.0749801666666666,1.2897415761828172e-05,-0.2941779999999999,5.425946921965408e-05,5042.608809,0.0168565745926951,113.54211066666666,0.0002823231009457,-848.8786890379328,1.1834250726345734e-05,-845.8651486791124,0.0,-3.0135403588204404,1.1834250766926454e-05,2.37165946801408,0.0447889065171643,-5.282307316136328,0.1692885848583858,-0.8932745035123054,0.6983937992830888,5.888213766186612,0.0066607021533072,0.0379093726490072,1.6345163838247026e-06,0.0350889423369006,5.205834419323701e-07,0.0182281500311772,8.525969351443309e-07,-61.98961683447138,0.0002635534934546,667.7254042894174,0.0130757949465268,-2486.1991746379977,0.0274379197342917,1031.593294631268,0.0147226384097672,-0.2586948578782528,0.0001122313252418,0.036483818559497,4.466073829913316e-05,0.29517867643775,7.334898412085454e-05,8.03222503601819,2.040315307233333,[H][C][=C][Branch1][C][H][N][Branch1][C][H][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Branch1][C][H][C][=Branch1][C][=S][C][Ring1][S][=Ring1][O],"InChI=1S/C6H6N4S/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)",[H]c1c([H])n([H])c2nc(N([H])[H])n([H])c(=S)c12
499720,[H]c1c([H])n([H])c2nc(N([H])[H])nc(Cl)c12,168.02027384,0.0,16.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.676242110555336,1.5515705581802762e-06,-27.633013827947,0.0,-4.04322828260834,1.5515705610356897e-06,-31.557067907880665,2.0649000153679568e-05,-31.60122447988,6.651024794126799e-05,-0.1616666666666666,0.0779829041093837,-3.742333333333333,0.0836440872586541,0.8293333333333334,0.4714173663892044,3.856666666666667,0.0011547005383793,11.157333333333334,0.9520505938936934,1.0506666666666666,0.3003403624778615,-7.2686666666666655,0.1218578406723732,-2.336,2.296366913191357,0.7436666666666666,0.6540254837032984,-3.8883333333333336,0.8308124537663922,0.03917822,2.644598268166857e-06,0.0365380366666666,3.3272260718720017e-06,0.0189088099999999,5.373081052560496e-07,3873.940666666667,13.707746581160691,888.752,0.0,1481.254,0.0,6243.947,13.708316125622275,29.294,0.0355527776692631,2.9810000000000003,0.0,4.968,0.0,37.243,0.0355527776692634,21.21133333333333,0.0962306257556997,30.468000000000004,0.0,41.256,0.0,92.93533333333332,0.0962306257557013,-0.3724733333333334,8.0477595225852e-05,-0.2574644333333333,0.0001045873000575,0.1150089333333333,2.862102956454792e-05,-0.3149688999999999,9.216707655123718e-05,4613.218260333334,0.0249645283614572,106.63081133333333,0.0003931225423778,-910.2589459293304,1.0988122438982522e-05,-907.3793769231428,0.0,-2.879569006187429,1.0988122458443571e-05,-0.6374491698959234,0.0734932465522538,-3.0565731886699936,0.0768720356913581,0.7975263656692203,0.4401846782868099,3.2437222947088906,0.0039672564237483,0.0384460817685913,4.7921090440314665e-05,0.0318580093960896,2.4882441113799394e-05,0.0175272243547897,1.867557817137976e-05,-63.67947782041377,7.907195182815491e-05,664.2065803411709,0.0082057908945618,-2563.874934737018,0.0122118684955584,1053.0965830381117,0.0040949636822218,-0.2775600384728564,0.0001639518890422,0.0346555170016515,9.42625101953183e-05,0.312215555474508,7.30920107443154e-05,8.495822366239027,3.1295540885066657,[H][C][=C][Branch1][C][H][N][Branch1][C][H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Branch1][C][Cl][=C][Ring1][#C][Ring1][#Branch2],"InChI=1S/C6H5ClN4/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H3,8,9,10,11)",[H]c1c([H])n([H])c2nc(N([H])[H])nc(Cl)c12
499746,[H]c1c([H])n([H])c2nc([H])n([H])c(=O)c12,135.04326178,0.0,15.0,0.0,10.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-28.261684723326336,3.418311914174528e-07,-24.312271482083,0.0,-3.9494132412433354,3.4183118994943617e-07,-28.145861480728,5.725615808022133e-06,-28.185681390085,1.6191216895501004e-06,0.7973333333333333,0.0011547005383792,-3.817,0.0,-0.2709999999999999,0.0190525588832576,3.909,0.0,15.032000000000002,0.0055677643628304,1.697,0.0045825756949558,-14.244,0.0069282032302756,1.0663333333333334,0.0300887575903914,-1.0253333333333334,0.0590028247911346,-0.7883333333333334,0.0119303534454487,0.08091343,1.1940201003336946e-05,0.0503675533333333,1.1428619047503172e-06,0.0310434533333333,1.5725881003400753e-06,2724.536333333333,1.0530832509033452,888.752,0.0,1481.254,0.0,5094.542666666667,1.0535285156713794,22.973,0.0026457513110659,2.9810000000000003,0.0,4.968,0.0,30.922,0.0026457513110626,14.275333333333334,0.0095043849529237,28.936,0.0,40.597,0.0,83.80799999999999,0.0090000000000127,-0.3813263333333334,8.962886440294102e-07,-0.2554830999999999,3.391209223860443e-05,0.1258432333333333,3.477676427347655e-05,-0.3184046999999999,1.649727250185813e-05,3272.6972383333336,0.009916567164757,89.69141666666667,0.000264806218456,-470.65526559558816,4.1256866556060586e-06,-467.8449901787191,0.0,-2.810275416869009,4.1256866985984686e-06,0.524994847252998,0.0007830411560842,-3.4004095773120784,0.0009196545802641,-0.2517218455447992,0.0166162887250317,3.449920811485092,0.0005546671371383,0.0807499362155945,1.047883050694366e-05,0.0496242714202327,1.75942532489126e-06,0.0307358343712443,8.51566986161321e-07,-44.19925701467702,0.0002241572431282,500.45483502196913,0.0120715216253067,-1630.5098509752197,0.0234790212942734,703.605735656015,0.0116377386189924,-0.2871735490639566,6.090628278841298e-06,0.0443451120049227,2.819152148530228e-05,0.3315186610688794,2.563568213223794e-05,9.021086893809706,3.424370559526667,[H][C][=C][Branch1][C][H][N][Branch1][C][H][C][N][=C][Branch1][C][H][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][=Branch2],"InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)",[H]c1c([H])n([H])c2nc([H])n([H])c(=O)c12
500024,[H]c1c([N+](=O)[O-])c([H])c2c([H])nn([H])c2c1[H],163.0381764,0.0,17.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.33611815170334,3.5137701686810225e-06,-29.873174803824,0.0,-4.462943347879335,3.5137701730160752e-06,-34.209449466382004,2.4549451061596995e-06,-34.253690099688335,1.3913492447180377e-06,-5.228000000000001,0.0459020696701137,2.717,0.0746391318277485,-0.2023333333333332,0.1829681210848855,5.898,0.0010000000000003,-20.173,0.0913400240858292,-2.506,0.4651580376603204,10.971333333333334,0.0750355471315646,-1.1203333333333332,0.2374749109555225,0.0246666666666667,0.2034928336166493,9.202,0.0173493515728981,0.0924687133333333,9.338807918180448e-07,0.02030219,5.350700888667397e-07,0.01664777,8.805112151489754e-07,3782.783333333333,1.315835982686695,888.752,0.0,1481.254,0.0,6152.79,1.315609744567663,28.636333333333337,0.0028867513459475,2.9810000000000003,0.0,4.968,0.0,36.58533333333333,0.0028867513459501,21.629,0.0052915026221296,30.325,0.0,41.158,0.0,93.112,0.0052915026221396,-0.4195763999999999,1.4551632210872424e-05,-0.318437,9.214662229337602e-06,0.1011393999999999,2.2560141843586096e-05,-0.3690066999999999,4.59238500128851e-06,4423.844839,0.0085753252999706,103.94077066666668,6.277207447028764e-05,-583.7249911944759,8.652143358515864e-06,-580.6197691341857,0.0,-3.1052220602902025,8.652143350580116e-06,-4.021852142427718,0.0399125573735341,2.365854490532927,0.0564814376031736,-0.1559677440819147,0.1596144642768495,4.67087367104628,0.0008721267258375,0.0914064426002764,1.7646303940487789e-06,0.0198384564799745,5.757559699274253e-07,0.016301205289051,8.06128415651464e-07,-53.93628545166041,8.400421718292833e-05,655.7551775364971,0.0009991511362493,-2092.9534587475914,0.0022243595264036,907.417789799052,0.0011603858922379,-0.3303785348535804,1.6294555914577606e-05,-0.0207768353428122,2.5018948033003653e-05,0.309601699510768,3.884019918447318e-05,8.424695686067315,2.75214466916,[H][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][H][=C][C][Branch1][C][H][=N][N][Branch1][C][H][C][Ring1][#Branch1][=C][Ring1][#C][H],"InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)",[H]c1c([N+](=O)[O-])c([H])c2c([H])nn([H])c2c1[H]
500026,[H]c1c([N+](=O)[O-])c([H])c2c(c([H])nn2[H])c1[H],163.0381764,0.0,17.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.335149783818004,1.739902567084532e-06,-29.873174803824,0.0,-4.461974979994003,1.7399025692221826e-06,-34.208517331283666,5.920868004489389e-06,-34.252776117261995,2.2926922506205687e-06,4.203666666666667,0.0087368949480543,1.274,0.0365102725270572,-0.459,0.0305122926047847,4.417000000000001,0.0026457513110648,-19.007,0.3105269714533665,-12.205333333333334,0.3956543103939767,9.106333333333334,0.1943716371627646,1.882,0.1268227108999014,2.405333333333333,0.2971217483344719,9.900666666666666,0.297379107089474,0.0911741866666666,8.682202101617382e-06,0.0204965566666666,1.4207157820374142e-06,0.01673487,9.153687781425824e-07,3795.1716666666666,2.213282027517729,888.752,0.0,1481.254,0.0,6165.1776666666665,2.2132820275175367,28.667333333333332,0.0020816659994677,2.9810000000000003,0.0,4.968,0.0,36.61633333333333,0.0020816659994671,21.668,0.007937253933194,30.32466666666667,0.0005773502691885,41.158,0.0,93.15066666666668,0.0073711147958363,-0.4171204999999999,1.6814279645603483e-05,-0.3248498666666666,7.540426601548146e-05,0.0922707333333333,5.859251943152141e-05,-0.3709851999999999,4.612894969538577e-05,4425.024264000001,0.0405865497548177,103.959372,0.0005503735095432,-583.7235711052247,3.7689859460255273e-06,-580.6197691341857,0.0,-3.103801971038896,3.768985976744586e-06,3.1275485185957166,0.0044837530110731,0.9052446255117004,0.0264320672827279,-0.3567275678453288,0.0286545672664623,3.275562031506056,0.0017600722697147,0.0894245932094014,8.42603190511905e-06,0.0200078778875739,1.258352613972221e-06,0.0163501089654522,8.142617255702496e-07,-53.934586475215575,0.0004248087166207,656.151773570892,0.0255545383351589,-2093.6856892439537,0.0503297699331594,907.7531426037328,0.0252025420356644,-0.3282602721142051,7.442335140786218e-06,-0.0315270243243704,5.5777501936883934e-05,0.2967332477898346,5.0229353103862064e-05,8.074527098908305,2.5108158330266668,[H][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][H][=C][C][Branch1][#Branch2][C][Branch1][C][H][=N][N][Ring1][=Branch1][H][=C][Ring1][#C][H],"InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)",[H]c1c([N+](=O)[O-])c([H])c2c(c([H])nn2[H])c1[H]
500050,[H]c1c([N+](=O)[O-])c([H])c2nc([H])n([H])c2c1[H],163.0381764,0.0,17.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.35957112117334,4.420173025235881e-06,-29.873174803824,0.0,-4.486396317349338,4.420173022996995e-06,-34.23282045076633,2.776779070913075e-06,-34.276952161234334,1.4507737215423832e-05,-7.425666666666667,0.0543721742560776,4.019,0.1466560602225494,-2.066333333333333,0.4231930213665311,8.701333333333332,0.0005773502691893,-7.686333333333333,0.0567215420570829,-2.9106666666666663,0.4710651051960157,2.241,1.0432875921815614,2.010666666666667,0.6866333325242325,2.8883333333333336,0.6768938863170011,5.445333333333333,1.0022346697921267,0.09150691,1.835660371637688e-05,0.0207121233333333,1.3613718571082884e-06,0.0168903333333333,4.5368858629289953e-07,3763.453,8.120549180935825,888.752,0.0,1481.254,0.0,6133.459,8.120549180936209,28.538666666666668,0.0037859388972015,2.9810000000000003,0.0,4.968,0.0,36.48766666666666,0.0037859388971962,21.423666666666666,0.0267644042215277,30.30133333333333,0.0005773502691893,41.158,0.0,92.883,0.0262106848441648,-0.4093328666666666,1.2050034578125336e-05,-0.3145864,6.898093939632097e-05,0.0947464666666666,5.730308310495082e-05,-0.3619596333333333,4.041488999528036e-05,4410.515852333334,0.0403532106569204,103.61644866666666,0.0006487328674659,-583.7496853593144,3.946319351891099e-06,-580.6197691341857,0.0,-3.12991622512872,3.946319340490967e-06,-6.503413258783123,0.0492062991629737,3.6672834375765295,0.1382902450031462,-1.891801891963792,0.3899210012488082,7.709603606706184,0.0012316108391414,0.0882256210011685,1.4052442395483111e-05,0.0198807184885173,1.4292712299313705e-06,0.0162256102206189,4.108097097944717e-07,-53.95345280194157,0.000424649511972,657.4494461680791,0.030905541564264,-2096.631669562008,0.060811113872489,909.3941722626672,0.0303320161003113,-0.3326317748484729,1.3390812775553927e-05,-0.014737770871976,2.7784408115257115e-05,0.3178940039764967,3.853076148411927e-05,8.650340899806045,2.578184003053333,[H][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][H][=C][N][=C][Branch1][C][H][N][Branch1][C][H][C][Ring1][#Branch1][=C][Ring1][#C][H],"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",[H]c1c([N+](=O)[O-])c([H])c2nc([H])n([H])c2c1[H]
500054,[H]c1c([N+](=O)[O-])c([H])c2nsnc2c1[H],180.994597336,0.0,15.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.420669932109,7.272362388646023e-07,-30.439369774989,0.0,-3.9813001571200033,7.27236241139598e-07,-34.320812146126336,1.9592854688747053e-06,-34.36571256910967,5.014866437003145e-06,5.072,0.001732050807569,1.253,0.01,0.1636666666666666,0.0253245598842967,5.227666666666667,0.0011547005383792,-8.333666666666666,0.0249466096560907,-6.69,0.0226053091109147,-0.555,0.0476550102297754,-0.743,0.1351258672497608,-0.9716666666666668,0.1841122845801804,8.888333333333334,0.0360185137579736,0.0875965633333333,5.13721065689469e-06,0.0163539866666666,1.1082117727811342e-06,0.0137812,6.941901756712451e-07,3841.513333333334,5.023860003357252,888.752,0.0,1481.254,0.0,6211.519333333333,5.02386000335717,28.06,0.000999999999999,2.9810000000000003,0.0,4.968,0.0,36.009,0.0009999999999976,22.24866666666667,0.014742229591664,30.781666666666663,0.0005773502691903,41.471,0.0,94.50066666666667,0.0149777612924401,-0.4348444333333333,7.769384360075534e-06,-0.34317,8.524670081590121e-06,0.0916744666666666,1.0184465294424917e-05,-0.3890072333333333,6.293912402734257e-06,4852.482604666667,0.0598486449999897,109.06112766666666,0.0012552359671926,-942.4936598155182,4.639503799446494e-06,-939.7886126818686,0.0,-2.705047133649676,4.639503947022248e-06,3.153700781917925,0.0017991740084706,1.1573853943144137,0.0068295423825139,0.1339645563050902,0.0229983583733652,3.362097759125774,0.0009508251292169,0.0825455209330231,4.108026044432787e-06,0.0160018520217175,9.971485250246295e-07,0.0134036132189683,5.905998173736883e-07,-68.52025739198037,0.0002300523536859,745.0365874249114,0.0156984026834575,-2767.707975458677,0.0304689094019116,1148.705008357102,0.0149902976585945,-0.3493008552561196,6.985528824156063e-06,-0.0611180974594636,1.51560271534677e-05,0.2881827577966558,9.626381817737108e-06,7.841856295507922,2.4945905822533336,[H][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][H][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=N][H],InChI=1S/C6H3N3O2S/c10-9(11)4-1-2-5-6(3-4)8-12-7-5/h1-3H,[H]c1c([N+](=O)[O-])c([H])c2nsnc2c1[H]
500055,[H]c1c([N+](=O)[O-])c([H])c2nsnc2c1[N+](=O)[O-],225.979675544,0.0,17.0,0.0,15.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-44.86652993081134,1.5701017494419715e-05,-40.186925073084005,0.0,-4.679604857727334,1.5701017498133043e-05,-44.76193181725933,2.7171213574424044e-05,-44.81365308243567,8.989945203198522e-05,0.3596666666666666,0.0255408170059873,5.97,0.0113578166916,0.213,0.2036099211728151,5.986999999999999,0.0163707055437456,-23.193,0.3541920383069055,6.574000000000001,0.0857729561108869,6.3870000000000005,0.3458771458191476,-4.094,1.4323445814467968,-0.5796666666666667,0.6584727278584387,16.806,0.4959001915708448,0.0253468166666666,2.994690690761337e-05,0.0154138433333333,4.568526385316663e-06,0.0096053589999999,1.4275852023609604e-05,5603.291666666667,5.9399835297191,888.752,0.0,1481.254,0.0,7973.298333333333,5.939525345793693,36.88433333333334,0.0041633319989356,2.9810000000000003,0.0,4.968,0.0,44.833333333333336,0.0041633319989356,34.29366666666667,0.158254015220255,32.431,0.0,42.132,0.0,108.85633333333332,0.1576779418096689,-0.4492076999999999,0.0005528964821736,-0.3703384999999999,0.0002924842047017,0.0788691666666666,0.0008449671729323,-0.4097730666666666,0.000130975201215,6466.318653666666,0.1046650673157913,123.682834,0.0027033468145938,-1146.7586851696817,0.0001602309990868,-1143.7618954878149,0.0,-2.996789681867009,0.0001602309991367,-0.3846366601826296,0.0193303363682605,3.944102880027653,0.016066383651474,0.0952084313727568,0.1381694766613672,3.9655838056008506,0.0194040461773097,0.0253554183300277,3.016161375508558e-05,0.0150297617485343,4.634644010644644e-06,0.0094559929947596,1.369547838691962e-05,-85.21371035255424,6.99866585585031e-05,1073.3489947361047,0.0365954487948945,-3700.903437543608,0.0918079907229915,1566.0182945524791,0.0554662648329853,-0.3734134387854213,0.0006527544149675,-0.087753508700585,0.0005067527748763,0.2856599300848362,0.000146115145886,7.773206621510512,2.1461404418333334,[H][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][H][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=N][N+1][=Branch1][C][=O][O-1],InChI=1S/C6H2N4O4S/c11-9(12)3-1-4-6(8-15-7-4)5(2-3)10(13)14/h1-2H,[H]c1c([N+](=O)[O-])c([H])c2nsnc2c1[N+](=O)[O-]
500066,[H]c1c([N+](=O)[O-])c([H])c2sc(N([H])[H])nc2c1[H],195.01024740000005,0.0,18.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.609423178644,1.2370586272083042e-06,-33.019631674226,0.0,-4.589791504418003,1.237058627875223e-06,-37.480530870101,1.2789982381440797e-05,-37.529723014521664,0.0002037849292023,8.772666666666666,0.0230940107675846,0.1949999999999999,0.311943905213742,0.6676666666666667,0.0905556918881045,8.804666666666668,0.017243356208504,-3.936666666666667,0.1951469531746094,-2.002,1.3698189661411468,4.639333333333333,0.1206247625213547,-8.599,0.278948023832397,-1.023,0.502769330806882,-0.7026666666666667,0.1750695100048359,0.07162253,4.455412438828271e-06,0.01339857,5.273518749372371e-07,0.01128742,5.866003750428039e-07,5192.608666666667,37.8157929221823,888.752,0.0,1481.254,0.0,7562.615333333332,37.81624891939161,36.101333333333336,0.0480138868800823,2.9810000000000003,0.0,4.968,0.0,44.05033333333333,0.0480138868800823,30.463000000000005,0.4045676704829506,31.378,0.0,41.693000000000005,0.0,103.53333333333336,0.4051053360958466,-0.4057470333333333,0.0001210061706415,-0.3147782666666667,9.956466910171442e-05,0.0909687666666666,3.2605265423457495e-05,-0.3602626333333333,0.0001095985553432,6101.056992666666,0.0100752401628157,123.46638733333332,0.0001342398351192,-981.8199459397282,1.6747588635445014e-05,-978.5916976844886,0.0,-3.2282482552393126,1.674758869057296e-05,7.471663829195839,0.0207127348610991,0.0225349548064917,0.2484924243490557,-0.2228779830331465,0.0825451424666459,7.478084642539553,0.0167485952839812,0.0663847982277306,4.496704042025042e-06,0.0132856576344702,6.224432245630182e-07,0.0110706147044109,6.077956349274053e-07,-72.74096752097113,0.0003753572545891,844.3405248842842,0.0218607031921526,-3019.599707095635,0.0457759678829723,1266.1887487678998,0.0243677040668327,-0.3094776812682506,0.0001493684276898,-0.0187950793418352,9.39925925724962e-05,0.2906826019264154,6.079259578249629e-05,7.909880554060461,2.4753874972733323,[H][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][H][=C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][Branch2][=C][Ring1][S][H],"InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)",[H]c1c([N+](=O)[O-])c([H])c2sc(N([H])[H])nc2c1[H]
500131,[H]c1c2c(=O)n([H])c(=O)n([H])c2nn1[H],152.033425368,0.0,15.0,0.0,11.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-32.61853175990466,1.995115876535784e-07,-28.498923458437,0.0,-4.119608301467667,1.99511588156825e-07,-32.50865290141967,3.1811278002287603e-06,-32.55087741999933,1.2094574848262438e-06,4.960333333333334,0.0011547005383797,-1.5833333333333333,0.0025166114784236,0.0279999999999999,0.0156204993518133,5.207333333333334,0.0005773502691889,4.689,0.0052915026221294,-3.2133333333333334,0.0040414518843273,-9.233,0.0026457513110647,0.561,0.023895606290697,2.610333333333333,0.0145716619962629,4.544666666666667,0.0073711147958322,0.0644312066666666,2.0286530835317854e-06,0.0371615466666666,1.6730909519017549e-06,0.0235682533333333,4.041451884318045e-07,3310.653,0.877605264341625,888.752,0.0,1481.254,0.0,5680.659,0.8776052643411343,25.907666666666668,0.004163331998933,2.9810000000000003,0.0,4.968,0.0,33.857,0.0045825756949548,18.18133333333333,0.0056862407030755,29.738000000000003,0.0,40.95,0.0,88.86900000000001,0.0062449979983983,-0.4143692666666665,8.523105850164274e-06,-0.2759318,4.803123983394692e-06,0.1384375,1.3255564869153198e-05,-0.3451505333333333,1.9731531449457274e-06,3424.81669,0.00606557573545,89.94520666666666,0.0001611221069006,-561.8404594257381,6.709103443752196e-06,-559.043494029199,0.0,-2.7969653965391976,6.709103404482397e-06,4.68384131169949,0.0008458039068592,-1.072386534458578,0.0016715771810034,-0.0463597577811424,0.0145920466939684,4.805275823972088,0.0003607269224753,0.0644305090167816,2.0849630317576957e-06,0.0364383318884628,1.610877095465263e-06,0.0232751854140348,3.933392572153261e-07,-51.136205371044106,0.0001239650049311,597.7012502771827,0.0057183624354834,-1949.5973570967424,0.0109546509325304,841.1985886897236,0.0053666037435399,-0.3267688152581951,8.696522147815129e-06,0.027265271094565,9.691242187604472e-06,0.3540340863527602,1.822144569815043e-05,9.633763137379498,3.7670781875,[H][C][=C][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Branch1][C][H][C][Ring1][#Branch2][=N][N][Ring1][=N][H],"InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)",[H]c1c2c(=O)n([H])c(=O)n([H])c2nn1[H]
500150,[H]c1c2c(Cl)nc(N([H])[H])nc2nn1C([H])([H])[H],183.031172872,0.0,18.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.09758002019134,3.489058418540152e-05,-30.632320753161988,0.0,-4.465259267029341,3.489058418568395e-05,-34.96140200792767,5.7699182627132205e-05,-35.009872151321,0.000207166470832,-2.251,0.0437149859887885,-0.0873333333333333,0.3412276854731065,0.1379999999999999,0.3640398329853478,2.293,0.0423202079389977,20.707666666666665,0.1808876262582202,5.823333333333333,1.4894651165211403,-10.681,1.076451578102796,5.246333333333333,1.6480274067300378,-6.317333333333333,0.1480045044359574,-10.026333333333334,0.9100034798468272,0.03867852,2.451713686382543e-06,0.0237386833333333,1.7555720814959312e-06,0.0147525,2.523885892826644e-07,4968.336,51.21585890132091,888.752,0.0,1481.254,0.0,7338.342666666666,51.2153191665677,33.83866666666666,0.0804072965179996,2.9810000000000003,0.0,4.968,0.0,41.78766666666667,0.0804072965179965,29.348,0.327903949351024,31.155999999999995,0.0,41.51,0.0,102.01433333333334,0.3278510840813766,-0.3657264333333332,0.0001175971229806,-0.2776086666666666,0.00013301764294,0.0881177999999999,1.5379531852433957e-05,-0.3216675333333333,0.0001253042829808,5396.789674333333,0.0197029315670284,113.885807,0.0002536868147884,-965.522087252153,0.0001808079562077,-962.404286324738,0.0,-3.117800927414995,0.0001808079562764,-2.401131711974983,0.0407814664252753,-0.6856050606284096,0.319832500094508,-0.428067852012843,0.3423839775960401,2.5622886996493035,0.0359513381717359,0.0374827584649954,2.882800329068074e-06,0.0215065670423905,2.2171892933162878e-06,0.0137022989757864,5.822307205478229e-07,-68.70647306064235,0.0005061939164565,766.2077750738107,0.0062723208129169,-2841.553242572069,0.0201664024572968,1178.5387699034764,0.0147773336219525,-0.2884334951025473,0.00044544200936,0.007016965272238,8.965088149887523e-05,0.2954504603747854,0.0004590348912517,8.039620657442436,2.3978087029199995,[H][C][=C][C][Branch1][C][Cl][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Ring1][#Branch2][=N][N][Ring1][=N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H6ClN5/c1-12-2-3-4(7)9-6(8)10-5(3)11-12/h2H,1H3,(H2,8,10,11)",[H]c1c2c(Cl)nc(N([H])[H])nc2nn1C([H])([H])[H]
500242,[H]c1c2c(c(N([H])[H])c([H])c1C(F)(F)F)SSSSS2,318.8899387880001,0.0,20.0,0.0,16.0,0.0,9.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,-50.4652474332974,0.0042292096166679,-46.32313406130199,0.0,-4.142113371995409,0.0042292096166647,-50.344434384696,0.0041576349813396,-50.4071483313344,0.003779663312574,0.641,0.301725040392739,3.8466,0.2580218982954742,-1.4032,0.391201610426133,4.174,0.070046413184402,-16.1666,0.5614880230245347,-4.2524,1.076167644932703,13.5124,0.7170347271924841,-0.4048,2.1838377229089163,-4.5364,0.8885743075286389,2.654,0.7552559168917514,0.020095176,0.0004907466614048,0.0066232998,0.0001527613096147,0.0055588312,9.513226944470514e-05,8898.1602,81.92511086779196,888.7520000000001,0.0,1481.254,0.0,11268.1664,81.92553573703437,54.64200000000001,0.0975858596314046,2.9810000000000003,0.0,4.968,0.0,62.59100000000001,0.0975858596314051,54.78680000000001,0.8133131008412415,34.0452,0.016709278859366,43.16,0.0,131.9924,0.8289947526975158,-0.39894528,0.0046816093121917,-0.30851122,0.0034250767716943,0.09043404,0.0012701007845836,-0.35372824,0.0040522559948749,13288.32688,2.087687618558973,186.4744816,0.012018722615154,-2613.128546331947,0.0072265788879363,-2609.822140890829,0.0,-3.306405441117477,0.0072265788880735,-0.0879100305575449,0.2124733794106117,3.3004912217536626,0.178049882188723,-1.2482496975548338,0.3373437408793848,3.5507418465194105,0.0693552699884584,0.0185742449959366,0.0004709857654473,0.0060800013879672,0.0001458596213122,0.0050638296462665,8.60527348825899e-05,-148.21346479606578,0.0023735035524552,1819.8963600470288,2.812813879262854,-7229.824455083491,5.744297977545965,2945.0265570395627,2.926857134559945,-0.3068284432681733,0.002155697282499,-0.0203556362171496,0.0031375593458646,0.2864728070510237,0.0010040106364226,7.795326141788226,2.460836836056,[H][C][=C][C][=Branch2][Ring1][Branch2][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][S][S][S][S][S][Ring2][Ring1][C],"InChI=1S/C7H4F3NS5/c8-7(9,10)3-1-4(11)6-5(2-3)12-14-16-15-13-6/h1-2H,11H2",[H]c1c2c(c(N([H])[H])c([H])c1C(F)(F)F)SSSSS2
500860,[H]c1c2c(nn1[H])c(C([H])([H])[H])nn2[H],122.059246192,0.0,15.0,0.0,9.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-25.421152706704664,3.12338128802704e-06,-21.750675085557003,0.0,-3.670477621147671,3.1233812887113797e-06,-25.299784098114333,5.773976947634063e-06,-25.33984197313833,3.0799676077475844e-05,3.408333333333333,0.0025166114784236,0.46,0.005,-1.1564823173178713e-18,0.0586174035590113,3.439666666666666,0.0005773502691894,6.93,0.0069282032302753,1.661333333333333,0.0150443787951956,-2.8403333333333336,0.0144683562761404,-0.0436666666666666,0.160428592630283,-0.0403333333333333,0.0883421379259826,-4.089666666666667,0.0120554275466838,0.1150225999999999,8.637708029333177e-06,0.05549101,1.626314852668111e-06,0.03769404,2.165640782753505e-07,2845.224,5.583242427120624,888.752,0.0,1481.254,0.0,5215.230333333333,5.583774738771133,22.183333333333337,0.0085049005481146,2.9810000000000003,0.0,4.968,0.0,30.133,0.0090000000000012,15.716,0.0747261667690771,28.297,0.0,40.296,0.0,84.30866666666667,0.0751820013921764,-0.3649292333333333,4.509249752742257e-07,-0.2418520333333333,9.5133239897292e-06,0.1230772333333333,9.945015501908946e-06,-0.3033906333333333,4.534681172195973e-06,2872.695952333333,0.0115385421233826,83.12861500000001,0.0002441659271914,-412.6538131933525,5.700738099152249e-06,-410.09512062484754,0.0,-2.5586925685049287,5.700738094354192e-06,3.5092037527588045,0.001087503728813,0.5208243050798118,0.0050704174436941,-0.0022993871568367,0.0574589497219339,3.547956191864954,0.000217003978437,0.1137948807456056,8.226676948778682e-06,0.0548268355342573,2.3539526369005366e-06,0.0372557210513373,3.3815197214831685e-07,-39.39984131551453,0.0001535239320962,432.27871309867504,0.0021887447823288,-1415.1665001468336,0.0041422481595457,609.6400455910249,0.0020700159233912,-0.2841196999843676,8.829905038826812e-06,0.0531016650157159,2.4336370071746484e-06,0.3372213650000836,7.251642586647548e-06,9.176265451563276,3.3491038271266667,[H][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][N][Ring1][N][H],"InChI=1S/C5H6N4/c1-3-5-4(8-7-3)2-6-9-5/h2H,1H3,(H,6,9)(H,7,8)",[H]c1c2c(nn1[H])c(C([H])([H])[H])nn2[H]
500913,[H]c1c2nc(-c3nonc3N([H])[H])nc-2c([H])n([H])c1[H],202.060308812,0.0,21.0,0.0,15.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.726945588502666,0.0003157773441388,-36.10981947258599,0.0,-5.617126115916676,0.0003157773441388,-41.57032556862333,0.0002745743806059,-41.61993295730067,0.0002106603626102,10.341,0.8672093172931202,1.5256666666666667,4.813688952698682,1.486,3.065877362191776,11.560333333333332,0.3262274257835066,4.698666666666666,4.791768601814296,4.5183333333333335,11.283804559337836,-2.643333333333333,2.564680161995513,2.127666666666666,14.671504569516152,1.958,2.1132205280093226,-2.055333333333333,3.0637918227799577,0.0660004433333333,8.252290611299682e-05,0.01143749,1.5169377047201076e-06,0.0097526736666666,4.995007540868151e-06,5303.045333333333,20.334622920854297,888.752,0.0,1481.254,0.0,7673.051666666666,20.334159100718317,38.684333333333335,0.0631374162706502,2.9810000000000003,0.0,4.968,0.0,46.63366666666667,0.0636736470867891,30.848666666666663,0.1491654562334509,31.761666666666667,0.0020816659994652,41.797,0.0,104.40766666666669,0.1507790878515011,-0.3732191333333333,0.0008500539767175,-0.2926761,0.0007205867262169,0.0805430666666666,0.001570570547073,-0.3329476333333333,6.533768692975025e-05,6882.174050666666,0.4975136732534759,129.34242566666668,0.0089055002292594,-711.3545363881093,0.0001727280140681,-707.5109318927693,0.0,-3.8436044953400224,0.000172728014055,10.91558667018382,0.82357176420663,1.5930146909290022,4.440075489956732,1.5873782823525815,2.7217943943030303,11.945873950891835,0.2368455465498643,0.063079994088972,0.0006625951049574,0.0108990543793366,4.459073721882876e-06,0.0092996550353709,1.7596649757532496e-05,-66.35796177352744,0.0006508264117923,923.4177364763086,0.1090535993429795,-2798.1505611145058,0.2273288324844837,1229.7469503463954,0.1187614767167634,-0.2940823076154751,0.0012076096154167,-0.0133242786039023,0.0005021120116234,0.2807580290115727,0.000714635788639,7.63981903064551,2.191689604293332,[H][C][C][=N][C][Branch1][=N][C][=N][O][N][=C][Ring1][Branch1][N][Branch1][C][H][H][=N][C][Ring1][=N][=C][Branch1][C][H][N][Branch1][C][H][C][=Ring2][Ring1][Ring1][H],"InChI=1S/C8H6N6O/c9-7-6(13-15-14-7)8-11-4-1-2-10-3-5(4)12-8/h1-3,10H,(H2,9,14)",[H]c1c2nc(-c3nonc3N([H])[H])nc-2c([H])n([H])c1[H]
505411,[H]c1nc(-c2c([H])c([H])c([H])c([H])c2[H])sc1[H],161.029920224,0.0,18.0,0.0,11.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-28.991456537182,6.358242294031244e-06,-24.646327721518,0.0,-4.345128815664002,6.358242293879039e-06,-28.849772455278337,9.195138908136932e-06,-28.89402920847567,6.887422017627104e-06,0.2169999999999999,0.0453100430368367,0.0663333333333333,0.3743826028721598,-0.0883333333333333,0.4967839906169817,0.5643333333333334,0.001527525231652,7.848666666666666,0.1757166279363833,0.7746666666666667,0.5147080078387487,-4.1160000000000005,0.1105033936130469,1.3863333333333332,0.8643785821810565,-0.1589999999999999,0.1085863711521846,-3.732666666666667,0.2816599604724341,0.0936374833333333,1.541081871075371e-06,0.02102228,2.0042704408337866e-06,0.0171700833333333,6.127261487255531e-07,3761.327333333333,0.8016123335711053,888.752,0.0,1481.254,0.0,6131.334,0.8015659673411638,28.60366666666667,0.0005773502691877,2.9810000000000003,0.0,4.968,0.0,36.55266666666666,0.0005773502691893,21.775666666666663,0.005131601439447,30.247,0.0,41.123000000000005,0.0,93.14633333333336,0.0047258156262489,-0.3864842333333333,1.16603316133463e-05,-0.2779213,3.285924527433542e-05,0.1085629666666666,4.44527089538057e-05,-0.3322027666666666,1.0610529361558042e-05,5719.439126666667,0.0075898409952299,122.95287566666669,1.0598742077076284e-05,-799.5542567368007,7.077394586752154e-06,-796.1946899835292,0.0,-3.3595667532714137,7.077394676896207e-06,-0.008051462060611,0.0860100750914639,0.0975827637693424,0.6912005856182805,-0.2084124830035083,0.9254116408000712,0.9733366192618952,0.0009503983933776,0.0915162088621732,4.0802237702470295e-06,0.0201977312613497,2.264552717912092e-06,0.0165480574147958,1.8834024078367465e-07,-58.89089608890645,0.0001363454557776,625.0200014043891,0.0043997391646297,-2331.446490349105,0.0087717212620892,965.7714227526908,0.0044541110109868,-0.2996964141141851,2.340138252501729e-05,0.0062236970206258,4.763776940397986e-05,0.305920111134811,7.102041804200632e-05,8.324514512133797,2.9541503111533327,[H][C][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][H][S][C][=Ring1][S][H],InChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,[H]c1nc(-c2c([H])c([H])c([H])c([H])c2[H])sc1[H]
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507551,[H]c1nc(-c2nc(N([H])[H])nc([H])c2[H])sc1[H],178.03131719200005,0.0,18.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.985074829371,0.002618665435285,-28.483724698689,0.0,-4.501350130682,0.0026186654352865,-32.85000312058033,0.0025202560567821,-32.89805837145867,0.0022100078081227,-0.1853333333333333,0.3377903689173706,0.3839999999999999,0.643443082175883,-0.4446666666666667,0.5880734081161411,0.8250000000000001,0.651361650697982,6.265666666666667,2.1576733611307644,6.022333333333333,1.6503509727731651,-1.833,1.6958841351932037,0.3563333333333333,3.000931577582757,-0.0029999999999999,2.2229035066776963,-4.432666666666666,0.8357932359940061,0.0719690833333333,0.0022799135096826,0.0175833133333333,0.0005564461520518,0.0141271766666666,0.0002647110315671,4801.751666666667,96.51574718320988,888.752,0.0,1481.254,0.0,7171.758000000001,96.51627183537506,33.30533333333333,0.1091115637012531,2.9810000000000003,0.0,4.968,0.0,41.254333333333335,0.1091115637012574,28.83833333333333,0.9738713125117358,30.880666666666663,0.0178978583448782,41.422,0.0,101.141,0.9866737049298564,-0.3624454,0.0016522050629386,-0.2910047666666666,0.0007022367146007,0.0714406333333333,0.0023539718739469,-0.3267250666666666,0.0004755822676817,5930.744866666667,0.3825321477138633,123.04145766666666,0.0070429465661319,-886.9093116624757,0.0057452828219104,-883.6632481830742,0.0,-3.2460634794013763,0.0057452828219432,-0.4724781174408221,0.3891516759952758,-0.0166715547724245,1.0197140322259122,-0.3305797947155177,0.7214796743630724,1.167930945923097,0.406065736808507,0.0667290234312792,0.0048751349550743,0.0170460137077102,0.0005837080311553,0.0137942142223768,0.0001394854382509,-65.6939714575052,0.0013465167304769,735.2965745381126,2.035344363911276,-2671.264640481558,4.11064332239144,1114.7604927727864,2.0709493427829218,-0.3019273910589155,0.0003340747613144,-0.0062282470584614,2.650064592226937e-05,0.2956991440004541,0.0003590909461006,8.046387687053958,1.9439996498866656,[H][C][N][=C][Branch2][Ring1][Ring2][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Branch1][C][H][=C][Ring1][#Branch2][H][S][C][=Ring1][S][H],"InChI=1S/C7H6N4S/c8-7-10-2-1-5(11-7)6-9-3-4-12-6/h1-4H,(H2,8,10,11)",[H]c1nc(-c2nc(N([H])[H])nc([H])c2[H])sc1[H]
507561,[H]c1nc(-c2nc(N([H])[H])nn2[H])c([H])c([H])c1[H],161.070145224,0.0,19.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-33.16311969106933,0.0057395939787202,-28.336574753502003,0.0,-4.826544937567338,0.0057395939787151,-33.01248256122366,0.0055821795391229,-33.058494443587,0.0054622068089167,-1.814,0.2768158232471547,-0.4326666666666666,1.5965664199566936,1.532333333333333,0.8695460501510736,2.7736666666666667,0.7583497434121894,8.605000000000002,0.4671156173796804,-0.2550000000000001,6.236214316394202,-4.075333333333334,1.6338731080880584,4.121333333333333,3.742078611324638,0.896,1.278247628591581,-4.5296666666666665,2.0837337481869738,0.1064402999999999,0.0007032102886049,0.0178883033333333,5.103482569121952e-05,0.0153654533333333,1.2218209088623528e-05,4337.809333333334,47.27109317895308,888.752,0.0,1481.254,0.0,6707.815333333333,47.2710931789537,31.837333333333333,0.1302011264672208,2.9810000000000003,0.0,4.968,0.0,39.78633333333334,0.1302011264672183,25.32733333333333,0.2623744144030315,30.391,0.010392304845411,41.122,0.0,96.84,0.2715676711245202,-0.3687927666666666,9.184499623462422e-05,-0.2712214333333333,0.0002209417193137,0.0975713333333333,0.000310383671177,-0.3200071,6.743493160079104e-05,5083.946959333333,4.673402102787432,112.24107633333334,0.0687286618692144,-544.1342875406364,0.0081855882188655,-540.7162290343662,0.0,-3.418058506270237,0.0081855882188492,-2.375393631525458,0.2530247064255999,-0.4160292917069814,1.5053583386434854,1.4556655262909703,0.8118309572476299,3.108254097329663,0.6317717416944987,0.0980320033776374,0.0018244578843684,0.0176699640890579,0.000127732034794,0.0151469604806011,8.932508876975906e-05,-51.963316456629,0.0013195744807693,644.9790061518444,0.6052881777147974,-2015.8385442281967,1.2321225589340892,878.6972627203144,0.6198641912129115,-0.2839956398430664,0.0006450983544678,0.0123475043519652,0.0007187943391939,0.2963431441950317,0.0013626155337954,8.063911833948687,2.6550525798666667,[H][C][=N][C][Branch1][S][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][Ring1][Branch2][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][P][H],"InChI=1S/C7H7N5/c8-7-10-6(11-12-7)5-3-1-2-4-9-5/h1-4H,(H3,8,10,11,12)",[H]c1nc(-c2nc(N([H])[H])nn2[H])c([H])c([H])c1[H]
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508560,[H]c1nc(-c2nc3c([H])nc([H])c([H])c3n2[H])c([H])s1,202.031317192,0.0,20.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.277421974060665,0.0052177772807229,-32.070317441419,0.0,-5.207104532641665,0.0052177772807239,-37.12888883972334,0.005081965285064,-37.177373938216,0.0050294017675323,2.925333333333333,1.190281619337765,2.706,2.5559115790652847,-2.953666666666667,1.5024570986664922,5.570333333333333,0.7537322690009586,-2.8873333333333338,2.5248929350238467,-3.440333333333333,2.275434317516841,-0.4486666666666667,1.7377943875307382,3.547,1.3955002687208626,0.637,0.958,3.3360000000000003,1.0656889790177992,0.08854843,0.0001889200103218,0.0098374479999999,2.421882554958869e-05,0.0088540386666666,2.131492918902886e-05,4848.349999999999,38.6921900775854,888.752,0.0,1481.254,0.0,7218.356333333333,38.69253273350475,35.67433333333333,0.1293419241133109,2.9810000000000003,0.0,4.968,0.0,43.623333333333335,0.1293419241133156,28.531666666666663,0.1157252493336416,31.715333333333334,0.0072341781380697,41.798,0.0,102.04533333333336,0.121496227650624,-0.3660179666666667,0.0008625356359788,-0.2875813333333333,0.0014672060193896,0.0784366,0.0006048141202055,-0.3267996333333333,0.0011648415357177,7665.385002333333,5.7734800516577245,140.20993733333333,0.0865449029887602,-963.03452118665,0.0076877715535545,-959.2594471909975,0.0,-3.775073995652444,0.007687771553481,3.583267428533377,1.2225888103131697,2.9164027559319994,2.6159268774985764,-2.7721856429160283,1.603461695479879,5.992545914318718,0.7670150197651009,0.0867749721167901,0.0004670486231037,0.0094995393823439,1.9025689484878315e-05,0.0085623890725795,1.0711606869410994e-05,-73.21075931141843,0.0020111945371927,885.898241380202,0.7055573574004719,-3072.483836975522,1.46399230990024,1296.7719366097165,0.7526522876757147,-0.3008663321175555,0.0013236235057111,0.0011710179056434,0.0018598590490023,0.302037350023199,0.0005373593506037,8.218859146421277,2.1343696972400004,[H][C][=N][C][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][C][H][N][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][N][Ring1][N][H][=C][Branch1][C][H][S][Ring2][Ring1][Ring1],"InChI=1S/C9H6N4S/c1-2-10-3-7-6(1)12-9(13-7)8-4-14-5-11-8/h1-5H,(H,12,13)",[H]c1nc(-c2nc3c([H])nc([H])c([H])c3n2[H])c([H])s1
508688,[H]c1nc(-c2nc3nc([H])c([H])c([H])c3n2[H])sc1[H],202.031317192,0.0,20.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.275969178600334,3.16189285865471e-06,-32.070317441419,0.0,-5.205651737181332,3.161892857788249e-06,-37.127515643224335,3.395603302778021e-06,-37.175865214271,4.986560406403385e-06,-0.6930000000000001,0.190028945163625,-3.5076666666666667,3.241096470846453,3.963333333333333,1.88514305381139,6.155333333333334,0.0011547005383797,16.017,0.2802623770683458,0.4036666666666666,1.1088987029180497,-8.727333333333334,4.515140344810263,0.0756666666666667,1.1098722148667983,2.172333333333333,2.297086923329924,-7.289666666666666,4.234990121987693,0.07726283,9.19939671935493e-06,0.0111552566666666,5.828664798500318e-07,0.0097482113333333,6.191367646995409e-07,4836.011,1.0875863184129153,888.752,0.0,1481.254,0.0,7206.017333333333,1.088157310931631,35.666666666666664,0.0050332229568446,2.9810000000000003,0.0,4.968,0.0,43.61566666666667,0.0050332229568496,28.331333333333333,0.0061101009266082,31.63,0.0,41.798,0.0,101.76,0.0062449979984017,-0.3669507999999999,1.1604740410702802e-05,-0.3016570666666666,2.1286224027140096e-05,0.0652937333333333,1.4289973174696849e-05,-0.3343038999999999,1.5573374714564144e-05,7664.657345333333,0.0530825275607753,140.229971,0.0006807554627074,-963.0295077832976,1.7805160852398942e-05,-959.2594471909975,0.0,-3.7700605922999935,1.7805160789734134e-05,-0.885278098983053,0.2004864464521953,-3.710560384067176,3.425247735852334,4.188563704699547,1.9864801834160195,6.524961411447365,0.0007949670435146,0.076746442065819,0.0003739642328813,0.0109419619668451,7.576846100511308e-06,0.0095931099758325,2.388709040507056e-06,-73.20676862414804,0.0001293937954493,899.4766903653718,0.0065892737508357,-3099.47927413011,0.0135441958114455,1310.1895028281615,0.0069974333552118,-0.301970096887363,1.6716487480531196e-05,-0.0166652985908277,2.764109967383861e-05,0.2853047982965352,1.7450075788544444e-05,7.76354298836634,1.7767338952266658,[H][C][N][=C][Branch2][Ring1][Branch2][C][=N][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][N][Ring1][N][H][S][C][=Ring2][Ring1][C][H],"InChI=1S/C9H6N4S/c1-2-6-7(10-3-1)13-8(12-6)9-11-4-5-14-9/h1-5H,(H,10,12,13)",[H]c1nc(-c2nc3nc([H])c([H])c([H])c3n2[H])sc1[H]
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509898,[H]c1nc(-c2nsc(=O)o2)c([H])c([H])c1[H],179.999348368,0.0,16.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.255078949944,0.00086319995894,-30.020324749011007,0.0,-4.2347542009330015,0.0008631999589411,-34.143798305652005,0.0008232704031245,-34.18997346749334,0.0008340060293888,-4.858666666666667,0.1617106469387016,-1.269,0.8693739126520877,1.081,0.152685952202552,5.178999999999999,0.3862486245930208,-4.506333333333333,0.6302970199305509,1.503,8.103649363095617,-0.285,3.35017507005231,-1.5143333333333333,4.155849171148218,3.7003333333333335,1.085515699256963,4.791666666666667,2.796272936130043,0.0821553633333333,0.0001017225291335,0.01616967,1.3131519333270973e-05,0.01351059,1.1968508679029093e-05,4193.936000000001,2.522928655352491,888.752,0.0,1481.254,0.0,6563.942666666666,2.522646295724347,29.78333333333333,0.0167729941672115,2.9810000000000003,0.0,4.968,0.0,37.73266666666667,0.0161967074843442,24.85333333333333,0.0256969518296118,30.87633333333333,0.002886751345948,41.45399999999999,0.0,97.184,0.0225166604983901,-0.3940124,0.0010976006696426,-0.3107268333333333,0.000433480014918,0.0832855666666666,0.0006642295486752,-0.3523695666666667,0.0007655167230918,5208.424321666666,0.1531368999339484,114.43429066666666,0.0012508294581308,-926.5844800554572,0.0011550069904081,-923.566788282894,0.0,-3.0176917725633152,0.0011550069905225,-4.184271700776439,0.159051955816125,-1.278802622098344,0.9545914526276036,0.9922521187826576,0.1463477159218992,4.542101009181173,0.4516445203658181,0.0803274783013083,0.0017315177438459,0.0133037447337312,2.7341298496584537e-05,0.0114129811203318,1.4441717484136684e-05,-67.6799196834266,0.0005994743465446,734.8208885160888,0.1184561258275239,-2725.9359543752494,0.2577581939626422,1132.2173049821038,0.1387381695690472,-0.3260263082696207,0.0004166178815628,-0.0141749810323138,0.0002565386645769,0.3118513272373068,0.0006731301897761,8.485911205985252,2.266316868793333,[H][C][=N][C][Branch1][O][C][=N][S][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=C][H],InChI=1S/C7H4N2O2S/c10-7-11-6(9-12-7)5-3-1-2-4-8-5/h1-4H,[H]c1nc(-c2nsc(=O)o2)c([H])c([H])c1[H]
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511532,[H]c1nc(/N=c2/ssnc2Cl)c([H])c(Cl)c1[H],262.91454445600004,,17.0,,14.0,,7.0,,1.0,,0.0,,2.0,,5.0,,0.0,,0.0,,0.0,,-40.886432811914,,-36.808959385926,,-4.0774734259879954,,-40.781969507606,,-40.83645179971301,,1.08,,-0.102,,-0.33,,1.133,,4.853,,4.604,,-0.861,,4.431,,0.062,,-3.991,,0.03635797,,0.00713941,,0.006573108,,6335.125,,888.752,,1481.254,,8705.132,,40.216,,2.9810000000000003,,4.968,,48.165,,38.859,,33.214,,42.594,,114.668,,-0.3866139,,-0.3266853,,0.0599285999999999,,-0.3566495999999999,,9891.864234,,159.29677900000002,,-2148.5167140247213,,-2145.5825809204493,,-2.9341331042714955,,1.0535227136409602,,0.0022259110186193,,-0.052726598916657,,1.0548436647534996,,0.0314142653970539,,0.0066655572981808,,0.0061902442975251,,-120.34884990978716,,1255.2654505896644,,-5452.455773036533,,2169.0319398006973,,-0.3032244769459668,,-0.0347503622364001,,0.2684741147095667,,7.305556525007904,1.6307411060399974,[H][C][=N][C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#C][H],InChI=1S/C7H3Cl2N3S2/c8-4-1-2-10-5(3-4)11-7-6(9)12-14-13-7/h1-3H/b11-7+,[H]c1nc(/N=c2/ssnc2Cl)c([H])c(Cl)c1[H]
511533,[H]c1nc(/N=c2/ssnc2Cl)c([H])c([H])c1[H],228.953516808,0.0,17.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-36.833426633834506,1.7384142408141523e-06,-32.71991701490099,0.0,-4.113509618933509,1.738414242384245e-06,-36.720817230518,8.381200913515434e-06,-36.772265443819,6.519382623179995e-08,-0.699,0.0509116882454314,-0.7130000000000001,0.4765899705197331,0.6405,0.456083873865323,1.2745,0.009192388155425,6.321,0.7127636354360403,-0.25,3.9555553339575473,-3.0545,1.9325228329828343,1.4010000000000002,4.007881235765352,-2.8495,0.4589123009900693,-3.2665,1.2197591975467943,0.045066125,2.8842885604598484e-05,0.011547675,1.2374368670758558e-06,0.0099167035,4.717109337295289e-06,5554.369000000001,3.2597622612700743,888.752,0.0,1481.254,0.0,7924.375,3.259762261270396,36.3605,0.003535533905937,2.9810000000000003,0.0,4.968,0.0,44.3095,0.0035355339059295,33.98949999999999,0.0176776695296601,32.115,0.0,42.178,0.0,108.2815,0.0176776695296526,-0.3732595499999999,1.6899852070412676e-05,-0.3197602,4.836610383313757e-05,0.0534993499999999,3.1466251762872086e-05,-0.34650985,3.259762261267553e-05,8346.861847,0.0687237080638103,146.9934955,0.0005381082604909,-1689.0642134396917,2.1067504429083752e-05,-1686.096424126116,0.0,-2.967789313575622,2.1067504428612724e-05,-0.4589200350289903,0.0293540744327698,-0.7990171839211874,0.1888410105810233,0.7449309344861206,0.1660566272436684,1.1983077031866682,0.0114455753473315,0.0441377563228755,0.0006285856343056,0.0088904754420521,4.1441426255349057e-05,0.0078825252772942,1.0087243834278493e-05,-99.87135204264412,0.000400316956069,1052.1399685893862,0.0101851741298852,-4412.60448389972,0.0218198890663432,1771.2806058774795,0.0112133738595337,-0.2955770379224365,7.416574365816053e-05,-0.0287112392513112,7.078502470264943e-05,0.2668657986711253,0.0001449507683607,7.261791993959459,1.4557922125899987,[H][C][=N][C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#C][H],InChI=1S/C7H4ClN3S2/c8-6-7(12-13-11-6)10-5-3-1-2-4-9-5/h1-4H/b10-7+,[H]c1nc(/N=c2/ssnc2Cl)c([H])c([H])c1[H]
511534,[H]c1nc(/N=c2/ssnc2Cl)sc1[H],234.909937744,0.0,14.0,0.0,12.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.781878236584,0.0014830736218382,-31.492815614700994,0.0,-3.289062621883005,0.0014830736218382,-34.70176614502,0.0013859908645701,-34.7524880927465,0.0012780812637451,-0.6595,0.6993286065934954,0.3874999999999999,0.6201326471006021,-0.338,0.23758787847868,0.8744999999999999,0.8944900782009826,7.6675,0.6158900064134822,3.434,7.034298259243775,-4.724,1.7649385258416228,-3.86,4.208699561622331,-1.0715,3.319866337670841,-2.9435,1.1490485194281397,0.04254246,0.0006826691708287,0.01190984,0.0002141826440214,0.009963955,0.000473796898734,5282.0125,42.40590077453941,888.752,0.0,1481.254,0.0,7652.0185,42.405900774538125,33.939,0.2078893936688428,2.9810000000000003,0.0,4.968,0.0,41.888000000000005,0.2078893936688352,32.361000000000004,0.3082985565973322,32.1375,0.0813172798364568,42.255,0.0,106.7535,0.2269812767608803,-0.38066835,0.0011752821810101,-0.3307777,0.0026201134670086,0.04989065,0.0037953956480187,-0.355723,0.0007223802876601,7960.611949,2.9997817252448726,144.2586895,0.0121700148109838,-2009.7751055582607,0.0026904202597716,-2007.467168169837,0.0,-2.3079373884236247,0.0026904202600122,-1.0838494614968932,0.8693145809004025,0.6292737328873979,0.2759319609624923,-0.3183344547511527,0.9461812013324288,1.4298724972987134,0.9910288889233888,0.0418041403334821,0.0013941583036789,0.0103135667825395,1.2787778006918956e-05,0.0088072246737387,0.0002657513816705,-110.7191635615118,0.0034818890788376,1072.9776680764971,6.47819022321985,-4900.593511554521,12.60196721486621,1928.5664546592725,6.122968301527465,-0.2878214785769305,0.0017118152908061,-0.0450602156575763,0.002928380503363,0.2427612629193541,0.0012165652125569,6.605873829803714,1.35759443341,[H][C][N][=C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][S][C][=Ring1][N][H],InChI=1S/C5H2ClN3S3/c6-3-4(11-12-9-3)8-5-7-1-2-10-5/h1-2H/b8-4+,[H]c1nc(/N=c2/ssnc2Cl)sc1[H]
511535,[H]c1nc(/N=c2\ssnc2Cl)c([H])c(Cl)c1[H],262.91454445600004,,17.0,,14.0,,7.0,,1.0,,0.0,,2.0,,5.0,,0.0,,0.0,,0.0,,-40.890393711889,,-36.808959385926,,-4.081434325962995,,-40.785806243556,,-40.84058974111,,-0.074,,0.529,,1.545,,1.636,,3.814,,3.876,,0.579,,6.377000000000001,,-3.748,,-4.393,,0.02600573,,0.007955589,,0.006509503,,6329.852,,888.752,,1481.254,,8699.859,,40.161,,2.9810000000000003,,4.968,,48.11,,39.258,,33.45,,42.594,,115.302,,-0.3867686999999999,,-0.3276421,,0.0591265999999999,,-0.3572054,,9883.253895,,159.254905,,-2148.5210118116925,,-2145.5825809204493,,-2.938430891243115,,-0.6158690839692932,,0.7012296257845789,,1.9302755326298056,,2.14405721671238,,0.0249635018526378,,0.0072024521295085,,0.0060691964028441,,-120.34629560571288,,1243.0897933161818,,-5427.74749237816,,2156.4919451776177,,-0.3076172686896373,,-0.036296291931116,,0.2713209767585213,,7.383023626966827,1.6089175632399972,[H][C][=N][C][Branch1][#Branch2][/N][=C][\S][S][N][=C][Ring1][Branch1][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#C][H],InChI=1S/C7H3Cl2N3S2/c8-4-1-2-10-5(3-4)11-7-6(9)12-14-13-7/h1-3H/b11-7-,[H]c1nc(/N=c2\ssnc2Cl)c([H])c(Cl)c1[H]
511537,[H]c1nc(/N=c2\ssnc2Cl)c([H])c([H])c1Cl,262.91454445600004,,17.0,,14.0,,7.0,,1.0,,0.0,,2.0,,5.0,,0.0,,0.0,,0.0,,-40.88886503929,,-36.808959385926,,-4.079905653364001,,-40.784362630497,,-40.839303953498,,0.074,,-1.258,,2.384,,2.697,,-4.545,,-4.369,,1.928,,1.467,,1.66,,2.617,,0.03467172,,0.006475671,,0.005541344,,6347.084,,888.752,,1481.254,,8717.09,,40.223,,2.9810000000000003,,4.968,,48.172,,39.511,,33.528,,42.594,,115.634,,-0.3865505999999999,,-0.3277759,,0.0587745999999999,,-0.3571632,,9878.386717,,159.21873100000002,,-2148.5187955487186,,-2145.582580920449,,-2.9362146282696813,,-0.4351868279937621,,-1.5118556144544308,,2.675973110137013,,3.1041789671977704,,0.0348071727830362,,0.00625325173096,,0.0053856304808269,,-120.34583540832875,,1225.4047875206104,,-5392.425679067465,,2138.856727086286,,-0.3017791092426517,,-0.0384133112936302,,0.2633657979490214,,7.16655207431,1.5993391504399974,[H][C][=N][C][Branch1][#Branch2][/N][=C][\S][S][N][=C][Ring1][Branch1][Cl][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#C][Cl],InChI=1S/C7H3Cl2N3S2/c8-4-1-2-5(10-3-4)11-7-6(9)12-14-13-7/h1-3H/b11-7-,[H]c1nc(/N=c2\ssnc2Cl)c([H])c([H])c1Cl
511548,[H]c1nc(=O)n([H])c(N([H])[H])c1Br,188.953773848,0.0,13.0,0.0,9.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.536838130910336,3.814786539546775e-06,-24.380535346651,0.0,-3.1563027842593363,3.814786540283245e-06,-27.443730922624667,3.2185506322381798e-06,-27.487569769096336,3.61292486646002e-05,-5.5376666666666665,0.0255408170059878,-3.465333333333333,0.0411379792081883,0.138,0.0127671453348037,6.5343333333333335,0.0055075705472863,-17.207333333333334,0.1467798805468036,14.449666666666667,0.1994099629741041,9.488333333333332,0.2019958745453313,0.806,0.7651712226684952,-0.519,0.1581486642371664,7.719666666666666,0.0557703624995696,0.0970517566666666,1.0747168619374035e-05,0.02193866,2.8423054023103107e-06,0.0178938833333333,2.144419113264075e-06,3596.370666666667,8.097724392280437,888.752,0.0,1481.254,0.0,5966.377,8.098003272412084,25.174333333333333,0.0143643076176089,2.9810000000000003,0.0,4.968,0.0,33.123666666666665,0.0147422295916625,20.526,0.0692820323027536,30.12833333333333,0.0005773502691903,41.612,0.0,92.26633333333332,0.06957250414735,-0.3950260666666667,2.6334451453087067e-05,-0.2859332666666667,3.83932719800412e-05,0.1090928333333333,2.18019112312086e-05,-0.3404796333333333,3.104260513124893e-05,3393.486395666667,0.0093746082760128,91.194665,0.0001458869425344,-2967.807772394206,1.5077033862902237e-05,-2965.6034699729003,0.0,-2.2043024213060867,1.507703412743804e-05,-6.724452633675515,0.0193969003095398,-2.597670385959256,0.0497167104648999,0.195425982986589,0.0258501104191816,7.211565695958264,0.0039364653005436,0.0845424828960172,1.7673583629911308e-05,0.0184997050670562,3.9327042482142026e-06,0.0151784962914935,2.950034817290946e-06,-104.96166456492934,9.554114549314651e-05,656.5952546788299,0.0300887757790702,-5422.039354306756,0.0593733428454586,1902.6037528388065,0.0293356305841595,-0.2970866427995303,1.5922268528670065e-05,0.0233388869844707,5.37687895016972e-05,0.320425529784001,5.0689908912714585e-05,8.719227261164365,2.968568724966667,[H][C][=N][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][O][Br],"InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",[H]c1nc(=O)n([H])c(N([H])[H])c1Br
511549,[H]c1nc(=O)n([H])c(N([H])[H])c1F,129.033839968,0.0,13.0,0.0,9.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-28.180013232791,1.5415436384734362e-06,-24.951535939654992,0.0,-3.2284772931360046,1.541543639105746e-06,-28.085716790549,8.89848173547864e-06,-28.127456586761003,0.0002544718222314,7.468,0.0131148770486045,1.186,0.0762102355330304,0.1053333333333333,0.0381094913811944,7.563666666666666,0.0083266639978636,2.197,0.300561141866343,-14.795333333333332,0.093307734584724,-7.711666666666666,0.3149544940675293,-0.426,0.2212758459479932,-0.4283333333333333,0.1282861385081541,5.515,0.0149331845230686,0.1058452,2.366664319246745e-05,0.0474530233333333,5.054367748131744e-06,0.0327649799999999,1.3852436608571396e-06,3326.042,40.68813636675934,888.752,0.0,1481.254,0.0,5696.048,40.68813636675963,24.156,0.0402864741569694,2.9810000000000003,0.0,4.968,0.0,32.105,0.0402864741569678,18.71366666666667,0.5193191054961616,28.674666666666667,0.0005773502691908,40.461,0.0,87.84866666666666,0.5193191054961684,-0.3891507666666667,6.397861621929802e-05,-0.2810966666666666,8.738176773979318e-05,0.1080541,2.662649056859996e-05,-0.3351237333333333,7.542283031898884e-05,2272.8899456666663,0.0032254262250584,72.72861466666666,8.540686936601151e-05,-493.6291874027297,1.3166559430040155e-05,-491.36076974213273,0.0,-2.268417660596981,1.3166559499185576e-05,7.266202933342856,0.0160078088409828,1.5402750749645475,0.0736677581817469,0.1130295975820208,0.0329583879739857,7.428821584168723,0.0087376925458049,0.0999184481194338,2.639190410245773e-05,0.046818050243737,4.284638115740679e-06,0.031881571711463,1.9227889470541854e-06,-43.89412696050116,0.0002570945061635,441.65946436220656,0.0070247191314252,-1549.9926260443626,0.0134741217631397,658.6032607459844,0.0067186410913353,-0.2929784629107644,6.508404274545673e-05,0.0230244520177233,9.993711875379876e-05,0.3160029149284877,7.852970205921027e-05,8.59888171928505,2.94030333674,[H][C][=N][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][O][F],"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",[H]c1nc(=O)n([H])c(N([H])[H])c1F
511552,[H]c1nc(=O)n([H])c2c1c([H])c([H])n2[H],135.04326178,0.0,15.0,0.0,10.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-28.250585612877,6.805893557637322e-07,-24.312271482083,0.0,-3.9383141307940015,6.805893576758704e-07,-28.13559050924933,6.2834863602456765e-06,-28.175770410035668,2.505632265043226e-06,-7.388333333333333,0.0025166114784233,-3.040666666666666,0.0051316014394467,0.0836666666666666,0.0282901631902917,7.991333333333333,0.0005773502691903,-20.547666666666668,0.0135030860670199,2.0563333333333333,0.0243789526709684,15.192333333333332,0.0051316014394466,1.875,0.0861858457056611,1.0973333333333333,0.0244404037064313,5.355,0.0173493515728972,0.1209828333333333,4.705670338415511e-06,0.0376540933333333,3.2177062223487315e-06,0.0287165133333333,1.628629280510014e-06,2835.242666666667,2.109744613296286,888.752,0.0,1481.254,0.0,5205.248666666667,2.109744613296662,23.644666666666662,0.0119303534454488,2.9810000000000003,0.0,4.968,0.0,31.593666666666667,0.0119303534454499,15.066333333333333,0.0120554275466832,28.902666666666665,0.0005773502691885,40.597,0.0,84.56599999999999,0.0115325625946547,-0.3791123333333333,1.3811710007554202e-05,-0.2756929999999999,1.2864291663369316e-05,0.1034193333333333,1.218373232354183e-05,-0.3274026666666666,1.1874482444912851e-05,3277.0556943333336,0.0091516722152202,89.768103,0.0001621203256791,-470.6317541286098,1.1990619566488392e-05,-467.8449901787191,0.0,-2.7867639498907315,1.1990619563767847e-05,-6.909082977033897,0.0026939708836721,-2.929892519246581,0.0048631065867008,0.0680948207115389,0.0253952353422966,7.504984013785283,0.000498227377137,0.1210424453007294,4.86331925786939e-06,0.0349659261296728,3.511813599708459e-06,0.0271290699209569,1.9461158753685758e-06,-44.20149137082522,0.0002585933373479,497.1946615407243,0.0112439756809006,-1623.6558227909725,0.0220750595717653,700.0376257674167,0.0110940925957005,-0.2864909100179706,5.697719832826364e-06,0.021831874845397,5.596621308771511e-06,0.3083227848633676,3.08202348572817e-06,8.389894628031044,2.814184847066666,[H][C][=N][C][=Branch1][C][=O][N][Branch1][C][H][C][=C][Ring1][Branch2][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][#Branch1][H],"InChI=1S/C6H5N3O/c10-6-8-3-4-1-2-7-5(4)9-6/h1-3H,(H2,7,8,9,10)",[H]c1nc(=O)n([H])c2c1c([H])c([H])n2[H]
511574,[H]c1nc(Br)c([H])c(-c2nnn([H])c2[H])c1[H],223.96975826,0.0,17.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.27731022876534,1.2169571340494833e-05,-28.992124435585,0.0,-4.2851857931803385,1.2169571340365292e-05,-33.15282432091,1.26284768827465e-05,-33.200455613872,1.16340630116549e-05,5.746,0.1009504829111779,-5.800999999999999,0.4901928192048508,1.3783333333333332,4.0462340927501135,8.924666666666667,0.0050332229568475,-3.077666666666667,0.0525388744962559,1.9366666666666668,0.3126121132223339,-1.0723333333333334,1.578263074817799,0.2466666666666666,0.5207536205667065,2.0516666666666667,6.417497747045442,4.149333333333334,1.5337706260498452,0.0570057833333333,1.5355534290061227e-05,0.0105863133333333,1.6301635909735256e-06,0.0089293206666666,4.980364779568457e-07,4329.584333333333,0.4810990888927913,888.752,0.0,1481.254,0.0,6699.590666666667,0.4815665409192571,30.075666666666667,0.0041633319989332,2.9810000000000003,0.0,4.968,0.0,38.02466666666667,0.0041633319989305,26.05966666666667,0.0020816659994652,32.072,0.0,42.117,0.0,100.24866666666668,0.0020816659994698,-0.3944828666666666,2.0964334793477664e-05,-0.2870453666666666,4.503746588491053e-05,0.1074375,2.6009229131213272e-05,-0.3407641333333333,3.265031903874935e-05,5932.118686333334,0.0426854978804495,122.45468633333331,0.0004306626676785,-3062.0989859895258,2.5350409436170216e-05,-3059.0459984348745,0.0,-3.0529875546518874,2.535040956631208e-05,4.610615700278786,0.0778822987053536,-4.518130467935536,0.3804045033480882,1.1007186689820825,3.198920326529723,7.057295553661046,0.0051156919046824,0.0484596532009135,1.5542929293869935e-05,0.0082141109505598,7.585287756395387e-07,0.0070242427750491,6.036730699942517e-07,-115.15599655443224,9.166567408603018e-05,877.0697268213685,0.0184663331376566,-5986.005885154583,0.0366967545100369,2162.001881785344,0.0182681861126986,-0.3314672861997625,5.854693593012624e-06,0.0059819743147196,6.272259589747138e-05,0.3374492605144821,6.464624629859476e-05,9.18246680756378,2.9235247875000003,[H][C][=N][C][Branch1][C][Br][=C][Branch1][C][H][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Ring1][#C][H],"InChI=1S/C7H5BrN4/c8-7-3-5(1-2-9-7)6-4-10-12-11-6/h1-4H,(H,10,11,12)",[H]c1nc(Br)c([H])c(-c2nnn([H])c2[H])c1[H]
511624,[H]c1nc(C#CC([H])([H])N([H])[H])c([H])n1[H],121.063997224,0.0,16.0,0.0,9.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-25.105095865308,0.0022995180484593,-21.331630059579,0.0,-3.773465805729002,0.0022995180484571,-24.972775536727,0.0020605871154391,-25.017595726194667,0.002136132866884,3.2396666666666665,0.4427802314165949,-1.5376666666666663,0.71086731063774,1.3696666666666666,2.603834160105696,4.429666666666667,0.3951333108374099,11.246666666666668,7.048750693089757,-0.8620000000000001,1.5244825351574218,-6.552,3.014089082956906,7.667999999999999,0.8113451793164248,0.6123333333333334,2.0996891039707126,-4.695,4.035772912342815,0.2219622333333333,0.0052742823022031,0.02224117,0.0001573173362983,0.0207588933333333,0.0003138266021759,3845.793,30.98129860092981,888.752,0.0,1481.254,0.0,6215.799666666666,30.98166287230697,25.653333333333336,0.088081401744824,2.9810000000000003,0.0,4.968,0.0,33.602333333333334,0.0880814017448274,24.915333333333336,0.58224250388763,29.145333333333337,0.0143643076176089,40.271,0.0,94.33166666666666,0.5831452077598991,-0.3635239333333333,0.004628074123578,-0.2125880333333333,0.0023481462056978,0.1509358999999999,0.0026771224346301,-0.2880559999999999,0.0034167948416608,3195.403573333333,4.688252731414399,88.37415766666668,0.0660846999866991,-396.6071094939304,0.0021585968426212,-393.8732962258727,0.0,-2.7338132680576828,0.0021585968426539,3.452677842159663,0.4370006244294597,-1.3994705491263195,0.6542751293306721,1.4696850402000583,2.5442016173092545,4.537994052242453,0.5110153210518424,0.2165703444708599,0.0010147798315655,0.0218160122995006,0.0001156010656999,0.0203823959567927,0.0003780968237772,-38.49739891419312,0.0005434363561084,382.5512149676535,0.2331908849159313,-1293.5927322309817,0.3947083985995427,552.9375358047358,0.1601252414909368,-0.2888526472929215,0.001577262602336,0.0722331449503358,0.003222609185773,0.3610857922432574,0.0023378876621001,9.825649927048174,4.10717714926,[H][C][=N][C][Branch1][#C][C][#C][C][Branch1][C][H][Branch1][C][H][N][Branch1][C][H][H][=C][Branch1][C][H][N][Ring1][=C][H],"InChI=1S/C6H7N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,3,7H2,(H,8,9)",[H]c1nc(C#CC([H])([H])N([H])[H])c([H])n1[H]
511824,[H]c1nc(C#Cc2c([H])c([H])c([H])c([H])c2[H])sc1[H],185.029920224,0.0,20.0,0.0,13.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-33.210755006531336,2.278656927675562e-05,-28.232920464248,0.0,-4.9778345422833405,2.2786569277272232e-05,-33.057421868274666,3.327349405123443e-05,-33.10745630994867,1.5287439474884813e-05,-0.6803333333333333,0.1383485935357976,0.2699999999999999,0.778878681182121,-0.1246666666666666,0.504781470869656,1.0673333333333332,0.0166232768530555,11.119333333333332,0.9738174024596874,3.831666666666667,2.9084673512579324,-4.665,0.9067452784547596,0.545,1.83306491974507,0.1316666666666667,0.3970596092947925,-6.454000000000001,0.2597441048416692,0.0927100033333333,6.634933709792191e-05,0.0088703783333332,1.2747597825996216e-05,0.008103394,4.516737318020118e-06,5230.727333333333,7.12957546655673,888.752,0.0,1481.254,0.0,7600.733666666667,7.12900395099734,36.09366666666667,0.0023094010767561,2.9810000000000003,0.0,4.968,0.0,44.04266666666666,0.0023094010767561,31.908666666666665,0.09078729720249,31.860333333333333,0.0015275252316505,41.537,0.0,105.30633333333331,0.0915113836270273,-0.3823904999999999,6.946999352234414e-05,-0.2832951333333333,0.0001542743443782,0.0990954,0.0002235386543754,-0.3328427666666667,4.2671106539825104e-05,7543.331275666667,0.0668814901323136,141.07380633333335,0.0009728398292472,-875.6124803392813,2.9240215264910584e-05,-871.7908889914523,0.0,-3.8215913478287575,2.9240215183460705e-05,-0.6340768528383302,0.2115086511288308,0.4716959017329913,1.1884114130072905,-0.1716138423397138,0.7661367122979641,1.4199317202153658,0.0267695300275329,0.0880813175352462,0.0022001793603484,0.008460288422268,8.073782728064386e-06,0.0077588003275693,2.9071929346903253e-05,-66.34517775698232,0.0004835128432772,717.8426833191871,0.0838426530237504,-2617.7000392701284,0.1656103795568702,1090.5984482696829,0.0813847167881298,-0.2936741047317171,0.000145693422867,-0.0083618145492565,0.000212193927942,0.2853122901824604,0.0003578867021216,7.763746853071005,2.69652456756,[H][C][N][=C][Branch2][Ring1][Branch2][C][#C][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][H][S][C][=Ring2][Ring1][C][H],"InChI=1S/C11H7NS/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-5,8-9H",[H]c1nc(C#Cc2c([H])c([H])c([H])c([H])c2[H])sc1[H]
512387,[H]c1nc(C(=O)C([H])(Br)Br)c([H])c([H])c1[H],276.8737879800001,0.0,16.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-32.65176214939667,0.0059382248445288,-28.990598273358003,0.0,-3.661163876038665,0.0059382248445311,-32.53806140480267,0.0057987127792881,-32.588750144736004,0.0057656796354417,-6.785333333333334,0.6371297617701851,1.3716666666666668,0.2415809043226167,-0.405,2.2048761870000773,7.183333333333334,0.258422780213613,-8.795,1.515193386997185,1.8436666666666663,0.9559395029672814,-0.8143333333333332,3.5263885681151663,1.265,5.281699442414344,2.6373333333333338,3.7972943437839177,9.609333333333334,2.135596950113324,0.0352309966666666,0.0008241247494362,0.0119161933333333,2.864782074317869e-05,0.0099415643333333,9.289118491185772e-05,4993.735333333333,19.102055002887205,888.752,0.0,1481.254,0.0,7363.741333333332,19.1020550028877,31.20833333333333,0.0845832922824208,2.9810000000000003,0.0,4.968,0.0,39.15733333333333,0.0845832922824221,31.601333333333333,0.0851136495124801,32.326,0.0153948043183404,42.756,0.0,106.68366666666668,0.0708684226812834,-0.4058948666666666,0.004434894172732,-0.3294096,0.003040567810459,0.0764852666666666,0.0014042678887354,-0.3676522,0.0037368152710563,6354.1142973333335,5.7580780869013335,126.53622933333334,0.0695858282434981,-5547.0881841472765,0.0074906998273212,-5544.312599481021,0.0,-2.775584666256388,0.0074906998273886,-4.577579384656642,0.566179311149319,0.925220491777752,1.4758482958875605,-0.2055060131200413,1.7402359251319184,5.05220899673115,0.1365016995933738,0.0340173908087252,0.000538387143786,0.006950845329617,0.0001351876644222,0.0062145791190236,9.014649533718434e-05,-175.195461871652,0.0038395083297402,1206.5347562941508,0.9328497427390468,-10108.937192107183,2.13718131225035,3530.518531395629,1.204142304180135,-0.3472858909390728,0.0008119243295695,-0.0216756371120583,0.0049406474212512,0.3256102538270143,0.0056742157104942,8.860310860988418,2.0812711853733323,[H][C][=N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][Br][Br][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=C][H],"InChI=1S/C7H5Br2NO/c8-7(9)6(11)5-3-1-2-4-10-5/h1-4,7H",[H]c1nc(C(=O)C([H])(Br)Br)c([H])c([H])c1[H]
512737,[H]c1nc(C(=O)C([H])([H])c2nc([H])c([H])s2)sc1[H],209.992154812,0.0,19.0,0.0,13.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-36.565742012813,0.0001918790455153,-31.979436568273982,0.0,-4.58630544453901,0.000191879045514,-36.42843808500933,0.0003303181647997,-36.48022284346499,0.0005094945918729,1.53,1.1817135862805337,1.8113333333333332,1.2626913056378162,0.1633333333333333,1.2715975516386202,2.942,0.3329249164601533,11.689666666666668,6.241377759223785,1.2453333333333336,3.2484706145097477,-6.669,6.711519276587083,5.912,3.530160194665392,2.586,6.521190152111807,-5.0200000000000005,1.0722364478043078,0.0519169966666666,0.0170956574040085,0.0129694306666666,0.0032418725299927,0.0115917136666666,0.0024134797661841,5575.108333333334,40.1384454274622,888.752,0.0,1481.254,0.0,7945.115000000001,40.13870477481699,36.687666666666665,0.1126158662593049,2.9810000000000003,0.0,4.968,0.0,44.63666666666666,0.1126158662593057,35.30166666666667,0.8964509653814544,31.773666666666667,0.1591990368480074,41.914,0.0,108.99033333333334,1.041176898194223,-0.3960945666666666,0.0028651317253022,-0.3151745999999999,0.001599899093693,0.0809199666666666,0.0033121454471887,-0.3556345999999999,0.0016253751228562,7718.948263666666,2.910183289326737,140.66360899999998,0.0196957709165999,-1288.765939787926,0.0015835029795689,-1285.3651223843117,0.0,-3.400817403614686,0.0015835029795455,1.5098985425455222,1.084470625867441,1.3896184184797826,1.627117923470801,0.1601608552965411,0.7412567515486923,2.6265657161630096,0.6160408598253968,0.0462727150140969,0.0130287569988751,0.0128018701763217,0.0030161342605725,0.011325016204357,0.0023274229039573,-84.58233221861512,0.000969535928438,941.9816225505097,23.403183918969788,-3639.4731271418927,46.77540414209856,1493.3174323346748,23.375553376147717,-0.319833067837832,0.0013769632632738,-0.0205266513713967,0.0029128380470735,0.2993064164664352,0.004136421944739,8.144546621034756,2.201945580953332,[H][C][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][C][=N][C][Branch1][C][H][=C][Branch1][C][H][S][Ring1][#Branch1][S][C][=Ring1][P][H],"InChI=1S/C8H6N2OS2/c11-6(8-10-2-4-13-8)5-7-9-1-3-12-7/h1-4H,5H2",[H]c1nc(C(=O)C([H])([H])c2nc([H])c([H])s2)sc1[H]
512866,[H]c1nc(C(=O)N([H])C([H])([H])Br)c([H])c([H])c1Cl,247.935202592,0.0,18.0,0.0,12.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.59779140152266,0.0002139025812056,-32.42409096229999,0.0,-4.1737004392226735,0.0002139025812028,-36.46560147768167,0.000224247056719,-36.51761602195967,2.22979008401688e-05,-0.9693333333333332,0.4560880762893648,0.7010000000000001,1.7261422305244722,-2.294,1.442741487585354,3.1773333333333333,0.4132751303107088,10.499333333333334,3.7770266524520753,6.001666666666668,5.11085749491544,-2.619,10.05794119091974,-7.347,2.875525864950618,-3.935666666666666,6.820341438178395,-7.880333333333334,6.2936846388529295,0.0316627066666666,0.0003474363231346,0.0100395926666666,0.0002251289694849,0.0081806643333333,0.0001369719692431,5455.309333333334,3.743944622097504,888.752,0.0,1481.254,0.0,7825.315333333335,3.743944622097488,35.11366666666667,0.0184752086140659,2.9810000000000003,0.0,4.968,0.0,43.062666666666665,0.0184752086140711,34.25366666666667,0.4319922838817107,32.796,0.0217944947177022,42.424,0.0,109.474,0.4258978750827519,-0.4024596333333333,0.0003079403243054,-0.3040743666666666,0.0007700677264587,0.0983852666666666,0.0010219892383647,-0.353267,0.0002876824812184,6710.956291,1.6250744005553754,128.54504566666665,0.0152722877242762,-3488.570122885604,0.0004136228855266,-3485.4689868748405,0.0,-3.101136010764094,0.0004136228854241,-1.0161975045557472,0.2242217469928503,0.4702446072226661,0.6928313804199346,-1.0464456786337415,1.060109454722888,1.842063851145029,0.2959354622158898,0.0255214512394799,0.0003672396960043,0.009786350004568,0.0002357739573274,0.0076700907678749,0.0001024676882004,-132.46631856266848,0.0011196817076758,1029.3543232695758,3.20102825225111,-6882.363229212347,6.462469795759935,2496.915448970604,3.262944240158768,-0.3459293179666416,0.001066571624776,-0.0101802612219334,0.000968999521027,0.3357490567447082,0.0018597800751899,9.136201882702952,2.6772008453733327,[H][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][Br][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][S][Cl],"InChI=1S/C7H6BrClN2O/c8-4-11-7(12)6-2-1-5(9)3-10-6/h1-3H,4H2,(H,11,12)",[H]c1nc(C(=O)N([H])C([H])([H])Br)c([H])c([H])c1Cl
513760,[H]c1nc(C(=O)N([H])[H])c([H])nc1OC([H])([H])[H],153.053826464,0.0,18.0,0.0,11.0,0.0,5.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.310908536078,0.0055947882296215,-28.866843960331,0.0,-4.444064575747006,0.0055947882296198,-33.169309453296336,0.0055486623983921,-33.21695371435734,0.0053414675432125,2.495,0.4633842897639065,-2.9446666666666665,2.068648189841214,-0.2183333333333334,3.70120876651579,5.097666666666666,1.2830161079789033,3.523333333333333,3.381118355416346,8.366999999999999,3.849665569890454,-2.7876666666666665,3.5123206478528317,3.3160000000000003,12.385303831557788,2.0976666666666666,1.680751716742641,-0.7356666666666666,2.65696186147512,0.1177529333333332,0.000856466376067,0.0201703933333333,0.0003430930014345,0.0175929833333333,0.0002975502085923,4824.610333333333,111.62578835705148,888.752,0.0,1481.254,0.0,7194.6163333333325,111.62578835705142,32.23233333333334,0.1379613472438349,2.9810000000000003,0.0,4.968,0.0,40.181666666666665,0.1385291786351623,29.26933333333333,1.0318848449964435,30.036666666666665,0.0135769412362761,40.97,0.0,100.27566666666668,1.0351895156604511,-0.3710616,0.0019150919220758,-0.286116,0.0036800342539166,0.0849456,0.0032337864307959,-0.3285887999999999,0.0024476051397233,4025.599152666667,3.850063065632789,97.56262,0.0586896381655187,-546.9776417715622,0.0077154293041943,-543.8266551288825,0.0,-3.1509866426796784,0.0077154293041806,2.4346286644833026,0.3796740960293272,-2.494449003400524,1.852522015885054,-0.250329192331374,3.3260171323103,4.586963584595569,1.1817629698385923,0.1001108132523187,0.0119703431564998,0.0196503642589177,0.00032405758565,0.0169915098800591,0.0002439109029603,-50.63750411422709,0.0038354383790718,589.0271374081607,0.992899152434403,-1911.7213382087205,2.034043986000955,826.361906185899,1.038708842612748,-0.3291188170875706,0.0036480590745268,0.0080330080232863,0.0055096011682614,0.3371518251108569,0.0021292111755723,9.174373173821571,2.31148869984,[H][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][=C][Branch1][C][H][N][=C][Ring1][N][O][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H7N3O2/c1-11-5-3-8-4(2-9-5)6(7)10/h2-3H,1H3,(H2,7,10)",[H]c1nc(C(=O)N([H])[H])c([H])nc1OC([H])([H])[H]
515690,[H]c1nc(C(=O)N([H])c2nc([H])c([H])s2)c([H])s1,210.98740378,0.0,18.0,0.0,13.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.864463482105,0.0059792826590269,-32.398481594252,0.0,-4.465981887853002,0.0059792826590269,-36.738433001155,0.005912532149431,-36.789033992413,0.0057018875236998,-0.2386666666666666,2.36790040612635,1.7003333333333333,1.0883732509269668,1.463,0.767500488599193,3.162333333333333,0.1223124414494835,6.726666666666667,4.949962861813544,-3.2580000000000005,1.447581085811776,-3.5733333333333337,2.9655146827040557,-1.8373333333333333,3.4475203165947166,-2.501,1.596210825674353,-3.1526666666666667,3.043161733022636,0.0535466533333333,0.0242256462626042,0.0134757526666666,0.0033754989906029,0.0108921856666666,0.0020022790462037,5342.189333333333,81.91383711152487,888.752,0.0,1481.254,0.0,7712.195333333334,81.91383711152432,36.220333333333336,0.2028160085726316,2.9810000000000003,0.0,4.968,0.0,44.16933333333333,0.2028160085726346,32.77666666666667,0.4907477288111832,31.793666666666667,0.0735277725307465,41.928,0.0,106.49866666666668,0.4467038541733643,-0.3917880666666666,0.0062584625942265,-0.2914546333333333,0.005120465039753,0.1003334333333333,0.011114428698918,-0.3416213666666667,0.0013457739941511,7432.623779999999,3.202385583108056,138.258344,0.0224633024954065,-1304.8080440372405,0.0110888963845147,-1301.5869467832867,0.0,-3.2210972539534546,0.0110888963846632,-0.956484546296689,2.4992751090068763,1.6321004149499336,1.4889083852434133,1.342539704074511,1.0309929187832518,3.397880662522177,0.528509334655854,0.0517023766190281,0.021592495664244,0.0132723101061624,0.0032545845721851,0.01074310656495,0.0019732280929011,-85.48072585837684,0.0031063741497656,947.5412379643516,19.998757249336062,-3672.857305179732,39.98588222272614,1505.997431726605,19.996948315361383,-0.3012622799561892,0.0045700363812384,0.005602441193221,0.0087188710904808,0.3068647211494102,0.0131833628519211,8.350218673085063,2.7302131878066667,[H][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][H][C][=N][C][Branch1][C][H][=C][Branch1][C][H][S][Ring1][#Branch1][=C][Branch1][C][H][S][Ring1][P],"InChI=1S/C7H5N3OS2/c11-6(5-3-12-4-9-5)10-7-8-1-2-13-7/h1-4H,(H,8,10,11)",[H]c1nc(C(=O)N([H])c2nc([H])c([H])s2)c([H])s1
516196,[H]c1nc(C(=O)Oc2c([H])nc([H])c(Cl)c2[H])c([H])s1,239.97602608,0.0,20.0,0.0,15.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-43.587259098605,0.0025618538041406,-38.482925390638,0.0,-5.104333707966998,0.0025618538041394,-43.449644633058,0.0024789849085375,-43.504355490071,0.0029694749272867,2.9516666666666667,0.777168149973565,-0.1776666666666667,1.8448447992536756,-0.5736666666666667,0.7899242579724548,3.486333333333333,0.0861935805807681,8.197000000000001,1.8491838740374096,0.9333333333333336,4.707590501873897,-8.662,2.6711699683846395,0.3236666666666665,1.998888274349853,-2.737,2.8962651812290945,0.4646666666666667,1.010764232317969,0.0428427899999999,0.0111465018293947,0.0074689876666666,0.0018200831212146,0.0065910569999999,0.0015161896305445,6357.139,42.71015641507305,888.752,0.0,1481.254,0.0,8727.145333333334,42.71048457151214,41.56633333333334,0.0164418166068516,2.9810000000000003,0.0,4.968,0.0,49.51533333333333,0.0164418166068506,39.76766666666666,0.8723860001933393,33.064,0.1610838291077029,42.317,0.0,115.14866666666668,1.033375214205051,-0.3936542666666667,0.0044362540463022,-0.3037422333333333,0.0005925222893135,0.0899120333333333,0.003870753947661,-0.3486982666666667,0.0025039896092702,8832.045123333335,7.006670013574884,148.95394166666668,0.0661614337611557,-1463.368226447791,0.0045559093545857,-1459.654129583809,0.0,-3.7140968639820735,0.0045559093543541,3.5975905680063733,0.5933056033396135,0.0570131187631791,1.6372752579721264,-0.6041459667006627,0.7047004567510678,3.954006971209765,0.2106631439151386,0.0412117515583862,0.0099478880745504,0.0074950846878705,0.0018119497263367,0.0065971501051252,0.0015413004932429,-96.08464332658104,0.0031993720252186,1103.9221747347626,31.631398234636737,-4200.6922576567495,63.10914832787397,1729.496790355405,31.48698072398379,-0.3304999016678896,0.0016938364565664,-0.00675455188586,0.0002391036564024,0.3237453497820295,0.001917360973101,8.809564211058719,2.446632303846666,[H][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][Branch1][C][H][N][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][=Branch2][H][=C][Branch1][C][H][S][Ring2][Ring1][Ring1],InChI=1S/C9H5ClN2O2S/c10-6-1-7(3-11-2-6)14-9(13)8-4-15-5-12-8/h1-5H,[H]c1nc(C(=O)Oc2c([H])nc([H])c(Cl)c2[H])c([H])s1
516461,[H]c1nc(C(=S)N([H])[H])c([H])c([H])c1[H],138.02516919200002,0.0,15.0,0.0,9.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-24.966761748954667,5.715116274271348e-06,-21.478780004766,0.0,-3.487981744188669,5.715116274512879e-06,-24.849288668771663,1.6331445320011586e-06,-24.891977746804,2.303080801462459e-05,2.3586666666666667,0.378842095513861,-4.266666666666667,1.0664390903063024,0.8533333333333335,4.822144785604569,6.392,0.0141067359796654,4.315666666666666,2.152233800806347,10.668333333333337,2.9179705847272235,-1.74,1.6570090524797985,-1.5936666666666666,13.583905783438478,1.543,2.834008468582972,-2.576,2.3478294231055203,0.1054070666666666,8.298278938031553e-05,0.03257117,6.440373358742843e-05,0.0260926966666666,6.491706735009421e-05,3430.755,7.099704430467563,888.752,0.0,1481.254,0.0,5800.761,7.099704430466842,24.840333333333334,0.0181475434517533,2.9810000000000003,0.0,4.968,0.0,32.78933333333333,0.0181475434517506,19.904333333333337,0.0472475748936743,29.278666666666663,0.0005773502691893,40.664,0.0,89.84666666666668,0.0476899709932109,-0.342217,0.0001515618685553,-0.2887481333333333,0.0005187438706465,0.0534688333333333,0.0006631324478061,-0.3154826,0.0001901205670094,3871.8085656666663,0.0590503070299296,100.576255,0.0007363565712327,-739.4459631655001,0.0001306305672918,-736.8203153745803,0.0,-2.625647790919667,0.0001306305672775,2.281645197483454,0.3209969218957278,-3.781665382758828,0.8943286097167414,0.709216916084158,4.0735061714993375,5.627957612866144,0.0168712644512974,0.0945123443379049,3.525448327128032e-05,0.0292806236233508,4.5918736795642784e-05,0.0233578533459518,6.002320817396705e-05,-52.23708390181014,0.000293204847379,474.5785474993795,0.0191235271259077,-1952.9021532250308,0.0399193807234053,791.121431359382,0.0209392697693802,-0.2778742759965527,0.0003017685554364,0.0010474498864646,0.0007818636591105,0.2789217258830174,0.0010768930781809,7.58985065169314,1.4549618113666667,[H][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=S][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=N][H],"InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",[H]c1nc(C(=S)N([H])[H])c([H])c([H])c1[H]
516726,[H]c1nc(C(F)(F)F)c([H])c(-c2nnn([H])c2[H])c1[H],214.04663082,0.0,20.0,0.0,15.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-45.542137973689,0.0006860477634015,-40.59510132843,0.0,-4.9470366452590016,0.0006860477634019,-45.401877107014,0.0006752808665099,-45.454239319441335,0.0006496939083671,7.371333333333333,1.8206757902859405,1.463666666666667,3.4427386385453853,-0.6616666666666666,1.7608907783656922,8.156666666666666,1.9699193722925137,-2.935333333333333,10.49074507998995,-2.901333333333334,13.414745034227574,0.7460000000000001,8.629152971178573,0.8929999999999998,4.768412314387253,0.6463333333333333,2.544744453443869,2.189666666666667,2.144562037650889,0.04674902,0.0008789120671034,0.0105614233333333,0.0001265401526525,0.00901981,6.069385178088485e-05,5838.875,10.063102503701302,888.752,0.0,1481.254,0.0,8208.881333333333,10.063675090806507,39.24333333333333,0.0266333124739191,2.9810000000000003,0.0,4.968,0.0,47.19233333333333,0.0266333124739169,35.97533333333333,0.0581062245661601,32.261,0.0,41.969,0.0,110.20566666666666,0.05819221024616,-0.3993972999999999,0.0005407069354095,-0.2953306666666667,0.0002555458928124,0.1040667,0.0007962646733341,-0.347364,0.0001426343927669,5963.425655666666,1.3748049914840466,118.74735466666668,0.0152781800072268,-825.4956987211776,0.0002938343771954,-821.8303403494023,0.0,-3.665358371775256,0.0002938343772202,6.25959169965666,1.8743714291352904,1.0729756306482188,3.674566269277244,-0.5185804575815951,1.7266253575361676,7.213249412134104,1.689534251359736,0.0445683770810439,0.0026673983122753,0.0100424774132638,1.015898022551899e-05,0.0085589039659814,8.841978037071795e-05,-72.72291681975427,0.0019954611180427,965.0794030720464,0.3702393472128668,-3046.6721294266904,0.8403418377986966,1328.8304512380128,0.4677687567413996,-0.3409045825132737,0.0001304329062387,-0.001405563020666,0.0015055474528498,0.3394990194926077,0.0016311612378219,9.238243619021146,2.8318006003800003,[H][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][H][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Ring2][Ring1][C][H],"InChI=1S/C8H5F3N4/c9-8(10,11)7-3-5(1-2-12-7)6-4-13-15-14-6/h1-4H,(H,13,14,15)",[H]c1nc(C(F)(F)F)c([H])c(-c2nnn([H])c2[H])c1[H]
516861,[H]c1nc(C(F)(F)F)c([H])c([H])c1C(=O)N([H])[H],190.03539744,0.0,18.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.64666581113267,0.000703459314175,-37.35776358488301,0.0,-4.288902226249658,0.0007034593141778,-41.519846126643,0.0006905896859233,-41.570884929456,0.0006990126109918,-3.893666666666667,0.281784196386762,-1.603,3.182811964285669,1.0036666666666667,2.206802286869699,5.2443333333333335,1.389466204458868,-7.746333333333333,3.9463641916748298,-6.556999999999999,13.993635553350671,3.924666666666667,1.0941687864919805,0.2389999999999995,14.438820000263178,1.2063333333333337,1.2680198473735866,3.8213333333333335,5.004524486235764,0.0777395666666666,2.2903044193587623e-05,0.01277914,1.2469518835946367e-05,0.0117805433333333,1.6568658163331135e-05,5628.016333333333,1.830832142315168,888.752,0.0,1481.254,0.0,7998.022666666667,1.8304014131696555,37.21,0.0060827625302983,2.9810000000000003,0.0,4.968,0.0,45.159,0.0060827625302983,34.505,0.1003444069193653,31.301,0.0009999999999998,41.614,0.0,107.42,0.0999649938728564,-0.4091940666666667,0.0008762593356611,-0.3056242,9.834653018791436e-05,0.1035698666666666,0.0009742185090283,-0.3574091,0.0003892169960318,4388.787541333333,0.9797318966740328,100.87345633333332,0.0144214642229386,-753.245061215351,0.0010642570856079,-749.9640869924139,0.0,-3.280974222936948,0.0010642570856189,-2.80913844980396,0.2568822449932536,-1.5280205365841182,2.8575906900736885,0.8062837839941327,1.9461169382972472,4.189805147077522,1.4148434958265386,0.0759773750903816,0.0023129145094856,0.0118794535313577,2.7593464026778768e-05,0.0109862845009548,5.549052209826643e-05,-65.3819098936189,0.0004504328989785,791.9400544343534,0.0643514536657031,-2606.152636229282,0.1322456620578898,1126.3584129062776,0.0675771541850165,-0.3541760007099204,0.000891736774838,-0.0058118586419463,0.0002429931272306,0.3483641420679739,0.0008855082709502,9.479476015468467,2.818281069813333,[H][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][H][H],"InChI=1S/C7H5F3N2O/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13)",[H]c1nc(C(F)(F)F)c([H])c([H])c1C(=O)N([H])[H]
518280,[H]c1nc(C([H])([H])C([H])([H])N([H])[H])sc1[H],128.040819256,0.0,16.0,0.0,8.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-23.854468477756,0.0025617169964453,-20.472449161273,0.0,-3.3820193164830017,0.002561716996446,-23.71952543160233,0.0023998983049435,-23.762130117603004,0.0019815580462489,0.2643333333333333,0.4751266497822799,-0.209,0.6157458891458392,0.8243333333333333,0.219076090282197,1.0813333333333333,0.2937930110355474,4.340666666666667,1.3801015663107312,2.3236666666666665,0.3232651130780019,-0.3853333333333334,1.9602174199137536,-4.099666666666667,1.5886038944095953,0.5203333333333334,2.1476858088028923,-3.955666666666666,2.067331935934172,0.1277580666666666,0.0240535435938934,0.0381705133333333,0.005406360237723,0.0323951433333333,0.0049785315262367,3385.884666666667,86.9366603760077,888.752,0.0,1481.254,0.0,5755.890666666666,86.93666037600782,23.716,0.1617034322455765,2.9810000000000003,0.0,4.968,0.0,31.665000000000003,0.1617034322455765,20.487666666666662,0.8108602427874584,28.741666666666664,0.1242309676905624,40.44,0.0,89.669,0.9001955343146181,-0.3707768666666666,0.0005423606395502,-0.2565072666666666,0.0017969634952701,0.1142695666666666,0.0019946755684404,-0.3136420333333333,0.0008757326780093,3460.863915,1.7170090911382796,92.647594,0.0219480881855296,-702.5815913068019,0.0014516743116703,-700.0272013692775,0.0,-2.5543899375244714,0.001451674311645,0.4739132471035981,0.5370499482601957,-0.0744607224620379,0.8065284618943586,0.6346335171322609,0.5649812521321106,1.1482245553232209,0.4794079441542205,0.1243662744172565,0.0238774338234019,0.0345142478373363,0.004983482825472,0.0295481368748872,0.0046326901037251,-48.93727553044712,0.0018826541850978,434.6124513859251,6.528910860733,-1823.2788979111128,12.962212600982925,735.029766461637,6.43395532175108,-0.3107059381951089,0.0050803945564451,0.0434898775681312,0.0025866971226371,0.3541958157632401,0.0076060151460209,9.638164021059834,3.1094348863933328,[H][C][N][=C][Branch2][Ring1][Ring2][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][N][Branch1][C][H][H][S][C][=Ring1][=C][H],"InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2",[H]c1nc(C([H])([H])C([H])([H])N([H])[H])sc1[H]
518691,[H]c1nc(C([H])([H])C([H])([H])[H])n([H])c1[H],96.068748256,0.0,15.0,0.0,7.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-20.634796241127003,2.413036040330552e-05,-17.325992290870992,0.0,-3.3088039502560043,2.4130360403658886e-05,-20.502232872053,2.1633563515477825e-05,-20.540751543482333,2.4882748235781154e-05,-0.6783333333333333,0.1943330474554787,2.1633333333333336,1.4257493935938856,0.0143333333333333,3.4446829075160657,3.799,0.0173493515728974,2.050666666666667,0.4197193506777278,1.5263333333333335,1.58555868176909,-1.1883333333333332,0.7864377491787466,0.0443333333333334,2.973318067972771,1.0266666666666666,0.2806819077413673,-0.8623333333333333,0.502379670501637,0.2255992999999999,0.000832879336999,0.06598362,0.000167861736855,0.0572831233333333,0.0002313336303552,2469.9993333333337,4.235195902592345,888.752,0.0,1481.254,0.0,4840.005666666667,4.234773941232018,18.538,0.007549834435271,2.9810000000000003,0.0,4.968,0.0,26.487,0.007549834435271,14.447,0.0194679223339313,27.039666666666665,0.0023094010767592,39.582,0.0,81.06933333333332,0.017785762095946,-0.3682749999999999,8.097820694481439e-05,-0.1938605333333333,3.13857186206197e-05,0.1744144666666666,0.0001012538558936,-0.2810677666666666,3.480866750298898e-05,2225.3420586666666,0.0822787272648893,72.88610200000001,0.0015082546204213,-304.53594211742853,1.1880891286594128e-05,-302.0552728189743,0.0,-2.480669298454264,1.1880891290768329e-05,-0.4989200733134712,0.186513623583518,2.05310558159166,1.3685665357965937,0.0181689334917104,3.2826475346076744,3.5944581743888904,0.0091103401127453,0.2204994872935593,0.0005515690965291,0.0620047508468344,7.23199031458675e-05,0.0540588060624249,0.0003118365640107,-30.168502251395875,0.0004357850168417,294.16065998971584,0.0395187685021045,-993.143526531956,0.0694108068595186,424.6221132559108,0.0303826375144838,-0.2975546256140426,9.849504742219818e-05,0.1033351503041972,0.0002952341254045,0.40088977591824,0.000199506589778,10.908772048421596,4.746061818253333,[H][C][N][=C][Branch1][S][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][N][Branch1][C][H][C][=Ring1][=N][H],"InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)",[H]c1nc(C([H])([H])C([H])([H])[H])n([H])c1[H]
519820,[H]c1nc(C([H])([H])N([H])[H])c([H])c([H])c1[H],108.068748256,0.0,16.0,0.0,8.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-22.738831797034333,1.026282603757356e-05,-19.119288662236,0.0,-3.619543134798336,1.0262826037951756e-05,-22.600963498812003,1.7405680574016377e-05,-22.640907791329667,1.5766180567714357e-05,-0.1169999999999999,0.0258650343127551,-0.5533333333333333,0.3383494249046883,-0.1033333333333333,0.9143753787878004,0.9803333333333332,0.064500645991597,7.461666666666666,0.0765397500213666,-0.7933333333333334,0.3881357150963222,-5.359000000000001,0.8551181204956424,0.2683333333333333,0.7463995802070988,0.6343333333333333,2.438344588718611,-2.1026666666666665,0.8522266912819223,0.1654850666666666,0.0006421948795601,0.0520447366666666,6.138276088066244e-06,0.04104276,0.0001716312620124,2823.1290000000004,8.494348062093682,888.752,0.0,1481.254,0.0,5193.134999999999,8.49434806209342,21.424666666666667,0.0037859388971998,2.9810000000000003,0.0,4.968,0.0,29.373666666666665,0.0037859388972004,16.221999999999998,0.0607700584169548,27.915000000000003,0.0,39.933,0.0,84.07000000000001,0.0607700584169503,-0.3630350666666666,0.0003334915940969,-0.2427885333333332,0.0002201541808217,0.1202465666666666,0.0001144693991131,-0.3029118,0.0002767611967021,2833.924911333333,0.1710673596051558,83.894048,0.002462422587617,-342.5860883394268,0.0002303542462061,-339.853372322936,0.0,-2.7327160164907887,0.0002303542462005,-0.0819513509826332,0.0224555088687865,-0.6400619570204845,0.3398740086258137,-0.0866843425223498,0.9567002133006052,1.0534553553226398,0.0500586980193341,0.1643822482053835,0.0006208581527942,0.0514494096681858,1.5983184624280168e-05,0.0406103215310141,0.0001752867800385,-33.89987631904295,0.0002328653006798,347.6186296721769,0.0327572447986331,-1150.9064950627428,0.0626604136423116,494.60878729602655,0.0301409626806273,-0.3170556272885616,0.0002961650589454,0.0481576070871022,0.0001141807351673,0.3652132343756638,0.0001867527906351,9.937963405889938,3.2720774241933324,[H][C][=N][C][Branch1][=N][C][Branch1][C][H][Branch1][C][H][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=C][H],"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",[H]c1nc(C([H])([H])N([H])[H])c([H])c([H])c1[H]
523320,[H]c1nc(C([H])([H])[H])c([H])nc1/N=c1\ssnc1Cl,243.96441584,0.0,19.0,0.0,14.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-40.278066292569,0.000128538447678,-35.71922394011599,0.0,-4.558842352453002,0.0001285384476831,-40.14848689033301,0.0001182218304505,-40.204482663974005,3.417526551950254e-05,-1.615,0.0268700576850886,0.1995,0.1633416664540924,1.1665,0.0615182899632296,2.0065,0.0304055915910214,1.6625,0.1647558800164654,-2.4445,0.8464068170802974,0.2474999999999999,0.439113311116846,7.7865,0.2609224022578358,2.0455,0.4475985924910846,-1.9105,0.2736503243191939,0.034422755,1.9608071042305494e-05,0.0087256719999999,1.5465839518182726e-05,0.007335962,1.3269565855746695e-05,6731.398000000001,22.698127676088117,888.752,0.0,1481.254,0.0,9101.404,22.69812767608779,41.6705,0.0007071067811899,2.9810000000000003,0.0,4.968,0.0,49.6195,0.0007071067811874,42.5265,0.1760695885154494,32.9605,0.0007071067811823,42.36600000000001,0.0,117.853,0.1767766952966369,-0.3639637,2.1213203435421376e-06,-0.3218742,0.0001815850214086,0.0420895499999999,0.0001795344117433,-0.34291895,9.185317087614393e-05,9346.1593325,0.4141460777800889,153.8736715,0.0031925871170758,-1744.3618179440273,0.0002254265683642,-1741.121333527711,0.0,-3.2404844163168027,0.0002254265686049,-1.0569174498521838,0.0802880564058324,0.2933664545095767,0.207943821336651,1.6121938425771778,0.068870357112305,1.9566629166609528,0.0445545621082159,0.0345788233271279,3.057422845581159e-05,0.0064561764348237,6.880442734173674e-06,0.0056674966698242,9.350535252687825e-06,-104.91756366562828,0.0004363982715614,1145.5359356397066,0.1329509820476196,-4672.867797682167,0.2830242016029355,1887.897310175996,0.1507224702003872,-0.3037385691156696,0.0007129353528573,-0.0339991680473067,0.0001546102109001,0.2697394010683628,0.0008675455637575,7.339986738231648,1.1453155808699986,[H][C][=N][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Branch1][C][H][N][=C][Ring1][O][/N][=C][\S][S][N][=C][Ring1][Branch1][Cl],"InChI=1S/C7H5ClN4S2/c1-4-2-10-5(3-9-4)11-7-6(8)12-14-13-7/h2-3H,1H3/b11-7-",[H]c1nc(C([H])([H])[H])c([H])nc1/N=c1\ssnc1Cl
523870,[H]c1nc(C([H])([H])[H])n([H])c1C(=S)N([H])[H],141.036068224,0.0,16.0,0.0,9.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-26.297523073517,0.0046699863501171,-22.684790558616,0.0,-3.6127325149010017,0.0046699863501191,-26.16808929408733,0.0046874443273195,-26.21318758924033,0.0047033529641936,-2.093666666666667,1.9891164705299016,1.642666666666667,4.095981119748154,-2.946,4.326156146049285,5.803,3.546374345722685,0.1443333333333326,13.313161996059888,-0.5526666666666668,9.290270519922082,1.1843333333333337,4.286701334748356,1.8246666666666669,12.171166350573529,1.963666666666667,3.854102532799735,-1.3286666666666664,9.031431909355977,0.1152342666666666,0.012966540118834,0.0282734966666666,0.0017722893246401,0.0227999833333333,0.0005036951034438,4079.390333333333,35.21666810380187,888.752,0.0,1481.254,0.0,6449.396333333333,35.21666810380148,27.485666666666663,0.0539660387033666,2.9810000000000003,0.0,4.968,0.0,35.434666666666665,0.0539660387033666,24.718666666666667,0.2735038086267411,29.471000000000004,0.0329089653438065,40.728,0.0,94.91733333333332,0.2758338872099181,-0.3451469,0.0022520178041036,-0.2817247999999999,0.0009783611756401,0.0634220999999999,0.0032300151903667,-0.3134358666666666,0.0006372100935588,3840.998464333333,0.8613584535287622,98.31563466666668,0.018381707927541,-756.7021981653388,0.0067946396731268,-754.0471252722141,0.0,-2.655072893124725,0.006794639673184,-1.5933748667769452,1.68054824714313,1.4959174727276825,3.49680245414395,-2.683592164322526,3.65897281426973,4.921074321793445,3.1752027230522217,0.1053303376651962,0.0054518315767341,0.0251375449727826,0.0023369467690517,0.0203884041274479,0.0012373990758765,-53.572156383303685,0.0016956362312901,496.858373837202,1.5908288834659203,-2020.9577586343105,3.173386654011299,820.9767464874561,1.577374930060445,-0.2859524850899385,0.0064453700076788,0.0087951824944339,0.0001897273539139,0.2947476675843725,0.0066246690765948,8.020496681705396,1.7258041319399993,[H][C][N][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][Branch1][C][H][C][=Ring1][#Branch2][C][=Branch1][C][=S][N][Branch1][C][H][H],"InChI=1S/C5H7N3S/c1-3-7-2-4(8-3)5(6)9/h2H,1H3,(H2,6,9)(H,7,8)",[H]c1nc(C([H])([H])[H])n([H])c1C(=S)N([H])[H]
523875,[H]c1nc(C([H])([H])[H])n([H])c1[H],82.053098192,0.0,12.0,0.0,6.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-17.47062000057,2.143545375986951e-06,-14.745730391633996,0.0,-2.7248896089360017,2.14354537544497e-06,-17.367804711335666,8.629738443466844e-06,-17.403204687217336,3.589109270633008e-05,-0.82,0.0485386443980464,3.620000000000001,0.1772230233350058,-0.4196666666666666,1.1498375247544037,3.8546666666666662,0.0005773502691894,2.603,0.0191572440606677,0.4423333333333333,0.0570116947067295,-1.2876666666666667,0.0116761865920913,-0.1366666666666666,0.1903479270528926,-0.0153333333333333,0.0180369990112915,-1.3153333333333332,0.009504384952922,0.300372,2.1717274230453465e-05,0.1221512999999999,4.396589587380664e-06,0.08826969,9.978476837667243e-07,1694.9633333333334,7.108707360226076,888.752,0.0,1481.254,0.0,4064.9696666666655,7.108924977331753,13.838333333333331,0.0089628864398323,2.9810000000000003,0.0,4.968,0.0,21.787333333333336,0.0089628864398335,9.679333333333334,0.0938580488468274,25.714,0.0,39.112,0.0,74.50533333333334,0.0938580488468306,-0.3687188333333333,4.528060659223513e-06,-0.1931650333333333,1.742450381885769e-05,0.1755538333333333,1.2900516785503385e-05,-0.2809419333333333,1.0981954895851723e-05,1544.6319066666667,0.0161669681243167,61.202906000000006,0.0002989297576344,-265.2613638478077,1.2020993694919255e-05,-263.2521878163541,0.0,-2.009176031453611,1.2020993695883113e-05,-0.5899047339546689,0.046778045911449,3.5052156170276203,0.1748061841771096,-0.4116776099603592,1.114824384712937,3.6951844903935673,0.0001630869835058,0.2913075657747742,1.1140283952298406e-05,0.1176614663693607,5.645642897137008e-06,0.0851432568438481,3.2935944433459147e-06,-25.981510886631952,0.0001616787811215,226.5705346249059,0.0017390232295459,-806.2323068217229,0.0034637267554746,340.38601881350274,0.0018457487954651,-0.2978779456352947,2.0989383080629703e-05,0.1044636894041471,2.188449090349219e-05,0.4023416350394419,4.270968832102824e-05,10.94827916771227,4.777065580366667,[H][C][N][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][Branch1][C][H][C][=Ring1][#Branch2][H],"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",[H]c1nc(C([H])([H])[H])n([H])c1[H]
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526380,[H]c1nc(Cl)c2oc3c([H])c([H])c(Cl)c([H])c3c2n1,237.970068108,0.0,19.0,0.0,15.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-42.49261388652834,1.562970518964957e-07,-37.45120031225,0.0,-5.04141357427834,1.5629705680364848e-07,-42.36339889272201,7.358615662727746e-06,-42.413763427897,3.938006614145657e-06,1.98,0.0,-0.8413333333333334,0.0025166114784235,-0.2566666666666666,0.0064291005073286,2.166,0.0,-5.778333333333333,0.0005773502691894,-8.123666666666667,0.0089628864398326,0.5796666666666667,0.0028867513459481,-3.1183333333333336,0.0064291005073285,-2.0886666666666667,0.0041633319989321,5.198666666666667,0.0025166114784234,0.0450427366666666,2.762179091463835e-06,0.008258355,4.997869546121949e-07,0.0069788426666666,3.285442638880469e-07,5309.147,0.8539432065428819,888.752,0.0,1481.254,0.0,7679.153333333333,0.8533781889249565,37.651,0.0043588989435415,2.9810000000000003,0.0,4.968,0.0,45.6,0.0043588989435415,30.906666666666663,0.0075718777943979,32.797333333333334,0.0005773502691928,42.297,0.0,106.001,0.0070000000000042,-0.3970395,1.3826423977306913e-05,-0.3067128666666666,6.2931179342196864e-06,0.0903266666666666,1.999508272887229e-05,-0.3518761666666666,4.000416644923747e-06,8467.747121,0.0423427854661988,145.53127933333334,0.0004266032504944,-1487.69496754037,1.1887230517693102e-05,-1483.9897778802967,0.0,-3.705189660073605,1.1887230445912705e-05,1.8580803116069824,0.0009138587331443,-0.7982856735957188,0.0017643854692472,-0.2434652678111151,0.0053594685456228,2.0369141697854265,0.0006049859435915,0.0450517113511977,2.37403507187154e-06,0.008294747546059,4.48192343888215e-07,0.0070050330214548,2.867827904366402e-07,-95.51104703582077,0.0002573771294934,1093.5296539974488,0.0176871522112101,-4211.918300373523,0.0352039099431787,1726.2152851821695,0.0177487691673702,-0.3294807767365151,1.111391460911996e-05,-0.0212549849620874,6.604153234796738e-06,0.3082257917744275,9.69234713318349e-06,8.387255310290659,2.457915057333332,[H][C][=N][C][Branch1][C][Cl][=C][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Cl][C][Branch1][C][H][=C][Ring1][#Branch2][C][Ring1][=N][=N][Ring2][Ring1][C],InChI=1S/C10H4Cl2N2O/c11-5-1-2-7-6(3-5)8-9(15-7)10(12)14-4-13-8/h1-4H,[H]c1nc(Cl)c2oc3c([H])c([H])c(Cl)c([H])c3c2n1
526385,[H]c1nc(Cl)c2sc(C(=O)N([H])[H])c([H])c2n1,212.976360428,0.0,17.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.66978214539367,0.0009834091438494,-33.341067094875,0.0,-4.328715050518665,0.0009834091438464,-37.55454502954233,0.0009777283762026,-37.605114708284,0.0008091959427521,1.7459999999999998,0.6608199452195733,-0.6003333333333333,1.836610283466074,-0.6526666666666667,3.6230719470269057,3.8546666666666662,0.6350852961085885,-0.6549999999999999,1.9483503278414795,-4.679666666666667,8.221567024195165,2.669666666666666,0.793559281549484,-5.080333333333333,15.69920878048742,-4.042333333333334,0.0392470805708315,-2.015,2.720601955450301,0.04274719,7.717512552644302e-07,0.0140297166666666,6.078950676994686e-05,0.0105632833333333,3.477673695638141e-05,5423.839333333333,43.16758193752933,888.752,0.0,1481.254,0.0,7793.845666666665,43.16731246363799,36.32566666666667,0.0601193257890794,2.9810000000000003,0.0,4.968,0.0,44.27466666666667,0.0601193257890778,32.56,0.3621367145153903,31.910666666666668,0.0075055534994637,41.962,0.0,106.43266666666666,0.3546340837163448,-0.3974330666666666,0.0015884361155971,-0.3171133999999999,0.0015313934079785,0.0803197333333333,5.973494231469976e-05,-0.3572732,0.0015599034713725,6824.402956333334,9.452865488333092,130.883083,0.0829470852471891,-1366.2193888145366,0.0007717629548785,-1363.1011750273176,0.0,-3.118213787219323,0.0007717629549282,1.89868739647442,0.4862566396479761,-0.6135393439867626,1.680080257155664,-0.7445437829954288,3.295864003851525,3.7041502442559615,0.3800340450004834,0.0398180251052322,0.0028651909747091,0.0133768895049418,9.865964339637488e-05,0.0100142084628578,0.0002438450172002,-87.18164411757347,0.0006376303932393,941.2653841091818,0.6283456077617408,-3744.547643919054,1.3942377857287604,1524.2527223045663,0.7658811077153131,-0.3401251155657604,0.0024066987096133,-0.0289344405115447,0.0003784605091151,0.3111906750542156,0.00202827346265,8.467933935170285,2.1856123916266657,[H][C][=N][C][Branch1][C][Cl][=C][S][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][=C][Branch1][C][H][C][Ring1][O][=N][Ring1][S],"InChI=1S/C7H4ClN3OS/c8-6-5-3(10-2-11-6)1-4(13-5)7(9)12/h1-2H,(H2,9,12)",[H]c1nc(Cl)c2sc(C(=O)N([H])[H])c([H])c2n1
526438,[H]c1nc(Cl)nc(N([H])C([H])([H])[H])c1[N+](=O)[O-],188.01010308,0.0,17.0,0.0,12.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.55278214981933,0.0059489466787063,-33.37493135733399,0.0,-4.17785079248534,0.0059489466787088,-37.43015980355533,0.0060661924365124,-37.47948899845533,0.0062838137643581,-3.3156666666666665,0.1376892636821526,2.29,0.2798499597998899,1.5783333333333331,0.5207689826913017,4.352333333333333,0.2098674184654047,4.954,1.57330575540802,-6.205000000000001,4.093633227342186,-13.717999999999998,2.423350779396165,-2.2716666666666665,3.407554303798156,2.531333333333333,1.594370199587703,8.764000000000001,1.0102138387490047,0.0517367766666666,0.0057457368240316,0.0183398833333333,0.0010468520903324,0.0138573699999999,0.000159658544087,5096.73,15.991934123176032,888.752,0.0,1481.254,0.0,7466.736333333333,15.99157291617496,33.192,0.1039663407069799,2.9810000000000003,0.0,4.968,0.0,41.141,0.1039663407069784,31.041,0.390246076213459,31.191000000000003,0.0701640933811573,41.59,0.0,103.822,0.4601880050588016,-0.4102349333333333,0.0009817601149635,-0.3311326,0.0056722106034596,0.0791023,0.0066538496556504,-0.3706837666666666,0.0023452471945048,4861.097459333333,0.8634886682952744,106.239239,0.0145655797344444,-1022.3503318643508,0.0079032046049106,-1019.534636322191,0.0,-2.8156955421598773,0.007903204604927,-2.8872054069584974,0.0711010190130254,1.4114766183098808,0.1937574261842916,1.3229713241451522,0.399700867581378,3.489900558660157,0.2257451226964231,0.0467174198049034,0.0066817853315812,0.0169331430030156,0.0016589601912185,0.0126593381814551,6.852010005244807e-05,-71.96007569761184,0.0043785274941902,790.5729257005736,1.586924611201803,-2969.487097166116,3.186643520559248,1228.5327367603184,1.603699642603239,-0.338392854402578,0.0005502872422377,-0.0316919627311454,0.0069964429253864,0.3067008916714326,0.0064501703239521,8.345760643628022,2.15248432622,[H][C][=N][C][Branch1][C][Cl][=N][C][Branch1][=N][N][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],"InChI=1S/C5H5ClN4O2/c1-7-4-3(10(11)12)2-8-5(6)9-4/h2H,1H3,(H,7,8,9)",[H]c1nc(Cl)nc(N([H])C([H])([H])[H])c1[N+](=O)[O-]
526443,[H]c1nc(Cl)nc(N([H])[H])c1C#N,154.00462377600002,0.0,13.0,0.0,10.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.449599239840666,7.948052328700253e-07,-25.05275192871,0.0,-3.396847311130672,7.948052307395254e-07,-28.360764805257,3.5202422087738218e-06,-28.404987743455667,1.6502111370184825e-05,-2.0123333333333338,0.0167729941672122,-2.014666666666667,0.0155670592384477,-0.5923333333333333,0.0253837218179946,2.9086666666666665,0.0005773502691895,-9.493,0.1847890689407799,13.814,0.1007323185477223,2.6826666666666665,0.0946273392489362,3.4570000000000003,0.6735339635088939,-0.935,0.4215720578975794,6.809666666666666,0.1988022468015225,0.1041520666666666,1.7015385194940007e-05,0.0233727533333333,2.2327188209293687e-06,0.01908903,2.114261100242338e-06,3822.766333333333,5.677864944971224,888.752,0.0,1481.254,0.0,6192.772333333333,5.677864944971527,26.34466666666667,0.0168027775481739,2.9810000000000003,0.0,4.968,0.0,34.29366666666667,0.0168027775481683,22.146666666666665,0.042003968066521,29.931,0.0,40.997,0.0,93.075,0.0417612260356459,-0.4011132666666666,1.4629194555157316e-05,-0.3007592666666667,3.8734136537974005e-06,0.1003539666666666,1.504670506566829e-05,-0.3509362666666666,7.540778032357224e-06,3574.376360333333,0.0140589845061373,93.205034,0.0001716770223433,-870.9460955940627,8.653582892223855e-06,-868.5762919205227,0.0,-2.3698036735400287,8.653582859244156e-06,-1.36425121454812,0.0149314417741615,-1.9565490653553357,0.0147571980307926,-0.5637467735080807,0.0254548396321118,2.4510816709279486,0.0008394277193225,0.1021349390621048,1.910944954283979e-05,0.0213404421443852,1.24789239668895e-06,0.0176521744629338,1.446671711652012e-06,-59.3940782346043,0.0001700649427993,540.2722367426001,0.0183343899884628,-2262.810356517646,0.0370166395332058,910.9918339832408,0.0186943519542231,-0.341874642361474,2.3171079604623964e-05,-0.0093411171109501,7.649587393316312e-06,0.3325335252505239,1.830566450277923e-05,9.048702769002103,2.7307719285533336,[H][C][=N][C][Branch1][C][Cl][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][#Branch2][C][#N],"InChI=1S/C5H3ClN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)",[H]c1nc(Cl)nc(N([H])[H])c1C#N
526490,[H]c1nc(Cl)nc2c1n([H])c(=O)n2[H],169.999538396,0.0,14.0,0.0,11.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.60373983111967,6.166376207918809e-07,-28.820358879086,0.0,-3.783380952033671,6.166376223329127e-07,-32.50831394687833,2.936468528615669e-06,-32.55133995300934,1.0823403404969542e-06,1.164,0.0,2.01,0.0,0.071,0.0099999999999999,2.324333333333333,0.0005773502691897,-22.727666666666664,0.0070237691685694,-1.8056666666666663,0.0040414518843274,13.396,0.002645751311064,2.091333333333333,0.0330050501186307,0.421,0.008,9.332,0.0055677643628302,0.1104854333333332,9.775650021011232e-06,0.0184277133333333,4.974267115194647e-07,0.0157935366666666,4.225320500656302e-07,3438.014333333334,1.0015739280420808,888.752,0.0,1481.254,0.0,5808.021000000001,1.001985528837889,26.15033333333333,0.004932882862315,2.9810000000000003,0.0,4.968,0.0,34.099333333333334,0.0049328828623159,18.968333333333334,0.0070237691685699,30.297,0.0,41.291,0.0,90.556,0.0069999999999943,-0.4039674666666666,1.3232283753534929e-05,-0.2933700666666666,1.3947162196430385e-05,0.1105974,6.179805822186272e-06,-0.3486687666666666,1.3288466176843991e-05,4002.885139333333,0.0124977350881088,97.96936266666668,0.0001543707657954,-946.1405334816916,6.530473956465946e-06,-943.5529713720276,0.0,-2.5875621096636983,6.530474011791149e-06,1.1888256385856442,0.000764703010885,1.856906068979347,0.0009688935519609,0.0568766328681527,0.0079279787887582,2.2056027798078883,0.0010917575890984,0.1041441678937646,7.419696835004338e-06,0.0172742434803407,4.679147293110581e-07,0.0148166323403211,3.1623797050289905e-07,-65.55488714391379,0.0001117286385145,658.3924989420556,0.0071873862928196,-2601.7856293907757,0.0142426380008337,1062.8137924068494,0.0071649737605948,-0.3176526257225216,1.1703418448197534e-05,0.0123522285686583,1.53015653885351e-05,0.33000485429118,1.1146738528070375e-05,8.979894092059016,3.00951009036,[H][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][#Branch1][H],"InChI=1S/C5H3ClN4O/c6-4-7-1-2-3(9-4)10-5(11)8-2/h1H,(H2,7,8,9,10,11)",[H]c1nc(Cl)nc2c1n([H])c(=O)n2[H]
526862,[H]c1nc(F)c([H])c(-c2nnn([H])c2[H])c1[H],164.04982438,0.0,17.0,0.0,12.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.92763349138966,6.344377620019485e-06,-29.563125028588995,0.0,-4.364508462800671,6.344377619506734e-06,-33.801729704465004,6.696897763111784e-06,-33.84670777551167,7.591154967353465e-06,5.293,0.2436165019041194,-3.8853333333333335,1.3293721575741435,-2.692333333333333,2.283439583902612,7.420333333333333,0.0005773502691897,-2.458666666666667,0.5274507875938128,-4.119666666666667,1.0734497348890326,-0.4106666666666667,2.320013002837125,-1.428,2.524996435641049,-1.5043333333333333,1.8943997290258816,2.869333333333333,1.82483871433432,0.0852980133333333,1.3049346088344093e-05,0.0183613666666666,1.7097758137683381e-07,0.0151109066666666,1.3822566090748071e-06,3907.7936666666665,1.6183035355989976,888.752,0.0,1481.254,0.0,6277.8,1.61877391874192,28.67,0.0010000000000003,2.9810000000000003,0.0,4.968,0.0,36.619,0.0009999999999976,22.886666666666667,0.0020816659994652,30.601,0.0,41.176,0.0,94.664,0.0019999999999953,-0.3902144666666666,1.684794745166807e-05,-0.2809956333333334,9.821574890672943e-06,0.1092188,2.6382570003700574e-05,-0.3356050333333333,4.027819923156143e-06,4412.008944666667,0.0168687998785168,104.03306433333334,0.000232474371344,-587.9382899299115,9.525050448236174e-06,-584.8032982041079,0.0,-3.1349917258033884,9.525050470774628e-06,4.81696032660406,0.2346014813409566,-3.723864755189781,1.2745401898416346,-2.549437487703582,2.196271548422704,6.921365900513238,0.0009390924193358,0.0761415962019371,8.597683016518623e-05,0.0181367701161541,6.155404105321533e-07,0.0146496599889424,3.5121042940558715e-06,-54.08987434045319,9.47612423964002e-05,641.0288315138536,0.003227198024266,-2070.869109786865,0.0065100400341079,895.9999508248637,0.0033786586946365,-0.3357900864106471,1.1588088954183664e-05,0.0091368920997962,1.9008419079604693e-05,0.3449269785104434,3.03722093187297e-05,9.38594598303908,2.97199645432,[H][C][=N][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][N][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][H][=C][Ring1][#C][H],"InChI=1S/C7H5FN4/c8-7-3-5(1-2-9-7)6-4-10-12-11-6/h1-4H,(H,10,11,12)",[H]c1nc(F)c([H])c(-c2nnn([H])c2[H])c1[H]
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532171,[H]c1nc(N([H])C(=O)c2sc(Cl)c([H])c2[H])sc1[H],243.95318246,0.0,19.0,0.0,14.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-40.62730623215433,0.0039326755370788,-36.068478939299,0.0,-4.558827292855336,0.0039326755370758,-40.49776874856033,0.0038662740161209,-40.55224043191233,0.0035477833510653,-0.4243333333333332,1.8076953098720296,0.243,1.1617740744223894,1.2386666666666668,3.208269055633167,3.403,0.4517377557831536,8.209999999999999,7.335367134642956,-1.6290000000000002,2.606489785132487,-0.0413333333333335,4.7381804876274325,-2.776,0.7129579230221093,2.6386666666666665,2.7669171171781297,-8.168666666666667,2.763509423420397,0.0514079166666666,0.0204480708411486,0.0077116436666666,0.0019512008418492,0.0066975846666666,0.0013515899436535,6355.423333333333,72.62821520823252,888.752,0.0,1481.254,0.0,8725.429666666667,72.62819660664286,41.302,0.1670059879166059,2.9810000000000003,0.0,4.968,0.0,49.25133333333333,0.1665302775273384,39.41766666666667,0.6851907277053131,32.861333333333334,0.1792047246400988,42.36600000000001,0.0,114.64566666666668,0.8506146797071701,-0.3930778666666666,0.005508690409102,-0.3010692,0.002133285046589,0.0920086666666666,0.0075703424310485,-0.3470735333333333,0.0017665482991793,9372.037019333337,16.62527240331083,155.402128,0.1166571745628972,-1748.228574787462,0.0071570592942814,-1744.8512791786454,0.0,-3.3772956088166666,0.007157059294447,-0.4202348538674939,1.3228639815091965,0.2338975217738141,0.9978760013761956,0.9546696055099112,3.116997299494172,3.054443329283645,0.4254537262910703,0.0433827592532641,0.0127175030541493,0.0072369567439826,0.0015438730986084,0.0062932921236705,0.0011769667387445,-105.08989534219648,0.007377419728967,1134.1691953362913,28.723274207882685,-4657.117499463745,57.35332126498829,1879.818999432804,28.633051629095124,-0.3050757341351092,0.0038770668059275,-0.0096965809951123,0.0030272887278065,0.2953791531399969,0.0067906757238368,8.037680287753712,2.5036846321333326,[H][C][N][=C][Branch2][Ring1][#Branch1][N][Branch1][C][H][C][=Branch1][C][=O][C][S][C][Branch1][C][Cl][=C][Branch1][C][H][C][=Ring1][#Branch1][H][S][C][=Ring1][P][H],"InChI=1S/C8H5ClN2OS2/c9-6-2-1-5(14-6)7(12)11-8-10-3-4-13-8/h1-4H,(H,10,11,12)",[H]c1nc(N([H])C(=O)c2sc(Cl)c([H])c2[H])sc1[H]
534386,[H]c1nc(N([H])C([H])([H])[H])c2c([H])nn([H])c2n1,149.070145224,0.0,18.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.042794523287668,0.0004385022369492,-26.543278382137,0.0,-4.499516141150671,0.0004385022369501,-30.897666884417333,0.0004722592505466,-30.942225757101,0.000498556839396,2.8446666666666665,0.3019955849566901,-1.3556666666666668,0.1490011185640338,-0.9556666666666668,0.2979770684689232,3.311666666666667,0.1122957404950576,8.206000000000001,2.117023382015419,-2.596,2.123385033384196,-7.483,2.444043371137264,-2.285333333333333,1.4144148377803925,-2.920333333333333,1.1177429638934582,-0.723,0.8937001734362594,0.0627605566666666,0.0090168861903782,0.03829581,0.0047666731328254,0.02362617,0.0007663025871677,3975.536,5.084327684168172,888.752,0.0,1481.254,0.0,6345.542666666667,5.084904358326191,28.77,0.0,2.9810000000000003,0.0,4.968,0.0,36.719,0.0,23.146666666666665,0.0719328390468035,29.743666666666662,0.0236713610367753,40.891,0.0,93.782,0.0850823130856142,-0.3641957,0.0003792857893462,-0.2543259666666666,0.0007383311271599,0.1098697333333333,0.0003603161990992,-0.3092608666666667,0.0005585750561324,4271.539446333333,0.946512632151298,101.61469633333331,0.0106177653173007,-506.0727064514128,9.380126665741542e-05,-502.9181295304044,0.0,-3.154576921008394,9.380126665337064e-05,2.5690336128475693,0.3199155758857366,-1.2191994013375378,0.1441117201280518,-0.8614841085427511,0.2684960214874904,2.9910889882588125,0.1344912776120014,0.0616351946909294,0.0091126353197407,0.0356466062959102,0.0044589726003517,0.0224255964586487,0.0007804027544196,-48.22800127681671,0.002064965755742,594.5204776868669,2.186937437809881,-1863.914809662967,4.328254511236372,811.5588387389552,2.1396525517052325,-0.2960121337539685,0.0004956111275808,0.0389064911710545,0.000855779982769,0.3349186249250231,0.000360578858622,9.113604670284776,2.9897092616266665,[H][C][=N][C][Branch1][=N][N][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][=C][C][Branch1][C][H][=N][N][Branch1][C][H][C][Ring1][#Branch1][=N][Ring1][P],"InChI=1S/C6H7N5/c1-7-5-4-2-10-11-6(4)9-3-8-5/h2-3H,1H3,(H2,7,8,9,10,11)",[H]c1nc(N([H])C([H])([H])[H])c2c([H])nn([H])c2n1
540222,[H]c1nc(N([H])[H])c(Br)c(=O)n1[H],188.953773848,0.0,13.0,0.0,9.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.539701121268667,5.062321768300135e-06,-24.380535346651,0.0,-3.159165774617668,5.062321768374428e-06,-27.446166275624336,1.478077840306368e-05,-27.490051349526336,0.0001018754511301,-0.899,0.0812219182240853,-6.015,0.0096436507609928,-0.0889999999999999,0.0484974226119285,6.083333333333333,0.0028867513459483,13.252666666666668,0.0587310253046321,-1.2833333333333334,0.4040066006061453,-17.28633333333333,0.0321299444962679,-0.617,0.2707046360888561,-0.8236666666666665,0.3747016591013887,4.033666666666667,0.0682226746275268,0.0634465533333333,4.36615773115807e-06,0.0323491966666666,1.763415246996521e-06,0.0214254466666666,8.721429546446169e-07,3601.8863333333334,17.433865501756358,888.752,0.0,1481.254,0.0,5971.892333333333,17.433865501756358,24.935666666666663,0.0202072594216364,2.9810000000000003,0.0,4.968,0.0,32.88466666666667,0.0202072594216388,20.765666666666664,0.1835601627078527,29.986,0.0,41.612,0.0,92.36366666666667,0.1835601627078545,-0.3844471333333333,6.622418994093017e-05,-0.2788016666666666,8.187706231502687e-05,0.1056455,1.6550226584553287e-05,-0.3316243666666666,7.398015499667807e-05,3394.862827333333,0.0207477645625015,91.21939233333336,0.0002682616881557,-2967.820623966576,1.1494689389004116e-05,-2965.6034699729003,0.0,-2.2171539936756144,1.1494689217010012e-05,0.1110189658346925,0.0601128164938802,-4.494888240310849,0.0035732812805163,-0.1167303815895554,0.0565368996902021,4.498278856462551,0.003311011053741,0.0614883060889435,3.965787787162687e-06,0.0216688692850298,1.1922324450875206e-06,0.0160226296485042,9.887979131267503e-07,-104.9612316202991,7.109867627989e-05,674.7346219924262,0.0110325177347302,-5459.324210114285,0.0199052798948954,1921.7357672735411,0.0088216358709046,-0.2943895746666784,5.4489031458792974e-05,0.0293617877294469,9.3316906477465e-05,0.3237513623961254,4.080910013013824e-05,8.809727822705927,2.8747619587,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C4H4BrN3O/c5-2-3(6)7-1-8-4(2)9/h1H,(H3,6,7,8,9)",[H]c1nc(N([H])[H])c(Br)c(=O)n1[H]
540770,[H]c1nc(N([H])[H])c(C(=O)N([H])[H])n1[H],126.054160812,0.0,15.0,0.0,9.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-27.39516771776033,0.000679285584947,-23.724985664568,0.0,-3.670182053192337,0.0006792855849464,-27.275054624798,0.0002489540926456,-27.317169174816,9.513666927342862e-05,0.334,1.81938753430928,0.0396666666666665,3.2515664430137874,-0.0466666666666666,0.8530922185399028,2.936,1.3613934038329991,-5.317333333333334,8.723983169019375,0.0619999999999999,9.177677048142412,8.244333333333334,5.72651956543705,2.063333333333334,7.081429681450867,3.2590000000000003,3.441027898753511,-2.927666666666667,4.83065775369497,0.09384963,0.0011141607107145,0.05228315,0.0001481676202818,0.0337493966666666,0.0001257859015682,3467.0806666666667,75.73366744938058,888.752,0.0,1481.254,0.0,5837.086666666667,75.73366744938038,25.756666666666664,0.5406998551260536,2.9810000000000003,0.0,4.968,0.0,33.705666666666666,0.54069985512605,19.578,0.342211922644434,28.668333333333333,0.0184752086140685,40.391,0.0,88.63766666666668,0.3234413908783794,-0.3666392999999999,0.00801392250836,-0.2438668,0.0013368073421402,0.1227725333333333,0.0066772358729741,-0.3052530333333332,0.0046753606078391,2754.6298516666666,0.7486478742223166,81.040479,0.0096348029040569,-449.82498188141466,0.0025300890279721,-447.27370057239074,0.0,-2.5512813090238446,0.0025300890279485,0.4007028223964833,1.7321337654966904,0.3815890675510234,2.9156457782975345,0.001077565158347,0.6075096652229057,2.519454553605335,1.67574759499744,0.091182788331636,0.0020130506263689,0.0522653324458129,0.0001572506081993,0.0333902244974901,0.0002553130573554,-41.74647190522054,0.0040489008550412,443.90271835390166,0.5804474732219731,-1491.362352560125,1.2926882494507652,639.3878359128677,0.7186895872756937,-0.281750644104076,0.0101302161388336,0.0546220570146161,0.0005918081262643,0.3363727011186921,0.0095393581863664,9.153172119221178,3.340812513546667,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][N][Ring1][=N][H],"InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)",[H]c1nc(N([H])[H])c(C(=O)N([H])[H])n1[H]
541284,[H]c1nc(N([H])[H])c(C([H])([H])[H])c([H])c1[H],108.068748256,0.0,16.0,0.0,8.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-22.76529555036233,7.695005119353066e-07,-19.119288662236,0.0,-3.646006888126335,7.695005106552563e-07,-22.627706504319,4.002493675455151e-06,-22.667219117378,3.831159278664015e-05,-2.018,0.03897435053981,1.092,0.0538423625038872,0.4399999999999999,1.0366334935742718,2.485666666666667,0.0058594652770823,4.480333333333333,0.2307473365682326,3.806333333333333,0.0618492791658344,-1.678,0.1748599439551551,-0.7699999999999999,2.0720832512232708,-0.6736666666666666,1.8479191901523544,-2.8030000000000004,0.1836082786804561,0.1093341,1.7647379408858788e-05,0.0775480366666666,1.4080157432831292e-05,0.0457961966666666,1.2090216430364824e-06,2884.619,9.261343261104408,888.752,0.0,1481.254,0.0,5254.625333333333,9.261182285936108,22.894,0.0233023603954624,2.9810000000000003,0.0,4.968,0.0,30.843,0.0233023603954617,15.406333333333334,0.0840555371961504,27.82166666666667,0.0005773502691885,39.933,0.0,83.16133333333333,0.0840555371961423,-0.3572672999999999,6.75547185620171e-05,-0.2269178999999999,7.69399116194212e-05,0.1303493999999999,9.524704719828414e-06,-0.2920925666666666,7.222882619381107e-05,2832.636482666667,0.0423740536689189,83.83519833333332,0.000698015997907,-342.60878103056007,1.0946182538848842e-05,-339.853372322936,0.0,-2.755408707624042,1.0946182538565968e-05,-1.630790475982945,0.0336607293024284,1.2010681373006864,0.0478708000523303,0.3945036458914221,0.9289233068193437,2.198909288045814,0.0057569950192526,0.1055805040859262,1.819253029652751e-05,0.0750540019954723,1.0384991810862996e-05,0.0442828567931311,1.7245370878381875e-06,-33.91628474902212,0.0003669262658799,354.3263762979097,0.0092077310314327,-1164.1936334010386,0.0188581133133572,501.182237616551,0.0100071929835685,-0.2846314028516062,0.0001608264722359,0.0598415162116995,6.430747615278972e-05,0.3444729190633057,9.714488523592084e-05,9.373590389799238,3.5469896631599998,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][=C][H],"InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)",[H]c1nc(N([H])[H])c(C([H])([H])[H])c([H])c1[H]
542080,[H]c1nc(N([H])[H])c([H])c(C(F)(F)F)c1[H],162.04048282,0.0,16.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.447036239784666,1.125983801515099e-05,-31.796860263142,0.0,-3.650175976642668,1.1259838013268287e-05,-35.331587125043335,3.371092273898345e-05,-35.377722977237,0.0002775732370126,3.993,0.0826014527717273,-0.664,0.2000224987345173,-0.2433333333333333,0.6308425582768916,4.091,0.0772528316633121,-2.6976666666666667,0.4246696755518734,-10.19,0.8604673148934834,4.078333333333333,0.9191247648351846,2.4763333333333333,2.8856181891118813,-0.5636666666666666,1.3635506346789377,-1.381,0.4953917641624655,0.0746679633333333,0.000278215934183,0.0246035466666666,7.432760747752645e-05,0.0204815966666666,3.0615313706271854e-05,4434.934333333334,53.491893594575046,888.752,0.0,1481.254,0.0,6804.941,53.49131627656973,31.013,0.0875385629308597,2.9810000000000003,0.0,4.968,0.0,38.962,0.0875385629308609,25.821,0.5138764442937621,30.140666666666664,0.0005773502691877,41.139,0.0,97.101,0.5138764442937572,-0.3883828333333333,0.0002489827571004,-0.2702695,0.0003869402020984,0.1181132999999999,0.0001543491820516,-0.3293261666666667,0.0003160789511076,3280.4308763333333,0.0761068786399445,87.45081833333334,0.0012338850567743,-640.029179626394,0.0001089743789665,-637.1893080369473,0.0,-2.839871589446792,0.0001089743789482,2.5741311695369187,0.073347446094488,-0.923724017497487,0.1895504135540992,-0.0570172553948118,0.6090602900353917,2.784513790492113,0.0773985058506655,0.0746755811749605,0.0002817127251472,0.0221493929035745,7.017989405661606e-05,0.0187535922302015,3.282255103931623e-05,-55.58170444150497,0.0002775043932225,626.9229145040134,0.0754857849995001,-2123.191080955787,0.1490797421682053,911.8282541862606,0.0737486321454675,-0.303269326032951,0.0004380687786463,0.0259841546895774,0.0009625264044112,0.3292534807225285,0.0006728217772624,8.959448165333013,3.21402825162,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][H],"InChI=1S/C6H5F3N2/c7-6(8,9)4-1-2-11-5(10)3-4/h1-3H,(H2,10,11)",[H]c1nc(N([H])[H])c([H])c(C(F)(F)F)c1[H]
542081,[H]c1nc(N([H])[H])c([H])c(C(F)(F)F)n1,163.035731788,0.0,15.0,0.0,11.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.72138939108833,5.705768310416287e-05,-32.21590528912,0.0,-3.505484101968333,5.705768310564724e-05,-35.61763004122333,2.946523730512615e-05,-35.664002842836005,0.0003382206159135,-5.781,0.0338673884437523,-2.6346666666666665,0.1062089136246729,-0.0746666666666666,0.2810521896967418,6.358666666666667,0.0807857248115865,-3.060666666666666,0.2016490350419097,5.7893333333333326,0.1564299630292525,2.939,0.0990353472251198,-0.4303333333333334,0.791209411807856,0.0573333333333333,0.3447525682766313,0.1216666666666666,0.1028121263924316,0.0767157366666666,0.0003025469345958,0.02505583,9.28597119314931e-05,0.0209483099999999,3.676714430030994e-05,4409.885666666666,25.76581619769367,888.752,0.0,1481.254,0.0,6779.891666666666,25.76581619769357,30.01733333333333,0.0385918817024152,2.9810000000000003,0.0,4.968,0.0,37.96633333333333,0.0385918817024163,26.369,0.7659902088147073,30.07333333333333,0.0015275252316501,41.158,0.0,97.6,0.7650313719057513,-0.3922171333333333,0.0002452898761329,-0.2847632,0.0003217526379067,0.1074539333333333,7.809483550993975e-05,-0.3384901666666666,0.0002833999705951,3031.007592666667,0.3045360065235574,83.09020733333334,0.0047687476692864,-656.0519449353138,0.0009780581251564,-653.4111324359221,0.0,-2.6408124993917377,0.0009780581252572,-4.317929299002009,0.0340888936796298,-2.6618815304716423,0.1078272855858101,-0.0206491540857939,0.2823541126337685,5.078063879676679,0.0907916489034029,0.0758876535642225,0.0003010262098356,0.0220561992425321,9.381840898315254e-05,0.0187593051643005,4.508169210273951e-05,-56.4470221133649,0.0011447753735382,632.9077525933516,0.1220688885145937,-2157.4352446484068,0.2519247246223703,924.9291021082188,0.132033734144729,-0.3327373773574956,0.0002791045593259,0.0179035230196123,0.0008390788012884,0.350640900377108,0.0011172699597619,9.54142979652164,2.923971961506666,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=C],"InChI=1S/C5H4F3N3/c6-5(7,8)3-1-4(9)11-2-10-3/h1-2H,(H2,9,10,11)",[H]c1nc(N([H])[H])c([H])c(C(F)(F)F)n1
542173,[H]c1nc(N([H])[H])c([H])c(C([H])([H])[H])c1[H],108.068748256,0.0,16.0,0.0,8.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-22.766675730089,7.368077119874758e-05,-19.119288662236,0.0,-3.647387067853002,7.368077119781004e-05,-22.629243801614,6.81732238997149e-05,-22.669723534720333,8.133287140414136e-05,-0.6126666666666667,0.221211060603518,-2.1180000000000003,0.1681992865621017,0.1303333333333333,0.965901306207489,2.356666666666667,0.0242143208315521,2.341333333333333,1.2105182085922266,-5.881333333333333,0.6268822324275379,0.807,0.5578064180340703,-1.228,2.930509853250796,1.485,1.4716738769170294,-3.148333333333333,1.759177743530577,0.1308097333333333,0.0002856550775556,0.0609981433333333,7.446552580445439e-05,0.0419485966666666,6.330974121991848e-06,3078.613666666666,14.081687126666596,888.752,0.0,1481.254,0.0,5448.62,14.081979583851318,23.176,0.0230651251893399,2.9810000000000003,0.0,4.968,0.0,31.125,0.023065125189343,17.294666666666668,0.1092260652652714,27.969000000000005,0.0009999999999976,39.933,0.0,85.197,0.1090000000000091,-0.3567422666666666,0.0001462052096655,-0.2258623999999999,0.0005032796737402,0.1308799,0.0003823106982546,-0.2913023333333333,0.0003174643024551,2832.090778333333,0.0939524583730824,83.826589,0.0014637858449914,-342.6089727729913,8.899727723172053e-05,-339.853372322936,0.0,-2.755600450055264,8.899727723067323e-05,-0.7336464360685002,0.196908070662598,-1.938424292798492,0.1497066414643159,0.1520016508797661,0.8625355405747493,2.2034752980792374,0.0210438253027681,0.1273235285840084,0.0003206444705375,0.0584445535756949,7.80981350885562e-05,0.0403908083114233,4.492122649342194e-06,-33.91794465509541,0.0003412515710295,349.876066844844,0.0093757351289906,-1155.3689686104865,0.0202783736094531,496.8088831229017,0.0111278049829318,-0.2851747247058879,0.0002030042743674,0.0594718758371017,0.0016899619696294,0.3446466005429896,0.0015640481368477,9.378316506015508,3.56142531086,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][=C][H],"InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",[H]c1nc(N([H])[H])c([H])c(C([H])([H])[H])c1[H]
542176,[H]c1nc(N([H])[H])c([H])c(Cl)c1[H],128.01412584,0.0,13.0,0.0,8.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-23.649148806428,1.014294265799572e-06,-20.628069134023995,0.0,-3.021079672404005,1.0142942663397074e-06,-23.549035590116,2.108818738481591e-05,-23.588676257294665,5.506980149277453e-05,2.218,0.0240208242989287,0.366,0.0217944947177033,-0.2323333333333333,0.7027064346747746,2.332333333333333,0.0142243921955681,6.057,0.0541479454827234,6.767,0.077504838558634,-3.772,0.1089724735885169,-0.681,2.352635330857717,-0.0913333333333333,0.083644087258654,-2.284666666666667,0.058045958802774,0.1240577666666666,1.0519188815362803e-05,0.0398702433333333,3.1657911070256662e-06,0.0301820633333333,1.4809568978644229e-06,2694.802666666667,11.789766805722891,888.752,0.0,1481.254,0.0,5064.809,11.78991607264467,21.200666666666667,0.0423595719210363,2.9810000000000003,0.0,4.968,0.0,29.149666666666672,0.0423595719210363,14.211,0.0721110255092804,28.771,0.0,40.448,0.0,83.43066666666667,0.0716961179795161,-0.3763920333333333,0.0001341869715484,-0.2470309999999999,0.0001397536761591,0.1293609999999999,8.883130078969107e-06,-0.3117115333333333,0.0001369665774316,2859.6177903333337,0.0307598180315583,84.50259799999999,0.0005420996218475,-762.7825831714513,2.6551233013748264e-06,-760.5364441146494,0.0,-2.246139056801894,2.6551232771107824e-06,1.767266639239223,0.0211998999483535,0.5346364023373629,0.0189337935710464,-0.2067307655328148,0.6443385949667346,1.931064880256,0.013053392594111,0.1239473998953793,1.661584084272861e-05,0.0346918212757605,4.26128771906524e-06,0.0271176085529053,2.222181740514956e-06,-50.20556875443808,0.000137341131228,403.1063392478238,0.0052074849597769,-1843.9615253774464,0.0100649201126883,728.2833629109554,0.0056210109373678,-0.2986404766760411,0.0002410979159062,0.0436835861183141,0.0001260678187325,0.3423240627943554,0.0001151912970043,9.315117002322324,3.5200939153999995,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][O][H],"InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)",[H]c1nc(N([H])[H])c([H])c(Cl)c1[H]
542221,[H]c1nc(N([H])[H])c([H])c(OC([H])([H])[H])c1[H],124.063662876,0.0,17.0,0.0,9.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-26.83123803694433,2.9390886547299184e-05,-22.886895612612005,0.0,-3.944342424332336,2.939088654694532e-05,-26.688853037606663,2.7147149410806423e-05,-26.730978116404668,4.214813886350506e-05,-1.2756666666666667,0.0255016339345802,2.280666666666667,1.357041758139127,-0.4656666666666667,0.8447498643582806,2.8216666666666668,1.0874421057386612,0.0376666666666666,1.1616291720395686,4.546333333333333,4.564623350653736,3.467,1.4123639757512934,0.2163333333333333,2.998899186923984,0.1916666666666665,2.9590245577442125,-3.505333333333333,0.2850707514518691,0.1113656333333333,0.0158432201279706,0.0413984633333333,0.0029644183039229,0.0301917933333333,0.0005557439037302,3524.643,12.830031800428342,888.752,0.0,1481.254,0.0,5894.649,12.830031800428188,26.496,0.050714889332423,2.9810000000000003,0.0,4.968,0.0,34.44533333333334,0.0509345985881245,19.466,0.1035229443167058,28.849,0.0450333209967899,40.344,0.0,88.65966666666667,0.0716542624924139,-0.3606793666666666,0.0001467872723819,-0.2217156333333333,0.0008831053296936,0.1389637666666666,0.0008040411826102,-0.2911975,0.0004889806131126,3236.8292676666665,0.2357953759033553,88.78956533333333,0.0033954416992921,-417.7366230481016,8.106324888866759e-05,-414.8300517744409,0.0,-2.9065712736604987,8.106324889848081e-05,-1.5362594549406878,0.0204941304877969,2.0475400518149462,1.2568462562856113,-0.4941184822044278,0.7473170337439728,2.767290743929514,0.9201727309565768,0.1082940934887276,0.0179562658323735,0.040854757656409,0.003084529955008,0.0296525247298595,0.0004233072930364,-39.97403518931879,0.0002324207258536,432.88564351312266,0.6384374035703246,-1424.1437242676104,1.2497349051458086,613.503040136189,0.6111574266075022,-0.2864369232838798,0.0004270217475721,0.068627602279346,0.0025055713305644,0.3550645255632259,0.0021721528072401,9.661802830911164,3.781398640273333,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][#Branch2][O][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][#C][H],"InChI=1S/C6H8N2O/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",[H]c1nc(N([H])[H])c([H])c(OC([H])([H])[H])c1[H]
542447,[H]c1nc(N([H])[H])c([H])c([H])c1C([H])([H])[H],108.068748256,0.0,16.0,0.0,8.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,-22.765383526428334,7.617742082918221e-05,-19.119288662236,0.0,-3.646094864192335,7.617742082948611e-05,-22.628247671045667,0.0004745021162523,-22.668124999884668,0.0007562913491395,0.7046666666666667,0.1001665280087781,1.2493333333333334,0.8337951387081443,-0.6293333333333334,0.9355353191266128,1.8726666666666667,0.0466082968293558,8.322333333333333,0.5376256442296378,2.162666666666667,2.5037264893221334,-4.1690000000000005,0.1115840490392783,0.7873333333333336,2.6175038363550365,-0.1966666666666666,0.2464027867807775,-4.153333333333333,0.6366634380371887,0.1885638666666666,3.229803915611402e-05,0.0510574666666666,2.46609678101261e-06,0.0405054233333333,2.4021101834267573e-06,2910.999333333333,324.4175557985932,888.752,0.0,1481.254,0.0,5281.005666666667,324.4178612381462,22.52433333333333,1.147845953659866,2.9810000000000003,0.0,4.968,0.0,30.473333333333333,1.1478459536598682,16.17833333333333,2.5896139351905987,27.81733333333333,0.0005773502691903,39.933,0.0,83.92899999999999,2.5892856157635458,-0.3567016,0.0001202923106437,-0.2286370666666666,9.941762083926157e-05,0.1280645333333333,0.0002044986634023,-0.2926693333333333,4.149220810382459e-05,2832.749987333333,0.0171663233492712,83.83746666666667,0.0001857049631307,-342.6068448274479,0.0002079749981272,-339.853372322936,0.0,-2.7534725045118384,0.000207974998044,0.570713197816315,0.0993727483631766,1.2867429787626157,0.7751220663538851,-0.7128057521965233,0.878093761148834,1.846144192667743,0.0602899322840931,0.1856240109401583,0.0003297060186411,0.0496143165493161,6.359273675795207e-06,0.0394674314747409,1.917153613849314e-05,-33.91762878870446,7.966848252400701e-05,349.0410911525514,0.0088258190629853,-1153.7231715588705,0.0165543277560048,495.9998295521861,0.0076571483969478,-0.279100293985352,0.0003747391248925,0.0558701938993723,0.0003472548329372,0.3349704878847244,4.614529850150527e-05,9.11501593402639,3.484815242346667,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][O][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)",[H]c1nc(N([H])[H])c([H])c([H])c1C([H])([H])[H]
542488,[H]c1nc(N([H])[H])c([H])c([H])c1[H],94.053098192,0.0,13.0,0.0,7.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-19.59487088053733,1.8385151170013965e-06,-16.539026762998994,0.0,-3.055844117538337,1.8385151186262155e-06,-19.486543419984667,7.904082451356451e-06,-19.522555112036333,5.8211915322798585e-06,1.381,0.0101488915650921,1.4046666666666667,0.0539845656955146,0.166,0.8771983812114567,2.103,0.0060827625302982,6.920000000000001,0.0574195088798217,0.0309999999999999,0.1586064311432547,-3.079,0.0672011904656457,0.6306666666666666,2.494777812418038,-0.1856666666666666,0.4954617375068769,-3.841,0.0157162336455016,0.1949609999999999,6.179805822165555e-06,0.09247928,7.998574873057122e-06,0.0627786866666666,4.543141350793193e-06,1916.7203333333332,1.953483128499725,888.752,0.0,1481.254,0.0,4286.727333333333,1.9534831284992653,17.18433333333333,0.010016652800881,2.9810000000000003,0.0,4.968,0.0,25.133333333333336,0.0100166528008758,9.515333333333333,0.0117189305541639,26.758333333333336,0.0005773502691877,39.519,0.0,75.79299999999999,0.0115325625946673,-0.3596170666666666,5.1052260805335206e-05,-0.231841,5.460686769995332e-05,0.1277760666666666,2.3386819649773858e-05,-0.2957290666666667,5.154418816249619e-05,2065.9603466666667,0.030517705390959,72.31427733333334,0.0005920813570197,-303.32906221416243,9.255156114630202e-06,-301.0502873203158,0.0,-2.2787748938466166,9.25515611526675e-06,1.0958717705124814,0.0099032375696306,1.5024679760552069,0.0484102525531516,0.1373274595352128,0.7882118993960753,1.9730662234617256,0.0063105624070315,0.190410347063447,3.222671985527305e-05,0.0924398976426844,9.663274122500571e-06,0.0623118218640658,9.071527403386747e-06,-29.726627493315373,0.0002014312358268,277.19399727672334,0.0089384534510408,-958.181785766842,0.0174385117097737,407.3900843967159,0.0086686767329262,-0.2878892761386691,7.050104697325109e-05,0.055049174296114,4.371408973011804e-05,0.3429384504347831,2.976474328896668e-05,9.33183535016106,3.476965660493332,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][O][H],"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",[H]c1nc(N([H])[H])c([H])c([H])c1[H]
545131,[H]c1nc(N([H])[H])c2c([H])c([H])c([H])n2n1,134.05924619200002,0.0,16.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.59382004997333,4.2473835726465634e-06,-23.543971456922,0.0,-4.04984859305134,4.247383572847809e-06,-27.466902572858004,3.3904852267048993e-05,-27.508036368396333,0.0003521765053484,2.203333333333333,0.0351330803279948,-2.546666666666667,0.1186816469945263,-0.4433333333333333,0.3379072851143244,3.409333333333334,0.0170098010962308,6.089,0.1654478769884946,-2.9873333333333334,0.3699382831410306,-3.945,0.1247116674573796,-0.0386666666666667,1.005550761191763,-0.7586666666666667,0.2067808824174356,-2.143666666666667,0.057134344604041,0.08123269,4.009950124374795e-06,0.05211528,3.893854131832557e-06,0.03174962,1.7827787299607892e-06,3158.2563333333333,63.93695348023177,888.752,0.0,1481.254,0.0,5528.262333333333,63.93695348023179,25.143,0.0858603517346635,2.9810000000000003,0.0,4.968,0.0,33.092000000000006,0.0858603517346637,17.122333333333334,0.6740009891189572,28.876,0.0,40.575,0.0,86.57333333333334,0.6740009891189501,-0.3685971666666667,0.0001534446588622,-0.2524528666666666,0.0003484297681503,0.1161442999999999,0.0001949855379252,-0.3105249666666667,0.0002509371302404,3593.604077666667,0.0797398555951612,94.632174,0.0011102067375028,-450.7550990144755,2.3935204151918688e-05,-447.8932201288092,0.0,-2.861878885666215,2.393520413574265e-05,2.0265180785178853,0.0336203976462438,-2.5553178976562223,0.1051551181908344,-0.4644444758667898,0.2937905163336614,3.3041814899571658,0.0166867417942912,0.0783209848072674,4.996222290855043e-07,0.0519000819912872,3.11077795880034e-06,0.0312182493987342,2.206340562016935e-06,-43.17770510173309,0.0002811427510679,504.56505315320527,0.0086347357383655,-1609.718959681007,0.0160865445176326,697.5839784286877,0.0082780444403083,-0.2881867298810065,0.0001536407153822,0.037049924720219,0.0003427413624855,0.3252366546012255,0.0002022395385113,8.850144703015788,3.16044900502,[H][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][Branch2][N][=Ring1][#C],"InChI=1S/C6H6N4/c7-6-5-2-1-3-10(5)9-4-8-6/h1-4H,(H2,7,8,9)",[H]c1nc(N([H])[H])c2c([H])c([H])c([H])n2n1
545135,[H]c1nc(N([H])[H])c2c([H])c([H])sc2n1,151.02041816,0.0,15.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.416326587214,6.63723381794261e-07,-23.691121402109,0.0,-3.725205185105002,6.637233822090955e-07,-27.304194880096,1.3260306951719664e-05,-27.346378595173665,0.0001246687515114,2.185666666666666,0.0263881286440198,4.285,0.0304138126514912,-1.1726666666666663,0.0320052079095471,4.952000000000001,0.0111355287256603,-0.0346666666666666,0.0145716619962629,-0.3723333333333333,0.0047258156262526,-0.1563333333333333,0.0476480149988783,0.2709999999999999,0.0091651513899116,-1.108,0.0857146428563988,0.1906666666666666,0.0348185774168521,0.0745955166666666,7.375475125937011e-06,0.03786609,2.157382673520033e-06,0.0251186233333333,1.126114263002788e-06,3380.345333333333,25.744000103584074,888.752,0.0,1481.254,0.0,5750.3516666666665,25.743579089421907,26.171000000000003,0.0399499687108764,2.9810000000000003,0.0,4.968,0.0,34.12,0.0399499687108771,18.341,0.234360832905158,29.51033333333333,0.0005773502691877,40.932,0.0,88.783,0.2343608329051585,-0.3680935333333333,7.337072531556242e-05,-0.2609306333333333,0.0001134929219525,0.1071629,4.013427462905399e-05,-0.3145121,9.348277916282154e-05,4282.349405666667,0.0230897175888485,104.97569233333331,0.0002429245424691,-793.5551948288544,6.718174770292143e-06,-790.8402392775173,0.0,-2.714955551337122,6.718174751390401e-06,2.4347090568216534,0.0210407212725915,3.539780398707468,0.0314812470010135,-1.0110810950239957,0.0308740557093915,4.413804751954196,0.00927741111828,0.0675073826906451,3.4719676232631917e-06,0.0353875307382934,1.9239127594762457e-06,0.0232200873928673,8.909002712984332e-07,-56.906041089457005,0.0002416134126146,574.3256355472097,0.0160067707994206,-2224.506826859151,0.0338918748645245,913.5388558206574,0.0181556907075937,-0.2956808443807222,0.0001179878692191,0.0314470420522475,0.0001156584992236,0.3271278864329697,6.210963010410624e-06,8.901607768882112,2.91605253706,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][C][Branch1][C][H][=C][Branch1][C][H][S][C][Ring1][#Branch1][=N][Ring1][=C],"InChI=1S/C6H5N3S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H,(H2,7,8,9)",[H]c1nc(N([H])[H])c2c([H])c([H])sc2n1
545179,[H]c1nc(N([H])[H])c2c([H])nn([H])c2n1,135.05449516,0.0,15.0,0.0,10.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-27.87542720948,5.863274222918534e-06,-23.96301648289999,0.0,-3.912410726580005,5.863274222326436e-06,-27.759701822253664,2.8583862841713928e-05,-27.800630653094668,0.0003236139790117,-2.0036666666666667,0.0342977161533145,-2.063,0.0052915026221291,0.227,0.2451468947386443,2.891666666666667,0.0150443787951956,7.069,0.1369196844869288,8.481,0.0459020696701138,-6.271999999999999,0.0439658958739611,-0.7440000000000001,0.7032702183371623,-0.9253333333333332,0.3032908395143733,-0.7966666666666667,0.1016579231212862,0.0817108266666666,2.5671449770779443e-06,0.0504166166666666,4.480372008365605e-06,0.03118047,8.277680834636327e-07,3078.138666666667,57.13760761821719,888.752,0.0,1481.254,0.0,5448.145,57.1373020364106,24.260666666666665,0.0688210239195345,2.9810000000000003,0.0,4.968,0.0,32.209666666666664,0.0688210239195352,16.624333333333336,0.6208843155800673,28.921000000000003,0.0,40.597,0.0,86.142,0.621159399832275,-0.3674000333333333,0.0001115267830314,-0.2588931666666667,0.000221782558677,0.1085068999999999,0.00011033168176,-0.3131466333333333,0.0001666239578611,3303.000927,0.0501236711246208,89.86251233333333,0.0007382346058844,-466.8045039913433,2.631165957938493e-05,-464.1150445277842,0.0,-2.68945946355916,2.6311659520436903e-05,-1.843784734162488,0.0301099951826545,-1.9350110468092352,0.0068644600721451,0.2008599219250325,0.2130287191971987,2.686057522022235,0.0144692282670464,0.0798180935650416,6.001413394722437e-06,0.0500048981008956,5.931842969730834e-06,0.0307466382853563,1.0400200228568551e-06,-44.043968024072136,0.0001438147848045,503.32099866155824,0.0045891545445103,-1629.9301456064795,0.0118906156169223,703.8551792148158,0.0075675874931848,-0.3050046412784414,0.0001918100020594,0.0355349591187141,0.0002342480819958,0.3405396003971557,4.942083623866536e-05,9.266559282247163,2.952624658659999,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][C][Branch1][C][H][=N][N][Branch1][C][H][C][Ring1][#Branch1][=N][Ring1][=C],"InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)",[H]c1nc(N([H])[H])c2c([H])nn([H])c2n1
545215,[H]c1nc(N([H])[H])c2c(n1)nc(Br)n2[H],212.965007228,0.0,15.0,0.0,11.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.468232916082663,1.1789161333264355e-06,-27.617873090198003,0.0,-3.850359825884672,1.1789161339253162e-06,-31.361083454187,1.7159334830345924e-05,-31.406366083246667,6.197492815079819e-05,-3.126,0.0697208720542134,-6.15,0.077504838558635,1.0446666666666666,0.5479382568623342,6.992666666666668,0.0188767935130236,-12.555666666666667,0.3868453610079,1.692,0.3198108816159949,5.236000000000001,0.3109517647481681,1.856,1.568678105922308,-0.5710000000000001,1.7271152248764414,7.32,0.6937751797232294,0.07685788,1.192828990258412e-05,0.0137945833333333,9.885511283350916e-07,0.0116969533333333,6.017751518081449e-07,3925.384,15.050045714216417,888.752,0.0,1481.254,0.0,6295.390333333334,15.049591699887683,28.42633333333333,0.0488091521472494,2.9810000000000003,0.0,4.968,0.0,36.37533333333334,0.0488091521472508,22.09466666666667,0.0999616593166269,31.243666666666662,0.0005773502691903,41.967,0.0,95.30566666666668,0.099961659316631,-0.3762071,0.0001171878406661,-0.2768867666666666,0.0001865019392213,0.0993203333333333,7.026665876032477e-05,-0.3265469,0.0001517320335328,4775.877519666667,0.050083111008516,108.501818,0.0009551423977586,-3040.1144675677065,1.4601174768967185e-05,-3037.469723329889,0.0,-2.644744237817728,1.460117447678334e-05,-0.7784696046876519,0.0621693104489415,-6.815220053965301,0.0557763043840784,0.7762092248054732,0.4626146207921822,6.9139615026301895,0.0174046541013244,0.0729264576816415,7.851559528274806e-06,0.0098626059182803,5.48712803514133e-07,0.0086889969079212,4.470127612223766e-07,-112.34200976807766,0.000395399490356,822.3565301985113,0.0187804023915949,-5847.871115159422,0.0382471114087997,2097.7494800801546,0.0201253345694767,-0.3115071510576352,0.0002019791467221,0.0290687199354181,0.0001904255916291,0.3405758709930533,3.534733581609286e-05,9.267546255940372,2.702645318466666,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][C][=Branch1][Ring2][=N][Ring1][=Branch2][N][=C][Branch1][C][Br][N][Ring1][#Branch1][H],"InChI=1S/C5H4BrN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/h1H,(H3,7,8,9,10,11)",[H]c1nc(N([H])[H])c2c(n1)nc(Br)n2[H]
545222,[H]c1nc(N([H])[H])c2c(n1)nc([H])n2C([H])([H])[H],149.070145224,0.0,18.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.061284919410337,1.1501979381022264e-06,-26.543278382137,0.0,-4.518006537273337,1.1501979440549212e-06,-30.91640922702967,8.820107842684298e-06,-30.960257810017332,1.3626572645120824e-05,-5.964333333333333,0.0476899709932109,5.366333333333333,0.0639087891712347,0.3746666666666666,0.6351537871518467,8.049666666666667,0.0105987420637241,2.894666666666667,0.047003545965526,4.721333333333333,0.135710476137008,-5.770333333333333,0.7838063111083844,0.5710000000000001,0.0886397202161649,-1.925,3.149161952011996,2.876,0.7443393043498376,0.05875981,7.923237974460608e-06,0.0442072533333333,5.060536862161904e-06,0.0253601633333333,8.488423489276766e-07,3914.6683333333335,2.5179122965929817,888.752,0.0,1481.254,0.0,6284.674333333333,2.517912296592699,29.20866666666667,0.0136137185711067,2.9810000000000003,0.0,4.968,0.0,37.15766666666666,0.0136137185711076,21.811666666666667,0.0120554275466837,29.584,0.0,40.891,0.0,92.28733333333334,0.0120138808606269,-0.3570425333333333,6.653512856629667e-05,-0.2538941333333333,0.0001026005035725,0.1031484333333333,4.69069646570065e-05,-0.3054683333333333,8.322741936010657e-05,4249.966917000001,0.0507091324319736,101.129406,0.0007900436696679,-506.0870226546176,7.756506015048332e-06,-502.9181295304044,0.0,-3.168893124213279,7.756506006743637e-06,-5.882638654961859,0.0435000129881587,4.8034170271159455,0.0555533581427014,0.338146996558305,0.5434373978285555,7.615295135735028,0.0108043669688853,0.0543441655025534,8.101272854523922e-06,0.0418964654905762,8.842546036232407e-06,0.0237772580582981,1.8468740913881808e-06,-48.24002696926646,2.0654510756139245e-05,601.6614915718792,0.0030092512707277,-1878.056237070857,0.0052367754609036,818.5575325446586,0.0022500347370343,-0.3016365357667674,9.66797175254372e-05,0.0399906623509781,9.55009583138548e-05,0.3416271981177456,2.398280339984639e-05,9.296154338861225,2.8068132788066658,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][C][=Branch1][Ring2][=N][Ring1][=Branch2][N][=C][Branch1][C][H][N][Ring1][#Branch1][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)",[H]c1nc(N([H])[H])c2c(n1)nc([H])n2C([H])([H])[H]
545286,[H]c1nc(N([H])[H])c2nc(Br)n(C([H])([H])[H])c2n1,226.980657292,0.0,18.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.654133137519004,1.0651355461774753e-05,-30.198134989434998,0.0,-4.455998148084007,1.0651355465122811e-05,-34.517726987964004,1.877883405178479e-05,-34.567492167319,0.0001324172086375,-1.231,0.0017320508075689,0.305,0.0173205080756887,0.0576666666666666,0.0999266397580411,1.272333333333333,0.0040414518843273,4.757000000000001,0.2257144213381146,17.677666666666667,0.6553413868613311,-7.557666666666666,0.9777629228669568,4.089333333333333,2.5765217509917,-2.148333333333333,1.5999044763151749,2.800666666666667,0.8726971601496899,0.0535022933333333,4.785732267200819e-06,0.0137414333333333,1.225329887554242e-06,0.010956,5.532630477437293e-07,5158.214,20.83995832529437,888.752,0.0,1481.254,0.0,7528.220333333334,20.839684842466923,34.032999999999994,0.021633307652783,2.9810000000000003,0.0,4.968,0.0,41.982,0.0216333076527835,30.911,0.2392759912736775,31.672,0.0,42.156000000000006,0.0,104.73966666666666,0.2395419239576538,-0.3735130666666666,4.712752203683349e-05,-0.2631275999999999,9.28182632890714e-05,0.1103854666666666,4.659102202497201e-05,-0.3183203333333333,6.982673795433764e-05,5913.578388000001,0.1627798261084309,120.089467,0.0029047299358089,-3079.402974547295,1.6005744521261086e-05,-3076.272808332508,0.0,-3.130166214787399,1.6005744946365374e-05,0.885269576694998,0.0053184933831248,-0.7419295991673645,0.0730539158863654,-0.1441535765486003,0.2664673592339419,1.1856786020784291,0.0056924648907379,0.0503750087420827,4.30185596753223e-06,0.0112392662377278,8.099157331469748e-07,0.0092051177436148,4.838459716978228e-07,-116.53389759588416,0.000118225125287,959.2595556383848,0.0077793030259523,-6173.761601674919,0.0162695253266766,2251.6429217914856,0.0087128032835235,-0.2951828234695484,7.419362035570631e-05,0.042008823355155,8.81706397544851e-05,0.3371916468247035,2.2812590355561312e-05,9.17545677840574,3.003743087653332,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][N][=C][Branch1][C][Br][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Ring1][#Branch2][=N][Ring1][P],"InChI=1S/C6H6BrN5/c1-12-5-3(11-6(12)7)4(8)9-2-10-5/h2H,1H3,(H2,8,9,10)",[H]c1nc(N([H])[H])c2nc(Br)n(C([H])([H])[H])c2n1
545294,[H]c1nc(N([H])[H])c2nc(C(F)(F)F)n([H])c2n1,203.041879788,0.0,18.0,0.0,14.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-43.74382515868,6.658675666931751e-05,-39.220849983043,0.0,-4.522975175636996,6.658675666796e-05,-43.62073848407767,4.731916646521509e-05,-43.67102026994467,4.054236359589324e-05,-2.1910000000000003,0.0209523268397571,-0.4743333333333333,0.06823733093647,-0.248,0.0805791536316931,2.257,0.0364965751817893,-4.5183333333333335,0.5188471194227963,15.577,0.4028548125565831,3.571,0.1510860681863158,-4.111666666666667,1.9184322592505925,1.9186666666666667,0.3365966923980883,0.9473333333333332,0.4506820756734544,0.0546848233333333,2.7354360408046468e-05,0.0140293966666666,1.7437411887476398e-06,0.0118529133333333,1.893576862272876e-06,5465.915666666667,13.5280315394863,888.752,0.0,1481.254,0.0,7835.922,13.52752464422101,37.550666666666665,0.0360739980225843,2.9810000000000003,0.0,4.968,0.0,45.49966666666666,0.0360739980225829,32.46366666666667,0.1093678807206811,31.551666666666662,0.0005773502691913,41.81100000000001,0.0,105.827,0.1085725563851193,-0.3825753666666666,7.332764371861254e-05,-0.2818905666666667,0.0001815841769905,0.1006847999999999,0.000109014998968,-0.3322329666666666,0.0001273412868371,4809.605267666667,0.2018998657760575,104.813261,0.0039860190666924,-803.5261777304827,0.0001576524580368,-800.2540652444155,0.0,-3.27211248606712,0.0001576524580589,-0.8226150828075749,0.0225665307933603,-0.5862255548573428,0.0652334433359676,-0.0313328671870691,0.0866683135787445,1.0136436607253965,0.0554294770103121,0.0545937982619905,2.775923261128696e-05,0.0130557183874892,1.16774533829777e-06,0.0111465533678021,1.4588499193595037e-06,-69.90698873752375,0.0003417589592477,909.7191987540016,0.0276583274022498,-2907.854696464415,0.0602735512910282,1264.5252631816168,0.0330966428362365,-0.3113199281688948,0.0002879582975088,0.020808542131807,5.634611999789647e-05,0.3321284703007019,0.000330473807155,9.03768065674052,2.739774366719999,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][H][C][Ring1][#Branch2][=N][Ring1][P],"InChI=1S/C6H4F3N5/c7-6(8,9)5-13-2-3(10)11-1-12-4(2)14-5/h1H,(H3,10,11,12,13,14)",[H]c1nc(N([H])[H])c2nc(C(F)(F)F)n([H])c2n1
545311,[H]c1nc(N([H])[H])c2nc(SC([H])([H])[H])n([H])c2n1,181.042216224,0.0,19.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.30998199309567,0.0036578090243575,-29.68973525253899,0.0,-4.6202467405566745,0.0036578090243596,-34.162913879333,0.0035530389537439,-34.21323841688133,0.0032338939716904,2.3123333333333336,0.0946484724300046,0.7013333333333334,1.7960290457933394,0.1456666666666666,0.3744867598905645,2.793333333333333,0.6770246179669788,2.877,7.198276113070406,-13.651333333333334,8.842597827184798,-0.7520000000000001,5.864745859796485,-1.234,4.4918400461280905,0.2843333333333334,1.6610100340856864,-2.125666666666667,1.4214842008736273,0.0667660133333333,0.0030475864325779,0.01749637,0.0005240619036907,0.0138973533333333,0.0001856573743036,5415.511333333333,44.7026179360153,888.752,0.0,1481.254,0.0,7785.518,44.70248131815508,35.899,0.0590254182534928,2.9810000000000003,0.0,4.968,0.0,43.848000000000006,0.0590254182534982,33.46866666666667,1.4567300138781167,30.977000000000004,0.0034641016151383,41.471,0.0,105.917,1.455442544382979,-0.3608448,0.0002544358661824,-0.2477469666666666,0.0002476480230758,0.1130978333333333,0.0001848390200507,-0.3042958666666666,0.0002334040345266,5895.497015333333,3.4375069959413,120.74704233333334,0.0390554375898307,-904.1659684297898,0.0028848561628556,-900.8900580807071,0.0,-3.275910349082475,0.0028848561627248,2.7931164802456805,0.1508579344689287,0.6155793737064008,1.1264799130592318,0.1023262661578147,0.1838496778223166,3.0072390271853524,0.2159824494290076,0.0626007998230263,0.0040368493323151,0.017418583506298,0.0005054113135673,0.0137722052506385,0.00012770396998,-67.02534788399883,0.0029612184799236,766.980756506989,1.374118933541885,-2758.3335492707847,2.8519423037967497,1154.221471380249,1.4776472075122036,-0.2786283901714394,0.0009754960538693,0.052162868962487,0.0002448366281236,0.3307912591339265,0.0011028972195672,9.001293268796928,3.077550381966666,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][N][=C][Branch1][#Branch2][S][C][Branch1][C][H][Branch1][C][H][H][N][Branch1][C][H][C][Ring1][O][=N][Ring2][Ring1][C],"InChI=1S/C6H7N5S/c1-12-6-10-3-4(7)8-2-9-5(3)11-6/h2H,1H3,(H3,7,8,9,10,11)",[H]c1nc(N([H])[H])c2nc(SC([H])([H])[H])n([H])c2n1
545368,[H]c1nc(N([H])[H])c2nc([H])c([H])n2c1[H],134.05924619200002,0.0,16.0,0.0,10.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.61473536579833,1.16470884256602e-06,-23.543971456922,0.0,-4.070763908876335,1.1647088408546837e-06,-27.487784792653333,3.1432030751100674e-05,-27.528572378169333,0.000239640470541,-0.2733333333333332,0.0011547005383791,0.6396666666666667,0.0125830573921179,0.5423333333333334,0.0570993286592175,0.8823333333333334,0.0430038757943203,1.8023333333333331,0.1886062918710119,-9.536333333333332,0.0320052079095469,0.483,0.2639905301331849,-1.715666666666667,0.1732983939144656,1.3833333333333335,0.1333504155724058,-2.285,0.0763740793725202,0.0801992133333333,2.509608203151486e-06,0.0532939133333333,5.437143858123433e-06,0.03202206,1.974867084133334e-06,3083.674333333334,45.08919108093792,888.752,0.0,1481.254,0.0,5453.680666666666,45.08975573601337,24.97366666666667,0.0652559065015066,2.9810000000000003,0.0,4.968,0.0,32.922666666666665,0.0652559065015051,16.412,0.4401397505338487,28.858,0.0,40.575,0.0,85.84466666666667,0.4403286651279121,-0.3698092,0.0002362703324583,-0.2439726666666667,0.0003251989134873,0.1258365333333333,8.898316320138682e-05,-0.3068909333333333,0.0002807505357667,3576.435371333333,0.1139506106271006,94.231399,0.0019938635861054,-450.78038187027454,4.455050354277483e-05,-447.8932201288092,0.0,-2.8871617414652637,4.455050347882324e-05,-0.6937217290041436,0.0028981771084937,0.6844030125585037,0.0153367605796041,0.5742426842417885,0.0521256973159612,1.1316472565188975,0.0337698999330053,0.0799313233269984,7.035093264442174e-06,0.0532762244552431,4.628174075853411e-06,0.0319739163170965,1.702876225416842e-06,-43.18470117653348,8.859023143525366e-05,505.2114309465766,0.0085762139650808,-1611.1155208323837,0.0170196942771148,698.3157571609405,0.0090831423239893,-0.2807747753781586,0.0002148286915316,0.0432188038929067,0.0002902342826428,0.3239935792710655,7.613308316074578e-05,8.816318882976672,3.424188243146666,[H][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][=N][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][#Branch1][C][=Ring1][=C][H],"InChI=1S/C6H6N4/c7-5-6-9-2-4-10(6)3-1-8-5/h1-4H,(H2,7,8)",[H]c1nc(N([H])[H])c2nc([H])c([H])n2c1[H]
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545463,[H]c1nc(N([H])[H])c2oc3c([H])c([H])c([H])nc3c2n1,186.054160812,0.0,20.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.10627066733867,1.256252412067823e-06,-32.691467521392994,0.0,-5.414803145945673,1.2562524105645838e-06,-37.955253940604,1.2242794196596031e-05,-38.002064705518,3.3951044400017294e-05,0.7156666666666668,0.014047538337137,-5.5553333333333335,0.0167729941672119,0.0886666666666667,0.4115936507446797,5.612000000000001,0.003464101615138,9.776333333333334,0.069787773523256,-2.1773333333333333,0.0663350083540609,-7.859000000000001,0.1165032188396524,-0.7066666666666667,1.99678399766558,-0.1913333333333332,0.980408248299316,-1.9173333333333336,0.0472475748936739,0.0591016233333333,3.398372159338452e-06,0.0179613666666666,1.049777754258173e-06,0.0137759466666666,4.705670338359449e-07,4646.692333333333,6.03220725218672,888.752,0.0,1481.254,0.0,7016.698666666666,6.031999861848198,35.319,0.0104403065089112,2.9810000000000003,0.0,4.968,0.0,43.268,0.0104403065089108,25.89,0.0457383865041165,31.08,0.0,41.552,0.0,98.52166666666666,0.0459383645043395,-0.3667812666666666,1.6954448777069296e-05,-0.2820529333333333,1.8628025481335648e-05,0.0847282999999999,6.000000000002531e-06,-0.3244170666666666,1.7528643225745977e-05,6303.169215333334,0.0183887288672087,125.24788266666668,0.0002860792430922,-640.1191957651847,1.6081011824711234e-05,-636.2641980921992,0.0,-3.854997672985405,1.6081011824721185e-05,0.3220640736016268,0.0131145783399769,-5.260908734646111,0.0143400097898954,0.1055481899078524,0.354089390867745,5.279759431645506,0.0026540453143044,0.0576320562327161,4.905526674065141e-05,0.0178649119757058,9.316411185536878e-06,0.0137019223930918,2.513131190267597e-06,-60.49487298070999,0.0001460220745338,830.550753347264,0.0062326321905502,-2515.6466305378062,0.0120320229982105,1105.4815037817325,0.0059154257863504,-0.3110595833569021,6.346075403752237e-05,-0.0006118515460936,1.3614646226890082e-05,0.3104477318108085,5.058590860217443e-05,8.447717409396635,2.30557566262,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][O][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][=C][Ring1][=Branch2][C][Ring1][N][=N][Ring2][Ring1][Ring1],"InChI=1S/C9H6N4O/c10-9-8-7(12-4-13-9)6-5(14-8)2-1-3-11-6/h1-4H,(H2,10,12,13)",[H]c1nc(N([H])[H])c2oc3c([H])c([H])c([H])nc3c2n1
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545562,[H]c1nc(N([H])[H])n([H])c1[H],83.04834715999998,0.0,11.0,0.0,6.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,-17.736550726074167,9.80747968897296e-07,-15.164775417612,0.0,-2.5717753084621684,9.807479691753627e-07,-17.6454060353265,3.120407484682238e-06,-17.67964355547733,1.1874039618096184e-05,1.6478333333333337,0.0645954074734935,-3.142666666666667,0.4934432760375465,-1.5365000000000002,0.9751438355442752,3.9936666666666665,0.0123881663964717,4.365833333333334,0.1353859913974362,0.5561666666666666,1.1134638596140725,-1.444,0.2080461487266708,-0.5965,2.7448999071004394,0.7181666666666667,0.2554348579710034,-2.921666666666667,0.2706907214269943,0.3068688999999999,1.805081715607234e-05,0.1273772333333333,1.1167751191110627e-05,0.0903040683333333,7.577554794711307e-06,1491.562,3.492325299853894,888.752,0.0,1481.254,0.0,3861.568,3.492325299853941,13.7855,0.011379806676741,2.9810000000000003,0.0,4.968,0.0,21.7345,0.0113798066767412,7.2825,0.0246961535466556,25.62833333333333,0.0005163977794961,39.148,0.0,72.05883333333334,0.0248065851472266,-0.3549681166666666,6.403768942324287e-05,-0.1796469333333333,9.65848573362668e-05,0.1753211999999999,3.989967418412984e-05,-0.2673075166666666,7.947951727751931e-05,1411.7607946666667,0.0224797951117226,58.75031333333334,0.000796714921829,-281.28311774553697,3.09365126391178e-05,-279.47401221532897,0.0,-1.809105530207992,3.09365126352623e-05,1.4707613200323524,0.063766030766599,-3.093411471134815,0.4514201667636335,-1.4828886054226569,0.883669447121706,3.841236588243064,0.0122531955545678,0.2959310062649657,8.820011876458056e-05,0.1272222884757311,1.2363082203418607e-05,0.0894191564676518,1.3457658234814131e-05,-26.864424204009893,0.0001122390947125,228.63950970349865,0.0049661822962865,-833.0962042309861,0.010180826017426,350.0414220189395,0.0052907278422422,-0.2697484422903393,0.0001102107286969,0.1192750741912395,6.75220594131802e-05,0.3890235164815789,0.0001321381567862,10.585874516386838,4.770735301679999,[H][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Branch1][C][H][C][=Ring1][=Branch2][H],"InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)",[H]c1nc(N([H])[H])n([H])c1[H]
547085,[H]c1nc(N([H])[H])nc([H])c1[H],95.04834716,0.0,12.0,0.0,7.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-19.875997331740333,3.4603527467848933e-07,-16.958071788976998,0.0,-2.9179255427633364,3.460352741062054e-07,-19.779579229876664,5.485257831058137e-06,-19.81592505508,4.26379765360736e-05,0.605,0.0398371685740842,-0.0686666666666666,0.0351330803279947,-0.066,0.4159278783635451,0.701,0.0052915026221291,8.865666666666668,0.2197096568959436,-1.27,0.1039374812086573,-5.728333333333333,0.067240860593343,0.5323333333333333,1.242548322333314,-0.213,0.3482944156887962,-3.1373333333333338,0.1527296085679963,0.2012737666666666,1.0697819092375072e-05,0.0972434966666666,5.678347764383524e-06,0.0655794966666666,1.6137327329317818e-06,1983.7383333333332,8.778404031105664,888.752,0.0,1481.254,0.0,4353.745,8.778852373745192,16.559666666666665,0.0138684293751438,2.9810000000000003,0.0,4.968,0.0,24.508666666666667,0.0138684293751438,10.312333333333331,0.0802142963151409,26.63366666666667,0.0005773502691885,39.55,0.0,76.49633333333333,0.0802142963151374,-0.3579617333333333,3.060724315139623e-05,-0.2533308,3.5288525047095975e-05,0.1046309,7.98999374217576e-06,-0.3056463,3.276156284429191e-05,1859.6648153333333,0.0126409020775945,67.80285833333333,0.000236992264289,-319.3571096994661,3.0810591704090423e-06,-317.2721117192907,0.0,-2.0849979801754066,3.081059163697759e-06,0.1877640097581504,0.0357874194196547,-0.0321248660294496,0.030791686250621,-0.084640677844865,0.3716982896762698,0.3700652507177115,0.011962996357761,0.2013448455450396,1.210334085080151e-05,0.0969118810536431,7.82907250984474e-06,0.0654416295640168,1.919263771561788e-06,-30.594081220834827,8.809802758257821e-05,281.4429793772037,0.0034668322796498,-989.0179016281644,0.0067055550927356,418.8157048408532,0.003396764168472,-0.3041261190146543,7.411432363266543e-05,0.0406633928879593,3.2877566357385845e-05,0.3447895119026138,4.574359434283086e-05,9.382205324186788,2.8471532722600004,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",[H]c1nc(N([H])[H])nc([H])c1[H]
547155,[H]c1nc(N([H])[H])nn1[H],84.04359612799998,0.0,10.0,0.0,6.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-18.003760152235667,5.562357646603995e-07,-15.58382044359,0.0,-2.419939708645668,5.562357643749059e-07,-17.924178332133,5.564552827242624e-06,-17.95797916922967,5.934393274499448e-06,-1.0463333333333331,0.0081445278152471,-0.5906666666666667,0.1741876382908194,-0.3313333333333333,1.2168493470160278,1.6003333333333334,0.0076376261582596,11.077333333333334,0.0558241285944832,1.3223333333333331,0.1542249439401204,-7.335,0.0589660919512218,-0.8556666666666667,2.573495936140824,-0.0913333333333333,0.604395841591695,-3.742333333333333,0.0917841671168474,0.3239514333333333,1.3219808369740268e-05,0.1298712,1.4209503861844718e-05,0.0928715866666666,5.650569292850541e-06,1340.438666666667,0.7161405821018185,888.752,0.0,1481.254,0.0,3710.445,0.7155634143806725,12.603666666666667,0.0075055534994664,2.9810000000000003,0.0,4.968,0.0,20.552666666666667,0.0075055534994636,6.429333333333333,0.0035118845842841,25.52733333333333,0.0005773502691885,39.183,0.0,71.14,0.0036055512754639,-0.3712692333333332,8.718545367972125e-05,-0.2169205666666666,5.321750964986626e-05,0.1543486333333332,3.5630651598528846e-05,-0.2940949,6.999464265212678e-05,1241.2994086666667,0.0125550482409667,54.19869566666667,0.0005918499246739,-297.2996590983921,5.410873142093049e-06,-295.6958366143038,0.0,-1.603822484088255,5.410873112959597e-06,-1.403562108676426,0.0068215774015892,-0.4338356926279084,0.1628740164093069,-0.2951186355957297,1.1012471202930558,1.7525628815906742,0.0068726616561098,0.3229780355340747,1.1365245595189368e-05,0.1295840667661043,1.6518587736539755e-05,0.0927986021670121,5.294826118248163e-06,-27.716280229758567,1.964953170061932e-05,231.1016396506404,0.0038732865356396,-860.402713516257,0.0083553183022781,359.7202731315188,0.0045440172625263,-0.2913078929988581,9.23080182753897e-05,0.0918780159523629,3.64712774329372e-05,0.383185908951221,5.6530133602636735e-05,10.427025042835258,4.200042401086665,[H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][Ring1][Branch2][H],"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",[H]c1nc(N([H])[H])nn1[H]
547195,[H]c1nc(N([H])[H])sc1C([H])([H])[H],114.025169192,0.0,13.0,0.0,7.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-20.711547325821,3.1459305162679084e-06,-17.892187262036,0.0,-2.8193600637850005,3.1459305170143643e-06,-20.606450845853,1.6423477658483647e-05,-20.646061602180332,2.3896124355202672e-05,0.6616666666666666,0.0318799832705936,-0.676,0.4272388090986117,0.773,0.5323823813763937,1.342666666666667,0.0028867513459481,10.489333333333336,0.1294076247109625,-3.0056666666666665,1.4319994180631963,-5.801666666666667,0.8280032206056527,3.7226666666666666,1.6155811132014797,0.8006666666666667,0.4495401353976453,-4.687666666666667,0.9242739492884848,0.1702729666666666,4.532486440502252e-05,0.0616749766666666,1.2435193337193322e-05,0.04569515,1.014311096262189e-05,2814.405,4.911128078150502,888.752,0.0,1481.254,0.0,5184.411666666667,4.911677140583964,20.834333333333333,0.0110151410945714,2.9810000000000003,0.0,4.968,0.0,28.78333333333333,0.0110151410945741,15.662,0.0851586754241748,27.611,0.0009999999999998,40.095,0.0,83.368,0.0846108740056504,-0.3639321,5.492731560889983e-05,-0.2313558999999999,3.660423472775045e-05,0.1325762333333333,1.876734753057733e-05,-0.2976439666666666,4.5750227686084986e-05,2593.720605,0.0488934868769566,80.88377666666668,0.0014856265793733,-663.3219681566903,2.9261759977490847e-05,-661.2241163666573,0.0,-2.0978517900330957,2.9261760004779846e-05,0.4985125185750731,0.0230549788334049,-1.137729706905411,0.3311831682962287,1.028546754221649,0.390782707739264,1.6661706129424487,0.0040304697966801,0.1603138629044854,0.0062541093517979,0.0578100069240117,0.0007770085214812,0.0440501109216769,0.0002351693842592,-44.76335347639747,0.0004108465035387,356.69050786325164,0.0401260169742894,-1615.834234130684,0.07830142615555,640.5895544925439,0.0385725643057258,-0.2770742024513828,4.9987111273117e-05,0.0733515421666591,7.112762514972235e-05,0.350425744618042,5.3808119731319074e-05,9.53557510709939,3.6075849157266666,[H][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][S][C][=Ring1][Branch2][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)",[H]c1nc(N([H])[H])sc1C([H])([H])[H]
547209,[H]c1nc(N([H])[H])sc1[H],100.009519128,0.0,10.0,0.0,6.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-17.541357561159,1.393089992723644e-07,-15.311925362798997,0.0,-2.2294321983600014,1.393090001605747e-07,-17.465533193413332,4.63124920692898e-06,-17.500933097673336,4.040395955929748e-06,1.5229999999999997,0.0017320508075689,-0.2513333333333333,0.0843109324662782,-0.2823333333333332,0.9044204405769108,1.7366666666666666,0.0011547005383793,9.134666666666666,0.0193993127026022,0.3003333333333333,0.2604617694275559,-5.901666666666666,0.0610437001936595,-0.6466666666666666,2.4445748778332264,-0.3343333333333333,0.3097907896199196,-3.233,0.0759736796528904,0.1778935,4.567701829147079e-05,0.1154905666666666,2.8921675838945286e-05,0.07010013,4.074751526155272e-06,1685.8673333333334,0.1572079302494929,888.752,0.0,1481.254,0.0,4055.874,0.1576927392113963,14.874333333333334,0.0005773502691899,2.9810000000000003,0.0,4.968,0.0,22.823666666666668,0.001154700538377,8.282333333333334,0.0015275252316512,26.518999999999995,0.0,39.704,0.0,74.50533333333333,0.0015275252316576,-0.3714046666666666,5.3295528267678927e-05,-0.2369032666666667,3.511471676282397e-05,0.1345014,5.458030780419711e-05,-0.304154,3.5921720448813106e-05,1865.2917343333336,0.0103288883397156,69.40401066666668,0.0002244868221742,-624.0422171115223,1.8368343950899925e-05,-622.421031364037,0.0,-1.6211857474851286,1.8368343963025377e-05,1.3841671008133485,0.0048622823068224,-0.9079334596324904,0.0861530290166818,-0.3460262133778218,0.9245445363492548,1.853324913477116,0.0015934795490695,0.1601141311042462,2.7260934764707225e-05,0.1147702765660765,3.226659242381009e-05,0.0669766263163898,8.09355210727878e-06,-40.57440930107938,9.5775549744065e-05,279.9875672759356,0.0049869879271704,-1410.5490696526413,0.0099400324353254,547.0962751175615,0.0050817837450516,-0.2856943071869118,6.089479316196623e-05,0.0696132348000402,2.695775054734772e-05,0.3553075419869522,6.822001607674133e-05,9.668415648023752,3.65997139596,[H][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][S][C][=Ring1][Branch2][H],"InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)",[H]c1nc(N([H])[H])sc1[H]
558912,[H]c1nc(N([H])c2nc(N([H])[H])nc([H])c2[H])sc1C#N,218.037465192,0.0,21.0,0.0,15.0,0.0,7.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-40.95848662723501,0.0029171717758856,-35.48866939261199,0.0,-5.4698172346230125,0.0029171717758842,-40.80520040151733,0.0028488953873921,-40.86017667218,0.0028016808471697,-4.798666666666667,0.2777846888029164,1.632,2.584504401234403,-0.8930000000000001,1.2360950610693338,5.620333333333334,0.7920077861570128,-21.03933333333333,13.00438350454697,1.6333333333333335,9.11873797920158,11.749333333333333,11.164800684890588,-2.909666666666667,3.2831884401193503,1.7986666666666666,2.708278481495825,9.290333333333333,2.03855864113185,0.0623564233333333,0.0045455075076093,0.0082611849999999,0.0001998101099644,0.007291824,9.04819174697351e-05,6742.988666666667,51.45522846449504,888.752,0.0,1481.254,0.0,9112.994666666666,51.45522846449322,44.163,0.1172859752911659,2.9810000000000003,0.0,4.968,0.0,52.112,0.1172859752911659,41.24966666666666,0.5533645573519634,32.431999999999995,0.0381051177665162,42.025,0.0,115.70733333333334,0.5611642659091338,-0.3753078333333333,0.004972585201214,-0.2925165,0.0013984784481714,0.0827913333333333,0.0035750703564172,-0.3339121666666667,0.0031852614905739,8392.686156000002,1.5988390181468104,145.20113466666666,0.0231387582712203,-1034.3514374593767,0.0061352537040062,-1030.506180991567,0.0,-3.84525646780988,0.0061352537040059,-4.600878512196961,0.3014126235546274,1.0486829155841637,2.4251821609668447,-0.8386971553123864,0.8855018372670014,5.22532258646651,0.5072722917742534,0.0617012314482326,0.0046333553475017,0.0079448669174579,0.0001126056377823,0.0070378148181049,2.7119031398378213e-05,-79.086294408114,0.0015288502403485,985.3337875785728,0.4678777205343001,-3367.324586020032,1.308550520075424,1426.735667048816,0.8486638108407215,-0.3047446919081565,0.0045901525615693,-0.0055285890504238,0.0027737524522408,0.2992161028577327,0.001816569165928,8.14208906130291,2.252868087866666,[H][C][N][=C][Branch2][Ring1][Branch2][N][Branch1][C][H][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Branch1][C][H][=C][Ring1][#Branch2][H][S][C][=Ring2][Ring1][C][C][#N],"InChI=1S/C8H6N6S/c9-3-5-4-12-8(15-5)14-6-1-2-11-7(10)13-6/h1-2,4H,(H3,10,11,12,13,14)",[H]c1nc(N([H])c2nc(N([H])[H])nc([H])c2[H])sc1C#N
559212,[H]c1nc(N([H])c2nc([H])c([H])c([H])c2[H])sc1Br,254.946580292,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.28678915987533,0.0059551285926071,-31.719536280009,0.0,-4.567252879866338,0.0059551285926075,-36.14784855524567,0.0058212797843282,-36.19934420924434,0.0054449806858796,-4.674666666666667,0.9954784444342996,1.2573333333333332,2.847798682023245,1.1913333333333334,0.9977937328593188,5.453666666666667,1.6659619843601878,-11.605,6.431717422275329,6.0376666666666665,6.2053232255325215,5.075,6.167853678549776,2.9363333333333337,2.241842620108141,-1.5373333333333334,1.606734680441464,6.53,0.582744369342167,0.0747514166666666,0.018027352381607,0.0067829373333333,0.0010373864670692,0.0061611373333333,0.0006855756160201,5460.991,109.11710637200714,888.752,0.0,1481.254,0.0,7830.997333333333,109.11712529357318,36.80133333333333,0.17734241831365,2.9810000000000003,0.0,4.968,0.0,44.75033333333334,0.1773424183136504,33.23333333333333,0.8409342027372508,32.64633333333333,0.0119303534454456,42.502,0.0,108.38166666666666,0.8297784844965136,-0.3795529666666666,0.0042640022306904,-0.2729421666666666,0.0028542398293299,0.1066108,0.0024768418681861,-0.3262475666666666,0.0034103538824194,8307.485924666667,3.1535356163856325,146.68161133333334,0.0336041906960217,-3444.168250498366,0.00809358685979,-3440.7961025862023,0.0,-3.372147912163655,0.0080935868597534,-2.791259171072378,1.6746586633079013,0.2665263585046886,1.9417940879461413,0.9042772564913618,0.929420514121088,3.346394982774152,1.9134135633106943,0.0722510929764973,0.0174153147720282,0.0048142126557248,0.000786389025963,0.0044796547720776,0.0005871868649562,-133.11433070952435,0.0122330033209293,1098.6241645768807,21.95672339414189,-6955.771992781948,44.21441757619175,2546.103334619717,22.2681232487909,-0.2808360809982367,0.0036746962163511,0.0272482573566824,0.0028388220581564,0.3080843383549193,0.0050116557768534,8.383406164711051,2.9010291231200003,[H][C][N][=C][Branch2][Ring1][#Branch1][N][Branch1][C][H][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][H][S][C][=Ring1][P][Br],"InChI=1S/C8H6BrN3S/c9-6-5-11-8(13-6)12-7-3-1-2-4-10-7/h1-5H,(H,10,11,12)",[H]c1nc(N([H])c2nc([H])c([H])c([H])c2[H])sc1Br
559213,[H]c1nc(N([H])c2nc([H])c([H])c([H])c2[H])sc1C#N,202.031317192,0.0,20.0,0.0,14.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.23163093574866,0.0057365314709887,-32.070317441418986,0.0,-5.161313494329673,0.0057365314709871,-37.08379320301767,0.0056137048586498,-37.135092032701,0.005241960836224,-5.971,0.8001874780324925,1.4386666666666663,1.6488669847302215,-1.100666666666667,3.160539405439099,6.797999999999999,1.5670995501243696,-15.564666666666668,8.841870069919223,0.6740000000000003,6.1169458882680985,10.296333333333331,3.1448806548632864,-0.2393333333333333,16.585796222471,2.176,0.5600883858820856,5.2683333333333335,5.697039786883478,0.0714848566666666,0.0132784626413313,0.010468901,0.0012817930922239,0.009070559,0.0007595792164817,5661.357,99.75235451356552,888.752,0.0,1481.254,0.0,8031.363333333334,99.75284954492928,38.636,0.1636429039097022,2.9810000000000003,0.0,4.968,0.0,46.585,0.1636429039096991,34.30866666666667,0.7660628781851632,31.860666666666663,0.0715565044795625,41.798,0.0,107.96766666666667,0.7893860483523484,-0.3860745999999999,0.0060295336295604,-0.2866059999999999,0.006101445773749,0.0994685999999999,0.007230533537022,-0.3363403,0.0048704112464965,7723.434710666667,1.534561842116757,140.631851,0.0199318131387935,-963.0073984304688,0.0075856682884632,-959.2594471909975,0.0,-3.747951239471263,0.0075856682885173,-6.159319467116251,0.8892830456112619,1.54967543404309,1.6025921448733549,-1.113149181864517,2.841355361946316,6.898085857370987,1.5568431174428925,0.0701108902040461,0.0126212931795514,0.0098150282277038,0.0013199716262664,0.00856745247529,0.0008194825878567,-73.14645063519555,0.012409498292195,878.6364799222479,14.325907447224592,-3057.341504741203,28.777377632627303,1288.8537007100203,14.460447308834194,-0.2980322183860446,0.0030620409114041,0.0025618630660553,0.0072211162845499,0.3005940814521,0.004556737026248,8.179585788025674,2.706679862039999,[H][C][N][=C][Branch2][Ring1][#Branch1][N][Branch1][C][H][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][H][S][C][=Ring1][P][C][#N],"InChI=1S/C9H6N4S/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8/h1-4,6H,(H,11,12,13)",[H]c1nc(N([H])c2nc([H])c([H])c([H])c2[H])sc1C#N
559228,[H]c1nc(N([H])c2nc([H])c([H])c([H])c2[H])sc1Cl,210.997095872,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-36.76077043427867,0.0025138809432665,-32.15372204373599,0.0,-4.607048390542677,0.0025138809432671,-36.621484455263335,0.0024534174873106,-36.67147727126866,0.0022074443515195,-3.2616666666666667,1.3452272422655338,1.68,0.7251034408965387,1.6096666666666666,1.1800526824397854,4.059666666666667,1.756876869144031,-0.0696666666666666,1.105687267419379,-0.5709999999999998,2.9877421240796536,0.0553333333333333,0.3892304373161653,0.9386666666666666,3.063955830839168,-0.7016666666666665,0.3436514707277321,0.0143333333333334,1.4270099275524797,0.0639041,0.0046278309568198,0.0106559193333333,0.0009145689280755,0.0091158023333333,0.000590775008958,5234.155666666667,59.4218970526301,888.752,0.0,1481.254,0.0,7604.162333333334,59.42218281360349,36.311,0.026851443164194,2.9810000000000003,0.0,4.968,0.0,44.26,0.026851443164194,31.34766666666667,0.4350475069843899,31.936666666666664,0.082561088494115,41.934,0.0,105.219,0.5178986387315532,-0.3745045333333333,0.0035885257827321,-0.2666493333333333,0.0034496867978604,0.1078551999999999,0.0001399347347872,-0.3205769333333333,0.0035190956470851,7671.324303999999,1.0377593243367045,140.1104366666667,0.0165885552816761,-1330.3213920618975,0.00083054939132,-1326.927580578432,0.0,-3.393811483465697,0.0008305493913908,-3.4020882965336234,1.4426388968835553,1.7615501180422035,0.3412258106466586,1.3134377831106538,0.510710958497555,4.099026437744464,1.3634569031042094,0.0621090926074236,0.0061098035102726,0.0091839732569321,0.0006575153538504,0.007985930552064,0.0004090748516811,-85.3131901869548,0.0134547474334936,923.0875544758248,13.07365496076175,-3657.934382544732,26.610219371632027,1489.8478372593129,13.549342082364351,-0.2788934165621173,0.0040728826187334,0.0250520343109703,0.0012219890935209,0.3039454508730878,0.0028513148827014,8.27078124188794,2.934890989279998,[H][C][N][=C][Branch2][Ring1][#Branch1][N][Branch1][C][H][C][=N][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][H][S][C][=Ring1][P][Cl],"InChI=1S/C8H6ClN3S/c9-6-5-11-8(13-6)12-7-3-1-2-4-10-7/h1-5H,(H,10,11,12)",[H]c1nc(N([H])c2nc([H])c([H])c([H])c2[H])sc1Cl
568439,[H]c1nc(OC([H])(F)F)c([H])c([H])c1C(=O)N([H])[H],188.03973387200003,0.0,19.0,0.0,13.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.50032235936033,0.0049890725897014,-36.89951333495701,0.0,-4.6008090244033255,0.0049890725897027,-41.360937133058336,0.0049521049460526,-41.41248313659734,0.0050450672312253,-1.7323333333333333,1.6723894084014443,2.1333333333333333,2.6713016178135582,0.5546666666666668,2.907841180899214,4.163333333333333,2.045557218298557,1.3336666666666666,14.955613071129292,5.601333333333334,14.95603477975808,-1.6203333333333336,11.803129344937863,7.721333333333334,8.864678749584407,-0.6406666666666668,4.728913758288824,0.2869999999999999,8.054852388467463,0.0835160866666666,0.0093321387347506,0.0118072733333333,0.0010707279868077,0.01084313,0.0008734436594881,5700.119333333333,37.530444845928464,888.752,0.0,1481.254,0.0,8070.125666666667,37.53040253359022,37.42733333333334,0.0381750354725884,2.9810000000000003,0.0,4.968,0.0,45.37633333333334,0.0381750354725901,35.505,0.6551099144418399,31.4,0.0602245796996559,41.583,0.0,108.488,0.7085132320571098,-0.4019727333333333,0.0045642942941196,-0.2841738333333333,0.0046329094749771,0.1177989333333332,0.0019646339234914,-0.3430732666666666,0.004492620055528,4711.203387333334,5.466572193252963,104.77273066666667,0.0765892761771058,-729.2458420844982,0.002743305056663,-725.8287878725818,0.0,-3.4170542119164797,0.0027433050565841,-1.4098995641733196,1.2109157625633191,1.8741148271064132,2.371434676816326,0.3629280765753937,2.4401278907527417,3.514029676724451,1.723193724691121,0.0809687550969836,0.0073826615042514,0.0113200102914252,0.0011741496199189,0.0104272098132044,0.0009580051561072,-64.2340485104831,0.0051657292515699,781.7966248482122,9.288946964537764,-2550.770733782582,18.87296429927941,1103.971456772605,9.587581324623727,-0.3436493205744717,0.0028839674061341,0.0133554794837836,0.0042858431467729,0.3570048000582554,0.0044670549349664,9.714600416305212,3.2054738945066643,[H][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][H][Branch1][C][F][F][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][H][H],"InChI=1S/C7H6F2N2O2/c8-7(9)13-5-2-1-4(3-11-5)6(10)12/h1-3,7H,(H2,10,12)",[H]c1nc(OC([H])(F)F)c([H])c([H])c1C(=O)N([H])[H]
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581272,[H]c1nc([H])c(-c2c([H])noc2N([H])[H])c([H])c1[H],161.058911844,0.0,19.0,0.0,12.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.48200640006,0.0003839254557244,-28.685829752684995,0.0,-4.796176647375006,0.0003839254557234,-33.33229652589167,0.0002145519692328,-33.378156565763994,3.659622333691949e-05,0.8303333333333334,0.1320656402450437,1.7563333333333333,1.830609279265604,1.2413333333333334,3.31886461509555,3.6763333333333335,1.4424736854907731,-9.735666666666669,1.7987368716222307,-7.695666666666667,6.068300118924025,3.75,0.7665187538475492,-3.075999999999999,10.1259605470296,0.7173333333333334,3.966791692707513,5.986,1.5247334193228663,0.07736183,2.569776838560097e-05,0.0208860833333333,7.367769902306371e-05,0.0169323133333333,5.458394849526076e-05,4298.722333333333,66.58552677822216,888.752,0.0,1481.254,0.0,6668.728666666667,66.5852157864892,31.807666666666663,0.3068620754236884,2.9810000000000003,0.0,4.968,0.0,39.75666666666667,0.30686207542369,24.941333333333333,0.3855467978512258,30.457,0.0017320508075691,41.122,0.0,96.52066666666668,0.3859136345522527,-0.3695732999999999,0.0005722213907222,-0.2554621333333333,0.0007093461801781,0.1141111666666666,0.0012814980465585,-0.3125176999999999,6.887757254721457e-05,5074.924333333333,1.983631507064972,112.667139,0.0210592402284582,-547.9057341559742,0.0005279437283345,-544.446174685301,0.0,-3.4595594706731845,0.0005279437282528,1.0045594658402683,0.1828144417742968,1.5395607178789277,1.881396610896776,1.1678739746970843,3.051192850990363,3.4726496206184567,1.3816236383355085,0.0758435903489392,0.0012583603781584,0.0205070124174021,0.000101039271722,0.0166140460963488,9.195110474452954e-05,-52.07039985148501,0.0011561819042278,647.257051432559,0.1665779671528371,-2025.701016868576,0.3145645902730485,882.6187077163416,0.1469153039974862,-0.2910787605953248,0.0017291344315924,0.0309828230914944,0.0008858835278196,0.3220615836868193,0.0008875052150847,8.763746578335516,3.105124600633333,[H][C][=N][C][Branch1][C][H][=C][Branch1][S][C][C][Branch1][C][H][=N][O][C][=Ring1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][P][H],"InChI=1S/C8H7N3O/c9-8-7(5-11-12-8)6-2-1-3-10-4-6/h1-5H,9H2",[H]c1nc([H])c(-c2c([H])noc2N([H])[H])c([H])c1[H]
581306,[H]c1nc([H])c(-c2c([H])sc([H])c2[H])c([H])c1Br,238.940432292,0.0,18.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-32.55764048650867,0.0001081485020711,-28.301184328816003,0.0,-4.256456157692674,0.0001081485020733,-32.42481101595833,0.0001120553521511,-32.473934798397664,0.0001303049916118,3.122,0.1524499918005899,-0.7073333333333333,0.0892263040438934,0.3796666666666667,0.5487771253736196,3.2543333333333333,0.1640772175938309,-5.689,1.0040059760778317,4.378666666666668,4.179346160984196,2.666,5.6089957211607855,-2.435,1.1728968411586758,1.842666666666667,2.205644199170241,3.023,4.6495009409613,0.04998964,0.0029459225090283,0.008381904,0.0001627021749731,0.0072606983333333,6.156379179626047e-05,4735.890666666667,2.838181166404365,888.752,0.0,1481.254,0.0,7105.897333333334,2.838521857117382,33.114333333333335,0.007571877794403,2.9810000000000003,0.0,4.968,0.0,41.06333333333333,0.0075718777944037,28.439000000000004,0.0124899959967989,32.641333333333336,0.0297377425729237,42.31,0.0,103.38966666666666,0.03950105483824,-0.3888377666666666,0.0001948624472116,-0.2810365333333333,0.0002189927472162,0.1078012666666666,0.0001851727931779,-0.3349371333333333,0.0001854923268853,7620.719658333332,0.0434511585615633,141.84797566666668,0.0003504401993645,-3372.8421155602387,4.332738221326317e-05,-3369.5493687856324,0.0,-3.292746774605954,4.332738215873712e-05,2.032394287099333,0.0742782152291411,0.1843902176617765,0.4303936788716158,-0.6424800639978508,0.1323857201686607,2.1708419135902024,0.07456819115383,0.044025495679093,0.0058135689652509,0.0074888356647685,4.880332771346736e-05,0.0064631352824599,9.00409247187512e-05,-127.1707431960462,0.0002177496401064,955.4974837593792,0.4340870584033435,-6572.631890534237,0.8682446819083814,2371.4731142326664,0.4340203154892016,-0.312978591523707,0.0003015862930958,0.0117411601203943,0.0009042101090892,0.3247197516441014,0.0007339806512067,8.836079049888301,2.933423387773334,[H][C][=N][C][Branch1][C][H][=C][Branch1][#C][C][=C][Branch1][C][H][S][C][Branch1][C][H][=C][Ring1][#Branch1][H][C][Branch1][C][H][=C][Ring1][S][Br],InChI=1S/C9H6BrNS/c10-9-3-8(4-11-5-9)7-1-2-12-6-7/h1-6H,[H]c1nc([H])c(-c2c([H])sc([H])c2[H])c([H])c1Br
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602663,[H]c1nc([H])c2c([H])nn([H])c(=O)c2c1[H],147.04326178,0.0,16.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-30.35695129096633,6.384185555781167e-07,-26.105567853448,0.0,-4.251383437518339,6.384185538883434e-07,-30.236049602038666,2.7910913490722037e-06,-30.277838080536668,3.504517223304829e-06,-0.1003333333333332,0.0028867513459481,1.969666666666667,0.0025166114784235,-0.1989999999999999,0.0138924439894497,1.9813333333333332,0.0011547005383793,-2.3056666666666668,0.0097125348562223,6.7363333333333335,0.0145716619962623,-2.0783333333333336,0.0153731367434669,-1.1543333333333334,0.064632293269954,1.1353333333333333,0.0602107410129898,4.384,0.0230651251893413,0.07132085,3.1920526311407825e-06,0.0374955633333333,1.6650025024967909e-06,0.02457551,7.219418259100261e-07,3207.2033333333334,0.5163103072119309,888.752,0.0,1481.254,0.0,5577.209333333333,0.5163103072117798,25.49133333333333,0.0037859388971993,2.9810000000000003,0.0,4.968,0.0,33.440333333333335,0.0037859388972019,17.514,0.0034641016151376,29.586666666666662,0.0005773502691903,40.851,0.0,87.95133333333332,0.0032145502536647,-0.3832815,8.662563131036127e-06,-0.2964899333333333,6.813467056788685e-06,0.0867915666666666,2.6102362600654856e-06,-0.3398856999999999,7.6739820172159e-06,3929.295608333333,0.0070003840844856,98.69498500000002,0.0001035905401087,-508.6780593595724,2.5406227170319056e-06,-505.6430896826809,0.0,-3.0349696768914973,2.5406226804231463e-06,-0.1990765429146614,0.0023996599702341,1.4743500130377365,0.0019497201451958,-0.1588679009138863,0.0104784405066001,1.496214247212804,0.0011867536465115,0.0710914662538853,4.1532054300645176e-06,0.0370480952134803,2.1001233132768622e-06,0.0243556269322766,8.845147500426018e-07,-47.89694209852468,8.99531012318526e-06,565.5962772267662,0.0054035304595821,-1810.389740428,0.0110615958993933,784.0198801826004,0.0056667175922788,-0.3255958495389764,2.374688805072884e-05,-0.0085734270825249,1.6981097236461547e-05,0.3170224224564514,1.4659852059384206e-05,8.626623946431483,2.3617200371933333,[H][C][=N][C][Branch1][C][H][=C][C][Branch1][C][H][=N][N][Branch1][C][H][C][=Branch1][C][=O][C][Ring1][=Branch2][=C][Ring1][=C][H],"InChI=1S/C7H5N3O/c11-7-6-1-2-8-3-5(6)4-9-10-7/h1-4H,(H,10,11)",[H]c1nc([H])c2c([H])nn([H])c(=O)c2c1[H]
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604117,[H]c1nc([H])c2nc3c([H])c([H])c(Br)c([H])c3n2c1Cl,280.9355369400002,0.0,20.0,0.0,15.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-41.39078424424367,7.949715527656427e-07,-36.24871452336199,0.0,-5.142069720881676,7.949715516713946e-07,-41.250037731676336,3.6672988497471855e-06,-41.30176614808634,3.3424919670396902e-06,-1.617,0.0017320508075688,0.12,0.0017320508075688,-0.073,0.0052915026221291,1.6230000000000002,0.0010000000000001,-7.903,0.0090000000000003,17.253333333333334,0.0032145502536664,-1.4706666666666666,0.010785793124909,-1.4996666666666665,0.0331260219968128,1.1856666666666666,0.0058594652770822,9.373666666666669,0.0041633319989328,0.0284188533333333,2.5566449368917438e-06,0.007901798,1.327290473112437e-07,0.0061827203333333,1.7579912779427466e-07,5566.2863333333335,0.5008016906252443,888.752,0.0,1481.254,0.0,7936.292333333334,0.5008016906252443,39.10766666666667,0.0015275252316514,2.9810000000000003,0.0,4.968,0.0,47.05666666666667,0.0015275252316524,32.657999999999994,0.0055677643628337,33.419000000000004,0.0,42.794,0.0,108.87166666666668,0.0060277137733423,-0.3983750666666666,1.3621429195672382e-05,-0.3101754333333333,3.617876909648327e-05,0.0881996,3.383533655810596e-05,-0.3542752333333333,2.142529657515295e-05,9609.620972,0.0421346632951447,156.37770966666668,0.0004990885024909,-3581.69066684346,5.603318553126194e-06,-3577.906529838156,0.0,-3.784137005302455,5.603318544671489e-06,-0.3555038255566524,0.0015257473219883,-1.0080822115603492,0.0015594999164436,0.0318166849922863,0.0055652226240657,1.0694138398472723,0.0020773548038594,0.0252367849663735,2.445742870021122e-06,0.0070182480660817,1.4163170750888268e-07,0.0054911832249841,1.2322996461387752e-07,-142.31961571394086,0.0001848679647063,1327.2161608733556,0.0160155473279118,-7597.129137435215,0.0320364391785785,2830.554516667477,0.01611654530333,-0.297978404367044,1.6891379538103106e-05,-0.0243585336654111,3.3445247467186976e-05,0.2736198707016327,4.18019328625664e-05,7.44557974961041,2.40003459544,[H][C][N][=C][Branch1][C][H][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][N][Ring1][=N][C][=Ring2][Ring1][C][Cl],InChI=1S/C10H5BrClN3/c11-6-1-2-7-8(3-6)15-9(12)4-13-5-10(15)14-7/h1-5H,[H]c1nc([H])c2nc3c([H])c([H])c(Br)c([H])c3n2c1Cl
604118,[H]c1nc([H])c2nc3c([H])c([H])c([H])c([H])c3n2c1Cl,203.025024872,0.0,20.0,0.0,14.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-37.811187614571,2.471153742499032e-07,-32.59385791606399,0.0,-5.217329698507011,2.471153747175436e-07,-37.661836496933,1.4053687512997872e-06,-37.70901076448633,1.1566502080291647e-06,1.4560000000000002,0.0,1.9003333333333332,0.0011547005383792,-1.1156666666666668,0.0025166114784237,2.6416666666666666,0.0005773502691896,-0.8783333333333333,0.0020816659994661,-2.2116666666666664,0.0087368949480538,-0.1976666666666666,0.0020816659994661,1.2856666666666667,0.0126622799421484,1.1403333333333332,0.0015275252316519,1.0759999999999998,0.001,0.0363859433333333,1.6773888438080998e-06,0.0191402133333333,5.907057925331615e-07,0.0125424766666666,1.401189970470774e-07,4572.715333333334,0.173073202238979,888.752,0.0,1481.254,0.0,6942.721666666667,0.1736154755004348,34.735,0.0,2.9810000000000003,0.0,4.968,0.0,42.684,0.0,25.876,0.0017320508075691,31.592,0.0,41.819,0.0,99.28633333333332,0.0015275252316553,-0.3897191666666666,7.913490590973062e-06,-0.2966709,1.0474731500146146e-05,0.0930482,1.6974392478081312e-05,-0.343195,3.764306044913368e-06,7461.746833333334,0.0122838041474332,137.49045366666667,0.0002014505729365,-1008.390603605355,4.4362413589915066e-06,-1004.5518510360528,0.0,-3.83875256930196,4.436241359333423e-06,1.2356480125989648,0.0002060334802521,1.8452327681796965,0.0018800864148786,-1.0846522277677042,0.0030806821071162,2.4714750812117123,0.0003235881469558,0.0361065766519354,1.62959333794146e-06,0.0180994152835503,7.287783077646084e-07,0.0120560230795563,2.0568924745909522e-07,-74.03754820108922,6.621440903994734e-05,922.8197576641646,0.0039935816078141,-3207.946958131714,0.0079544821639978,1350.7858036614089,0.0040256449128196,-0.294728414676888,1.071559634481089e-05,-0.0161095287841439,2.5616635149995895e-05,0.278618885892744,3.548834965789046e-05,7.581609951581815,2.5319717894800005,[H][C][N][=C][Branch1][C][H][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][Ring1][=N][C][=Ring2][Ring1][C][Cl],InChI=1S/C10H6ClN3/c11-9-5-12-6-10-13-7-3-1-2-4-8(7)14(9)10/h1-6H,[H]c1nc([H])c2nc3c([H])c([H])c([H])c([H])c3n2c1Cl
604130,[H]c1nc([H])c2nnc(N([H])[H])n2c1Cl,169.015522808,0.0,15.0,0.0,11.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.90583474226067,4.4939988191660574e-08,-28.052058853925,0.0,-3.853775888335672,4.493998788573237e-08,-31.799389974169667,8.88980014369685e-06,-31.843251468837,1.3897015542820736e-05,2.1746666666666665,0.0155670592384472,4.026,0.0542862781925597,0.5083333333333333,0.935971331469791,4.667333333333334,0.0032145502536643,5.548333333333333,0.1223165292727569,4.736666666666667,0.1707171149396959,-8.549,0.1266925412169171,1.2836666666666667,3.239531036019463,-1.0603333333333331,0.4969208521820485,3.0003333333333337,0.2424403706756226,0.04475725,3.656596778423932e-06,0.0389208733333333,5.820801777533008e-06,0.0208276133333333,1.2154148811561272e-06,3743.460333333333,1.7981697176109723,888.752,0.0,1481.254,0.0,6113.466666666667,1.7976930587098194,27.786,0.0087177978870807,2.9810000000000003,0.0,4.968,0.0,35.73533333333333,0.0083864970836047,20.864,0.0111355287256581,30.177000000000003,0.0,41.273,0.0,92.31466666666668,0.0116761865920882,-0.3840235333333333,3.47230951001431e-05,-0.2974889333333333,3.254233140589137e-05,0.0865346666666666,3.0369941279683847e-06,-0.3407562666666666,3.363158237921888e-05,4310.123493666667,0.0085253601293806,102.33193466666668,4.233595792333842e-05,-926.2045918710756,2.0826231248948416e-05,-923.6012013221176,0.0,-2.6033905489578046,2.0826231307707363e-05,2.0278319053119103,0.014604590626122,3.769629107231749,0.0530375084673362,0.483330085456317,0.9039303447825948,4.3706465099622935,0.0032692074976089,0.0447700803122165,1.567618464205299e-05,0.0383321235215967,1.6497418250205155e-05,0.0206653844916281,1.7648068870537105e-06,-64.4964039417438,0.0002153609697332,681.1341572175256,0.0210857893694032,-2617.9367182478054,0.0410010146889381,1075.1017573002002,0.0201433230795783,-0.2932229182526963,6.539087548279684e-05,-0.0062583991233567,2.7713610369405277e-05,0.2869645191293394,3.97882119463731e-05,7.808706315836108,2.354729428533333,[H][C][N][=C][Branch1][C][H][C][=N][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Ring1][Branch2][C][=Ring1][=N][Cl],"InChI=1S/C5H4ClN5/c6-3-1-8-2-4-9-10-5(7)11(3)4/h1-2H,(H2,7,10)",[H]c1nc([H])c2nnc(N([H])[H])n2c1Cl
604311,[H]c1nc([H])c2sc(C(=O)N([H])[H])c([H])c2c1Cl,211.98111146,0.0,18.0,0.0,13.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.39282401658334,1.5269383835886983e-05,-32.92202206889699,0.0,-4.47080194768634,1.5269383832473047e-05,-37.26586907072633,1.778914476424137e-05,-37.316872415139336,6.063169910392299e-05,1.3113333333333337,0.0156950098226579,2.866,0.7737622373830348,2.1283333333333334,1.200642050460225,3.9783333333333335,0.0041633319989323,-2.0256666666666665,0.154432293686694,12.037333333333336,3.274585520845857,-0.2333333333333334,2.042502468378762,8.817333333333332,5.253261970750492,-2.594333333333333,1.4019180908074953,2.2586666666666666,2.027087154843948,0.03662597,2.4263709526782784e-05,0.0145903933333333,3.305455087175714e-06,0.0104378566666666,3.217177852300159e-06,5581.012,11.136277115804331,888.752,0.0,1481.254,0.0,7951.018,11.136277115805033,37.45966666666666,0.0228546129552268,2.9810000000000003,0.0,4.968,0.0,45.40866666666667,0.0228546129552283,33.36000000000001,0.0958279708644579,32.03733333333333,0.0005773502691928,41.948,0.0,107.34533333333331,0.0956312361800894,-0.3925334333333333,2.3725373196947264e-05,-0.3037299,9.152032561128477e-05,0.0888035333333333,0.0001081236483538,-0.3481317,3.935733730829356e-05,7197.928804666667,0.0526516101305933,135.199553,0.0002987992637149,-1350.1968545625375,1.1750561543498642e-05,-1346.879350628342,0.0,-3.3175039341955803,1.1750561518753667e-05,1.5216621287818988,0.0130507946137082,2.4987521846848773,0.6807907919382831,1.868546076581751,1.0476860648369068,3.618220144852078,0.0063893332751521,0.0366912689004739,2.739565168848113e-05,0.0145650376748113,3.4859685506766267e-06,0.010430849603354,3.431668652016871e-06,-86.31695230854142,0.0002509830557305,930.5792126287164,0.0517076496427486,-3701.205610126766,0.1043617837901625,1506.7559209672709,0.0528817130601975,-0.317970620645867,3.336528214028674e-05,-0.0189747699165833,0.0001351779349902,0.2989958507292837,0.0001666135539237,8.13609569253483,2.416468466946666,[H][C][=N][C][Branch1][C][H][=C][S][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][=C][Branch1][C][H][C][Ring1][O][=C][Ring1][S][Cl],"InChI=1S/C8H5ClN2OS/c9-5-2-11-3-7-4(5)1-6(13-7)8(10)12/h1-3H,(H2,10,12)",[H]c1nc([H])c2sc(C(=O)N([H])[H])c([H])c2c1Cl
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604784,[H]c1nc([H])n(-c2c([H])nc([H])c([H])c2[H])n1,146.05924619200002,0.0,17.0,0.0,11.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-29.72655332403501,1.0228267455308962e-05,-25.337267828287,0.0,-4.389285495748003,1.0228267455461193e-05,-29.59334504019933,2.1750273973408745e-06,-29.636055397221,1.4497523906335566e-05,-2.002,0.0553263047744923,-0.57,0.2435549219375375,-0.1796666666666666,0.6212184264277206,2.1596666666666664,0.0064291005073285,-5.592666666666666,0.4766050076670756,4.218333333333334,0.9667524674565529,2.1706666666666665,0.8871303925203629,0.0573333333333333,2.606998337807935,0.265,1.0772984730333557,3.422,0.4977840897417274,0.1255668333333333,3.0369776642805392e-05,0.0245978333333333,4.808121601347364e-06,0.02057665,4.915984133415033e-06,3345.059,6.68348322358931,888.752,0.0,1481.254,0.0,5715.065333333333,6.682906877500157,25.33566666666667,0.0035118845842831,2.9810000000000003,0.0,4.968,0.0,33.284666666666666,0.0035118845842865,19.441,0.0339558536926986,29.62,0.0,40.831,0.0,89.89166666666665,0.0336204302966709,-0.3883253,3.5209231743919784e-05,-0.2796018999999999,4.029032141839357e-05,0.1087234333333333,7.397366648569955e-05,-0.3339635999999999,7.90379655608785e-06,4265.727201333334,0.1621262552525265,103.24169366666666,0.0036013908887204,-488.8139786089425,3.0455426957138805e-05,-485.691319632771,0.0,-3.1226589761715027,3.0455426956819037e-05,-1.482239247941821,0.0585148417529211,-0.6468196159872829,0.2514432447362924,-0.1591383310377544,0.6443241973036961,1.7210155058169476,0.0077797572082937,0.1247363339277666,0.0003081976992968,0.0243967785100938,7.374645600559341e-06,0.0204173759580722,1.2797460390263254e-05,-46.88765510224857,0.0005172557149823,557.3925320336474,0.0241438865831294,-1765.0705726510898,0.0468363205924611,765.7596197230615,0.0232295641361589,-0.332859181647994,4.65003177716756e-05,0.0120808006300983,6.516757351889311e-05,0.3449399822780924,0.000111086700553,9.386299833762086,2.958516833806666,[H][C][N][=C][Branch1][C][H][N][Branch2][Ring1][Ring1][C][=C][Branch1][C][H][N][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][=Branch2][H][N][=Ring1][S],InChI=1S/C7H6N4/c1-2-7(4-8-3-1)11-6-9-5-10-11/h1-6H,[H]c1nc([H])n(-c2c([H])nc([H])c([H])c2[H])n1
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608003,[H]c1nc2c(=O)n([H])c(=O)n([H])c2n1[H],152.033425368,0.0,15.0,0.0,11.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-32.62810489217867,2.890522937845221e-07,-28.498923458437,0.0,-4.129181433741668,2.8905229456235186e-07,-32.51860362249267,3.345055529312313e-06,-32.560953311772664,4.437845220322514e-06,5.010000000000001,0.0017320508075684,-5.832,0.0036055512754639,-0.172,0.0226053091109146,7.691,0.0019999999999997,4.899,0.0060000000000002,-12.825666666666669,0.0025166114784231,-11.813,0.0091651513899122,-0.1983333333333333,0.006806859285554,-0.1756666666666666,0.0342685472895092,6.913666666666667,0.0037859388971994,0.06468078,6.598780190315005e-06,0.0375239766666666,4.475235561770596e-06,0.0237472466666666,9.41134067671678e-07,3366.181333333334,1.0172533280031129,888.752,0.0,1481.254,0.0,5736.187666666668,1.0166967755110274,26.246333333333336,0.0080829037686533,2.9810000000000003,0.0,4.968,0.0,34.19533333333334,0.0080829037686502,18.466,0.0060827625302977,29.717,0.0,40.95,0.0,89.13233333333334,0.0058594652770872,-0.4067215333333333,1.1906860767363126e-05,-0.2616265666666666,1.2543657095658049e-05,0.145095,1.558845726804735e-06,-0.3341740333333333,1.2221429267206103e-05,3415.8330703333336,0.0190031793217325,89.70141566666666,0.000426961746919,-561.8475175214959,5.48585380224644e-06,-559.043494029199,0.0,-2.80402349229693,5.485853818397622e-06,4.688209014576747,0.0014683811687748,-5.593664041243556,0.0030123577415513,-0.1636449655929774,0.018683726035334,7.300369699358235,0.00222693396666,0.0619747460988372,6.878282349984368e-06,0.036996194594144,4.402226065404058e-06,0.023166709943874,7.86209950133205e-07,-51.14734560376771,6.485144641885283e-05,598.8760618455893,0.0055449804883398,-1951.8713806043145,0.011907724801863,842.3019353010313,0.0063834064737778,-0.3098367825223242,1.122993149557136e-05,0.0499308241288709,1.1985425529937934e-05,0.3597676066511952,1.696526681362242e-05,9.789780251628336,3.948238083,[H][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Branch1][C][H][C][=Ring1][#Branch2][N][Ring1][=N][H],"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",[H]c1nc2c(=O)n([H])c(=O)n([H])c2n1[H]
608004,[H]c1nc2c(=O)n([H])c(N([H])[H])nc2n1[H],151.04940978,0.0,16.0,0.0,11.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.98367990079933,2.391182870527145e-06,-27.730623433276,0.0,-4.253056467523336,2.391182869981652e-06,-31.862321231425668,1.6192992336905593e-05,-31.905054413303333,3.436476412637529e-05,-3.563333333333334,0.0075055534994652,-6.521000000000001,0.0209999999999997,-0.1066666666666666,0.7352661649588761,7.455999999999999,0.0026457513110645,19.233,0.3883091551843719,-9.457666666666666,0.1999758318730884,-18.132666666666665,0.0790084383678946,-0.7746666666666666,2.616361850611137,0.381,1.080697459976658,-1.1003333333333334,0.3190773156044368,0.0643865666666666,1.255003320045621e-06,0.0376535566666666,1.4628852768855951e-06,0.0237660633333333,7.351417096941045e-07,3586.4053333333336,6.757035617290607,888.752,0.0,1481.254,0.0,5956.4113333333335,6.757035617290288,28.10766666666667,0.0275922694487659,2.9810000000000003,0.0,4.968,0.0,36.057,0.0274043792120873,19.292,0.0389743505398105,29.717,0.0,40.93,0.0,89.93966666666667,0.0384230833397467,-0.3763719666666666,0.0001057486327728,-0.2374197333333333,0.0002041633006524,0.1389522333333332,9.96696710807162e-05,-0.3068958,0.0001547407832473,3705.504783333333,0.0467588901527762,94.02876333333334,0.0009799879250979,-541.9922133287679,1.8983131704273915e-05,-539.0917239792891,0.0,-2.9004893494788653,1.898313174462198e-05,-3.318907476505918,0.0067534133340312,-5.928649372412388,0.0187055234854739,-0.0845020263942178,0.6473187059919071,6.815480399691339,0.003689319509853,0.0616534980313915,5.35296507014784e-05,0.0372001680532427,1.1947567250738365e-05,0.0232241466332375,2.8295710401137484e-06,-50.13863109773109,0.0001065871201859,597.9918903187199,0.0077677978949147,-1922.3774008614373,0.0141274601311046,832.5391465062188,0.0066885633810903,-0.2811111598277593,0.0001305038520985,0.0661923727256109,0.000225093723936,0.3473035325533702,0.00011466119293,9.45061534572278,3.7810848021266654,[H][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=Ring1][O][N][Ring1][=C][H],"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",[H]c1nc2c(=O)n([H])c(N([H])[H])nc2n1[H]
608020,[H]c1nc2c(=O)n([H])nc(C([H])([H])[H])c2n1[H],150.05416081200002,0.0,17.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.677606439199337,2.58081903204798e-06,-27.311578407298,0.0,-4.36602803190134,2.580819031588197e-06,-31.54468260270167,4.806090566725087e-06,-31.588203192458334,3.448317567603494e-05,3.857666666666667,0.0557703624995691,-6.861666666666667,0.0257358375292762,0.261,0.1905964322856018,7.878333333333333,0.0015275252316515,-8.523000000000001,0.2520972034751672,14.852666666666666,0.0680906258844302,2.9593333333333334,0.2038561584385748,-1.035,0.390061533607199,1.1969999999999998,0.3535420767037497,5.563666666666666,0.0497024479611753,0.05087163,2.547488959739839e-06,0.0465534333333333,1.0702491921654813e-06,0.0244194366666666,4.219399641344151e-07,3746.0806666666663,7.089144541715588,888.752,0.0,1481.254,0.0,6116.087,7.089335441351267,28.028333333333336,0.0089628864398315,2.9810000000000003,0.0,4.968,0.0,35.977333333333334,0.0089628864398343,20.97233333333333,0.0828090172223587,29.714,0.0,40.911,0.0,91.597,0.0824196578493268,-0.3878837333333333,1.3650396820036622e-06,-0.2731351999999999,2.767616302883077e-05,0.1147485333333333,2.672869868387737e-05,-0.3305095,1.4351306560736855e-05,3915.875301666667,0.0420844534994724,96.54362333333331,0.000860024612054,-525.9230065513548,7.665845283533864e-06,-522.8698995803144,0.0,-3.053106971040469,7.665845229103002e-06,3.133809018302211,0.051573966152941,-6.45892810769994,0.0214454643508095,0.2043466633778433,0.1832050729215938,7.18364278353867,0.0012853531471565,0.0508931924098596,2.251910368463487e-06,0.0400308630477151,1.402739745746534e-06,0.0225008783707341,7.597897379766714e-08,-49.22830983485253,0.000172750781573,595.7982093508635,0.0049905167443786,-1894.8835902724884,0.0095668629350296,822.3990591899014,0.0047476305128954,-0.3022026808885212,5.510768803974147e-06,0.0241552819655524,3.1065442766539966e-05,0.3263579628540737,3.602972283258966e-05,8.880657070407343,3.122468239946667,[H][C][=N][C][C][=Branch1][C][=O][N][Branch1][C][H][N][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Ring1][N][N][Ring1][#C][H],"InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)6(11)10-9-3/h2H,1H3,(H,7,8)(H,10,11)",[H]c1nc2c(=O)n([H])nc(C([H])([H])[H])c2n1[H]
608045,[H]c1nc2c(=S)n([H])c(N([H])[H])nc2n1[H],167.02656616,0.0,16.0,0.0,11.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.155041542874333,7.764599500843988e-07,-27.109473353302,0.0,-4.045568189572336,7.764599494660021e-07,-31.035614921564,1.1924626158443044e-05,-31.079813221078336,2.760594525506252e-05,-3.3953333333333333,0.0215947524489941,-7.445333333333333,0.1783601225984483,2.4890000000000003,0.5540135377407308,8.567333333333334,0.0080829037686547,21.717,0.0782368199762729,-7.878666666666667,0.7471628559647041,-19.255,0.9480253161176666,3.1370000000000005,2.4609402674587617,7.352666666666667,0.9953413149936724,-2.461666666666667,0.924962882138161,0.0397909566666666,2.6650390866443304e-06,0.0372869299999999,3.795009881408339e-06,0.0192529266666666,5.407710544507107e-07,3873.404333333333,5.358955899550941,888.752,0.0,1481.254,0.0,6243.410666666667,5.359527062469084,29.232333333333333,0.0187705443004028,2.9810000000000003,0.0,4.968,0.0,37.181666666666665,0.0185022521151735,21.377333333333336,0.0329292170167062,30.41433333333333,0.0005773502691877,41.231,0.0,93.023,0.0332866339541956,-0.3361381,5.575060537787235e-05,-0.2665909999999999,4.785613858225602e-05,0.0695471333333333,1.7663899154357202e-05,-0.3013645333333333,5.117903216486863e-05,4711.451711666667,0.021235727850245,108.82869766666666,0.0004863191681725,-864.8996697792054,4.09615698372556e-06,-862.0869730780873,0.0,-2.812696701118019,4.096156940199452e-06,-3.130996907964932,0.0174243015744,-6.531850560174418,0.1593370898917291,2.181922910004572,0.4963577314017277,7.576960027120401,0.0089150525323069,0.0373629934587072,2.465006447861758e-06,0.0347931575379989,1.4577260290367889e-06,0.0180210442958045,3.574680701450215e-07,-62.848076620476185,4.387200030258066e-05,672.2039221417967,0.0080845727198461,-2517.345103963644,0.014324089912344,1043.097255900342,0.0063957203005792,-0.2669669800596504,8.419691538847738e-05,0.0297134295467354,4.221033053092352e-05,0.2966804096063859,4.819124406876633e-05,8.073089297963211,1.892474863986666,[H][C][=N][C][C][=Branch1][C][=S][N][Branch1][C][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=Ring1][O][N][Ring1][=C][H],"InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",[H]c1nc2c(=S)n([H])c(N([H])[H])nc2n1[H]
608048,[H]c1nc2c(Br)c(Br)c(Br)c(Br)c2n1C([H])([H])C#N,468.7060454960001,0.0,19.0,0.0,16.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-45.880245057368,0.0002401730148335,-41.33094560286601,0.0,-4.5492994545019885,0.0002401730148331,-45.763285714429,0.0001815859593299,-45.826087107127,6.96666401720962e-05,-5.254333333333333,1.628057226676425,1.6496666666666666,0.6833712997582889,-0.8453333333333332,2.4111234587497448,5.928333333333334,1.6725849255967042,-7.0760000000000005,11.535658672134852,-1.989,0.6826353345674395,12.331333333333331,6.826961866989836,7.879666666666666,7.668731337928937,-12.127,0.56631175159977,-5.255,4.708731994921775,0.008818722,0.0004775057476125,0.0058846613333333,5.394818493085109e-05,0.0036205649999999,0.000174926629868,8189.374,37.82568286230879,888.752,0.0,1481.254,0.0,10559.380333333333,37.82625942825005,47.763666666666666,0.0643920284921451,2.9810000000000003,0.0,4.968,0.0,55.713,0.0641170804076447,52.44,0.415895419546794,35.40800000000001,0.1125833024919746,44.328,0.0,132.17666666666665,0.528736544352052,-0.4183323333333333,0.0009896668850342,-0.3119230666666666,0.0007316666886863,0.1064092666666666,0.0002581210826982,-0.3651276999999999,0.0008606577252311,14255.648052,3.953924465853648,190.2923976666667,0.0194411745872807,-10804.043486273576,0.0003577304320208,-10800.686309946175,0.0,-3.3571763274000355,0.0003577304318934,-2.442493561266199,1.4762376202117762,2.2547670098829102,0.8226265209715266,-0.1484820026738556,2.470328778031226,4.070664299546329,0.8430589378589026,0.0076007335731461,0.0001365285475158,0.0042974769534565,0.0002149373926897,0.0028001111017354,0.0001196238742954,-322.9024080067295,0.0002195808926373,2931.8909334654177,21.125747313834196,-20863.486055449222,42.58414707130648,7450.469334266592,21.45850345880132,-0.31758672856727,0.0008468154919552,-0.0017269710307041,0.0006373401710925,0.3158597575365657,0.0002108436498417,8.594986206230505,2.8955451189733323,[H][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][N][Ring1][=N][C][Branch1][C][H][Branch1][C][H][C][#N],"InChI=1S/C9H3Br4N3/c10-4-5(11)7(13)9-8(6(4)12)15-3-16(9)2-1-14/h3H,2H2",[H]c1nc2c(Br)c(Br)c(Br)c(Br)c2n1C([H])([H])C#N
608053,[H]c1nc2c(Br)c(Br)c(Br)c(Br)c2n1[H],429.6951464640001,0.0,15.0,0.0,13.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.20244454694167,1.6139987794254816e-06,-34.745045934920995,0.0,-3.4573986120206706,1.613998778198715e-06,-38.11462962337767,8.60507959249725e-06,-38.170411011420335,7.17183144971834e-06,-6.1226666666666665,0.0064291005073287,-1.9746666666666663,0.0046188021535169,-0.3946666666666666,0.0206478408879313,6.445333333333333,0.0041633319989322,3.1086666666666667,0.0109696551146029,3.0203333333333333,0.0196299091524472,-17.893333333333334,0.0090737717258767,-0.3916666666666666,0.1044621143445475,-1.663,0.1482801402750887,14.784666666666666,0.0066583281184795,0.0118870866666666,4.345162060652221e-06,0.0073813283333333,7.722139168563943e-07,0.0045537039999999,4.3400000002165603e-07,6150.273666666667,0.7530579880287392,888.752,0.0,1481.254,0.0,8520.28,0.7524845513371119,37.034333333333336,0.0050332229568472,2.9810000000000003,0.0,4.968,0.0,44.98333333333333,0.0050332229568462,38.67333333333333,0.0040414518843304,34.656666666666666,0.0005773502691913,44.071000000000005,0.0,117.402,0.0036055512754674,-0.4154918999999999,9.959417653637964e-06,-0.3076749333333333,2.5589125294396957e-05,0.1078169666666666,1.813128052105811e-05,-0.3615834,1.7149927113563148e-05,10631.038788333331,0.3895002594413969,165.68552033333333,0.0054944186528972,-10672.655285647574,3.647527802394155e-05,-10670.065201536658,0.0,-2.5900841109166017,3.647527629437676e-05,-3.684315269256041,0.0016573756141837,-2.498612117770836,0.0033375996301955,-0.3097324155795679,0.0050161478075254,4.462420968812451,0.0011069174728694,0.0076922525397144,1.6888759795455286e-06,0.0072162532457744,2.305136588115428e-06,0.0037233333114419,2.1690321728108242e-07,-310.4007108873631,0.0003838349072208,2464.370672675766,0.1438816928602998,-19755.08463418393,0.2904208867407973,6928.469995342923,0.1469603994071719,-0.3122966559557183,1.966289343858768e-05,0.0059132322488834,3.717212301234837e-05,0.3182098882046019,2.573747285077267e-05,8.658936551890706,2.933850606753333,[H][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][N][Ring1][=N][H],"InChI=1S/C7H2Br4N2/c8-2-3(9)5(11)7-6(4(2)10)12-1-13-7/h1H,(H,12,13)",[H]c1nc2c(Br)c(Br)c(Br)c(Br)c2n1[H]
608087,[H]c1nc2c(Br)c([H])n([H])c2nc1[H],196.958859228,0.0,14.0,0.0,10.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.735698111879667,9.836554390275968e-09,-24.199521139005,0.0,-3.536176972874669,9.836554130911077e-09,-27.63445035129567,5.217797766664271e-06,-27.676829755945665,2.8089870925364284e-06,0.1909999999999999,0.0,-4.5986666666666665,0.0011547005383793,-1.34,0.0017320508075689,4.794333333333333,0.0005773502691894,9.383666666666668,0.004509249752823,-12.150333333333334,0.0077674534651544,-12.058333333333332,0.0151767365837762,-3.637333333333333,0.005033222956847,-4.434666666666667,0.0208166599946613,2.674666666666667,0.0144683562761404,0.07754136,9.339951820005005e-06,0.0202294233333333,8.958422480182257e-07,0.0160438266666666,6.053373714997183e-07,3057.738333333333,0.9275539517102186,888.752,0.0,1481.254,0.0,5427.7446666666665,0.9274234919031858,23.493333333333336,0.0058594652770807,2.9810000000000003,0.0,4.968,0.0,31.44233333333333,0.0058594652770834,16.919,0.0055677643628307,30.540000000000003,0.0,41.736,0.0,89.195,0.0055677643628365,-0.3713082333333333,1.2567550808872156e-05,-0.2956216,8.999999999773078e-07,0.0756866333333333,1.3422866062552982e-05,-0.3334649,5.8966091951086845e-06,4278.2925006666665,0.0170067211517594,104.16422466666668,0.0002036966699135,-2968.7715943405706,8.9490991749857e-06,-2966.222989529318,0.0,-2.548604811253275,8.949099109541075e-06,1.1621235170110271,0.0005679616331792,-2.8313077329777947,0.0012134880265765,-0.8443876179514379,0.0016782251058477,3.1748744577790293,0.0006107585841215,0.0756134106190007,8.471311183814535e-06,0.0143373903894539,6.093201404521744e-07,0.0120521346533119,5.338416839711012e-07,-106.38828434849982,0.0001811471740391,713.8997281647734,0.0219232250472023,-5535.167478045672,0.0434134830509648,1958.8911553917308,0.0216484013849615,-0.3076886326764469,2.2676948675889586e-06,0.0047675784410257,2.703894937089842e-06,0.3124562111174727,5.653080722436784e-07,8.502370943201997,2.059539254286667,[H][C][=N][C][C][Branch1][C][Br][=C][Branch1][C][H][N][Branch1][C][H][C][=Ring1][Branch2][N][=C][Ring1][N][H],"InChI=1S/C6H4BrN3/c7-4-3-10-6-5(4)8-1-2-9-6/h1-3H,(H,9,10)",[H]c1nc2c(Br)c([H])n([H])c2nc1[H]
608096,[H]c1nc2c(Br)c([H])nn2c(N([H])[H])c1C#N,236.965007228,0.0,17.0,0.0,13.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.69460200364467,8.016418995683824e-07,-31.20446583292799,0.0,-4.490136170716675,8.016418976581086e-07,-35.575664642106666,3.4669277944578946e-06,-35.62587453396867,7.961810035704005e-06,-1.1276666666666666,0.024664414311581,4.751666666666666,0.0115470053837923,0.5903333333333333,0.0551392177432118,4.920333333333333,0.0020816659994659,-20.856,0.1508078247306837,7.2043333333333335,0.1608114838353695,8.802666666666667,0.0837217614084498,6.094666666666666,0.2271438604350405,-1.58,0.0655057249406492,12.053,0.0826135582092908,0.05647918,1.9927772078182004e-05,0.0103281166666666,1.0630772941478327e-06,0.0087314413333333,2.9288279794634295e-07,5247.048,2.421559001965062,888.752,0.0,1481.254,0.0,7617.054333333333,2.421361256263588,35.34633333333333,0.0045092497528232,2.9810000000000003,0.0,4.968,0.0,43.29533333333333,0.0045092497528228,31.263666666666666,0.0219620885467064,32.128,0.0,42.284,0.0,105.67566666666666,0.0219620885467003,-0.3927532,3.6055512754502745e-06,-0.2904285333333333,8.976264999060515e-06,0.1023246333333333,9.157692576917436e-06,-0.3415908666666665,5.103266927456074e-06,6405.970232,0.009619687988901,126.40039633333332,0.0002221741059008,-3116.1976596994805,1.8143655582685e-06,-3113.065922337812,0.0,-3.1317373616684563,1.8143655582685e-06,0.8776459648287439,0.016026233034079,3.3460429330582677,0.0056313268857613,0.1455809286487483,0.0380425686397878,3.462457393372143,0.0028847865967989,0.0525730260120835,2.229950629670408e-05,0.0084541221238078,1.1440130859697846e-06,0.0072829731839203,4.23048592249419e-07,-119.77590852181832,9.945230426785676e-05,995.0623304336503,0.0066253816312206,-6293.323282142679,0.0127087509821966,2301.8489054460256,0.0061828915255984,-0.301443342430247,2.0236865144067924e-05,0.0067257840201179,4.572209668523287e-06,0.3081691264503651,1.820270443380658e-05,8.385713367491467,2.784396527486666,[H][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][H][=N][N][Ring1][#Branch1][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][=C][C][#N],"InChI=1S/C7H4BrN5/c8-5-3-12-13-6(10)4(1-9)2-11-7(5)13/h2-3H,10H2",[H]c1nc2c(Br)c([H])nn2c(N([H])[H])c1C#N
608120,[H]c1nc2c(C#N)c(C([H])([H])[H])nn2c([H])c1[H],158.05924619200002,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-31.84357645220233,3.197489346853611e-05,-27.130564199652,0.0,-4.713012252550338,3.197489346873882e-05,-31.704581429573665,3.0035090579744165e-05,-31.751099485117,2.299401959691383e-05,2.934,0.0081853527718728,-5.105,0.0430348695827001,1.1496666666666666,0.2245313638076724,6.003333333333333,0.0106926766215633,13.012666666666666,0.0644541180479055,2.8463333333333334,0.0915004553722733,-16.892,0.3375381459924194,-1.1596666666666666,0.4150389539950839,5.3180000000000005,0.6102532261283019,3.879333333333333,0.2937623756258335,0.0599856433333333,6.327419168455434e-05,0.0280127566666666,1.97898997807814e-05,0.0191632233333333,2.795520225885634e-06,4454.020666666666,5.899524246355397,888.752,0.0,1481.254,0.0,6824.027333333334,5.899924180303393,30.96066666666667,0.0050332229568468,2.9810000000000003,0.0,4.968,0.0,38.909666666666666,0.0050332229568443,26.544,0.1028396810574593,30.29533333333333,0.0005773502691885,41.066,0.0,97.90533333333332,0.1026661255396995,-0.3976704333333332,1.5598824742094306e-05,-0.2974762333333333,8.76717362285958e-06,0.1001941666666666,7.365686209260216e-06,-0.3475732999999999,1.2087596948899242e-05,4899.753194333333,0.0182813881948939,109.78511666666668,0.0002179388293444,-526.8665118560307,4.22078229548703e-05,-523.4894191367327,0.0,-3.377092719297897,4.220782300778106e-05,3.354377058166728,0.0048255602501126,-5.18989162029091,0.0436759313870636,1.1499309151237913,0.221003032927087,6.288320640970434,0.0071323567468273,0.0568980018351939,5.366408796548499e-05,0.0280057257768168,1.9956850039461563e-05,0.0188335523453299,3.151606647680637e-06,-50.60223784068364,0.0001653876549984,632.1563689524804,0.0051815915768437,-1964.603367505535,0.0105768134588082,856.1919034293578,0.005511410459304,-0.3174942899094734,6.738210099926249e-05,-0.0119890879660985,7.631362053339022e-05,0.3055052019433747,0.0001430712045574,8.313224252161948,2.726423546833333,[H][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][N][Ring1][O][C][Branch1][C][H][=C][Ring1][S][H],"InChI=1S/C8H6N4/c1-6-7(5-9)8-10-3-2-4-12(8)11-6/h2-4H,1H3",[H]c1nc2c(C#N)c(C([H])([H])[H])nn2c([H])c1[H]
608121,[H]c1nc2c(C#N)c(Cl)n([H])c2c([H])c1[H],177.009374808,0.0,16.0,0.0,12.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-32.45846464869567,6.794386635357848e-07,-28.22029964546199,0.0,-4.238165003233679,6.794386602057338e-07,-32.344586447693,2.1762791806430277e-06,-32.39049040282967,5.529640993614281e-06,-2.930333333333333,0.0046188021535172,-6.898666666666666,0.0011547005383797,-0.4726666666666666,0.0185831464863551,7.510333333333333,0.0005773502691896,0.0563333333333333,0.0219393102292057,-13.451666666666668,0.0075718777944002,-4.964,0.0151327459504216,-0.8703333333333334,0.0296704117486315,-1.1856666666666669,0.0257164020293146,4.907666666666667,0.0068068592855538,0.0508514833333333,1.5689618648436893e-05,0.0214669633333333,2.6150398339882176e-06,0.0150947333333333,1.457166199631181e-07,4197.492666666666,1.181706534353083,888.752,0.0,1481.254,0.0,6567.498666666666,1.181706534353115,30.19666666666667,0.0047258156262531,2.9810000000000003,0.0,4.968,0.0,38.14566666666667,0.0047258156262539,24.24066666666667,0.0102143689640293,30.961,0.0,41.411,0.0,96.613,0.0104403065089113,-0.3831666666666666,3.448671241708908e-06,-0.2835006,2.4879710609041736e-06,0.0996660666666666,3.06648550189971e-06,-0.3333336666666666,2.57940561626136e-06,5287.388292333333,0.005411598686022,115.11749333333334,7.579138033147303e-05,-931.0403868106696,3.093082050357769e-06,-927.9506665294708,0.0,-3.089720281198689,3.093082016916577e-06,-3.047655388004324,0.0041822735142051,-7.25621849403633,0.0015203544079128,-0.4958451806006718,0.0214788359619483,7.88587933896034,0.0008251354601585,0.0505077548618857,1.5844348732212344e-05,0.018017545197267,1.8726605622881608e-06,0.0132801514832943,1.334031312046511e-07,-66.03673646013739,0.0001025327749814,698.117093096971,0.0062032410987057,-2656.6984825887,0.0122108020527323,1093.5860960116954,0.0060315976015551,-0.3186630381600794,1.0362654908696843e-05,0.0044352092716632,3.335300475449119e-06,0.3230982474317428,7.26992446075823e-06,8.791955650164127,2.7120532064933336,[H][C][=N][C][C][Branch1][Ring1][C][#N][=C][Branch1][C][Cl][N][Branch1][C][H][C][=Ring1][=Branch2][C][Branch1][C][H][=C][Ring1][=C][H],"InChI=1S/C8H4ClN3/c9-8-5(4-10)7-6(12-8)2-1-3-11-7/h1-3,12H",[H]c1nc2c(C#N)c(Cl)n([H])c2c([H])c1[H]
608169,[H]c1nc2c(C#N)c([H])nn2c([H])c1[H],144.043596128,0.0,15.0,0.0,11.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-28.66955314156267,3.4706250017517706e-07,-24.550302300415,0.0,-4.119250841147668,3.4706250017517706e-07,-28.55948813283733,1.3512741945084714e-06,-28.601432392726668,6.189172084543363e-06,5.612666666666667,0.0040414518843279,-3.062,0.0052915026221291,0.4803333333333333,0.0116761865920913,6.412,0.0009999999999995,-0.4186666666666667,0.0281128677536343,11.39,0.0017320508075679,-6.491333333333333,0.033560889936552,-2.0883333333333334,0.0371124417592446,2.5113333333333334,0.0382143079661705,6.91,0.016,0.0817866333333333,4.524229916055891e-05,0.0330960066666666,1.455361238089436e-05,0.0235615433333333,3.601587612891984e-06,3199.281333333334,1.3988228384371049,888.752,0.0,1481.254,0.0,5569.287666666667,1.3983455700688987,24.76933333333333,0.002516611478423,2.9810000000000003,0.0,4.968,0.0,32.718333333333334,0.0025166114784212,17.87366666666667,0.0155670592384464,29.616,0.0,40.789,0.0,88.27933333333333,0.0160416125540291,-0.4035211999999999,6.928203230250389e-06,-0.30406,1.112160060422715e-05,0.0994611999999999,4.355456348074624e-06,-0.3537905999999999,9.0421236443981e-06,3878.917555333333,0.0032061854801094,98.364578,4.303486957897395e-05,-487.58145191365657,1.321777052954374e-05,-484.6863341341125,0.0,-2.895117779543966,1.3217770540452208e-05,5.842913971398318,0.0032850711828946,-3.1402848283451377,0.0057836370647677,0.49271888643035,0.0123924225824299,6.651611497201151,0.0010591280724947,0.0817594370601953,4.512698957242651e-05,0.031412900357427,1.3414974124922716e-05,0.0226937323790284,3.5039239911127366e-06,-46.410493772193945,0.0001560447594035,537.5552481355998,0.0048528909795181,-1723.4868638172811,0.0101201956528014,744.7675163977848,0.0051212464569053,-0.3228296914695432,8.93555790197044e-06,-0.0170749141670112,1.3119217462806655e-05,0.305754777302532,2.0463304484704303e-05,8.32001554709012,2.70647849768,[H][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][H][=N][N][Ring1][Branch2][C][Branch1][C][H][=C][Ring1][=N][H],"InChI=1S/C7H4N4/c8-4-6-5-10-11-3-1-2-9-7(6)11/h1-3,5H",[H]c1nc2c(C#N)c([H])nn2c([H])c1[H]
609598,[H]c1nc2c(Cl)nc(N([H])[H])nc2n1[H],169.015522808,0.0,15.0,0.0,11.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.952760935997,2.118791592928988e-06,-28.052058853925,0.0,-3.9007020820720064,2.118791592083812e-06,-31.845223500484,2.095617235883805e-05,-31.889232065065663,0.0001284741044619,-1.979,0.1431328054640166,-2.9280000000000004,0.1574769824450545,3.892,0.0533572862878165,5.2603333333333335,0.007505553499465,4.965,1.308362717292112,3.5853333333333333,0.6976828314738249,-1.3183333333333334,0.137536661779081,6.857666666666667,1.0496096099661685,7.052666666666667,1.637292073312924,-3.646666666666667,1.174581769538985,0.0392503233333333,5.24214014819685e-06,0.0374237366666666,7.94765583887971e-06,0.0191593733333333,1.4657535036038852e-06,3785.484333333334,28.142918227030464,888.752,0.0,1481.254,0.0,6155.490333333334,28.142918227030982,28.09766666666667,0.0595343038368092,2.9810000000000003,0.0,4.968,0.0,36.04666666666667,0.0595343038368083,20.921333333333333,0.2262086057897306,30.429,0.0,41.273,0.0,92.624,0.2265502151841868,-0.3760804666666666,0.0001231919775526,-0.2700311999999999,0.0001323668009736,0.1060492666666666,1.3224724319707686e-05,-0.3230558333333333,0.0001276906156823,4297.61516,0.0518860309815392,101.92730166666666,0.0012713498076176,-926.2822954192756,6.871723222748311e-06,-923.6012013221176,0.0,-2.681094097157976,6.871723247579356e-06,-1.9685796974763363,0.1308507163745697,-2.654770453737788,0.1472532069110652,3.1365617365505,0.0481321174048138,4.559443330766468,0.0058702438407663,0.0382741829975066,7.580590191137828e-07,0.0322270173997144,2.091823661899618e-06,0.0174978169168585,1.1425881860595955e-06,-64.53974532373113,0.0001027909116288,669.075039837113,0.0181469593415857,-2595.7814299296506,0.0318131785137392,1064.9706161326844,0.0136930515234287,-0.2924829540079901,0.0001921048930929,0.0262830680211836,0.000116300177507,0.3187660220291738,7.746342800965516e-05,8.674069731844662,2.8857490149733325,[H][C][=N][C][=C][Branch1][C][Cl][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Ring1][#Branch2][N][Ring1][=N][H],"InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)",[H]c1nc2c(Cl)nc(N([H])[H])nc2n1[H]
609644,[H]c1nc2c(I)c(Cl)c(Cl)c(I)c2n1[H],437.768449424,0.0,15.0,0.0,13.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.60535734778733,8.435355268133736e-07,-35.07599924668699,0.0,-3.5293581011003425,8.435355267756422e-07,-38.51702721026734,7.437821172417243e-06,-38.57205986917133,5.368734717881561e-06,3.4403333333333337,0.0011547005383792,-2.58,0.0,-0.3856666666666666,0.0237135685491098,4.317333333333334,0.0030550504633037,15.441,0.0080000000000008,2.191666666666667,0.0065064070986474,-24.171333333333333,0.0136137185711084,0.1933333333333333,0.0023094010767585,-4.436333333333333,0.0775263396100536,8.730666666666666,0.0142945210949276,0.0188038,1.1952823934105147e-06,0.0049323426666666,1.4002550958071648e-06,0.0039074163333333,9.084670237545218e-07,5932.573333333334,0.6551002467819097,888.752,0.0,1481.254,0.0,8302.58,0.6553197692729245,36.42933333333334,0.0005773502691893,2.9810000000000003,0.0,4.968,0.0,44.37833333333333,0.0005773502691893,36.966,0.0069999999999961,34.75366666666667,0.0005773502691857,44.106,0.0,115.826,0.0065574385242956,-0.4087348333333333,1.309363713159992e-05,-0.2958618999999999,1.6461166422833207e-05,0.1128729333333333,2.135821465697137e-05,-0.3522983666666666,1.0351972436829745e-05,11489.94739,0.5984717763757672,174.96211866666667,0.0079380245233513,-1892.717169018688,1.2488069308155558e-05,-1890.1266722259616,0.0,-2.590496792725844,1.2488069338519836e-05,3.8123320193528,0.0020715390174689,-2.38392428184826,0.0013075873698595,-0.3684791699853378,0.0084530143219606,4.511407424108938,0.0017303681773262,0.0142668744715213,2.9096582024871283e-06,0.0049267197677435,1.433439205841144e-06,0.0036621140662093,8.497204996097645e-07,-108.7743207874317,0.0004948908937991,1377.7396858645322,0.0986250176976241,-5560.9431800333405,0.1966654185811797,2399.271676757257,0.0984849442009867,-0.3060131434709661,3.442856205713476e-05,0.0073564948716135,2.4572326183750225e-05,0.3133696383425797,5.38786382403925e-05,8.527226576795274,3.0714305381066667,[H][C][=N][C][=C][Branch1][C][I][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][I][=C][Ring1][#Branch2][N][Ring1][=N][H],"InChI=1S/C7H2Cl2I2N2/c8-2-3(9)5(11)7-6(4(2)10)12-1-13-7/h1H,(H,12,13)",[H]c1nc2c(I)c(Cl)c(Cl)c(I)c2n1[H]
609645,[H]c1nc2c(I)c(I)c(I)c(I)c2n1[H],621.6396900640001,0.0,15.0,0.0,13.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.11335819092,1.047279206600115e-06,-33.670209503545,0.0,-3.443148687375005,1.0472792040460425e-06,-37.02589175793967,3.054710688253154e-06,-37.083988970029,2.858658262089261e-06,-5.8276666666666666,0.0025166114784234,-1.9873333333333327,0.0068068592855541,0.5033333333333333,0.0321921315438002,6.178333333333334,0.0011547005383784,3.135333333333333,0.0072341781380705,2.5033333333333334,0.005773502691896,-17.754666666666665,0.0644541180479053,-0.3349999999999999,0.0496890329952194,7.051333333333333,0.1518628767452188,14.619333333333335,0.0618492791658351,0.0081113559999999,1.5893102277925549e-06,0.0041701893333333,3.028272334738591e-07,0.0027542153333333,2.4058331890065894e-07,6413.548666666667,0.0884552617617784,888.752,0.0,1481.254,0.0,8783.554666666667,0.0884552617602211,37.45166666666667,0.0020816659994638,2.9810000000000003,0.0,4.968,0.0,45.400666666666666,0.0020816659994638,41.02766666666667,0.0011547005383796,36.10366666666667,0.0005773502691913,45.144,0.0,122.276,0.0009999999999941,-0.4071669,2.901654700339082e-05,-0.3025438666666666,7.94313120456881e-06,0.1046230333333333,2.113441111868236e-05,-0.3548553333333332,1.8471690050802123e-05,15813.935048,0.3151590650507444,210.79773266666663,0.0034642387812191,-1568.1649538356214,1.0204625254187524e-05,-1565.6622309463494,0.0,-2.5027228892718845,1.0204625073414952e-05,-3.175068371906726,0.0011395941193481,-2.497552630429088,0.0014758734457773,0.5702993834053705,0.0146086341083639,4.079731968111042,0.0014261010640972,0.0045520542905609,1.4204371749266148e-06,0.0041296192844806,9.451171845943827e-07,0.0021652865639012,1.5595057548834238e-07,-98.38468417936237,0.0002384944534391,1593.755619821678,0.0648973641292253,-5758.869323611028,0.1297182517146586,2695.347157593046,0.065008577441374,-0.2980871897914274,4.440059052634083e-05,-0.016613986907036,6.17191345392631e-05,0.2814732028843912,6.922764052447945e-05,7.659279912968325,2.846939209246667,[H][C][=N][C][=C][Branch1][C][I][C][Branch1][C][I][=C][Branch1][C][I][C][Branch1][C][I][=C][Ring1][#Branch2][N][Ring1][=N][H],"InChI=1S/C7H2I4N2/c8-2-3(9)5(11)7-6(4(2)10)12-1-13-7/h1H,(H,12,13)",[H]c1nc2c(I)c(I)c(I)c(I)c2n1[H]
609897,[H]c1nc2c(N([H])C([H])([H])[H])nc(Cl)nc2n1[H],183.031172872,0.0,18.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.124606982983664,0.0003616215623658,-30.632320753161988,0.0,-4.492286229821676,0.000361621562367,-34.987435173910335,0.0003100106629933,-35.03503839589033,0.0001934350626128,-0.4906666666666666,0.484650733346534,-4.576666666666667,0.2214279416273681,-0.1313333333333333,0.2452556489325645,4.628,0.1576451711915083,20.331666666666667,0.3505714382737601,1.4286666666666663,3.890256075547384,-21.43166666666667,1.326472892046172,1.5703333333333334,0.4918631245919269,-0.5556666666666666,0.95453147320208,1.1003333333333334,0.9758106032080884,0.0402698966666666,0.0038158089660559,0.0236801266666666,0.0014996038168907,0.01489435,1.8006823706584766e-05,4678.301333333334,28.44502600338695,888.752,0.0,1481.254,0.0,7048.307666666668,28.44471700216624,32.39966666666667,0.0861181359141831,2.9810000000000003,0.0,4.968,0.0,40.34866666666667,0.0861181359141803,27.566000000000003,0.2123887944313438,31.113,0.0337786915081085,41.51,0.0,100.18933333333332,0.2467312978390321,-0.3770776333333332,0.000132170546391,-0.2579506,4.964624859948888e-05,0.1191269999999999,0.0001250902074504,-0.3175141333333333,7.78316345282102e-05,5389.469400666666,0.9520495418833882,113.669761,0.0205127423081376,-965.552826358958,0.0009928676036659,-962.404286324738,0.0,-3.1485400342201424,0.0009928676036729,-1.0025886850963055,0.3232334197735429,-3.7876145394468623,0.2503226558412725,-0.15024592643125,0.2146065258785578,3.9369741655615713,0.1556328376954359,0.0388074460649313,0.0052717494216934,0.0199178992127673,0.0026388026866943,0.0130490262177347,0.0004152614169947,-68.73290928132253,0.0008867577750116,769.5654104322861,0.99055772237738,-2848.4290877731382,1.959749467873372,1182.052984648382,0.9712106595281056,-0.2925651479889766,0.0002989251457951,0.0418966853413689,0.0001846534544365,0.3344618333303455,0.0001198149410853,9.101174731485363,3.2416124477999992,[H][C][=N][C][=C][Branch1][=N][N][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][N][=C][Branch1][C][Cl][N][=C][Ring1][=N][N][Ring1][S][H],"InChI=1S/C6H6ClN5/c1-8-4-3-5(10-2-9-3)12-6(7)11-4/h2H,1H3,(H2,8,9,10,11,12)",[H]c1nc2c(N([H])C([H])([H])[H])nc(Cl)nc2n1[H]
610211,[H]c1nc2c(N([H])[H])nc(Cl)nc2n1C([H])([H])[H],183.031172872,0.0,18.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.12914345747067,2.562343225959657e-06,-30.632320753161988,0.0,-4.496822704308674,2.562343227093254e-06,-34.992447371724005,6.223129176834307e-06,-35.041024571670995,9.408401102653169e-05,-1.782333333333333,0.0381094913811944,-3.951333333333334,0.0861761761354805,-1.063,0.2901654700339101,4.4703333333333335,0.0011547005383795,17.853666666666665,0.1155176754152062,-6.668,0.1566141756036157,-16.968,0.941925156262429,-3.2750000000000004,0.3747839377561421,-5.225666666666666,1.3857814883066282,-0.8856666666666667,0.8935112385042134,0.04238268,2.652489396773873e-06,0.0234492733333333,2.6806031659550624e-06,0.0151399633333333,9.77616148256787e-07,4997.885333333333,16.620888584348524,888.752,0.0,1481.254,0.0,7367.891666666666,16.621460896482688,33.663999999999994,0.0153948043183392,2.9810000000000003,0.0,4.968,0.0,41.613,0.015394804318341,29.677333333333337,0.2001232953289883,31.05133333333333,0.0005773502691893,41.51,0.0,102.23933333333332,0.200123295328991,-0.3767693333333333,3.3934692179742184e-05,-0.2577794666666666,6.070258094457605e-05,0.1189898666666666,2.778530786824929e-05,-0.3172743666666666,4.719844630212621e-05,5385.178237,0.0405232611836376,113.58470666666666,0.0006358162732441,-965.5581352978598,3.8121724218803344e-06,-962.404286324738,0.0,-3.153848973121891,3.812172532002958e-06,-1.8597543952070243,0.0317761815950252,-3.2379262929846413,0.0707046286130282,-0.8334037795765292,0.2403061355549452,3.831437490541985,0.0029097717714655,0.0424443769501757,2.527589963539561e-06,0.0200047204174302,3.366276194761561e-06,0.0136315858847024,1.4578289803604726e-06,-68.73259914261625,0.0002242098811583,772.221606173723,0.0183107005859561,-2853.699137260441,0.0377902855235929,1184.6613868008303,0.0196983020323271,-0.2971804146718891,4.330792725051481e-05,0.0414901656327808,6.795029249142038e-05,0.3386705803046699,2.474634996049865e-05,9.215700628902496,3.2378808578133333,[H][C][=N][C][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch2][N][Ring1][=N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H6ClN5/c1-12-2-9-3-4(8)10-6(7)11-5(3)12/h2H,1H3,(H2,8,10,11)",[H]c1nc2c(N([H])[H])nc(Cl)nc2n1C([H])([H])[H]
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611106,[H]c1nc2c(SC([H])([H])[H])nc(N([H])[H])nc2n1[H],181.042216224,0.0,19.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.31499262683666,0.0002045857694831,-29.68973525253899,0.0,-4.625257374297674,0.0002045857694799,-34.16786250538633,0.0002273141060462,-34.216756356596,0.0005281281488369,-2.8823333333333334,0.9380278958183138,0.497,2.637081530783605,0.781,0.4002886458544634,3.8036666666666665,0.2072904564453785,3.925666666666667,7.812653347828338,1.8536666666666664,7.135876703904947,1.4213333333333338,7.451192544373909,-1.2976666666666663,0.0467582434799826,2.240333333333333,1.4575720679723982,-5.347333333333332,0.6311428786996909,0.0375535999999999,0.0010652929289167,0.0280448966666666,0.0012503412517122,0.0160924633333333,0.0002285315830106,5172.373,43.04251192716383,888.752,0.0,1481.254,0.0,7542.379,43.04251192716349,35.649,0.0878407650239894,2.9810000000000003,0.0,4.968,0.0,43.598000000000006,0.0878407650239891,30.500333333333334,0.604164160914344,30.934,0.0311769145362373,41.471,0.0,102.90566666666666,0.6342785928386178,-0.3607723333333332,0.0018314195295816,-0.2558455999999999,0.0001777155873861,0.1049267666666666,0.0018614622110946,-0.308309,0.0009091598264332,5897.060395333334,3.498069666000236,120.76250533333332,0.072601012901568,-904.1687154214898,0.0009889664774229,-900.8900580807071,0.0,-3.278657340782388,0.0009889664774645,-2.7419849767492988,0.6391172357466768,0.1213500698748486,2.123465159367909,0.7180897420829776,0.3794326832103619,3.37968620607154,0.037636454324555,0.0364243747203413,0.000649032647777,0.028051120087052,0.0012825472810101,0.0158867619468816,0.0002974266005342,-67.03179859098992,0.0013948232855318,780.9187416288282,2.239841795405472,-2786.835109039576,4.514304710536884,1168.7888369342638,2.2772274518779887,-0.2776793013115521,0.0005174528873216,0.0372292477086567,0.0001691304995031,0.314908549020209,0.0004857214630055,8.569102490808515,2.8552042184733324,[H][C][=N][C][=C][Branch1][#Branch2][S][C][Branch1][C][H][Branch1][C][H][H][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][=C][Ring1][=C][N][Ring1][P][H],"InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)",[H]c1nc2c(SC([H])([H])[H])nc(N([H])[H])nc2n1[H]
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618934,[H]c1nc2c([H])c([H])c([H])c([H])n2c1[H],118.053098192,0.0,15.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-23.896152737294667,9.700553413383902e-07,-20.125619505729,0.0,-3.770533231565668,9.70055341938406e-07,-23.774667591867,5.875209297589684e-06,-23.81202261272533,4.525595673337484e-06,-1.9706666666666663,0.0011547005383793,-2.839,0.0,0.0493333333333333,0.0028867513459481,3.456000000000001,0.0,0.8436666666666667,0.0005773502691896,-5.689333333333334,0.0020816659994659,0.004,0.001,-0.007,0.0127671453348037,0.1033333333333333,0.0061101009266077,-0.847,0.0009999999999999,0.1355229999999999,1.4701360481261153e-05,0.0584926,2.2884274076311983e-06,0.0408580233333333,2.13486143187728e-06,2096.6,0.4402862705103768,888.752,0.0,1481.254,0.0,4466.606333333333,0.4397548559517447,19.545333333333332,0.0005773502691885,2.9810000000000003,0.0,4.968,0.0,27.494333333333334,0.0005773502691898,10.422,0.0036055512754646,28.002,0.0,40.197,0.0,78.62033333333333,0.0030550504633049,-0.375467,1.6030907647423438e-05,-0.2557307666666666,2.5820599011891437e-05,0.1197362666666665,3.620170345896772e-05,-0.3155988666666666,1.1582026305195342e-05,3150.8538616666665,0.0340875193631965,89.77953866666667,0.0008709330246029,-379.4460785442684,9.392179425522689e-06,-376.6464863282393,0.0,-2.799592216029074,9.392179417428408e-06,-1.8530558065078968,0.0004132163039272,-2.7699076417894872,1.98788170690324e-05,0.0461977235014103,0.0021090138106205,3.3329178560699355,0.000244370865685,0.1335832148074588,1.507617177502438e-05,0.0577705968251295,1.6966692760860045e-06,0.040329398229683,1.9564382389241007e-06,-37.24629805825321,0.0002107340628233,410.92284767032703,0.0107345634355311,-1325.6631830536132,0.0211832385124344,572.5472529858827,0.0106684311264418,-0.2871377628093267,1.0239069359344733e-05,0.0285434571968688,2.101938131868561e-05,0.3156812200061956,3.111137593314775e-05,8.59012795007659,3.2581914467733317,[H][C][N][=C][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][#Branch2][C][=Ring1][=N][H],InChI=1S/C7H6N2/c1-2-5-9-6-4-8-7(9)3-1/h1-6H,[H]c1nc2c([H])c([H])c([H])c([H])n2c1[H]
618940,[H]c1nc2c([H])c([H])c([N+](=O)[O-])c([H])c2nc1[H],175.0381764,0.0,18.0,0.0,13.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-36.467695188156,2.631864325971394e-06,-31.666471175188992,0.0,-4.801224012967005,2.6318643321129293e-06,-36.336044483748,4.954517318012071e-06,-36.38224596528267,3.616132650158802e-06,4.897666666666667,0.0185831464863552,-1.5883333333333336,0.0265581123827226,1.205,0.0989999999999999,5.288666666666667,0.0011547005383795,-8.166,0.1693605621152689,7.505,0.2491505568928147,1.7543333333333333,0.6908041208138045,-5.319,0.428350323917235,5.429666666666667,0.4477860352147361,6.411666666666666,0.8452551882912835,0.0778484099999999,4.300872004608693e-06,0.01722548,1.3892443989373544e-07,0.0141050933333333,8.559400290918847e-07,4296.142666666667,2.0961398649261995,888.752,0.0,1481.254,0.0,6666.148666666667,2.0961398649269176,31.384,0.0,2.9810000000000003,0.0,4.968,0.0,39.333,0.0,25.04533333333333,0.0047258156262531,30.824,0.0,41.37,0.0,97.23933333333332,0.0047258156262588,-0.3832341999999999,1.4997333096211996e-05,-0.3401800333333333,2.3410325357221187e-05,0.0430542333333333,2.196117786762101e-05,-0.3617071,1.6302453803021027e-05,5176.225450333333,0.0192270025320142,112.75805666666668,0.0002251584627272,-621.7911211433536,9.975787828439867e-06,-618.4178686381474,0.0,-3.37325250520621,9.975787808392344e-06,4.118449446570532,0.0135086213370588,-1.2473694403930573,0.0177148054097074,0.961779366487812,0.0751063233285188,4.409837553699328,0.0005038230922112,0.0772843086593568,3.22982622609978e-06,0.0166619754523054,1.901461104645161e-07,0.013707362493223,8.25936804719997e-07,-57.6594574134453,0.0001544663601007,729.3690221076534,0.0098297894461821,-2290.2862745493862,0.019163575536787,996.7943181688228,0.009487494474932,-0.3520170527374277,1.1731843100872408e-05,-0.0484112270649903,1.495480377827814e-05,0.3036058256724373,1.712510249177411e-05,8.26153956470296,1.1715659649266663,[H][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][H][=C][Ring1][N][N][=C][Ring1][S][H],InChI=1S/C8H5N3O2/c12-11(13)6-1-2-7-8(5-6)10-4-3-9-7/h1-5H,[H]c1nc2c([H])c([H])c([N+](=O)[O-])c([H])c2nc1[H]
619155,[H]c1nc2c([H])c([H])n([H])c2nc1[H],119.04834716,0.0,14.0,0.0,9.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-24.15927546934533,2.05761229952172e-06,-20.544664531707,0.0,-3.6146109376383344,2.0576122989253254e-06,-24.049604585666668,2.011947615882032e-06,-24.08694104965667,1.778138308552372e-06,2.17,0.0017320508075686,-1.5823333333333334,0.0011547005383793,-0.4676666666666667,0.0075055534994651,2.7270000000000003,0.0009999999999999,7.854333333333334,0.0058594652770828,-2.2983333333333333,0.0032145502536643,-6.105333333333334,0.0041633319989326,-1.4126666666666663,0.0225462487641144,-0.3396666666666666,0.0144337567297406,-1.7493333333333334,0.0090184995056458,0.1340113666666666,8.808140174484917e-06,0.05945764,5.000569967516098e-06,0.0411848966666666,2.492114229592502e-06,2088.8863333333334,0.0514328040587567,888.752,0.0,1481.254,0.0,4458.892333333333,0.0514328040587803,19.194666666666667,0.0015275252316501,2.9810000000000003,0.0,4.968,0.0,27.143666666666665,0.0015275252316501,10.371,0.001000000000001,27.989,0.0,40.221,0.0,78.58133333333332,0.0011547005383786,-0.3521073333333333,6.092892033633635e-06,-0.2752676333333333,5.107184482017924e-06,0.0768396666666666,1.0147577707627224e-05,-0.3136874999999999,2.443358344593833e-06,2885.300156,0.0123762224039845,85.216552,0.0003455083211715,-395.4737440966476,5.354341481389964e-06,-392.86831072721424,0.0,-2.605433369433418,5.35434151132184e-06,2.1057946904337554,0.0011869362377588,-1.5090797758623158,0.0007707759462771,-0.4486281658578188,0.0060489021901047,2.629255704926299,0.0008175356716258,0.134053927653871,1.1700219349926013e-05,0.059319945735793,5.588917140361116e-06,0.0411227939403385,2.482081242436101e-06,-38.10561173459387,0.0001727839117724,411.6067328904233,0.010699858791126,-1349.7891448207256,0.0211374373002034,580.8200207148848,0.0106147939216045,-0.3109639909090562,5.933527154405344e-06,0.0159711064823609,1.05540729413099e-05,0.3269350973914171,1.4708333858904476e-05,8.896361709156809,2.0909149055333325,[H][C][=N][C][C][Branch1][C][H][=C][Branch1][C][H][N][Branch1][C][H][C][=Ring1][Branch2][N][=C][Ring1][N][H],"InChI=1S/C6H5N3/c1-2-8-6-5(1)7-3-4-9-6/h1-4H,(H,8,9)",[H]c1nc2c([H])c([H])n([H])c2nc1[H]
619614,[H]c1nc2c(c(=O)n([H])c(=O)n2C([H])([H])[H])n1[H],166.049075432,0.0,18.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.81149441103133,2.458205460659022e-05,-31.07918535767399,0.0,-4.732309053357341,2.458205460504908e-05,-35.67259883617867,2.454156684607143e-05,-35.71904873380533,1.4084723628699194e-05,3.2,0.0050000000000001,-2.901666666666667,0.0098657657246326,0.0423333333333333,0.1068004369529138,4.321000000000001,0.0050000000000002,3.985333333333333,0.0318956632370817,-1.9463333333333332,0.0442304570780513,-9.487333333333334,0.0998114889846537,-0.4393333333333333,0.1202344931096452,-2.033,0.4157366955177278,5.502333333333333,0.1313481379134598,0.0463789833333333,8.663909817935205e-06,0.03574327,7.27648953823523e-06,0.02026323,6.090155991436045e-07,4469.44,16.042370554254408,888.752,0.0,1481.254,0.0,6839.446333333333,16.0418186105355,31.376666666666665,0.0035118845842835,2.9810000000000003,0.0,4.968,0.0,39.32566666666667,0.0035118845842846,26.296333333333333,0.0631690852659208,30.253,0.0,41.212,0.0,97.76233333333334,0.0631690852659261,-0.3987166666666666,8.940192018821124e-05,-0.2732187333333333,7.591655506760482e-05,0.1254979333333332,1.396650755671317e-05,-0.3359676999999999,8.264339054034628e-05,4386.736215333333,0.0444060712329521,101.27765166666666,0.0013150948001365,-601.133091955915,3.26094924063694e-05,-597.8465790318191,0.0,-3.2865129240958595,3.26094923898898e-05,3.269608399764876,0.0060720067652354,-2.509673159985065,0.0107699096307947,0.0971851621416846,0.0962757955898398,4.123648374554981,0.0085518322947094,0.043660235163446,2.6938964452465897e-05,0.0357599827912043,7.61010041280643e-06,0.0197316481693582,5.338671385522538e-06,-55.34042703323345,0.0001289017022726,707.0640211361439,0.005342667561045,-2219.976992227527,0.0092324009090323,967.1296658777276,0.0040319322871539,-0.3049744373089602,7.598690804433009e-05,0.0279238372245787,0.0001616794714204,0.332898274533539,8.571959387503708e-05,9.058628107641944,3.4149744631066654,[H][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][Ring1][S][H],"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",[H]c1nc2c(c(=O)n([H])c(=O)n2C([H])([H])[H])n1[H]
619620,[H]c1nc2c(c(Br)c1Br)n([H])c(=O)c(=O)n2[H],318.8592005360001,0.0,17.0,0.0,14.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.62134763255266,9.405143487808232e-07,-37.18288801842,0.0,-4.438459614132664,9.4051435011247e-07,-41.512000309394,2.523645708605406e-06,-41.56538912973233,2.982233048951815e-06,3.517666666666667,0.0025166114784235,-1.7993333333333332,0.0025166114784235,0.182,0.0235159520326096,3.955333333333333,0.002081665999466,-27.408,0.0045825756949555,-6.664666666666666,0.0045092497528227,7.923999999999999,0.0072111025509282,0.56,0.0939521154631443,1.147333333333333,0.0200333056017556,19.48333333333333,0.0041633319989323,0.0255744699999999,2.8246946738221254e-06,0.0082018286666666,7.49977555219809e-07,0.0062102173333333,3.5946117079093493e-07,5865.399333333334,1.3587068607075057,888.752,0.0,1481.254,0.0,8235.405666666667,1.358129718891059,38.21333333333334,0.0015275252316511,2.9810000000000003,0.0,4.968,0.0,46.16233333333333,0.0015275252316511,35.70933333333333,0.0115470053837943,33.48266666666667,0.0005773502691928,43.174,0.0,112.36633333333332,0.0115470053837963,-0.4277811333333333,5.084617324216718e-06,-0.3261091666666666,1.926663783156119e-05,0.1016719333333333,2.055731824273873e-05,-0.3769451666666666,9.65004317781764e-06,8079.467926333334,0.0091279685760554,141.64966533333333,8.264583068967742e-05,-5730.471769496015,1.0878676009132729e-05,-5727.3291267383975,0.0,-3.1426427576179776,1.087867447126214e-05,4.401554382925816,0.0018082483129238,0.4223861263659373,0.0013649207643182,-0.0329927962502655,0.0170282750070438,4.421919712349407,0.0018725732083276,0.0231538967487063,3.643545624664344e-06,0.006479495587025,7.340220048451003e-07,0.0050627348033867,3.093575733779447e-07,-190.55784933787015,0.0002840823693689,1572.168805152682,0.0331495383171745,-11085.484559996214,0.0668378118004381,3973.4119184007272,0.0338832156125019,-0.3184326806577098,4.925768372593536e-06,-0.016081966704732,2.198131002958638e-05,0.3023507139529777,1.808456346399912e-05,8.22738621766006,2.766635646706667,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][Br][=C][Ring1][#Branch1][Br][N][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C7H3Br2N3O2/c8-2-1-10-5-4(3(2)9)11-6(13)7(14)12-5/h1H,(H,11,13)(H,10,12,14)",[H]c1nc2c(c(Br)c1Br)n([H])c(=O)c(=O)n2[H]
619621,[H]c1nc2c(c(Br)c1Cl)n([H])c(=O)c(=O)n2[H],274.9097161160001,0.0,17.0,0.0,14.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.093735817773336,7.359992944431248e-07,-37.617073782147,0.0,-4.476662035626338,7.359992949487462e-07,-41.984080061979,4.023237960628902e-06,-42.036304744686,1.8979343283140128e-06,4.661333333333333,0.0075055534994649,-2.8796666666666666,0.0025166114784238,-0.71,0.0671043962792304,5.525333333333333,0.0020816659994663,-17.584666666666667,0.047689970993211,2.454333333333333,0.0276103845198385,2.7870000000000004,0.0325115364140176,3.623666666666667,0.2562232099817136,-1.206,0.1682498142643848,14.797666666666666,0.079876988759801,0.0274669633333333,7.99770800500682e-06,0.01081889,2.8851169820306568e-06,0.0077616889999999,8.739811210197877e-07,5692.716333333333,1.286328625714374,888.752,0.0,1481.254,0.0,8062.722333333334,1.286328625714645,37.798,0.0043588989435421,2.9810000000000003,0.0,4.968,0.0,45.74699999999999,0.0043588989435419,34.27133333333333,0.0101159939369962,32.915,0.0,42.73,0.0,109.916,0.0103923048454136,-0.4243229666666666,2.8347369072488847e-05,-0.3208871666666666,2.390697248368575e-05,0.1034357999999999,1.628404126747894e-05,-0.3726050666666666,2.497285192628851e-05,7447.052577666666,0.0034695322934057,134.99633,3.774917218927699e-05,-3616.623189112309,2.8693851223678334e-06,-3613.460604730624,0.0,-3.1625843816841552,2.869384807240753e-06,4.29921280044368,0.0033777520667957,-0.8262885709487096,0.0009544421107703,-0.5115802030969796,0.0396922863197839,4.407805734240236,0.0027252211647092,0.0246202193876037,7.686309211893719e-06,0.0094932301059705,2.8856456002579336e-06,0.0068514326190527,9.378761274280474e-07,-142.7484764769596,0.0001939324551123,1303.808639335186,0.0269430547881934,-7602.371304549052,0.0533887197672057,2824.697664991877,0.0266374043624017,-0.3187339304330895,7.297367380842046e-06,-0.0156131120772918,3.3779955982014114e-05,0.3031208183557975,3.6086654433990296e-05,8.24834183660695,2.814632928119999,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl][N][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C7H3BrClN3O2/c8-3-2(9)1-10-5-4(3)11-6(13)7(14)12-5/h1H,(H,11,13)(H,10,12,14)",[H]c1nc2c(c(Br)c1Cl)n([H])c(=O)c(=O)n2[H]
619623,[H]c1nc2c(c(Br)c1[H])n([H])c(=O)c(=O)n2[H],240.948688468,0.0,17.0,0.0,13.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.04802728602467,5.991352788707292e-07,-33.528031411122,0.0,-4.519995874902665,5.991352833315474e-07,-37.930070849711,8.992876604686498e-06,-37.978985278374665,9.898116838351196e-06,6.169,0.0036055512754634,-1.348,0.0017320508075689,0.2639999999999999,0.0086602540378443,6.321000000000001,0.0050000000000002,-15.532666666666666,0.0223009715782375,-1.4806666666666668,0.0041633319989322,1.3363333333333334,0.0092915732431775,-1.9536666666666669,0.0570467644422831,0.0143333333333333,0.0047258156262526,14.196333333333332,0.0136503968196292,0.0336306133333333,8.820217306469584e-06,0.0141507233333333,8.76717362285766e-07,0.0099599353333333,4.1094322403067836e-07,4839.564666666666,1.3465921183990948,888.752,0.0,1481.254,0.0,7209.570666666666,1.3465921183982468,33.87466666666666,0.0025166114784205,2.9810000000000003,0.0,4.968,0.0,41.82366666666667,0.0025166114784226,28.416666666666668,0.0116761865920925,32.199,0.0,42.333,0.0,102.949,0.0117898261225468,-0.4190463333333333,1.3950029868517294e-05,-0.3137791333333333,2.675992027891365e-05,0.1052672,4.021280890462771e-05,-0.3664127666666666,7.136058669469898e-06,6084.449229000001,0.0187820107816208,122.375057,0.000152568017616,-3157.176966984902,3.2684310457898106e-06,-3153.9744479362903,0.0,-3.2025190486112174,3.2684308693265045e-06,5.6227001565787385,0.0060426146061001,0.4201442544733157,0.0009606446391928,0.2468576773529665,0.0099895192679484,5.64378293774103,0.005821628455352,0.028862683415265,4.276335935134469e-06,0.013033966396736,1.6375642551881606e-06,0.008993569502765,5.54362398724565e-07,-122.27137356112576,0.0003960769358705,1048.0378596694193,0.0469918472013505,-6457.425660069684,0.0924404987090686,2374.491438082449,0.0458293710348869,-0.3181939961944991,2.63939000397222e-05,-0.008895685411299,2.2541225675037177e-05,0.3092983107831999,4.309405113468653e-06,8.416440054045967,2.8644678860800004,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][Br][=C][Ring1][#Branch1][H][N][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C7H4BrN3O2/c8-3-1-2-9-5-4(3)10-6(12)7(13)11-5/h1-2H,(H,10,12)(H,9,11,13)",[H]c1nc2c(c(Br)c1[H])n([H])c(=O)c(=O)n2[H]
619684,[H]c1nc2c(c(C(F)(F)F)c1[H])n([H])c(=O)c(=O)n2[H],231.025561028,0.0,20.0,0.0,16.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-50.31489600478,8.506568280266064e-07,-45.13100830396701,0.0,-5.183887700812991,8.506568261611945e-07,-50.181014327283,7.945275248189795e-06,-50.234263928171,1.9547953362817883e-06,-3.9936666666666665,0.0906329594205844,4.224666666666667,0.0140118997046558,-1.1986666666666668,0.2745037947521551,5.941333333333333,0.0020816659994659,-15.645666666666669,0.4567913455105448,4.7636666666666665,0.1057087192871681,4.305,0.0392810386828047,-8.372333333333334,0.6974570476619574,1.492,0.5598687346155347,11.340666666666666,0.4352945363008061,0.0301330733333333,2.365847275994172e-06,0.01403127,1.331315139251901e-06,0.0100750466666666,6.171169527191217e-07,6295.711,2.8547160979683897,888.752,0.0,1481.254,0.0,8665.716999999999,2.854716097968011,43.01833333333334,0.0005773502691893,2.9810000000000003,0.0,4.968,0.0,50.96733333333333,0.0005773502691913,37.571666666666665,0.012662279942149,32.305,0.0,42.196000000000005,0.0,112.07333333333332,0.0128582010146578,-0.4257431333333333,9.728480525424033e-06,-0.3245622999999999,1.86815416921306e-06,0.1011808666666666,1.15049264810081e-05,-0.3751526999999999,4.003748243852984e-06,6131.047719666666,0.0061092343492897,118.75432933333332,4.2015870014761714e-05,-920.5736534026316,5.089467832600259e-06,-916.7587898508172,0.0,-3.8148635518147103,5.089467712547552e-06,-4.208106193904809,0.0703283515220342,2.904373736542427,0.0142143800139881,-1.2360355021461469,0.2150040733838746,5.263608736555331,0.0013909640176481,0.0283776465815489,2.4300519572530747e-06,0.0140302866997811,1.3783975460557951e-06,0.0098704224396325,5.9566924449906e-07,-79.83937862198117,0.0003978466043832,1133.8118227492791,0.0196289519641194,-3513.8456962569453,0.0386014477709503,1539.3113904270513,0.019271619287702,-0.3235369726578492,1.4202342060285736e-05,-0.0199687457826423,1.3669776505183748e-05,0.3035682268752069,2.171204678566378e-05,8.260516448792005,2.753273035213333,[H][C][=N][C][=C][Branch1][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][H][N][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][S][H],"InChI=1S/C8H4F3N3O2/c9-8(10,11)3-1-2-12-5-4(3)13-6(15)7(16)14-5/h1-2H,(H,13,15)(H,12,14,16)",[H]c1nc2c(c(C(F)(F)F)c1[H])n([H])c(=O)c(=O)n2[H]
619945,[H]c1nc2c(c(Cl)c1Br)n([H])c(=O)c(=O)n2[H],274.9097161160001,0.0,17.0,0.0,14.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.094501479816,7.444209886874703e-07,-37.617073782147,0.0,-4.477427697668996,7.444209891734748e-07,-41.98478264917633,2.988315566979322e-06,-42.03702883139767,2.389658020075085e-06,-3.435333333333334,0.0011547005383794,-0.5256666666666666,0.0028867513459481,-0.3373333333333332,0.0081445278152471,3.491666666666667,0.001527525231652,-32.828,0.0088881944173154,-0.0399999999999999,0.0209523268397569,15.76,0.0096436507609936,-2.6556666666666664,0.0362261415739149,-0.4446666666666667,0.0136503968196288,17.068,0.0139999999999989,0.0380473133333333,3.070510272467143e-06,0.008410687,7.439274158145901e-07,0.0068880383333333,4.990333989618446e-07,5697.934666666667,0.9761482127900144,888.752,0.0,1481.254,0.0,8067.941,0.9759472321798468,37.79866666666666,0.0051316014394484,2.9810000000000003,0.0,4.968,0.0,45.74766666666667,0.0051316014394496,34.27166666666667,0.0055075705472836,32.96,0.0,42.73,0.0,109.96133333333334,0.0049328828623173,-0.4239552666666665,4.193248541800891e-06,-0.320383,3.351880069459107e-05,0.1035722666666666,2.9699214355444295e-05,-0.3721691333333332,1.8723870682446816e-05,7447.609271333334,0.0129931393177539,135.00028133333333,0.0001490178960204,-3616.623684196671,5.346598579007948e-06,-3613.460604730624,0.0,-3.163079466047293,5.346598503704115e-06,-4.345647752634085,0.002660886814628,-0.1008344432038741,0.0031503245117857,-0.2579151751796533,0.0074464133915521,4.354467461781252,0.002336474878777,0.0362199633242004,3.6673734544533785e-06,0.0072333375429428,9.056761768658812e-07,0.0060292666243735,5.900424972373556e-07,-142.747508345213,0.0001327569629469,1281.384243414091,0.0393957920048736,-7557.747461736976,0.0787001353906726,2802.4966663029154,0.0394371247251701,-0.3189000565749569,1.6807542775174663e-06,-0.0152872145467217,4.2523961683142665e-05,0.3036128420282352,4.2190517369111305e-05,8.26173048956712,2.8183463771733326,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br][N][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C7H3BrClN3O2/c8-2-1-10-5-4(3(2)9)11-6(13)7(14)12-5/h1H,(H,11,13)(H,10,12,14)",[H]c1nc2c(c(Cl)c1Br)n([H])c(=O)c(=O)n2[H]
619946,[H]c1nc2c(c(Cl)c1Cl)n([H])c(=O)c(=O)n2[H],230.960231696,0.0,17.0,0.0,14.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-42.56597791857033,1.4184056597462418e-07,-38.051259545874,0.0,-4.514718372696339,1.4184056690066106e-07,-42.45596018895767,2.844291003692304e-06,-42.507010346472335,3.369283410819183e-06,5.300666666666667,0.0028867513459476,0.742,0.0,0.1446666666666666,0.008736894948054,5.355,0.002645751311064,-22.47266666666667,0.001154700538378,-3.564,0.0043588989435406,9.886666666666668,0.006027713773342,-1.0653333333333332,0.0352751092604026,0.102,0.0381182371050918,12.586333333333334,0.0064291005073275,0.03839498,2.3124229716927125e-06,0.0119190066666666,6.1370459777762e-07,0.0090955033333333,4.803928947578109e-07,5532.308333333333,1.1715640543026993,888.752,0.0,1481.254,0.0,7902.315,1.171005123814774,37.394666666666666,0.0023094010767572,2.9810000000000003,0.0,4.968,0.0,45.34366666666667,0.0023094010767572,32.908,0.0132287565553236,32.328,0.0,42.208,0.0,107.444,0.0132287565553283,-0.4203111333333333,1.8766281819648485e-05,-0.3151293666666666,2.09309181197016e-05,0.1051817666666666,3.141692749671151e-05,-0.3677202666666666,1.216566205894552e-05,6842.920113,0.0040284434960041,128.35561833333335,3.917056717271158e-05,-1502.7745574491394,7.875751280018072e-06,-1499.592082722853,0.0,-3.182474726286273,7.875751224240181e-06,4.294546986403639,0.0031783156454174,0.7005771772116138,0.0010417771336494,0.1082562831900858,0.0069523386947997,4.352665110192501,0.0034078637559228,0.0363436726938919,2.0175353753739408e-06,0.0115373768192546,5.516102047171691e-07,0.0087573622174398,4.271144347524621e-07,-94.93983895945978,0.0003101990665196,1061.9926508321548,0.0269848812239353,-4172.57947419816,0.0541992608572709,1702.7613677124243,0.0275233602119534,-0.3190988164919254,2.5506118223710518e-05,-0.01475883836622,2.798875291762272e-05,0.3043399781257053,1.195823997043914e-05,8.281516880769818,2.8621431254733327,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C7H3Cl2N3O2/c8-2-1-10-5-4(3(2)9)11-6(13)7(14)12-5/h1H,(H,11,13)(H,10,12,14)",[H]c1nc2c(c(Cl)c1Cl)n([H])c(=O)c(=O)n2[H]
619958,[H]c1nc2c(c(Cl)c1[H])n([H])c(=O)c(=O)n2[H],196.999204048,0.0,17.0,0.0,13.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.520612053362335,1.5018761019156642e-06,-33.962217174849,0.0,-4.55839487851333,1.5018761007411457e-06,-38.402280076906,2.1747298789010197e-06,-38.449934989734665,3.592043900272083e-06,-6.659,0.0,0.011,0.0036055512754639,0.1746666666666666,0.0285890421898554,6.662333333333334,0.0015275252316515,-18.308,0.0017320508075691,-3.636,0.0095393920141695,7.333666666666667,0.0058594652770818,0.366,0.1055319856725912,-0.2643333333333333,0.0332615894589139,10.973999999999998,0.0079372539331944,0.0397084433333333,3.138826744716577e-06,0.0193880066666666,6.301058112193464e-07,0.0130273833333333,3.600462933194044e-07,4680.007666666667,0.2292167823984012,888.752,0.0,1481.254,0.0,7050.014,0.2295103483509829,33.455666666666666,0.0045092497528215,2.9810000000000003,0.0,4.968,0.0,41.40466666666666,0.0045092497528215,27.115,0.005999999999998,31.45433333333333,0.0005773502691877,41.729,0.0,100.298,0.0060000000000002,-0.4139907999999999,6.63400331623497e-06,-0.3070995666666666,1.4302913456180336e-05,0.1068912666666666,8.32666399786397e-06,-0.3605451666666666,1.0341340983321028e-05,5542.138834,0.013059221148619,115.75756133333334,0.0001527296085808,-1043.328583477983,2.0785893382495918e-06,-1040.105925928519,0.0,-3.222657549464278,2.0785892462617497e-06,-5.678436930471796,0.0008498991360478,0.1082284896153972,0.0028352163827777,0.1589907784608813,0.0226220631378523,5.681723606190112,0.0014082730867627,0.0366414837197622,2.93179311489253e-06,0.0194450792037408,6.95514129329579e-07,0.0127035903261766,4.3471269781731204e-07,-74.4648432105762,0.0002032621593682,852.2366092649296,0.0168710471639798,-3119.616754737232,0.033886280795297,1298.5251935792005,0.0172156398353573,-0.3180193780298145,3.112722540963094e-06,-0.0077052962690118,3.871917438211195e-06,0.3103140817608026,6.847082878158323e-06,8.444080604425904,2.908661013773333,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][H][N][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C7H4ClN3O2/c8-3-1-2-9-5-4(3)10-6(12)7(13)11-5/h1-2H,(H,10,12)(H,9,11,13)",[H]c1nc2c(c(Cl)c1[H])n([H])c(=O)c(=O)n2[H]
620102,[H]c1nc2c(c(N([H])[H])nc(=O)n2[H])n1[H],151.04940978,0.0,16.0,0.0,11.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-31.981429681947333,1.7810355213605186e-06,-27.73062343327599,0.0,-4.250806248671343,1.7810355223865133e-06,-31.86035573634033,1.1450964004482137e-05,-31.90342436449633,3.4702857032570204e-05,-9.176,0.0157162336455011,0.438,0.045177427992306,0.3576666666666666,0.6479022560026576,9.209666666666667,0.004509249752823,-4.729666666666667,0.0500233278914282,12.584,0.0525071423713,1.2173333333333334,0.3519678015576614,1.0783333333333331,0.8531291422365861,-1.0456666666666663,2.0850806539156546,3.512333333333333,0.3835418273582859,0.06391294,4.3596215432123576e-06,0.0378737266666666,2.028948824718934e-06,0.0237878633333333,1.56311654503111e-07,3667.286,7.55422087312777,888.752,0.0,1481.254,0.0,6037.292,7.554220873127853,28.401,0.0260576284415905,2.9810000000000003,0.0,4.968,0.0,36.35,0.0260576284415885,19.997333333333334,0.0497426711519722,29.718000000000004,0.0,40.93,0.0,90.64533333333333,0.0497426711519679,-0.3815937333333333,5.89136939372493e-05,-0.2694099666666666,0.0001144278083917,0.1121837666666666,5.561882175431701e-05,-0.3255018666666666,8.660544632603376e-05,3711.394717333333,0.0097951466213317,94.14685866666666,0.0002344788547749,-541.9822799316503,8.313275478153987e-06,-539.0917239792891,0.0,-2.8905559523610687,8.31327552854781e-06,-8.810747751534175,0.0154832427176548,0.8204150777397121,0.0383935166353383,0.3608717536252474,0.5540062801306977,8.867825342673148,0.0050184043575207,0.0615536788124965,5.73839807114978e-06,0.0364620515008226,2.527534295244809e-06,0.0229067871081797,3.8401899697332257e-07,-50.143973528265725,0.0001546141406935,598.5445109606864,0.002483083475962,-1923.2627454362605,0.0056604368029622,832.8874446379933,0.0035408998251189,-0.2911092528574908,4.279510467964513e-05,0.0263687454705443,0.0001059566058966,0.3174779983280352,6.918266826881957e-05,8.639020803703497,3.0526773482733325,[H][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=Branch1][C][=O][N][Ring1][#Branch2][H][N][Ring1][=C][H],"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)",[H]c1nc2c(c(N([H])[H])nc(=O)n2[H])n1[H]
620127,[H]c1nc2c(c(N([H])[H])nn2[H])c([H])c1Br,211.96975826,0.0,16.0,0.0,11.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.168544057560336,4.155995995503525e-07,-27.19882806422,0.0,-3.969715993340335,4.155995982338434e-07,-31.04979183296833,1.1183984011931727e-05,-31.0952107093,1.6147128155165953e-05,-3.4873333333333334,0.0555187655962679,-0.571,0.1558845726811989,0.4056666666666667,0.9767273587513218,3.648,0.0036055512754638,-11.751333333333331,0.3112175016501054,9.845666666666666,0.4728851164218779,8.004333333333333,0.7478190511971016,1.702333333333333,3.146986548006415,-0.621,2.381048298544152,3.747,0.4368901463754934,0.06918961,7.256052645900152e-06,0.0137062966666666,1.4023313921219404e-06,0.0114431166666666,8.631531343464878e-07,3999.422666666667,2.81500716399325,888.752,0.0,1481.254,0.0,6369.429,2.814506528683203,29.505,0.014177446878758,2.9810000000000003,0.0,4.968,0.0,37.45433333333333,0.0137961347243813,22.262666666666664,0.0162583311976764,31.376,0.0,41.953,0.0,95.59233333333331,0.0168027775481706,-0.3787126333333333,8.86236048315102e-05,-0.2823668,3.6906503491883394e-05,0.0963458333333333,5.389826837045039e-05,-0.3305397333333333,6.227714936738601e-05,5096.0776860000005,0.0104988515084695,113.18577733333332,0.0001140233894133,-3024.067380332153,1.0830169216747576e-05,-3021.247898930913,0.0,-2.8194814012393485,1.0830169262070314e-05,-1.4757374639932888,0.0477330481808755,-1.470006632995527,0.1517611448794906,0.1100621160926167,0.909161939099548,2.2178248350808527,0.0040213758052399,0.0690028642707427,7.145446680457488e-06,0.0105949272379414,1.0352179324686594e-06,0.009187776533633,7.004360476436936e-07,-111.45238795172337,0.0001199625357814,808.9837196789794,0.0142098983560805,-5799.654747889083,0.0269315966869808,2078.064196235088,0.0127264390214749,-0.2863978419459489,9.369354330985644e-05,0.0115579095640135,2.364870952774625e-05,0.2979557515099625,7.365211544430492e-05,8.107793136638195,2.621705009166667,[H][C][=N][C][=C][Branch1][=C][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][Ring1][Branch2][H][C][Branch1][C][H][=C][Ring1][=C][Br],"InChI=1S/C6H5BrN4/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H3,8,9,10,11)",[H]c1nc2c(c(N([H])[H])nn2[H])c([H])c1Br
620938,[H]c1nc2c(c([H])c([H])n2[H])c(Br)c1[H],195.96361026,0.0,15.0,0.0,10.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.47686171265133,1.0017770714430355e-06,-23.780476113027003,0.0,-3.6963855996243375,1.0017770723490368e-06,-27.36358030944733,1.7944704966698631e-06,-27.405996920271665,1.3459040449279315e-06,2.134,0.0017320508075686,-3.09,0.0017320508075689,-0.3776666666666666,0.0168027775481714,3.774,0.0009999999999998,11.172,0.0060827625302982,-1.3786666666666667,0.0025166114784236,-12.439333333333332,0.0040414518843271,-0.958,0.0270739727413617,-0.6933333333333334,0.0392470805708314,1.2673333333333334,0.0098657657246325,0.0619062033333333,2.679726354190555e-06,0.0230293733333333,2.155326734705044e-06,0.0167852166666666,1.035583571390996e-06,3099.3853333333336,0.7751324617980339,888.752,0.0,1481.254,0.0,5469.391666666666,0.7752633961005464,24.30033333333333,0.0056862407030767,2.9810000000000003,0.0,4.968,0.0,32.24933333333333,0.0056862407030749,16.962333333333333,0.0037859388972011,30.59,0.0,41.721,0.0,89.27333333333333,0.003785938897211,-0.3868012333333333,6.174409553401532e-06,-0.2707623999999999,1.5012328267133783e-05,0.1160388333333333,9.49859638756257e-06,-0.3287818333333333,1.0454345189128024e-05,4580.814566,0.0212135652117222,108.539878,0.00031332570912,-2952.764301600031,7.75678442606755e-06,-2950.0011651303425,0.0,-2.7631364696887126,7.756784333291645e-06,1.8944788334802607,0.0014105888294724,-1.1281513326016848,0.0007622898049705,-0.2411010334688628,0.0140425416542806,2.218115911723095,0.0004992064732299,0.0618458287871942,3.519456627299569e-06,0.016799322576891,9.076293063678752e-07,0.0132108423377093,4.560711586177018e-07,-105.53354889987205,4.076865866253371e-05,714.6210825303812,0.0109438751395948,-5514.37590597731,0.0222725732373846,1952.5317994818015,0.0112868093186706,-0.3020862812469682,9.172798272099296e-06,0.024809201365343,2.2567557773696865e-05,0.3268954826123113,1.5902297444906844e-05,8.89528373555665,3.157579109366666,[H][C][=N][C][=C][Branch1][=N][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][#Branch1][H][C][Branch1][C][Br][=C][Ring1][=N][H],"InChI=1S/C7H5BrN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)",[H]c1nc2c(c([H])c([H])n2[H])c(Br)c1[H]
620949,[H]c1nc2c(c([H])c([H])n2[H])c(Cl)c1C([H])([H])[H],166.029775904,0.0,18.0,0.0,11.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.119008461117332,2.252387184642442e-05,-26.794923775990995,0.0,-4.324084685126339,2.252387185040196e-05,-30.976278218656,3.535767851715422e-05,-31.021406563236667,0.0001345520987123,1.596,0.0049999999999999,0.6456666666666666,0.0283783955383902,0.2973333333333333,0.0487886598845811,1.747,0.002,11.973333333333334,0.024684678108765,0.6623333333333333,0.1754603468973355,-7.963333333333334,0.1804281943969219,0.7916666666666666,0.2499606635719574,-1.4233333333333331,0.2323237683349108,-4.0103333333333335,0.1575573969489637,0.0535852099999999,3.2301611414916635e-05,0.03009389,9.188345879427891e-06,0.0193400033333333,4.384442191812924e-07,4087.1656666666654,23.98856294848307,888.752,0.0,1481.254,0.0,6457.172,23.98805335995324,29.945666666666668,0.0180369990112939,2.9810000000000003,0.0,4.968,0.0,37.894666666666666,0.0180369990112941,23.43233333333333,0.3453785362950805,30.327,0.0,41.221,0.0,94.98066666666666,0.3454060412519353,-0.3771013333333333,1.2798567628183116e-05,-0.2577129,1.1920151005762856e-05,0.1193884333333333,6.690540586045973e-06,-0.3174071,1.1887388275035977e-05,5171.0687450000005,0.1048014062930291,113.514047,0.0014010524615527,-878.195251338269,6.42563166368951e-05,-874.9357281251931,0.0,-3.259523213075757,6.425631664843404e-05,1.5957540368111498,0.0024158728920467,0.3604209718016243,0.0232696773919857,0.1990143519748651,0.0329724956395541,1.6483414713430478,0.0012220395396789,0.0505631880476352,4.476204920886009e-05,0.0301283773707552,8.912688016314658e-06,0.0189452644969448,5.534261271040194e-06,-61.92080966583302,0.0003922379673416,660.8944244792428,0.0122908774188625,-2512.0311011653066,0.0243076890413462,1034.871992250669,0.0115698030391026,-0.2976827685507159,1.829637173920892e-06,0.0299017105335752,3.9948274366274326e-05,0.3275844790842911,3.984667678485728e-05,8.91403229415428,3.248726414806666,[H][C][=N][C][=C][Branch1][=N][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][#Branch1][H][C][Branch1][C][Cl][=C][Ring1][=N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C8H7ClN2/c1-5-4-11-8-6(7(5)9)2-3-10-8/h2-4H,1H3,(H,10,11)",[H]c1nc2c(c([H])c([H])n2[H])c(Cl)c1C([H])([H])[H]
621774,[H]c1nc2c(c([H])c1Br)c1c([H])c(C#N)nc([H])c1n2[H],271.96975826000016,0.0,21.0,0.0,16.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.864051021464334,1.6397590096591102e-06,-36.165309921045,0.0,-5.698741100419333,1.6397590076391774e-06,-41.71444152728167,1.100471890859736e-06,-41.76774104518666,3.0550601585096947e-06,2.426333333333333,0.0011547005383794,-4.128333333333333,0.0056862407030776,0.62,0.0370270171631472,4.829666666666667,0.0011547005383797,-34.788666666666664,0.0104083299973281,2.897333333333333,0.0240277617212534,14.834666666666664,0.0274286954362268,-1.4633333333333332,0.1498743918530892,0.0256666666666666,0.093302375818268,19.954,0.0229999999999996,0.0316057499999999,7.401297183606058e-06,0.0061018203333333,5.212919847196898e-07,0.0051144453333333,1.887599886982623e-07,6015.284666666666,0.7005949852326613,888.752,0.0,1481.254,0.0,8385.291,0.7001906883130823,41.922,0.0009999999999976,2.9810000000000003,0.0,4.968,0.0,49.871,0.0009999999999994,35.726,0.008544003745319,33.759,0.0,42.693000000000005,0.0,112.17833333333334,0.009073771725879,-0.3991684333333333,2.0601051753095256e-05,-0.3066640666666666,7.365007354635634e-06,0.0925043666666666,1.7320892971592266e-05,-0.3529162999999999,1.2818736287205684e-05,9670.224087666667,0.0391868655844714,157.00488033333332,0.0003239295190812,-3214.3993719902387,4.763746365238855e-06,-3210.238396450722,0.0,-4.160975539516282,4.763746267933192e-06,4.4007627094635255,0.0016698145521846,-2.823438192224786,0.0042564071129513,0.4982827338521103,0.0313008773753942,5.252377372557786,0.000744534276225,0.0293620453381036,1.1548531167827469e-05,0.0054922843291449,2.375533890496191e-07,0.0046415481623603,1.338690386770337e-07,-130.17050120929682,5.134715830328466e-05,1230.4997190539234,0.0142874975460341,-6892.8288013894535,0.0286516429673083,2578.112952903698,0.0143659619024417,-0.3198686084944077,1.6912800979403064e-05,-0.0231553184543036,3.8521589172353e-06,0.296713290040104,1.3076981192933956e-05,8.073984020597287,2.517173323113333,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][#Branch1][Br][C][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=N][C][Branch1][C][H][=C][Ring1][#Branch2][N][Ring1][P][H],"InChI=1S/C11H5BrN4/c12-6-1-9-8-2-7(3-13)14-5-10(8)16-11(9)15-4-6/h1-2,4-5H,(H,15,16)",[H]c1nc2c(c([H])c1Br)c1c([H])c(C#N)nc([H])c1n2[H]
621776,[H]c1nc2c(c([H])c1Br)n([H])c(=O)n2[H],212.953773848,0.0,15.0,0.0,11.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.856945866416,2.973161593378349e-07,-27.967128089381003,0.0,-3.889817777035001,2.973161583873213e-07,-31.750058475361,1.2120198590880511e-06,-31.794618979775333,8.627215236015871e-07,-0.4446666666666667,0.0025166114784235,0.5820000000000001,0.0,-0.0566666666666666,0.0161658075373095,0.7353333333333333,0.0005773502691896,-26.28,0.0034641016151376,-0.8306666666666667,0.005507570547286,15.430333333333332,0.0023094010767582,-2.7663333333333333,0.0170391705588426,-0.2603333333333333,0.0394630628985299,10.849666666666666,0.0050332229568472,0.1072989666666666,7.80341805449951e-06,0.0116929266666666,5.993607705990304e-07,0.0105439066666666,4.086971168649241e-07,3692.2016666666655,0.5649392297699897,888.752,0.0,1481.254,0.0,6062.207666666666,0.5649392297698257,27.619333333333334,0.002516611478424,2.9810000000000003,0.0,4.968,0.0,35.568333333333335,0.002516611478421,20.639,0.0045825756949527,31.179,0.0,41.967,0.0,93.78533333333333,0.0041633319989376,-0.4048939,6.513831437766631e-06,-0.2836161333333333,8.907487487128203e-06,0.1212777666666666,2.458319208998039e-06,-0.344255,7.73239936888338e-06,4755.047546000001,0.0116334604048575,108.778684,0.0001351258672493,-3043.9685728438035,5.433813151611991e-06,-3041.1996689808234,0.0,-2.7689038629799447,5.4338134150813165e-06,0.970125117571252,0.0020039908155668,1.289969293943899,7.804581439953626e-05,0.0157667244542159,0.0143681569658492,1.6141721178355366,0.0010936176661941,0.1066674124351585,9.865812751317991e-06,0.009828304710455,5.903868467871206e-07,0.0089991295532522,4.235955640909248e-07,-112.49178573688516,8.64855794825308e-05,806.6131459235435,0.0116581692124225,-5822.731467824563,0.0234117136611919,2084.649001640132,0.0118105689390216,-0.3015521943042046,1.2928481562372844e-05,0.021499074323386,8.12951380228824e-06,0.3230512686275907,7.148517214870587e-06,8.790677291132823,3.300137819873333,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][#Branch1][Br][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C6H4BrN3O/c7-3-1-4-5(8-2-3)10-6(11)9-4/h1-2H,(H2,8,9,10,11)",[H]c1nc2c(c([H])c1Br)n([H])c(=O)n2[H]
622169,[H]c1nc2c(c([H])c1F)n([H])c(=O)c(=O)n2[H],181.028754588,0.0,17.0,0.0,13.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-38.695727279183664,7.196961106125693e-07,-34.099032004125995,0.0,-4.596695275057672,7.196961131789307e-07,-38.576443199791,6.4966590427001e-06,-38.622858326102,2.993663900319417e-06,4.632333333333333,0.0011547005383791,0.2769999999999999,0.003,-0.1406666666666666,0.0161658075373095,4.643666666666667,0.0015275252316514,-28.953333333333333,0.0090184995056447,4.696333333333333,0.0110151410945724,14.253,0.006928203230275,2.225,0.0966591951135533,-0.2423333333333333,0.0514813882226706,14.700333333333331,0.0162583311976754,0.07011105,4.094239856193302e-06,0.0171505133333333,1.7611454605829024e-06,0.0137798033333333,1.0870295917472942e-06,4432.932333333333,0.8762701257791073,888.752,0.0,1481.254,0.0,6802.939333333333,0.8762701257798015,32.67066666666667,0.001527525231646,2.9810000000000003,0.0,4.968,0.0,40.61966666666667,0.0015275252316514,25.263666666666666,0.0094516312525045,30.956,0.0,41.47,0.0,97.68866666666666,0.0094516312525034,-0.4182050666666666,1.3781993082799113e-05,-0.3117143666666667,1.8804343469856043e-05,0.1064907333333333,5.435377938407094e-06,-0.3649597,1.6235455029068366e-05,4543.147155666667,0.0098848063375128,103.90525633333334,0.0001612647925981,-683.0044510917904,1.3007965838414506e-05,-679.7317477055228,0.0,-3.272703386267608,1.3007965841197907e-05,4.517794077417324,0.0010373164037342,0.6738728803408311,0.001486712431166,-0.0943186599141358,0.0156244767782974,4.568766504485752,0.001530839038549,0.0701387413940549,4.575099966669361e-06,0.0170688401777165,1.670876929796536e-06,0.0137280900033658,1.0091240890744278e-06,-61.20830659580304,0.000220560977635,759.132802849108,0.0194763680299821,-2437.766639644555,0.0383574933245579,1056.8461116595738,0.0191152345013517,-0.3141600141730388,4.665558352456108e-06,-0.0080388359068589,2.103090959438552e-05,0.3061211782661799,1.8272016409706924e-05,8.329985830272328,2.8977619410266664,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][#Branch1][F][N][Branch1][C][H][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C7H4FN3O2/c8-3-1-4-5(9-2-3)11-7(13)6(12)10-4/h1-2H,(H,10,12)(H,9,11,13)",[H]c1nc2c(c([H])c1F)n([H])c(=O)c(=O)n2[H]
622875,[H]c1nc2c(c([H])c1[H])C(=O)C(Br)=C(Br)C2=O,314.8530525360001,0.0,17.0,0.0,14.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-39.96711574580866,2.9416215026191068e-06,-35.55783243859199,0.0,-4.409283307216671,2.9416215023900237e-06,-39.858227857956,3.415385996025982e-06,-39.91192952164567,9.67736424989222e-07,-5.904333333333334,0.0025166114784233,0.6753333333333332,0.0063508529610859,-0.3566666666666667,0.0150443787951956,5.953,0.0017320508075681,1.0113333333333332,0.0213853532431272,0.5516666666666666,0.0440719109335337,-14.414333333333332,0.0534633831078194,-0.9926666666666668,0.1164230790407697,-7.733666666666667,0.0988045208142483,13.403,0.0667757440991864,0.02029797,2.859667812875608e-06,0.0105867266666666,1.3232283753508254e-06,0.0069580226666666,3.435059436650304e-07,5927.610333333334,1.0240685198430552,888.752,0.0,1481.254,0.0,8297.616666666667,1.023973306944672,37.58566666666667,0.0005773502691893,2.9810000000000003,0.0,4.968,0.0,45.53466666666666,0.0005773502691893,36.542,0.0090000000000003,33.346,0.0,43.137,0.0,113.02500000000002,0.0090000000000003,-0.4125433,4.849742261208123e-06,-0.3752177333333333,1.580706593055817e-05,0.0373255333333333,1.23001355005549e-05,-0.3938805333333333,9.90067337773795e-06,8404.857467,0.020180133275597,146.08644033333334,0.0001949777764883,-5697.145466906244,9.223416058434509e-06,-5693.880492441788,0.0,-3.264974464456524,9.223416505071336e-06,-3.1086175263505003,0.0037825129342173,1.2219517361792975,0.0092369644016705,0.0138650583256905,0.0335848437866288,3.3403112212403507,0.0008968403042199,0.0203719338749859,2.874428855775476e-06,0.0060351977621188,7.64376740807506e-07,0.0046559950767937,3.532682210621146e-07,-188.32684902890367,0.0003080510084264,1547.8280750410834,0.0414872881051424,-10992.199456045011,0.0832385964306335,3935.5627068837352,0.0420388242190584,-0.3476851324668026,2.0736697819615025e-05,-0.0778376647428346,3.0313210333597032e-05,0.2698474677239679,1.0888984247702048e-05,7.342927383223982,1.0156800177466658,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][#Branch1][H][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Branch1][C][Br][C][Ring1][=N][=O],InChI=1S/C9H3Br2NO2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,[H]c1nc2c(c([H])c1[H])C(=O)C(Br)=C(Br)C2=O
622876,[H]c1nc2c(c([H])c1[H])C(=O)C(Br)=C(N([H])[H])C2=O,251.9534395,0.0,19.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-39.84557239314433,2.001326860909071e-06,-34.902282756508995,0.0,-4.943289636635337,2.00132686200714e-06,-39.71096438993667,4.825509418316721e-06,-39.763176680292,5.948600925554763e-06,-1.828,0.0017320508075689,-2.128,0.0065574385243019,-0.2576666666666666,0.0478991997149569,2.817333333333333,0.0020816659994662,17.265333333333334,0.0332916405923959,-16.347666666666665,0.0675006172811266,-23.295666666666666,0.0787802851818486,-1.6706666666666667,0.1257669802982218,-3.3506666666666667,0.2615039833985964,6.030333333333334,0.0590112983532254,0.0344351166666666,3.5323693653618643e-06,0.0121428833333333,7.74230801075183e-07,0.0089773276666666,3.4953159132323093e-07,5878.214,3.2970659684025856,888.752,0.0,1481.254,0.0,8248.22,3.2970659684027703,39.42666666666667,0.0085049005481185,2.9810000000000003,0.0,4.968,0.0,47.37566666666667,0.0085049005481134,34.99266666666667,0.022479620400115,32.431,0.0,42.466,0.0,109.89,0.02260530911092,-0.3965003333333333,1.9756096105569207e-05,-0.3496150333333332,1.3219051907494674e-05,0.0468852999999999,7.186097689253576e-06,-0.3729796333333333,1.4350725881746402e-05,7327.479718,0.0199830286231381,135.49986533333333,0.0002176013173907,-3179.17266898128,1.1130582055995251e-05,-3175.5507230412763,0.0,-3.6219459400038736,1.11305821329472e-05,-0.5072341873335794,0.0026297405531426,-1.1236049490835367,0.0074055024352829,-0.1381614347924979,0.0526647105464835,1.241268764648278,0.0028082565392844,0.0343563443083949,3.563931884615385e-06,0.0097302967178122,1.2002864484897038e-06,0.0075828090959897,6.584145704939598e-07,-125.11670311876269,0.0001950048493793,1145.3988070550852,0.0174409533107905,-6682.081644842209,0.0354868261548046,2482.637468516214,0.0180096532566449,-0.3107545259620394,1.5921352911713215e-05,-0.059636234817822,1.7035201974284457e-05,0.2511182911442174,2.6454758244430515e-05,6.833280267641758,1.2758146524199991,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][#Branch1][H][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Branch1][=Branch1][N][Branch1][C][H][H][C][Ring1][#C][=O],"InChI=1S/C9H5BrN2O2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,11H2",[H]c1nc2c(c([H])c1[H])C(=O)C(Br)=C(N([H])[H])C2=O
622877,[H]c1nc2c(c([H])c1[H])C(=O)C(Cl)=C(Cl)C2=O,226.954083696,0.0,17.0,0.0,14.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-40.90918535299166,1.360116135051414e-06,-36.426203966046,0.0,-4.48298138694567,1.360116132419225e-06,-40.79971895317234,5.049366382008744e-06,-40.85105264470267,6.64943615080528e-06,3.013333333333333,0.0011547005383791,1.5466666666666666,0.0076376261582596,0.3836666666666666,0.0355011736895181,3.4096666666666664,0.0023094010767585,12.592,0.0108166538263916,1.2126666666666666,0.0098657657246324,-18.358,0.0469361268108045,0.3293333333333333,0.0221885856541901,-5.689666666666667,0.0937247743840093,5.766333333333333,0.0440719109335331,0.03040787,1.0705606008067662e-06,0.0153452266666666,1.2113766273676563e-06,0.0101987266666666,7.203702751597652e-07,5596.999666666667,2.601120976297626,888.752,0.0,1481.254,0.0,7967.005666666667,2.6011209762969463,36.78,0.0026457513110671,2.9810000000000003,0.0,4.968,0.0,44.729000000000006,0.0026457513110671,33.689666666666675,0.024172987679089,32.195,0.0,42.156000000000006,0.0,108.041,0.023643180835072,-0.4034916333333333,3.855299383095224e-06,-0.3638619666666667,4.430816328097341e-05,0.0396296666666666,4.045866203089328e-05,-0.3836767999999999,2.4067405344198675e-05,7131.679207000001,0.0169742552409307,132.72260066666666,0.0001832220874551,-1469.4481145287318,3.921552068416051e-06,-1466.1434484262452,0.0,-3.304666102487015,3.921552208750562e-06,3.042448173331531,0.0014021335108318,1.554938341979918,0.0081435438477699,0.3847833407134204,0.0321342898184632,3.4384756111902406,0.0016229076019607,0.030387985037737,1.0610158192613363e-06,0.0119158047282266,9.913967198299182e-07,0.0085595731786653,6.322981805660594e-07,-92.70192232496738,0.0003527328049095,1032.594560789135,0.0302827305781966,-4068.6265393690737,0.0606899707088238,1659.295005096689,0.0307331571526358,-0.3537601542525956,3.640588329717464e-05,-0.0768264292619951,6.023966172047836e-05,0.2769337249906005,2.415143315090816e-05,7.535754364209226,1.0783787115333323,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][#Branch1][H][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][=N][=O],InChI=1S/C9H3Cl2NO2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,[H]c1nc2c(c([H])c1[H])C(=O)C(Cl)=C(Cl)C2=O
622883,[H]c1nc2c(c([H])c1[H])C(=O)C(N([H])[H])=C(Br)C2=O,251.9534395,0.0,19.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-39.844723192307335,1.7364729969452952e-06,-34.902282756508995,0.0,-4.9424404357983365,1.736472996369321e-06,-39.71018058902467,5.321523020122945e-06,-39.762518141732336,3.939196862016036e-06,-1.9763333333333333,0.0218250620464943,-4.564,0.0281602556806572,-3.2456666666666667,0.0247857485933618,5.939666666666667,0.0011547005383791,14.305666666666667,0.0722795498971417,-9.074,0.0433474336033871,-12.117,0.3368070664341821,-5.366666666666667,0.1864948614126762,-13.94,0.0672235077930325,-2.188333333333333,0.2670530534057482,0.03409244,5.747173218212455e-07,0.0122568133333332,4.233595791816455e-07,0.0090156986666666,3.113347608843228e-07,5914.782666666667,1.9386078338159436,888.752,0.0,1481.254,0.0,8284.788999999999,1.9383415591686848,39.532,0.0045825756949569,2.9810000000000003,0.0,4.968,0.0,47.481,0.0045825756949521,35.260333333333335,0.0147422295916618,32.427,0.0,42.466,0.0,110.15366666666668,0.0145716619962625,-0.3940741,2.1487903573873112e-05,-0.3498363333333332,3.12717657533932e-05,0.0442377666666666,1.1038719732525868e-05,-0.3719434333333333,2.61077255488456e-05,7329.441597333333,0.0079984061742184,135.518025,0.0001351924554175,-3179.170447024531,3.357017119868957e-06,-3175.5507230412763,0.0,-3.619723983254517,3.357016903684223e-06,-0.5784172926769026,0.0195833247342968,-3.8653187261873048,0.0164456138531489,-2.651841567922172,0.0182615117536057,4.723153263735788,0.0009998949545873,0.0328977540101554,6.408906428264364e-07,0.0095178109482322,7.230947082500228e-07,0.0073821618882366,4.501528945758668e-07,-125.11767064955534,0.0002662856724516,1146.237775409587,0.0196205264169518,-6683.811209124259,0.0398585694265758,2483.5312556363847,0.0204965939258304,-0.3091072487870523,2.202163691977656e-05,-0.0601587151036346,3.8524466066948265e-05,0.2489485336834176,3.4697198059056965e-05,6.774238129472951,1.2037715638733335,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][#Branch1][H][C][=Branch1][C][=O][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][C][Br][C][Ring1][#C][=O],"InChI=1S/C9H5BrN2O2/c10-5-6(11)8(13)4-2-1-3-12-7(4)9(5)14/h1-3H,11H2",[H]c1nc2c(c([H])c1[H])C(=O)C(N([H])[H])=C(Br)C2=O
624514,[H]c1nc2c(c([H])c1[H])c(C#N)c([H])n2[H],143.04834716,0.0,16.0,0.0,11.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.41613560843633,5.020873404820378e-07,-24.131257274437,0.0,-4.284878333999338,5.020873402495911e-07,-28.293898293391663,2.2750710048369985e-06,-28.33615371282033,5.289116664735808e-06,1.2886666666666666,0.0025166114784235,-2.409666666666667,0.0068068592855539,-2.760333333333333,0.0068068592855539,3.8846666666666665,0.0005773502691895,-1.4006666666666667,0.0155349069303081,13.632,0.0026457513110644,6.696333333333333,0.0418847625435947,14.803666666666668,0.0168027775481705,-3.264666666666667,0.0089628864398325,-5.2956666666666665,0.0418608807042241,0.0786822266666666,1.720881557032425e-05,0.0322277699999999,5.84480110867759e-06,0.0228631733333333,1.5751296242947444e-06,3335.058333333333,1.193182858296697,888.752,0.0,1481.254,0.0,5705.064333333333,1.1931828582971231,26.171333333333333,0.0045092497528213,2.9810000000000003,0.0,4.968,0.0,34.12033333333333,0.0045092497528238,18.454,0.0125299640861409,29.711,0.0,40.769,0.0,88.93400000000001,0.0125299640861348,-0.3850397666666666,1.5612921998572537e-05,-0.2764941333333333,9.252206943932763e-06,0.1085456333333333,8.292365967150823e-06,-0.3307669666666666,1.2100550951652825e-05,4158.965776333333,0.0069407515681535,102.60136633333332,8.157409718893474e-05,-471.60125754178034,8.856018488555953e-06,-468.4645097351377,0.0,-3.1367478066427075,8.856018445453038e-06,1.3194721202718729,0.0024641620261389,-2.375217619416496,0.0055650029015376,-2.743922329334964,0.0051386829131232,3.8615822474567953,0.0001199172596731,0.0786558394859637,1.7776343483824832e-05,0.0315710600921849,5.958766109351034e-06,0.022528530361036,1.6622414294517815e-06,-45.56797264354233,0.0001118559415464,529.6954235039575,0.0059442404360448,-1686.3403616474188,0.0120979400566455,730.6195308864972,0.006241246563351,-0.317791798970933,9.895558847771188e-06,0.0101650148640689,1.1766030165615838e-05,0.3279568138350019,1.4346403374136474e-05,8.924164043989773,2.9536786468866656,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][#Branch1][H][C][Branch1][Ring1][C][#N][=C][Branch1][C][H][N][Ring1][N][H],"InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)",[H]c1nc2c(c([H])c1[H])c(C#N)c([H])n2[H]
624825,[H]c1nc2c(c([H])c1[H])c([H])c([H])n2[H],118.053098192,0.0,15.0,0.0,9.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-23.893662924369664,1.1346839891554494e-06,-20.125619505729,0.0,-3.768043418640667,1.1346839887614393e-06,-23.77203027925633,3.64224945882331e-06,-23.809536849727333,1.0785403417928572e-06,-1.4733333333333334,0.0011547005383792,0.443,0.0017320508075688,-0.4736666666666666,0.0011547005383792,1.6096666666666668,0.0005773502691897,5.817333333333334,0.0087368949480545,5.02,0.0020000000000001,-2.5116666666666667,0.005033222956847,1.5376666666666663,0.0140475383371369,1.152,0.0086602540378444,-3.3056666666666668,0.0058594652770824,0.1326962666666666,1.8230011885218056e-06,0.0575204033333333,5.5560987512236695e-06,0.04012659,2.8632324390444917e-06,2162.238333333333,1.0133579492622973,888.752,0.0,1481.254,0.0,4532.2446666666665,1.0127864203933694,20.07133333333333,0.0047258156262531,2.9810000000000003,0.0,4.968,0.0,28.020333333333337,0.0047258156262523,10.685666666666668,0.0058594652770821,28.057,0.0,40.197,0.0,78.93933333333332,0.0055075705472788,-0.3647253333333333,9.743886972536349e-06,-0.2489009999999999,1.269960629316837e-05,0.1158242999999999,3.98873413499409e-06,-0.3068131333333333,1.1154520757721229e-05,3148.670435666667,0.0077377558976916,89.81383233333334,0.0002729328366672,-379.4616528667541,2.002854733489208e-06,-376.6464863282393,0.0,-2.815166538514726,2.002854706840214e-06,-1.4516389931860054,0.0004246950180181,0.5782254706416432,0.0006878008743131,-0.4915337876251342,0.0003318003421629,1.638049481496975,0.0007046272164326,0.1294239229158031,1.5642979655970758e-06,0.0575610047964013,6.207336518031736e-06,0.0398415748794198,3.103776518036913e-06,-37.25142644999632,0.0002517634829789,407.65829285154206,0.0132243892016896,-1319.7733228236837,0.0258743288659897,569.9113859506574,0.0129028605420138,-0.295663579646601,2.344245273232158e-05,0.0378062537699615,7.893290421648326e-06,0.3334698334165626,1.8912388073488357e-05,9.074181025031454,3.15174135702,[H][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][H][=C][Ring1][#Branch1][H][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][O][H],"InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)",[H]c1nc2c(c([H])c1[H])c([H])c([H])n2[H]
625025,[H]c1nc2c(c([H])nc3c(C#N)c([H])nn32)c([H])c1[H],195.05449516,0.0,20.0,0.0,15.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-38.53982307283967,1.6423140455213123e-06,-32.929498339725,0.0,-5.610324733114673,1.6423140469944949e-06,-38.39354991756233,4.162619795904582e-06,-38.441776605806005,1.17981863375628e-05,7.327000000000001,0.0050000000000002,0.3636666666666666,0.006806859285554,0.2016666666666666,0.0367468819538928,7.340333333333334,0.0035118845842839,-10.090333333333334,0.0376873099774098,15.174333333333331,0.0248461935381113,0.1796666666666666,0.0353459097114974,-3.802666666666667,0.1732291353477624,2.3203333333333336,0.0870880780206642,9.910666666666666,0.0512867754234294,0.0596788533333333,1.6477962050369563e-05,0.01424794,3.2635716630708723e-06,0.0115019933333333,1.553587246772667e-06,4895.644,1.8085184544266932,888.752,0.0,1481.254,0.0,7265.650666666667,1.8088654823769883,36.05566666666667,0.0020816659994652,2.9810000000000003,0.0,4.968,0.0,44.00466666666667,0.0020816659994652,28.33,0.019157244060668,31.479333333333333,0.0005773502691903,41.692,0.0,101.50166666666668,0.0193993127026063,-0.3992313666666666,5.000333322273684e-06,-0.3212733,5.245950819430551e-06,0.0779579666666666,3.0664855018409144e-06,-0.3602523666666666,4.867579823056644e-06,7136.6841,0.00367614077548,133.875495,5.723635208798938e-05,-657.085180353925,3.123037058764483e-06,-653.1055420475927,0.0,-3.979638306332163,3.123037146947989e-06,7.875343883490129,0.0039936999402532,0.4126015460954415,0.0069520865390192,0.2126406789617204,0.0365571961451471,7.889070002427107,0.0029190865343802,0.0594293149426503,1.4850272226454435e-05,0.0136844045575985,3.116899192299372e-06,0.0111294909961565,1.419184864932308e-06,-62.73077272334401,0.0001153442833514,877.0963778805368,0.020602915459978,-2627.5765915136767,0.0412800744475628,1156.1368338695618,0.0207943292603649,-0.3229417437187048,7.159536025346232e-06,-0.0405952594814425,1.1733283509423013e-05,0.2823464842372621,7.072941728377838e-06,7.683043121173836,2.1213454141533328,[H][C][=N][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][H][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][H][=N][N][Ring1][Branch2][Ring1][=N][C][Branch1][C][H][=C][Ring2][Ring1][C][H],"InChI=1S/C10H5N5/c11-4-8-6-14-15-9-7(2-1-3-12-9)5-13-10(8)15/h1-3,5-6H",[H]c1nc2c(c([H])nc3c(C#N)c([H])nn32)c([H])c1[H]
625336,[H]c1nc2c(n1[H])C(=O)N([H])S(=O)(=O)N2[H],188.000410988,0.0,16.0,0.0,12.0,0.0,8.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-37.778006363706666,4.802780999147048e-07,-33.619690907849986,0.0,-4.158315455856673,4.802780999147048e-07,-37.66749693063934,7.064553183038169e-06,-37.713425312562,9.069119508012834e-06,3.546333333333333,0.0251661147842356,-0.154,0.4053011226236611,0.4133333333333333,1.229188892454424,3.727,0.008,5.236666666666667,0.2156857281633004,0.533,1.80311924175857,-3.4486666666666665,1.0705047096268812,-1.4043333333333334,5.3402621970586175,-1.289,1.408345128155737,-1.7876666666666663,1.2858850389258494,0.0510768166666666,5.62921249673053e-06,0.0273540899999999,3.3345014619877087e-06,0.0200755533333333,1.8853735262092492e-06,4358.426666666666,1.3923513684891458,888.752,0.0,1481.254,0.0,6728.432666666668,1.3923513684891458,32.12866666666667,0.0090737717258791,2.9810000000000003,0.0,4.968,0.0,40.07833333333333,0.0092915732431763,24.648666666666667,0.0040414518843258,30.432666666666663,0.0005773502691921,41.583,0.0,96.66433333333332,0.0041633319989276,-0.4116020999999999,6.760798769371477e-05,-0.2860505333333333,7.546299313789876e-05,0.1255515666666666,9.225146792005675e-06,-0.3488263,7.151699098813708e-05,4813.854719,0.0690416756820026,106.21190966666666,0.0017376194443355,-996.8702160940096,2.6946213509539705e-05,-994.1940025270452,0.0,-2.676213566964482,2.6946213572643463e-05,3.519751553043696,0.0183013002425344,0.0936706176059289,0.2712831349751994,0.364736043636626,0.8248119238610779,3.610160868554568,0.0061873514349357,0.0510243586312443,5.664342614696468e-06,0.0255730797444269,2.8233981808765323e-06,0.0191078458665972,1.7620748475984971e-06,-72.34269288638738,0.0001926544707459,877.4365120393394,0.0346651368394984,-3107.774025505301,0.0682804965722116,1305.818244554678,0.0338301951850126,-0.3236015470129693,5.746139858955306e-05,0.0129202423959445,6.790331884453971e-05,0.3365217894089138,1.4838281235014991e-05,9.15722902032172,3.416433901193333,[H][C][=N][C][=C][Branch1][Branch1][N][Ring1][Branch1][H][C][=Branch1][C][=O][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][H],"InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)",[H]c1nc2c(n1[H])C(=O)N([H])S(=O)(=O)N2[H]
626243,[H]c1nc2c(nc1Br)c(I)c([H])n2[H],322.85550719600013,0.0,14.0,0.0,11.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.045495166892,1.4964253475287084e-06,-27.585668638459,0.0,-3.459826528433003,1.4964253459235667e-06,-30.95277878525,5.2959995383641145e-06,-31.000747197657333,4.550625812904339e-06,-3.747,0.0036055512754639,-5.631333333333334,0.0040414518843265,1.852666666666667,0.0092915732431775,7.0136666666666665,0.0015275252316514,-3.1506666666666665,0.0120968315410826,4.191,0.0105356537528527,-5.999,0.0180277563773199,-0.6126666666666667,0.0570116947067295,4.779333333333334,0.031134118476895,9.149666666666668,0.0267644042215272,0.0287052666666666,6.806594841251154e-06,0.007834237,2.025479449414522e-06,0.0061545459999999,1.0223507225644392e-06,4082.3306666666663,1.023712036333168,888.752,0.0,1481.254,0.0,6452.336666666666,1.023712036333594,27.90033333333333,0.004163331998933,2.9810000000000003,0.0,4.968,0.0,35.849333333333334,0.004163331998934,24.334000000000003,0.007937253933196,33.422333333333334,0.0005773502691928,43.202,0.0,100.958,0.0072111025509249,-0.3932933333333333,1.1351798682748356e-05,-0.3139491333333333,7.094598884611856e-06,0.0793441666666666,4.888080741334424e-06,-0.3536212333333333,9.146766277419078e-06,6875.569443,0.0342702517206608,134.743237,0.000754594593129,-3265.9532707646454,2.444735633168634e-06,-3263.476925683846,0.0,-2.476345080800305,2.4447358039731647e-06,-2.88113452692207,0.0014427806333217,-3.0727614266035714,0.0048232373907755,1.043054413752569,0.0097208469594066,4.339451719315665,0.0004351252156899,0.0137201768878998,3.2628151258148805e-06,0.00758371515681,1.8973803214130005e-06,0.0048840834103348,6.042200708785232e-07,-121.66804567767711,0.0001834165488606,974.974150671448,0.0366095832511192,-6573.932800118518,0.0732463429481239,2454.6813741129604,0.0367139182814602,-0.309589532992331,2.2983168645290112e-05,-0.0064238317565118,1.6201251848905913e-05,0.303165701235819,3.849861203854187e-05,8.249563162608366,2.1590658568333323,[H][C][=N][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][Br][C][Branch1][C][I][=C][Branch1][C][H][N][Ring1][#Branch2][H],"InChI=1S/C6H3BrIN3/c7-4-2-10-6-5(11-4)3(8)1-9-6/h1-2H,(H,9,10)",[H]c1nc2c(nc1Br)c(I)c([H])n2[H]
626249,[H]c1nc2c(nc1Br)c([H])c([H])n2[H],196.958859228,0.0,14.0,0.0,10.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-27.74256518218,9.640116353763884e-07,-24.199521139005,0.0,-3.543044043175004,9.640116371046412e-07,-27.641371886021,1.0732005790963928e-06,-27.683571493368333,1.7618352221635482e-06,-5.9590000000000005,0.0017320508075685,-2.853333333333333,0.0011547005383795,-0.1353333333333332,0.002886751345948,6.608333333333333,0.001527525231652,-5.9543333333333335,0.0098657657246328,-5.565666666666666,0.0055075705472859,0.1809999999999999,0.0091651513899116,-0.2906666666666667,0.0405010287935175,-0.0973333333333333,0.0366651514838454,5.773666666666666,0.0020816659994659,0.1147233,1.2301625908795628e-05,0.01639315,8.313843876323803e-07,0.0143435566666666,4.63069469230619e-07,3025.1380000000004,0.7216654349490578,888.752,0.0,1481.254,0.0,5395.144666666667,0.7211278203848102,23.533666666666665,0.0047258156262546,2.9810000000000003,0.0,4.968,0.0,31.48266666666667,0.0047258156262548,16.609666666666666,0.0050332229568473,30.471,0.0,41.736,0.0,88.81666666666668,0.005033222956841,-0.3783820666666666,9.52960299976402e-06,-0.2980977999999999,1.8520259177617523e-06,0.0802842333333333,8.256714439435126e-06,-0.3382399333333333,5.519359866257869e-06,4276.926509333333,0.035659156276203,104.16177166666668,0.0006527115238229,-2968.776101380112,4.24362236323686e-06,-2966.222989529318,0.0,-2.553111850794115,4.243621955395845e-06,-3.932043967776928,0.0022680745147657,-2.093209443175453,0.0008889346624903,-0.0840314659025402,0.0024092196367445,4.455284601078891,0.0023792808518518,0.1144790815113566,1.334423068031919e-05,0.0110211679390845,3.182681302922926e-07,0.0100533146030825,1.6638489668893833e-07,-106.3914608382348,2.924431086331122e-05,705.3092098733354,0.003371687729987,-5518.046035309548,0.0067839674320137,1950.3587037261752,0.0034489941583088,-0.3156129262668615,1.948969174644096e-05,0.0026402591777472,7.077357241385506e-06,0.3182531854446088,2.6545886766075725e-05,8.660114730407429,2.1846463869266657,[H][C][=N][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][Br][C][Branch1][C][H][=C][Branch1][C][H][N][Ring1][#Branch2][H],"InChI=1S/C6H4BrN3/c7-5-3-9-6-4(10-5)1-2-8-6/h1-3H,(H,8,9)",[H]c1nc2c(nc1Br)c([H])c([H])n2[H]
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627217,[H]c1nc2nc(C(=O)C([H])([H])[H])oc2c([H])c1[H],162.042927432,0.0,18.0,0.0,12.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.15731281569,0.0022127155344492,-29.454129777846003,0.0,-4.703183037844005,0.0022127155344525,-34.019907470711,0.0021532164026871,-34.066230838438,0.0022956067378357,-2.005,0.4005795801086221,-4.206333333333333,3.39534568686803,1.325,1.3133266920305853,5.326666666666667,2.461821750926198,7.466000000000001,0.6579065283153833,0.7843333333333332,11.147209172404246,-10.963,0.8367442859081857,-0.3116666666666666,3.119396148829663,3.6293333333333337,2.036448215234881,3.497,0.9035546469361996,0.09704947,3.579494238017004e-05,0.02020176,5.735425006048627e-06,0.0167750599999999,5.783571560896411e-06,4349.544,17.093789603244417,888.752,0.0,1481.254,0.0,6719.55,17.09378960324544,30.47566666666667,0.0287112057101969,2.9810000000000003,0.0,4.968,0.0,38.42466666666667,0.0287112057101975,26.081666666666667,0.3163073399928192,30.27433333333333,0.0005773502691885,41.14,0.0,97.49566666666664,0.3163073399928168,-0.3909293666666666,0.0004258044425946,-0.3206072999999999,0.0004375548537041,0.0703220333333333,0.0008628944450704,-0.3557683,1.5710187777341355e-05,4597.874496666666,3.8396001140476903,105.41773966666666,0.06220904683672,-567.7919070243237,0.0027290062642459,-564.3979447352109,0.0,-3.393962289112816,0.0027290062642134,-1.8220124469554555,0.4351646857465079,-3.854817801138651,2.846366716640053,1.2114861026426758,1.1231534714560116,4.806353765478521,2.090852231020889,0.0881199761943651,0.0044554844442245,0.020163663365509,7.521341441021664e-06,0.0165127744929481,0.0001696237688109,-53.07382809571617,0.0024728979119636,652.2455959292391,0.0282358070984301,-2063.7278893669304,0.1014208809493851,896.7722669505889,0.0732261340041104,-0.3429915399410894,3.57155395532412e-05,-0.0288029139689042,0.0001593285796883,0.3141886259721851,0.0001238132905685,8.54951237677952,1.9135609778466656,[H][C][=N][C][N][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][H][O][C][=Ring1][O][C][Branch1][C][H][=C][Ring1][S][H],"InChI=1S/C8H6N2O2/c1-5(11)8-10-7-6(12-8)3-2-4-9-7/h2-4H,1H3",[H]c1nc2nc(C(=O)C([H])([H])[H])oc2c([H])c1[H]
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627596,[H]c1nc2nc(N([H])[H])n([H])c(=O)c2nc1[H],163.04940978,0.0,17.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.09670941199467,1.1389127706462615e-06,-29.523919804641,0.0,-4.572789607353673,1.1389127706462615e-06,-33.970532922274664,1.460874225364247e-05,-34.01569108185067,6.393791790807933e-05,4.797666666666667,0.0270616579930601,1.6366666666666667,0.1610165622951049,-0.7120000000000001,0.4202463563197188,5.132000000000001,0.0112694276695839,25.87933333333333,0.2699302379010789,-6.164333333333334,1.032667097051772,-21.328333333333333,1.0353310259686668,1.781,2.3298712410774978,8.230666666666666,1.202140313496446,-4.551,1.3052245017620532,0.0576257633333333,2.4158090432275348e-06,0.0300498633333333,2.4286278704938884e-06,0.0197533966666666,1.0550987315578618e-06,4188.055333333334,13.793875682103458,888.752,0.0,1481.254,0.0,6558.062000000001,13.794067964164505,31.01266666666667,0.0321299444962674,2.9810000000000003,0.0,4.968,0.0,38.961666666666666,0.0321299444962731,23.649666666666665,0.1049015411389808,30.235333333333333,0.0005773502691913,41.158,0.0,95.04333333333334,0.1051015382063191,-0.3544357333333332,8.754063818215697e-05,-0.2946442333333333,8.373800411600398e-05,0.0597914333333333,4.909514572081625e-06,-0.3245399666666667,8.561216813826822e-05,4419.708664666667,0.0191262649341442,103.315548,0.0002361016730094,-580.0380842940616,6.489714978502263e-06,-576.8898234832508,0.0,-3.148260810810901,6.489714969731958e-06,4.235601144910376,0.0247996045560254,1.252025395580498,0.1451133425913354,-0.5545806370731049,0.3801505862768469,4.463873733090232,0.010040558396679,0.056722281580134,1.1341969733164104e-06,0.0299852183525116,2.5866599416529845e-06,0.0196195322213849,9.833259661902048e-07,-53.851117483408224,0.0001939239385785,670.4883264311538,0.0134098139073166,-2117.382116095258,0.0291504854297583,920.7146003283688,0.015983520923379,-0.3088015443463055,0.0001132929989442,-0.0017467565593337,7.03295484520513e-05,0.3070547877869717,4.319020623802726e-05,8.355390652386404,1.627008609006666,[H][C][=N][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Branch1][C][H][C][=Branch1][C][=O][C][=Ring1][O][N][=C][Ring1][#C][H],"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",[H]c1nc2nc(N([H])[H])n([H])c(=O)c2nc1[H]
627859,[H]c1nc2nc(N([H])[H])nc(OC([H])([H])[H])c2n1[H],165.065059844,0.0,19.0,0.0,12.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.13265779870934,0.0062876796038548,-30.310885332512992,0.0,-4.821772466196342,0.0062876796038587,-34.982992167525005,0.0061456550895892,-35.02958726989233,0.0062941096695384,4.568666666666666,0.2620540656683909,0.0646666666666666,1.0015938964137778,0.976,0.0616116872029973,4.746,0.214923242112155,0.0889999999999998,7.241997514498331,17.672666666666668,3.7888279630161783,2.737666666666667,7.504321710410164,-2.2353333333333336,0.4274111993541272,-0.317,1.351596093513147,-2.8266666666666667,0.2647646753880383,0.0432550433333333,0.0012180997837752,0.03433314,0.0013569753514342,0.0191998133333333,0.000197941692509,4655.054,27.628833326797967,888.752,0.0,1481.254,0.0,7025.06,27.62883332679856,33.56433333333334,0.029535289626708,2.9810000000000003,0.0,4.968,0.0,41.51333333333333,0.029535289626708,26.45566666666667,0.2904140722026632,30.417,0.0225166604983957,41.195,0.0,98.06733333333334,0.3123528987112667,-0.3588099,0.0003361996281972,-0.2534590666666667,0.0018859193045656,0.1053507999999999,0.0022163322223889,-0.3061345,0.0007790252434934,4741.694794,5.008143066603439,106.03633733333334,0.0703073113220313,-581.2334252025576,0.0067989551809714,-577.8948089819093,0.0,-3.3386162206483427,0.0067989551809387,4.707789841708714,0.3706685168963428,0.4823182213256105,0.928033354928431,0.9119766478644744,0.0807338249991594,4.876784218445187,0.4147875814385942,0.042784150985936,0.0013126208407995,0.0331657865691835,0.0015023794612292,0.0187363062429332,0.0002438723345818,-54.30747187165543,0.004272602066498,698.3968809823255,1.2322252615116462,-2174.9102641990103,2.2787068244960262,949.5968880632636,1.049569872055627,-0.2816790522750209,0.001759512183366,0.0399293338452389,0.0023257644395303,0.3216083861202599,0.0005729600912,8.75141443807284,2.866742759119999,[H][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][Branch1][#Branch2][O][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][=C][N][Ring1][P][H],"InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)",[H]c1nc2nc(N([H])[H])nc(OC([H])([H])[H])c2n1[H]
628178,[H]c1nc2nc([H])n([H])c(OC([H])([H])[H])c-2n1,150.05416081200002,0.0,17.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.66330592406,0.0064073016834788,-27.311578407298,0.0,-4.351727516762007,0.0064073016834793,-31.531018147495,0.0062076033866956,-31.575094884452337,0.0066636493413739,-0.4346666666666667,0.1107263895073497,1.409,0.1246475029834131,7.719666666666666,1.434472841615809,7.861666666666667,1.4249060787761891,2.4213333333333336,0.7462039488861834,-0.7896666666666666,0.887250997933129,2.0476666666666667,6.523959022965529,1.6566666666666665,0.3509876541038635,7.575,0.3561348059373016,-4.469,5.780438305180672,0.0628008433333333,0.0080630207974203,0.0400308233333333,0.0049217089696804,0.0243192033333333,0.0008212359454099,3774.389,72.56385230264455,888.752,0.0,1481.254,0.0,6144.395,72.56385230264495,27.275666666666663,0.0610027321792493,2.9810000000000003,0.0,4.968,0.0,35.22466666666667,0.061002732179251,22.18733333333333,1.0797788353794195,29.669,0.038196858509569,40.911,0.0,92.76733333333334,1.0489353332466895,-0.366139,0.0029685504358188,-0.2751193333333333,0.0005285080920225,0.0910197333333333,0.0024410033435727,-0.3206291666666667,0.0017481865871048,3911.043720666667,2.99128141063124,96.24647933333334,0.0233688416771775,-525.8937901127871,0.008386471764928,-522.8698995803144,0.0,-3.023890532472933,0.0083864717649978,-0.4255815707985698,0.0876820893268551,1.3429461458302387,0.0607984088520174,7.511991845094442,1.6043609846490772,7.646443638020943,1.5827749547484664,0.0623265317237445,0.008471349629628,0.0390629852872605,0.0053779485896218,0.0238439547795558,0.0010163957430929,-49.212941561305286,0.0036330867135926,598.2015725992194,2.925815771301244,-1899.4228337925167,5.950566383231035,824.548310829157,3.019880751389052,-0.307984309121788,0.0031400012052266,0.0205829456940283,0.0010815237323577,0.3285672548158164,0.0020655619623306,8.940774997695106,2.476774371626667,[H][C][N][=C][N][=C][Branch1][C][H][N][Branch1][C][H][C][Branch1][#Branch2][O][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][=N][N][=Ring1][S],"InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",[H]c1nc2nc([H])n([H])c(OC([H])([H])[H])c-2n1
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628242,[H]c1nc2nc3c([H])c([H])c([H])c([H])c3n([H])c-2n1,170.05924619200002,0.0,19.0,0.0,13.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.02336892342367,2.81997461405489e-07,-28.923860571017,0.0,-5.09950835240667,2.819974552167148e-07,-33.87735404698066,2.467800357724063e-06,-33.920905416226,1.847818698620124e-06,-4.542666666666666,0.0011547005383792,-4.1386666666666665,0.0092915732431774,1.5806666666666669,0.0316280466253187,6.3453333333333335,0.0005773502691896,-2.994,0.0072111025509278,-4.272333333333333,0.0100166528008781,0.0146666666666666,0.0167729941672121,2.469,0.0324499614791758,2.1793333333333336,0.0185831464863551,2.9793333333333334,0.0227449628123092,0.0848345533333333,3.0296259395042645e-06,0.02013849,2.8513154859032174e-07,0.01627504,7.549834435358032e-08,3702.9706666666666,0.3471920698017549,888.752,0.0,1481.254,0.0,6072.977,0.3477686012280635,30.275666666666663,0.0037859388971998,2.9810000000000003,0.0,4.968,0.0,38.22466666666667,0.0037859388971988,19.936333333333334,0.0015275252316519,30.441,0.0,41.284,0.0,91.66166666666668,0.0011547005383827,-0.3751127,8.425556361463352e-06,-0.3178233666666666,5.1791247651923765e-06,0.0572892999999999,6.062177826492125e-06,-0.3464680333333332,6.288349014966641e-06,5712.706338333333,0.0956065167254366,119.76969733333333,0.0019742452566324,-564.9677445086969,3.764520710943261e-06,-561.2875186406943,0.0,-3.680225868002443,3.764520771711322e-06,-3.931053444385532,0.001046370406628,-3.868472361251021,0.0092559044041297,1.4604625680315888,0.0304140357245435,5.705425848270072,0.0011715646565899,0.0821530596135176,1.3824213740327771e-05,0.0193089588723457,2.500276486120712e-07,0.0157162258332389,7.419420963511962e-07,-54.42418492825652,2.005324165757888e-05,721.1771583031114,0.0043012179889938,-2193.6021142939862,0.0084032831569557,961.8912382961436,0.0041149926445511,-0.318431713965247,8.96026565749108e-06,-0.0360942610809629,8.400300920505923e-06,0.2823374528842841,1.7224953459500893e-05,7.682797365415408,1.5589220580199998,[H][C][=N][C][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][N][Branch1][C][H][C][Ring1][#C][=N][Ring2][Ring1][C],"InChI=1S/C9H6N4/c1-2-4-7-6(3-1)12-8-9(13-7)11-5-10-8/h1-5H,(H,10,11,12,13)",[H]c1nc2nc3c([H])c([H])c([H])c([H])c3n([H])c-2n1
631117,[H]c1nn(-c2c([H])noc2N([H])[H])c([H])c1F,168.044739,0.0,17.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-35.837631086926,0.0050906909890712,-31.537435607600003,0.0,-4.300195479326002,0.0050906909890648,-35.71284740798733,0.0050527680449047,-35.75930636215,0.0046363095830522,-0.7126666666666667,0.8354557638399135,2.5363333333333333,0.3735161754641068,0.1826666666666665,2.6478406925895923,3.409333333333333,0.937350699222726,-14.131333333333332,5.880844525519555,-8.955,3.225510657244834,9.918,2.5475093719160293,5.5296666666666665,9.052095576900044,2.723333333333333,1.7624937824949438,4.213333333333334,4.75036949440076,0.0822519866666666,0.0031306334475682,0.0189194533333333,4.313134513707269e-05,0.01563885,9.364539444094338e-05,4443.321333333333,116.09534041180628,888.752,0.0,1481.254,0.0,6813.327333333334,116.09534041180608,31.646,0.2904289930430507,2.9810000000000003,0.0,4.968,0.0,39.595,0.2904289930430472,25.959,0.8456707397090185,30.574,0.0338082830087544,41.248000000000005,0.0,97.781,0.87920873517044,-0.3886786333333333,0.0041756280154406,-0.2511708333333333,0.0004507819132722,0.1375077999999999,0.0040654987750581,-0.3199247,0.0021650269998316,4179.569089,0.6786479361017391,100.04009833333332,0.005953319774152,-624.9594838480599,0.0048181014264038,-621.9818781516512,0.0,-2.977605696408621,0.0048181014264513,0.5406360830511548,0.8738332760809894,2.297874116652501,0.6845515155707419,-0.1731023763590607,2.6493113076729493,3.210718842383153,1.0916448342013134,0.0813483513074227,0.0028793688304357,0.0189084977667834,4.266928572326612e-05,0.0156004341322934,0.0001007647761054,-56.41117845541911,0.0034128164286574,678.7191856523154,1.9387358795507696,-2198.168473098245,3.923465888980443,950.9093740698414,1.9832303152701645,-0.2907180359785403,0.0064503221959037,0.052468876135934,0.0014426779811803,0.3431869121144744,0.0078373757294928,9.338596340311808,3.741779748919999,[H][C][=N][N][Branch1][S][C][C][Branch1][C][H][=N][O][C][=Ring1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][#C][F],"InChI=1S/C6H5FN4O/c7-4-1-9-11(3-4)5-2-10-12-6(5)8/h1-3H,8H2",[H]c1nn(-c2c([H])noc2N([H])[H])c([H])c1F
631118,[H]c1nn(-c2c([H])noc2N([H])[H])c([H])c1[H],150.05416081200002,0.0,17.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.614346321746,0.0042249518085757,-27.311578407298,0.0,-4.302767914448002,0.0042249518085733,-31.48216667399467,0.0044142418932352,-31.526060309739336,0.0042567098604506,0.8079999999999999,0.7951345798039474,-3.189,1.2873581475253884,-0.3786666666666667,2.308346666628159,3.8826666666666663,1.2069533269076038,-4.331,0.6465779148718273,11.064,1.7360354259058195,4.408666666666666,0.3675885380875381,1.1543333333333334,2.427415566674428,0.6806666666666666,0.6617925153198193,-0.0776666666666666,1.0131428000698288,0.0911033633333333,0.0012402952961828,0.0280255266666666,0.0005325686278155,0.02176837,0.0001181477731487,3744.455,21.54851509965342,888.752,0.0,1481.254,0.0,6114.461333333333,21.54884387463308,28.021666666666665,0.0837635561168057,2.9810000000000003,0.0,4.968,0.0,35.970666666666666,0.0837635561168066,21.71766666666667,0.2945171189138803,29.75333333333333,0.0375277674973241,40.911,0.0,92.382,0.3320045180415484,-0.3796761999999999,0.005724134369492,-0.2413054999999999,0.0044728439588253,0.1383706999999999,0.0012530167596644,-0.3104908666666666,0.0050984409031912,4044.222134333333,2.2002152745114576,99.56596933333331,0.0258343779165143,-525.8388346541034,0.0037478667881074,-522.8698995803142,0.0,-2.968935073789301,0.0037478667880994,1.394638904397041,0.8700847196507384,-2.9300050365875765,1.354069137364628,-0.3450710873815367,2.2437655286273306,3.8910134538156975,0.9426493059864574,0.0886528176873517,0.0033863507396891,0.0271707467555042,0.0003700559706204,0.0211110504701277,0.0001561650076955,-49.191450133576005,0.0049258211831165,589.8824528489232,2.0926803669582155,-1882.636230964636,4.251341231889491,816.1145828473273,2.1597132237183394,-0.288174035913387,0.0085329536662715,0.0609802253719541,0.0003824960609128,0.3491542612853411,0.0089053868757195,9.500976265539933,3.76526046598,[H][C][=N][N][Branch1][S][C][C][Branch1][C][H][=N][O][C][=Ring1][=Branch1][N][Branch1][C][H][H][C][Branch1][C][H][=C][Ring1][#C][H],"InChI=1S/C6H6N4O/c7-6-5(4-9-11-6)10-3-1-2-8-10/h1-4H,7H2",[H]c1nn(-c2c([H])noc2N([H])[H])c([H])c1[H]
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638020,[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1Br,245.921093816,0.0,15.0,0.0,12.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.35818892015467,3.040006991527296e-07,-31.532629985760995,0.0,-3.8255589343936713,3.040006993926754e-07,-35.259411612951666,2.6189477634063304e-06,-35.30824493261367,1.926707078962808e-06,-0.8396666666666667,0.0011547005383792,0.961,0.0,-0.0656666666666666,0.0028867513459481,1.2773333333333332,0.0011547005383791,-1.3473333333333333,0.009504384952922,-4.817666666666667,0.0051316014394467,-11.726666666666668,0.0107857931249097,0.8993333333333333,0.0360878557597058,2.5476666666666667,0.0571343446040414,13.074,0.0151327459504207,0.0310128499999999,6.4132051269239385e-06,0.0131774133333333,1.969170722241265e-06,0.0092479456666666,4.024876809713875e-07,4639.561333333334,1.0547152854364057,888.752,0.0,1481.254,0.0,7009.567333333333,1.0547152854364945,31.298666666666666,0.0037859388972004,2.9810000000000003,0.0,4.968,0.0,39.24766666666667,0.0037859388972019,27.959333333333333,0.0094516312525036,32.424,0.0,42.395,0.0,102.77833333333336,0.0094516312525034,-0.3891107666666666,1.0059986746190683e-05,-0.3055136666666667,1.564299630293578e-05,0.0835971333333333,1.1074896538266208e-05,-0.3473122,1.1914696806868004e-05,6124.557938666666,0.0096577899300606,124.24201133333334,6.71590152733737e-05,-3458.0285740622,6.783908759877546e-06,-3455.393421930101,0.0,-2.635152132098028,6.783908792154453e-06,-1.0692191607140684,0.0001119712267106,2.3763485771661066,0.0010697791359431,-0.1941714474643904,0.0046917414503554,2.6130403511512217,0.0006644982166376,0.028671155769684,7.016879174401364e-06,0.0120511388473821,1.7030849330875e-06,0.0084847896608434,2.394913293266426e-07,-132.11318694675933,0.0001375182735902,1052.2758077608887,0.0033816372438695,-6883.743744573498,0.0068073937046635,2505.560818524023,0.0034705512886235,-0.316682594847872,2.9151500017450102e-06,0.005271524877088,1.745375215390824e-05,0.3219541197249601,1.5055998155614365e-05,8.760822333483778,2.274795033986667,[H][C][=N][N][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=S][N][Branch1][C][H][C][Ring1][#Branch2][=C][Ring1][=N][Br],"InChI=1S/C5H3BrN4OS/c6-2-1-7-10-3(2)8-4(12)9-5(10)11/h1H,(H2,8,9,11,12)",[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1Br
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638023,[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1C([H])([H])[H],182.026231812,0.0,18.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.95505607657933,7.694407257693287e-05,-30.45803527769999,0.0,-4.497020798879343,7.694407257749587e-05,-34.818585478650995,6.185740808715863e-05,-34.867054808046,3.471411091437828e-05,4.54,0.020663978319772,2.0856666666666666,0.0155670592384472,0.0456666666666666,0.1285158874744026,4.998333333333334,0.0155349069303082,5.0953333333333335,0.1045099676266971,4.326666666666667,0.1288112313943671,-15.673333333333332,0.2493919271615132,-1.1723333333333334,0.2915893230784236,4.847666666666666,0.9585010867669026,10.577666666666667,0.3540767336797674,0.0433390966666666,2.0424358823065156e-05,0.0233503933333333,1.5400890666884756e-05,0.0152175899999999,4.0877499923554005e-06,4882.474666666667,19.14678420344609,888.752,0.0,1481.254,0.0,7252.481,19.1464356212846,33.123999999999995,0.0104403065089157,2.9810000000000003,0.0,4.968,0.0,41.073,0.0104403065089072,29.496333333333336,0.1280481680202148,31.02833333333333,0.0005773502691903,41.488,0.0,102.012,0.128362767187381,-0.3760251999999999,3.846205922730131e-05,-0.2894732666666667,7.808792053406897e-05,0.0865519,4.20508026082738e-05,-0.3327492,5.782949074654103e-05,5511.333512666667,0.0340425136607553,116.644475,0.0006871397237772,-924.0110784711046,9.902806190135226e-06,-920.8418281306172,0.0,-3.169250340487338,9.902806318960317e-06,3.976150587964937,0.0289917357838862,2.233911095870304,0.0199823249963389,-0.0211170512352032,0.1078869738703303,4.561685787042003,0.0167601328834973,0.0404889934255157,2.7112565685605204e-05,0.020453786452271,2.057902620203373e-05,0.0136235100504907,6.0920673782359365e-06,-68.02512647434149,0.0001099156209585,777.3916308165881,0.0214848566151279,-2806.069836986506,0.0399981064737514,1172.7019082521003,0.0185954169316247,-0.3070898406146937,2.507748502351998e-05,0.016124518392953,0.000368236950442,0.3232143590076469,0.000392384260942,8.795115208700683,2.35519837166,[H][C][=N][N][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=S][N][Branch1][C][H][C][Ring1][#Branch2][=C][Ring1][=N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C6H6N4OS/c1-3-2-7-10-4(3)8-5(12)9-6(10)11/h2H,1H3,(H2,8,9,11,12)",[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1C([H])([H])[H]
638024,[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1Cl,201.971609396,0.0,15.0,0.0,12.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.82967450018267,8.662762987652559e-07,-31.966815749488,0.0,-3.862858750694672,8.662762909275367e-07,-35.730563581276336,2.475916795794863e-06,-35.778096877863,1.4081410029205848e-06,1.94,0.0017320508075688,-2.1363333333333334,0.0011547005383792,-0.3493333333333333,0.0028867513459481,2.907666666666666,0.0011547005383791,-0.0126666666666666,0.0090737717258774,-8.994333333333334,0.0049328828623161,-9.651,0.0204205778566619,-1.4686666666666668,0.0144683562761405,-3.2630000000000003,0.0392300904918663,9.663666666666666,0.012741009902411,0.0346433566666666,8.352905682056792e-06,0.0191978433333333,3.76781545903382e-06,0.01235259,4.924428900893026e-07,4484.472666666667,1.084876183411832,888.752,0.0,1481.254,0.0,6854.478999999999,1.0845999262398578,30.91733333333333,0.0051316014394453,2.9810000000000003,0.0,4.968,0.0,38.86633333333334,0.0051316014394447,26.58566666666667,0.0083266639978637,31.653,0.0,41.804,0.0,100.04233333333332,0.0077674534651559,-0.3850049666666666,4.401514890733252e-06,-0.3006899,1.6155803910656906e-05,0.0843150999999999,1.5589740215925568e-05,-0.3428473999999999,8.900000000013064e-06,5579.035081000001,0.0083018917724713,117.63961866666666,0.0001000266631101,-1344.178038393824,3.924451442843001e-06,-1341.5248999223304,0.0,-2.653138471493245,3.924451371296885e-06,1.4245673047687897,0.0002136536244009,-2.0988957223142126,0.0019684473269767,-0.3424015308890296,0.0024088892410643,2.5596872404292217,0.0016342999335667,0.033224178145257,9.238710114560765e-06,0.0193100766503087,3.628357144733892e-06,0.0122122570898164,2.251987139252838e-07,-84.30587031616325,0.000139805888581,859.5010583601056,0.0094423014488208,-3551.9268326462807,0.019344682194071,1432.561431583081,0.0100174606939118,-0.3162489536917516,5.876790281227434e-06,0.0060899095779335,2.5523747567508903e-05,0.3223388632696851,2.478948407903533e-05,8.771291743976711,2.29433191214,[H][C][=N][N][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=S][N][Branch1][C][H][C][Ring1][#Branch2][=C][Ring1][=N][Cl],"InChI=1S/C5H3ClN4OS/c6-2-1-7-10-3(2)8-4(12)9-5(10)11/h1H,(H2,8,9,11,12)",[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1Cl
638025,[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1I,293.90722971600013,0.0,15.0,0.0,12.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.08702193940533,1.0328927682984764e-07,-31.26392087791699,0.0,-3.8231010614883374,1.0328927620601146e-07,-34.98826615051967,1.5357674132265752e-06,-35.037880928293994,1.8535954491061356e-06,1.0586666666666666,0.0028867513459481,0.7836666666666666,0.0011547005383793,0.19,0.0052915026221291,1.332,0.0026457513110646,-0.0816666666666666,0.0028867513459481,2.473666666666667,0.0058594652770824,-12.278666666666668,0.0345012077083295,0.2903333333333333,0.0208406653764541,-5.555,0.0768960337078581,12.360333333333337,0.0320208265560611,0.0298770466666666,4.060164200294047e-06,0.01003042,1.9942918542687403e-06,0.0075093563333333,1.103577062676447e-06,4699.580000000001,0.6874874544309885,888.752,0.0,1481.254,0.0,7069.586666666667,0.686925274926995,31.38533333333333,0.0015275252316506,2.9810000000000003,0.0,4.968,0.0,39.33433333333333,0.0015275252316514,28.569666666666667,0.0070237691685688,32.93933333333333,0.0005773502691887,42.91400000000001,0.0,104.423,0.0065574385243051,-0.3884875999999999,8.216446920617858e-06,-0.3046118,2.6353557634618823e-05,0.0838757666666666,1.8335030224504628e-05,-0.3465497,1.7256592943001507e-05,7057.694288333333,0.0217925915004518,135.79831133333334,0.000416680133107,-1181.9086488091846,9.223642506836336e-06,-1179.292679282525,0.0,-2.615969526659986,9.223642372767409e-06,1.7846675358879682,0.0025731767422403,2.3524619394089923,0.0012340723045837,0.542841598005713,0.0055703814944308,3.002302018025354,0.0012837378783308,0.0275857995989923,3.8621880171919285e-06,0.0077714436665555,1.559160640327693e-06,0.0060632979859038,8.975687474420225e-07,-79.10944558854679,0.0001600268384641,926.8439847942732,0.0318799302700866,-3569.3279803696205,0.064040129350741,1539.6934950221996,0.0323200249600572,-0.3144505264038216,1.486781897181813e-05,0.0061143846058346,2.9123819243985366e-05,0.3205649110096563,1.5405703534004348e-05,8.723020019448162,2.2823770370733336,[H][C][=N][N][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=S][N][Branch1][C][H][C][Ring1][#Branch2][=C][Ring1][=N][I],"InChI=1S/C5H3IN4OS/c6-2-1-7-10-3(2)8-4(12)9-5(10)11/h1H,(H2,8,9,11,12)",[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1I
638026,[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1[H],168.010581748,0.0,15.0,0.0,11.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.784226353689,3.159768114569549e-07,-27.877773378463,0.0,-3.906452975226007,3.1597681192117e-07,-31.676937853177,3.4641996641875838e-06,-31.72076613570033,1.334463331383782e-06,-2.335,0.0017320508075687,-3.4986666666666664,0.002886751345948,-0.6819999999999999,0.009643650760993,4.261666666666667,0.0005773502691892,-4.094333333333334,0.0115470053837921,13.183666666666667,0.0020816659994665,-5.04,0.015716233645502,2.071333333333333,0.0106926766215636,-2.343666666666667,0.0541233159861195,9.134333333333332,0.0209841209807158,0.06616455,1.4162979912468012e-06,0.0258102333333333,1.4828800805643065e-06,0.01856731,7.85620773654829e-07,3628.233666666667,0.3338956922950492,888.752,0.0,1481.254,0.0,5998.240333333332,0.3333201664068257,27.002333333333336,0.0015275252316527,2.9810000000000003,0.0,4.968,0.0,34.95133333333334,0.0015275252316509,20.685,0.0045825756949564,30.311,0.0,41.249,0.0,92.244,0.0045825756949575,-0.3794155999999999,9.455686119966804e-06,-0.2933840333333333,2.0358126960311304e-05,0.0860315666666666,1.1360604444009852e-05,-0.3363997999999999,1.4801689092776233e-05,4421.767375333333,0.0035962592134427,105.17502,6.941901757032293e-05,-884.7313211289926,6.89471491152325e-06,-882.038743127997,0.0,-2.692578000995657,6.894714877286479e-06,-1.833943523070439,0.0016149481910952,-3.4704214729294605,0.0028365158869863,-0.6650905823374432,0.0091926842861856,3.98115346862524,0.0002016135746174,0.063124947098963,1.162874170875007e-06,0.0242406857147355,1.3226191614136322e-06,0.0175148220693781,6.712033991854834e-07,-63.83423770664236,0.00013137295014,675.8767773570199,0.012195674616368,-2551.2782799138063,0.0240142115963739,1054.5115164558315,0.0119499276893637,-0.3136150412088754,9.378854127089825e-06,0.0128440669390572,2.377471360099457e-05,0.3264591081479328,1.4442804018169886e-05,8.88340937545666,2.341039373193333,[H][C][=N][N][C][=Branch1][C][=O][N][Branch1][C][H][C][=Branch1][C][=S][N][Branch1][C][H][C][Ring1][#Branch2][=C][Ring1][=N][H],"InChI=1S/C5H4N4OS/c10-5-8-4(11)7-3-1-2-6-9(3)5/h1-2H,(H2,7,8,10,11)",[H]c1nn2c(=O)n([H])c(=S)n([H])c2c1[H]
638105,[H]c1nn2c(Cl)c([H])c(Cl)nc2c1[H],186.970402456,0.0,14.0,0.0,11.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-32.248978294397666,1.0536396110719751e-06,-28.722749273757,0.0,-3.526229020640667,1.053639607801338e-06,-32.15591690609167,1.3241075662674484e-06,-32.20019838465867,7.982666265369833e-07,-0.038,0.0,0.7300000000000001,0.0017320508075688,-0.0183333333333333,0.0028867513459481,0.7316666666666666,0.0015275252316519,2.845666666666667,0.0092915732431777,6.995333333333334,0.0063508529610853,-5.521999999999999,0.0060827625302986,-0.1633333333333333,0.0332916405923969,0.5023333333333334,0.0136503968196288,2.6766666666666663,0.0037859388972003,0.0414666266666666,1.2413433583541178e-06,0.0231742833333333,1.570806586861047e-06,0.01486612,6.238589584190319e-07,3623.451333333333,0.2405292774972131,888.752,0.0,1481.254,0.0,5993.457666666666,0.240520962357171,26.411666666666665,0.001154700538378,2.9810000000000003,0.0,4.968,0.0,34.361,0.0009999999999976,20.51433333333333,0.0028867513459462,31.103,0.0,41.581,0.0,93.19833333333334,0.0028867513459598,-0.4068306333333333,4.174126655131794e-06,-0.2996401666666666,1.815663331494704e-05,0.1071904333333333,1.4133058173416317e-05,-0.3532354,1.1153026495090032e-05,4942.881708,0.0194772067553495,110.50825033333336,0.0002128481461863,-1314.345724276991,1.1514226711524352e-05,-1311.840624315881,0.0,-2.5050999611094844,1.1514226717359549e-05,0.3619584103787892,0.0017670735098604,0.7542373142171469,0.001393725917231,-0.0025415002329817,0.0037223425094002,0.8366042047036918,0.0006649811563132,0.0368137583903565,7.027554082695301e-07,0.0224529906083887,1.5475598922144798e-06,0.0139467616397392,4.930355510597029e-07,-79.0471227384577,0.0001105391228401,741.9254853432558,0.0129390445534306,-3277.032152669854,0.0257903204873351,1299.8149003892763,0.01296365883859,-0.3148641064161464,2.020304620017963e-05,-0.0065373422272247,7.073595696416001e-06,0.3083267641889216,1.6819152879673808e-05,8.390002911050422,2.9168017576066667,[H][C][=N][N][C][Branch1][C][Cl][=C][Branch1][C][H][C][Branch1][C][Cl][=N][C][Ring1][=Branch2][=C][Ring1][N][H],InChI=1S/C6H3Cl2N3/c7-4-3-5(8)11-6(10-4)1-2-9-11/h1-3H,[H]c1nn2c(Cl)c([H])c(Cl)nc2c1[H]
639375,[H]c1nnc(-c2c([H])c([H])c([H])c(C(F)(F)F)c2[H])o1,214.03539744,0.0,20.0,0.0,15.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-45.92412192602166,0.00052290602664,-40.944356327612994,0.0,-4.979765598408673,0.0005229060266411,-45.78419148152,0.0005214509843006,-45.83638929244567,0.0005425357322714,2.0646666666666667,1.67550032328655,3.7616666666666663,2.758067681064649,0.7166666666666667,0.6040217987236334,4.365333333333333,3.252402394128582,-7.027333333333334,11.372392463036674,-3.845666666666668,10.78172807732292,1.938666666666667,9.552116327460284,-0.5593333333333332,2.0914340375286367,-0.1823333333333332,2.997956359477792,5.089,1.8417874470198785,0.0453375333333333,0.0005552581441395,0.0108298066666666,0.0001077477077869,0.0091581829999999,5.392066484191526e-05,5778.478666666666,3.0632512683968214,888.752,0.0,1481.254,0.0,8148.485000000001,3.0628919341036283,38.984,0.0045825756949558,2.9810000000000003,0.0,4.968,0.0,46.93299999999999,0.0045825756949558,35.63933333333333,0.0720162018807805,32.251666666666665,0.0035118845842848,41.969,0.0,109.85966666666668,0.0693565666201339,-0.4102473,0.0004213668591619,-0.3047200666666667,9.772698365004466e-05,0.1055272333333333,0.0004571372040572,-0.3574836666666667,0.0002032628183739,5920.733820666665,1.0971830499125523,118.537819,0.013711180693146,-829.3299145751633,0.0002129410565661,-825.5602860003372,0.0,-3.769628574826129,0.0002129410565583,1.2786419307984975,1.586417670720038,3.0066797371810874,2.701623810159097,0.5862834403353177,0.5877009046216554,3.6219496058627096,2.6478804584318367,0.0420323528823783,0.0004447124025017,0.0106740659056417,0.0001333250562677,0.0089072149473038,0.0001079387304387,-72.86657294577336,0.0001456082096906,965.2524646176206,0.702330419183348,-3052.53483869425,1.347947427852355,1330.8294733861296,0.6457029262520826,-0.3384446925115252,0.000284851688916,-0.0090555393806653,0.0004072425526283,0.3293891531308598,0.0006607864993321,8.96314000150508,2.8715437571266658,[H][C][=N][N][=C][Branch2][Ring1][=N][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][H][O][Ring2][Ring1][Ring1],"InChI=1S/C9H5F3N2O/c10-9(11,12)7-3-1-2-6(4-7)8-14-13-5-15-8/h1-5H",[H]c1nnc(-c2c([H])c([H])c([H])c(C(F)(F)F)c2[H])o1
639386,[H]c1nnc(-c2c([H])c([H])c([H])c([H])c2[H])o1,146.048012812,0.0,17.0,0.0,11.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.075861478784,5.012762095241299e-06,-25.686522827470004,0.0,-4.389338651314002,5.0127620956639696e-06,-29.943117034014666,5.252511961200401e-06,-29.985951898752663,1.8698862566360555e-05,-2.7396666666666665,0.0531444572211755,2.213,0.3906046594704164,-1.1133333333333333,1.0495876968282989,3.8053333333333335,0.0032145502536644,-2.5253333333333337,0.4930054090305029,10.032666666666666,1.6502900755119787,1.7653333333333332,0.3282108062409484,-4.9366666666666665,4.198348405424843,-0.3753333333333333,0.5268399503960698,0.7599999999999999,0.2451713686383464,0.1233134666666666,3.0664855018420084e-06,0.02393336,2.1478361203773347e-06,0.02004428,9.838190890616986e-07,3344.348,3.3280133713672755,888.752,0.0,1481.254,0.0,5714.354,3.3280133713673856,25.496333333333336,0.0005773502691893,2.9810000000000003,0.0,4.968,0.0,33.44566666666666,0.0005773502691882,19.632,0.0308058436014976,29.691,0.0,40.83,0.0,90.15366666666668,0.0313421973277744,-0.3948313999999999,1.1793642355062567e-05,-0.2801954333333333,1.281496521000394e-05,0.1146359666666666,2.402776172125849e-05,-0.3375134333333333,2.722743714241127e-06,4237.108404,0.0470524608922104,103.34770066666664,0.0009162337765753,-492.6304974726648,3.992383670859326e-05,-489.4212652837061,0.0,-3.20923218895886,3.992383664547418e-05,-2.268421285645553,0.0531815317025143,2.177449161921485,0.3820969630145724,-1.0918788612350452,1.0097644381126505,3.443570050880188,0.0042055034401141,0.1228378314440433,4.67333898057314e-06,0.0227388376617722,1.6285059201725944e-06,0.0191880237632487,4.265201301870128e-07,-47.013872374890354,0.0001195687902688,550.4807695459596,0.0127984248058859,-1757.7504683554864,0.0253200084994134,761.6605829865554,0.0125922665460315,-0.3229583221215624,4.711140434763956e-05,0.0066123171159814,1.3440604755433245e-05,0.3295706392375439,6.05432485978005e-05,8.968078492548504,3.119405143353333,[H][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][H][O][Ring1][S],InChI=1S/C8H6N2O/c1-2-4-7(5-3-1)8-10-9-6-11-8/h1-6H,[H]c1nnc(-c2c([H])c([H])c([H])c([H])c2[H])o1
639446,[H]c1nnc(/N=c2/ssnc2Cl)s1,235.905186712,0.0,13.0,0.0,12.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,-35.040853744464755,4.920743274291808e-06,-31.911860640679,0.0,-3.1289931037857563,4.920743273264468e-06,-34.972324137419506,5.461418714729008e-06,-35.0228223203995,5.7827186103061856e-06,-1.9475,0.2307921142500325,-0.92,1.5934145725453874,-0.0074999999999999,0.6112896203928216,2.62025,0.0202051973511767,7.4275,0.8064988117370865,1.0745,1.6292899271359491,-7.471749999999999,0.1752395978843444,-3.008,5.671275224027367,-0.2635,1.7279997106481235,0.0445,0.6583036280218016,0.0430715475,6.657690158756117e-05,0.0117056225,3.3027400240805957e-06,0.00984067,1.7707105748823135e-05,5168.3815,1.850369062286304,888.752,0.0,1481.254,0.0,7538.387999999999,1.8500441436181976,32.756,0.0048989794855658,2.9810000000000003,0.0,4.968,0.0,40.70525000000001,0.004499999999999,31.861,0.0153405779986732,32.154,0.0037416573867738,42.267,0.0,106.2825,0.0133790881602579,-0.3921141749999999,4.2627328870873903e-05,-0.337065425,8.709593848165589e-05,0.0550487499999999,0.0001014680409455,-0.364589825,4.613873101851432e-05,7560.256007999999,0.04876424388854,139.973365,0.0007897531259863,-2025.772130785196,5.389394113760063e-05,-2023.6889925688129,0.0,-2.083138216383645,5.389394111126988e-05,-1.8870694276262456,0.3559840675749209,-1.381381810313913,2.542239359659477,0.029097918202108,0.808311412806509,3.3018351076580488,0.0194271257077548,0.0431033367840262,8.37390915138465e-05,0.0108977282371262,3.959611331709041e-06,0.0092804158898188,1.740041573613616e-05,-111.56880667631788,0.0001754423776623,1074.3798035447585,0.2700248985288739,-4925.264206175452,0.532345604141926,1936.687052554193,0.2624402642722137,-0.3085017053494002,0.0002890390282344,-0.0487774227765041,0.0002275616216323,0.2597242825728961,0.0005150150855677,7.067461342804105,1.4979535557499992,[H][C][=N][N][=C][Branch1][#Branch2][/N][=C][/S][S][N][=C][Ring1][Branch1][Cl][S][Ring1][N],InChI=1S/C4HClN4S3/c5-2-3(11-12-9-2)7-4-8-6-1-10-4/h1H/b7-3+,[H]c1nnc(/N=c2/ssnc2Cl)s1
639447,[H]c1nnc(/N=c2\ssnc2Cl)s1,235.905186712,0.0,13.0,0.0,12.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,-35.0500269172055,2.859591438167328e-06,-31.911860640679,0.0,-3.138166276526505,2.8595914380103187e-06,-34.9813966140005,8.004637562593696e-06,-35.0317027684245,3.010210844842603e-06,-2.178,0.1442497833620555,-1.9885,1.191474926299333,0.5860000000000002,3.524220197433753,3.9965,0.0021213203435597,-2.9575,0.1859690834520619,-2.405,1.8455486988968888,2.195,3.0292454506031694,0.918,5.938282748404626,-0.3979999999999999,3.562403963617826,0.7625000000000001,2.843276367151108,0.03516239,6.576093065030183e-06,0.0129666999999999,2.828427124747792e-07,0.0094733359999999,4.03050865277005e-07,5089.4455,1.3258252147247769,888.752,0.0,1481.254,0.0,7459.452,1.325118107943446,32.685,0.0014142135623773,2.9810000000000003,0.0,4.968,0.0,40.634,0.0014142135623697,31.3195,0.0106066017177986,32.2915,0.0007071067811899,42.267,0.0,105.8785,0.0106066017177935,-0.4000770999999999,1.682914139219386e-05,-0.3415745,3.2244069222091714e-05,0.0585026499999999,1.5485638508057792e-05,-0.3708257499999999,2.45366053071526e-05,7551.639321000001,0.0211608775335798,139.925346,0.0002078893936665,-2025.7788300332616,1.5880188247851074e-05,-2023.6889925688129,0.0,-2.0898374644493742,1.5880188569406008e-05,-2.202524136949873,0.1782329238052218,-2.619340988296773,1.4949083376668006,0.7938134205673981,4.441330856804833,4.830959350746383,0.00051245999292,0.0351588350429643,0.0003148261648384,0.0118808209222527,1.4237726678149613e-05,0.0088891774246516,2.0208766226186304e-05,-111.5718019349627,0.0004246142493058,1075.893316690735,0.0417217683484028,-4927.656025936805,0.084510605811091,1937.560939604012,0.043197023654287,-0.3139485597904896,1.262100539437486e-05,-0.0553264846422218,7.045833439250817e-05,0.2586220751482677,5.783732899805727e-05,7.037468735689573,1.5919390102099986,[H][C][=N][N][=C][Branch1][#Branch2][/N][=C][\S][S][N][=C][Ring1][Branch1][Cl][S][Ring1][N],InChI=1S/C4HClN4S3/c5-2-3(11-12-9-2)7-4-8-6-1-10-4/h1H/b7-3-,[H]c1nnc(/N=c2\ssnc2Cl)s1
639664,[H]c1nnc(N([H])C(=O)c2c(F)c(F)c(F)c(F)c2F)s1,294.983873784,0.0,21.0,0.0,19.0,0.0,10.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-59.99129855737734,0.001046171543568,-54.754868995962006,0.0,-5.236429561415325,0.0010461715435664,-59.868533788771664,0.0009733403961069,-59.93036811902434,0.0006742163745825,0.3769999999999999,0.7423900592006872,-0.3143333333333333,0.3561184259952485,1.163,0.7072757595167531,1.4273333333333331,0.7184750053643713,-5.493333333333333,0.9182790062575388,-3.770333333333333,0.8486202527239928,-0.879,1.7790379422598046,-0.8913333333333333,8.344648484707628,-5.588000000000001,3.8383637138760056,6.372666666666667,1.0349441208748096,0.02021384,0.005493883181876,0.0076390603333333,0.0015983008963791,0.0071744156666666,0.0019396112195533,8630.086333333333,68.80957087741,888.752,0.0,1481.254,0.0,11000.093,68.80926205097781,53.859,0.1065316854273881,2.9810000000000003,0.0,4.968,0.0,61.808,0.1065316854273876,53.506,0.9006014656883479,33.71033333333333,0.2673599321763308,42.92499999999999,0.0,130.141,0.6354817070537883,-0.4194554333333333,0.0111747079981238,-0.3259903666666666,0.0079338015896122,0.0934650999999999,0.019106288321126,-0.3727228666666666,0.0016270456795472,8933.527553333333,6.529569229394808,145.084587,0.0475145699654425,-1479.6908348396098,0.0032957323906218,-1475.7760955962513,0.0,-3.9147392433586297,0.0032957323905892,-1.3335812674151724,0.2575617281824714,-0.5249856473406799,0.3237208416983297,1.1450671495416342,1.516210117300623,2.2143886957069507,0.403226932356395,0.0201429006793752,0.0053752159514239,0.007542916974293,0.001554583443542,0.0070873949401967,0.001896847603361,-110.68654260923316,0.0033234608526725,1616.2359597709938,45.43380511224672,-5250.534785127297,90.58217299925587,2265.307428485529,45.14962553310384,-0.3463411876402633,0.0035702243931695,-0.009030983796473,0.0083675540869126,0.3373102038437901,0.0119370096495517,9.178682880874913,2.543316222139999,[H][C][=N][N][=C][Branch2][Ring1][=C][N][Branch1][C][H][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][S][Ring2][Ring1][Ring2],"InChI=1S/C9H2F5N3OS/c10-3-2(4(11)6(13)7(14)5(3)12)8(18)16-9-17-15-1-19-9/h1H,(H,16,17,18)",[H]c1nnc(N([H])C(=O)c2c(F)c(F)c(F)c(F)c2F)s1
639700,[H]c1nnc(N([H])S(=O)(=O)N([H])[H])s1,179.977567368,0.0,14.0,0.0,10.0,0.0,8.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-32.61720477978333,0.0015126349319555,-29.411948085146,0.0,-3.2052566946373395,0.0015126349319548,-32.523399631667665,0.0013823073806165,-32.570163241761,0.0009616128824367,-0.649,2.077755760429989,-1.4400000000000002,2.5931579203743067,-1.1946666666666668,2.344926935606595,3.796666666666667,0.8892144473260282,1.131,5.028220261683054,-6.346666666666667,1.103816258864369,-1.221666666666667,4.65869856648113,-4.067,10.706375857403849,-1.3373333333333333,2.965454490180777,0.0906666666666666,2.6420242870445634,0.08623648,0.0013982780886862,0.0226065466666666,0.0007886429362096,0.0201848033333333,0.000679902760866,4504.835333333333,111.5020535251855,888.752,0.0,1481.254,0.0,6874.841666666667,111.50214373873418,30.559,0.2927165864791389,2.9810000000000003,0.0,4.968,0.0,38.508,0.2927165864791415,26.870666666666665,0.9163789245357704,30.09733333333333,0.0825853094280886,41.455,0.0,98.42233333333331,0.9144584918591634,-0.4097934333333333,0.0040465772108453,-0.2828755333333333,0.0029687500035087,0.1269178999999999,0.0013218869051473,-0.3463344999999999,0.0034867291793312,4516.587736666667,0.4946965238214817,104.96452333333332,0.002494198535274,-1243.5991027822693,0.0037207442747206,-1241.5930526179195,0.0,-2.0060501643496687,0.003720744274854,-1.1945309302567424,2.463933731772084,-0.8956193008241421,2.839265916475237,-1.2029364674400496,2.439585469664338,4.079901637317381,0.793550828624699,0.0803638136246798,0.0025196729911054,0.0224110331014676,0.0006289854624362,0.019991934158724,0.0008239182941305,-77.50849236409373,0.0011237289172616,776.9598976760964,5.730160776562037,-3252.4007099486385,11.20801218891986,1309.3561820084954,5.481828754857402,-0.3426500828789651,0.0021493656666402,0.0224711142367109,0.0036903929859807,0.365121197115676,0.0015887866538807,9.935458943193506,3.453613744059999,[H][C][=N][N][=C][Branch1][P][N][Branch1][C][H][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][H][H][S][Ring1][=N],"InChI=1S/C2H4N4O2S2/c3-10(7,8)6-2-5-4-1-9-2/h1H,(H,5,6)(H2,3,7,8)",[H]c1nnc(N([H])S(=O)(=O)N([H])[H])s1
640118,[H]c1nnc([H])c2c1C(=O)C(Cl)=C(Cl)C2=O,227.949332664,0.0,16.0,0.0,14.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-41.151221136143,1.5628753971106557e-06,-36.845248992024,0.0,-4.305972144119001,1.5628753960504967e-06,-41.05416971998933,3.826346434413847e-06,-41.10586559613567,4.258016456398887e-05,1.564,0.0180831413200251,-0.0806666666666666,0.0144337567297406,-0.2006666666666666,0.3409286337832792,1.6033333333333335,0.0128582010146573,-3.6013333333333333,0.0971665237277395,-0.1376666666666666,0.0344867124170068,-8.143,0.0131148770486044,1.4400000000000002,0.7630406280140003,0.8463333333333333,0.0851018997046091,11.744666666666667,0.1081865672499753,0.0306823733333333,3.218949103873834e-06,0.0150333799999999,2.299999999998917e-06,0.01009197,8.697125962066811e-07,5649.992000000001,8.627085892698764,888.752,0.0,1481.254,0.0,8019.998,8.627085892699094,36.203,0.0115325625946734,2.9810000000000003,0.0,4.968,0.0,44.15200000000001,0.0115325625946681,34.417,0.0855043858524171,32.217,0.0,42.169,0.0,108.803,0.0855043858524242,-0.3940138,0.0001214060542147,-0.3817631333333333,4.8264307032567885e-05,0.0122506333333332,0.000169609030813,-0.3878884333333333,3.666556058936988e-05,6753.646494666667,0.0461657143918943,128.385671,0.0004944370536304,-1485.4241441499832,7.230415842857803e-05,-1482.36527282522,0.0,-3.0588713247631563,7.230415827517147e-05,1.9739960988533547,0.0222472688314533,-0.1001185963914973,0.0135105857374819,-0.2263878958859881,0.3140010081063037,2.006020214130444,0.0014755650802457,0.0308253507174471,3.222355266954301e-06,0.0131872557856134,2.080755314274648e-06,0.0092380859584615,8.625251710695556e-07,-93.54334542553408,0.0002518251065441,1034.216950167602,0.0328434696473173,-4092.900050109972,0.0654098324382773,1666.8110029725285,0.0328062585625349,-0.3351997649410274,3.966019120627941e-05,-0.0996214963295851,6.550362155651486e-06,0.2355782686114422,3.983654467902465e-05,6.4104144984934,0.3333568838866649,[H][C][=N][N][=C][Branch1][C][H][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][=Branch2][=O],InChI=1S/C8H2Cl2N2O2/c9-5-6(10)8(14)4-2-12-11-1-3(4)7(5)13/h1-2H,[H]c1nnc([H])c2c1C(=O)C(Cl)=C(Cl)C2=O
640125,[H]c1nnc([H])c2c1C(=O)c1nn(C([H])([H])[H])nc1C2=O,215.0443244,0.0,21.0,0.0,16.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-44.499114424722336,5.222447003735663e-06,-38.671415869112,0.0,-5.827698555610337,5.222447006902445e-06,-44.349013231179335,9.389119903284732e-06,-44.40236935278434,0.000137576313883,5.672666666666667,0.0223681320930766,-0.322,0.0497895571380184,-0.892,0.1213548515717438,5.752333333333333,0.0011547005383786,6.040333333333334,0.0894892917243923,0.3503333333333333,0.1800009259235444,-14.552,1.3020798746620734,1.4556666666666669,0.3750697712870677,9.540333333333336,1.4711459252342487,8.512,1.2150769522956153,0.0398293566666666,6.068857662962968e-06,0.0135282566666666,2.797022226104646e-07,0.01011888,7.351190379797764e-07,6232.506666666667,32.66613941581289,888.752,0.0,1481.254,0.0,8602.512999999999,32.666478337892364,40.569,0.0096436507609943,2.9810000000000003,0.0,4.968,0.0,48.518,0.0096436507609943,38.254666666666665,0.3091558398823059,32.06,0.0,41.983,0.0,112.29766666666669,0.3091558398823041,-0.3775921666666667,2.334316459552461e-05,-0.3586776999999999,1.6497272501776364e-05,0.0189145,2.197066225674607e-05,-0.3681349,1.695553007134115e-05,7312.076518999999,0.0164592895049261,132.46568499999998,0.0001767710383659,-769.2660716749532,5.0306615063472405e-05,-765.2608014466408,0.0,-4.005270228312384,5.030661507613852e-05,5.6837501978780764,0.0165653335445528,-0.322354097883498,0.0384254447712861,-0.8968693455259323,0.0941666162802704,5.763712395261723,0.001436186186196,0.0397396423273221,3.0380956541943327e-05,0.0131248711929405,2.4583510054080006e-06,0.0098976454476615,5.386676116061289e-07,-71.0797263126002,0.0003088055755408,1027.655981964307,0.0142085448779649,-3083.456971701699,0.0288473679049153,1357.6259961850035,0.0147695630623211,-0.3256816748357533,2.8181143300472264e-05,-0.0751624473082084,2.295099790506238e-05,0.2505192275275448,5.743021577346262e-06,6.8169789079430325,0.5146900253000001,[H][C][=N][N][=C][Branch1][C][H][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][=C][Ring1][=Branch2][C][Ring1][=C][=O],"InChI=1S/C9H5N5O2/c1-14-12-6-7(13-14)9(16)5-3-11-10-2-4(5)8(6)15/h2-3H,1H3",[H]c1nnc([H])c2c1C(=O)c1nn(C([H])([H])[H])nc1C2=O
640131,[H]c1nnc([H])c2c1C(=O)c1nnn(C([H])([H])[H])c1C2=O,215.0443244,0.0,21.0,0.0,16.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,3.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-44.495773679087335,1.8051718710239557e-05,-38.671415869112,0.0,-5.824357809975339,1.8051718712864444e-05,-44.345965716922,1.665862882569787e-05,-44.39951308919267,0.0001239209442581,3.943666666666666,0.0372200662725543,2.956666666666667,0.0213619599600162,-0.171,0.2784833926825799,4.937666666666666,0.0142243921955678,0.931,0.0646451854355758,10.054666666666668,0.0522047252012055,-17.540666666666667,0.0784877909826324,0.8300000000000001,0.3168990375498164,-1.215,0.4835504110224704,16.609666666666666,0.0780534005238288,0.0350155966666666,2.951090194040063e-06,0.0154246966666666,1.3592031979561165e-06,0.0107305566666666,4.163331998939832e-07,6271.12,16.40166829929133,888.752,0.0,1481.254,0.0,8641.126333333334,16.40130730561765,40.68933333333334,0.0153731367434632,2.9810000000000003,0.0,4.968,0.0,48.63833333333334,0.0153731367434702,38.717333333333336,0.2300485456014328,31.999,0.0,41.983,0.0,112.7,0.229529954472177,-0.3840567666666667,0.0002315850023929,-0.3681775,3.753238601535369e-05,0.0158793333333333,0.0002020663339929,-0.3761171333333333,0.0001315705640837,7305.520551,0.1583682321394324,132.46883366666668,0.0017826119413146,-769.2597217863009,9.424562814369604e-05,-765.2608014466408,0.0,-3.998920339660117,9.424562825156852e-05,3.932494607035992,0.0211232211844814,2.729689847094807,0.0178344444109575,-0.1636348873582774,0.2378193776247523,4.793819326362203,0.0034672235882943,0.0338058627183092,5.612915689482926e-06,0.0152392089712617,1.9601981884486573e-06,0.0105261811933179,4.222489013432504e-07,-71.07573872824575,6.50825923690474e-05,1037.38753993443,0.0060469373750982,-3102.43284456429,0.0124810462905632,1366.873561925666,0.0064768854287385,-0.3314623791965428,1.993921447848793e-05,-0.0881568271917952,8.446853905751045e-05,0.2433055520047475,7.128130055944648e-05,6.620684697821988,0.4320988910666666,[H][C][=N][N][=C][Branch1][C][H][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Ring1][=Branch2][C][Ring1][=C][=O],"InChI=1S/C9H5N5O2/c1-14-7-6(12-13-14)8(15)4-2-10-11-3-5(4)9(7)16/h2-3H,1H3",[H]c1nnc([H])c2c1C(=O)c1nnn(C([H])([H])[H])c1C2=O
640133,[H]c1nnc([H])c2c1C(=O)c1nnn([H])c1C2=O,201.028674336,0.0,18.0,0.0,15.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.31689965951567,3.3907060381216298e-06,-36.091153969875,0.0,-5.225745689640671,3.3907060382147577e-06,-41.19604273076167,4.5772581776566585e-06,-41.245286866154,8.484867299204733e-05,1.725666666666667,0.0248260615751537,-3.3203333333333336,0.0213853532431273,0.2823333333333333,0.2534291485471498,3.7586666666666666,0.0070945988845976,-9.174666666666669,0.0856290449166248,-13.501,0.052201532544552,-6.291,0.033645207682522,1.7406666666666666,0.5054120431225727,2.193,0.1796691403663968,15.46566666666667,0.0755932095715831,0.0400813333333333,1.9957538258325696e-06,0.01825602,2.4462420158252e-06,0.01254553,1.2082632163563062e-06,5085.693,14.517058207501998,888.752,0.0,1481.254,0.0,7455.699,14.517058207501774,34.989000000000004,0.0115325625946731,2.9810000000000003,0.0,4.968,0.0,42.938,0.0115325625946731,30.31866666666667,0.1720823446299276,31.542666666666676,0.0005773502691908,41.782,0.0,103.643,0.1725137675665356,-0.3884992,0.0001305962097459,-0.3744525333333333,6.065198540303405e-05,0.0140465999999999,0.0001911070119068,-0.3814758666666666,3.5112580841280406e-05,6041.061518,0.0577496748131684,120.95245566666668,0.0006601108492829,-729.9824217353242,7.927729365618987e-05,-726.4577164440207,0.0,-3.524705291303538,7.927729366097761e-05,2.0550714715068605,0.0086793059854385,-3.309162896715915,0.017778173103026,0.2619249102841482,0.212088452554473,3.908034159873223,0.0003825430773562,0.0399027982863579,1.891930445207068e-06,0.0182180188603213,2.443381898722435e-06,0.0125102912159056,1.237959593554037e-06,-66.88435701213298,0.000236240282976,918.7545105783744,0.0245329515461949,-2813.5193962195485,0.049129665157822,1231.6765616830403,0.0249119309436616,-0.3339628439689789,6.826330803939898e-05,-0.0920395859259877,2.3764186718727592e-05,0.241923258042991,7.310142931209788e-05,6.583070543911045,0.3822276512399991,[H][C][=N][N][=C][Branch1][C][H][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][C][Ring1][O][=O],"InChI=1S/C8H3N5O2/c14-7-3-1-9-10-2-4(3)8(15)6-5(7)11-13-12-6/h1-2H,(H,11,12,13)",[H]c1nnc([H])c2c1C(=O)c1nnn([H])c1C2=O
640159,[H]c1nnc2c(c1[H])-c1nonc1C([H])([H])C2([H])[H],174.05416081200005,0.0,19.0,0.0,13.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-35.854768415763665,9.968598180016029e-07,-30.898171150027995,0.0,-4.956597265735673,9.968598199650663e-07,-35.71005901473333,7.8670750973154e-06,-35.75478142246367,2.999836720889596e-06,-0.2716666666666666,0.0309892454463372,-0.4603333333333333,0.0601442709934482,0.1446666666666667,0.3246880554214049,0.6163333333333333,0.0106926766215636,-6.829000000000001,0.3740842151173984,17.700333333333333,0.5878829248526726,-1.5213333333333334,1.0569022345199832,-5.333666666666667,1.705366334056508,4.592,2.810724283881292,8.350333333333333,1.4163535340208433,0.0615457966666666,1.3568822105595748e-05,0.0224829633333333,3.283296108079705e-06,0.0167715033333333,2.9009711017750702e-06,3928.491666666667,1.1485383464792929,888.752,0.0,1481.254,0.0,6298.498,1.148961270017829,30.213,0.0010000000000003,2.9810000000000003,0.0,4.968,0.0,38.16166666666667,0.0011547005383755,22.15233333333333,0.0115902257671429,30.621,0.0,41.353,0.0,94.12633333333332,0.0122202018532173,-0.3680787,3.1923032437370565e-05,-0.3128866999999999,1.637162178887859e-05,0.055192,2.2749285703072815e-05,-0.3404827333333333,2.2700293683801663e-05,5303.767137333333,0.023583598587686,112.715682,0.0002303627574102,-601.9292404106565,2.291867477861276e-05,-598.4660985882376,0.0,-3.4631418224188715,2.291867479337685e-05,-0.1355579312680792,0.0340297295797158,-0.2513279815700132,0.0649979808265072,0.1271730644437147,0.3546989586721447,0.4301097111494257,0.016571327857084,0.0589164463253224,1.3468925230887487e-05,0.022313671070626,3.739872201421533e-06,0.0164796407123638,2.891226808491225e-06,-56.64396362438325,0.0002804085293225,752.3428828778415,0.0131601456367058,-2307.300358067807,0.0260190287086834,1009.6830842767696,0.0128741938797249,-0.3219124373286007,5.7338986123324287e-05,-0.0257796706954819,2.839008539946164e-05,0.2961327666331187,6.795869793411275e-05,8.05818716596045,1.5018515888,[H][C][=N][N][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][H][C][=N][O][N][=C][Ring1][Branch1][C][Branch1][C][H][Branch1][C][H][C][Ring1][=N][Branch1][C][H][H],"InChI=1S/C8H6N4O/c1-2-7-8(12-13-11-7)5-3-4-9-10-6(1)5/h3-4H,1-2H2",[H]c1nnc2c(c1[H])-c1nonc1C([H])([H])C2([H])[H]
640167,[H]c1nnc2c(n1)c(=O)n(C([H])([H])[H])c(=O)n2[H],179.04432439999997,0.0,18.0,0.0,13.0,0.0,7.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.163674591460335,2.263666244755125e-05,-33.291526755017,0.0,-4.872147836443337,2.26366624474157e-05,-38.03205853499234,1.7697731749679876e-05,-38.08061039189334,1.6117921597925095e-05,-0.452,0.005,0.9963333333333332,0.0333816316757185,0.0246666666666666,0.0435009578438605,1.095,0.0303150127824482,-1.4943333333333335,0.0542432791535812,1.8496666666666663,0.066763263351437,-9.508333333333333,0.0505404128726054,1.6116666666666666,0.1502808481920877,-0.1176666666666666,0.4900840064043442,11.003333333333336,0.0378725934328948,0.0541351533333333,0.0001309253819293,0.0238995466666666,2.6843588309563063e-05,0.0166317833333333,6.93565666201174e-07,4939.355333333333,11.962070445091411,888.752,0.0,1481.254,0.0,7309.362000000001,11.962440093894667,33.36233333333333,0.0092915732431786,2.9810000000000003,0.0,4.968,0.0,41.31133333333333,0.0092915732431772,30.053,0.0680220552468082,30.695666666666668,0.0011547005383786,41.437,0.0,102.18566666666668,0.067009949510008,-0.3837796666666667,5.252869057317727e-05,-0.3430615333333333,4.197312632307658e-05,0.0407181333333333,2.380700177118689e-05,-0.3634206,4.603053334467855e-05,4837.019211,0.0470362873852304,106.162385,0.000425003529396,-655.1584225242486,1.1710443154563806e-05,-651.8665029347558,0.0,-3.291919589493015,1.1710443194733948e-05,-0.5049690633954218,0.0037644498220071,0.5797795946937322,0.0167727922826773,0.0378074082010649,0.0310352190771301,0.770261096249488,0.0125199105520352,0.0539185142370529,0.0001388238484879,0.023343624843187,2.842207016359991e-05,0.0163408144021771,1.2814144919875789e-06,-59.88773306342142,0.0002450548147377,786.1386894412532,0.0193088491432461,-2449.534269970146,0.0418532317396504,1068.133795938774,0.0227921858123912,-0.3421326705694392,5.9551204155146286e-05,-0.04835781632275,3.485966155117571e-05,0.2937748542466891,6.361740055356353e-05,7.994025068848357,1.1079974133866666,[H][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Branch1][C][=O][N][Ring1][=N][H],"InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)",[H]c1nnc2c(n1)c(=O)n(C([H])([H])[H])c(=O)n2[H]
640506,[H]c1nnn([H])c1-c1c([H])c([H])c(F)c([H])c1[H],163.05457541200002,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.653999324471336,1.7727325274324448e-05,-29.144080002611,0.0,-4.509919321860338,1.772732527271682e-05,-33.516093871126664,1.4022724478943992e-05,-33.561298780859,8.708431462842236e-06,-2.251,0.0679485099174367,0.1076666666666667,1.2886661062250897,-0.1263333333333333,1.0293854153490487,2.629,0.0026457513110648,-28.425,0.3935009529848691,-0.4216666666666666,3.60659012549712,16.826666666666664,1.552112861016664,-3.3966666666666665,2.5754759430701992,0.1173333333333331,4.45121245654859,11.598333333333334,1.663146816529837,0.1218427333333333,2.7851271664566017e-05,0.0156744933333333,8.831089023051138e-06,0.0139834,1.376546766368688e-05,4000.7016666666655,7.007979832543423,888.752,0.0,1481.254,0.0,6370.707666666666,7.007979832543571,29.624,0.0096436507609926,2.9810000000000003,0.0,4.968,0.0,37.573,0.0096436507609929,23.501666666666665,0.0148436293854758,30.481333333333332,0.0005773502691877,41.158,0.0,95.14166666666668,0.0148436293854723,-0.3874843,6.177191918661205e-05,-0.2766440666666666,0.000406487408579,0.1108402333333333,0.000344731958677,-0.3320641666666666,0.0002341515819577,4716.876301,0.0807091798560781,108.41927666666668,0.0008437596419202,-571.9107463268316,7.233618180538751e-05,-568.5814738051331,0.0,-3.3292725216984613,7.23361818226184e-05,-3.367501141714513,0.0572632866093053,0.0632677375463643,1.0926798552866914,-0.239463827612349,0.86871080014879,3.564079871877023,0.0018196031703355,0.1218458200545224,2.988473928319579e-05,0.0156785977581547,8.663190053245114e-06,0.0139867756410141,1.3882966241585634e-05,-53.23266110001129,0.0003275514804112,633.3116688314582,0.0165366207448376,-2032.7364357125537,0.0291354203955753,880.7559901312546,0.0134073408784575,-0.3139577937208067,0.0003447104345504,0.0139557394455609,0.0005840253414156,0.3279135331663678,0.0009287070431758,8.922986316403302,3.016117925326667,[H][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][F][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C8H6FN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)",[H]c1nnn([H])c1-c1c([H])c([H])c(F)c([H])c1[H]
640507,[H]c1nnn([H])c1-c1c([H])c([H])c([H])c([H])c1Br,222.974509292,0.0,18.0,0.0,12.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-33.00260007300766,0.0007015827854412,-28.573079409607,0.0,-4.429520663400671,0.0007015827854398,-32.865976090459334,0.0007141064606042,-32.91342474456667,0.000661606818818,-5.573666666666667,0.0603351749258531,1.8756666666666664,0.1103871973252939,-1.9703333333333333,1.986528966145053,6.4013333333333335,0.4523564228938654,-11.439,0.1586915246634174,0.4086666666666667,0.8375645248775364,3.18,1.0319597860381962,-0.8043333333333335,2.6370230058407405,2.966333333333333,2.420098000770492,8.259666666666666,0.8852329260332189,0.02992091,4.1532257342936425e-05,0.0212897633333333,0.0001407007737481,0.01279989,1.08618644808341e-05,4352.931666666666,4.309217136944154,888.752,0.0,1481.254,0.0,6722.937666666668,4.309217136944154,30.821,0.0036055512754661,2.9810000000000003,0.0,4.968,0.0,38.77,0.0036055512754637,26.10066666666667,0.1021779493498156,31.66033333333333,0.0089628864398329,42.104,0.0,99.864,0.1110720486891256,-0.3862540666666665,0.0002604038466178,-0.2787895666666666,0.0007690489732997,0.1074644999999999,0.0010268696509294,-0.3325217666666666,0.000256920071877,6286.000236333333,1.6703300105651413,126.83974333333332,0.0151566891283484,-3046.076069625456,0.0011641075358772,-3042.824174035899,0.0,-3.2518955895567765,0.0011641075360124,-5.370465095715791,0.0306512116240016,0.6475833783133953,0.1810245170345327,-0.9343971899987782,1.3051393354548544,5.592451465772089,0.1592623283740842,0.0213662172029993,0.000117958883726,0.0208648229366693,0.0001195390770176,0.0108211632600622,3.973794450893527e-05,-114.29681338996949,0.0012627854518002,925.9749288390605,1.1947859961199394,-6060.667187455522,2.1782532999883264,2202.923381296179,0.9810030802144256,-0.3201678767801308,0.0008153459644656,0.0106300789323818,0.0013014927233744,0.3307979557125127,0.0005000150772,9.00147549207547,2.924259495299998,[H][C][N][=N][N][Branch1][C][H][C][=Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][Br],"InChI=1S/C8H6BrN3/c9-7-4-2-1-3-6(7)8-5-10-12-11-8/h1-5H,(H,10,11,12)",[H]c1nnn([H])c1-c1c([H])c([H])c([H])c([H])c1Br
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640583,[H]c1noc(-c2c([H])c([H])c([H])c(F)c2F)c1C#N,206.029169188,0.0,19.0,0.0,15.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-42.73610010712167,2.7249643684344923e-05,-37.724829970804,0.0,-5.011270136317665,2.724964368304467e-05,-42.60565682574867,3.046774698738408e-05,-42.65710414088,4.851922109538223e-05,1.348666666666667,0.242924542468095,1.5763333333333334,0.5543070749443249,-0.431,1.6746728038634893,2.57,0.0262106848441625,8.358333333333334,2.606477763828676,6.735666666666667,5.478652510730474,-0.7746666666666661,13.700091106753026,-3.513,8.771645398669511,-0.9929999999999998,10.422056275035173,-7.583000000000001,14.767438809759804,0.0367123033333333,6.74906173725925e-05,0.0151267266666666,1.4015824390069065e-06,0.0107652099999999,3.119770664648329e-05,5740.127666666667,4.642150184271375,888.752,0.0,1481.254,0.0,8110.134333333332,4.642617831929012,38.823,0.0039999999999995,2.9810000000000003,0.0,4.968,0.0,46.772,0.0040000000000004,34.456,0.0733689307540981,31.968666666666667,0.001154700538377,41.855,0.0,108.27966666666669,0.0732006375199977,-0.4347977333333333,7.098664193586573e-05,-0.3183987666666666,0.000356533607579,0.1163989666666666,0.000288560605997,-0.3765982333333333,0.0002127544672464,6116.472209,0.0236774127805474,122.203525,0.0003179198012091,-766.9723245441232,9.512076138862553e-05,-763.2414214343036,0.0,-3.7309031098196015,9.51207614875579e-05,1.7099608447027017,0.127815956119658,0.9663394440146736,0.2867099908794716,-0.3824370173916451,0.8707703229021942,2.138946466478632,0.0140227915735336,0.0341565148512611,0.0001991561054579,0.0151197809608175,1.9120202254261504e-06,0.0105349429449922,4.1040021123457686e-05,-68.88234973945032,9.142772789747675e-05,913.5215693920328,0.0271828394839677,-2859.5073678367285,0.0552217706973132,1247.9063489701398,0.0279946648219113,-0.3410436321158698,0.0003185228399489,-0.0303274454279641,0.0004610131098873,0.3107161866879056,0.0007794096995176,8.455022442439276,3.167378841553333,[H][C][=N][O][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][F][=C][Ring1][#Branch2][F][=C][Ring1][S][C][#N],"InChI=1S/C10H4F2N2O/c11-8-3-1-2-7(9(8)12)10-6(4-13)5-14-15-10/h1-3,5H",[H]c1noc(-c2c([H])c([H])c([H])c(F)c2F)c1C#N
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640803,[H]c1noc(N([H])[H])c1-c1sc([H])c([H])c1[H],166.020083812,0.0,17.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-31.151635701066667,0.0010934998647904,-27.039683326507,0.0,-4.111952374559671,0.0010934998647904,-31.02280999381867,0.0011803138066365,-31.068147421629664,0.0011719500385882,-1.503,0.1687868478288518,3.414333333333333,0.7727330284990627,1.2063333333333333,0.942622582656141,4.014666666666667,0.6258988203642293,-2.1606666666666667,0.4790995025392255,11.464,1.6578205572377245,1.8036666666666663,1.268442089073574,3.253,2.809507252170744,1.0043333333333333,0.6396439113548518,0.3573333333333333,1.3577909755677908,0.0745059633333333,0.0011137685579299,0.0229762666666666,0.0003862945944914,0.0177035566666666,0.0001888230749493,4133.400333333334,26.895195413555804,888.752,0.0,1481.254,0.0,6503.406333333333,26.895195413555804,30.397666666666662,0.1780037452789494,2.9810000000000003,0.0,4.968,0.0,38.34666666666666,0.1780037452789511,23.851,0.0301993377410819,30.356,0.0424381903478454,41.214,0.0,95.42033333333332,0.0248260615751483,-0.3690507666666666,0.0012057524801273,-0.2547356999999999,0.000483588864636,0.1143150333333333,0.0016888524664201,-0.3118932333333333,0.0003616714300761,5097.471741,2.0769891031167758,114.40547866666668,0.0199420383695696,-852.6020772780215,0.0003695700241256,-849.5950943300473,0.0,-3.006982947974317,0.0003695700241594,-1.5905128153400028,0.0928568760404421,3.037984605456144,0.4364585104856801,1.1106661399886153,0.7933162836731217,3.6707545452333066,0.3252720240315822,0.0676164659743746,0.0054262319916183,0.0228772830184934,0.0003006179703915,0.0172228206977441,0.0004231232905915,-62.05679864744411,0.0024657021283682,660.809255702603,2.268960926050393,-2477.407670021252,4.508689062158688,1026.0613382607548,2.2423783911111137,-0.2755966042932288,0.0020681134976587,0.037001904595142,0.0002366704574748,0.3125985088883707,0.002301034273981,8.506243064765012,3.110672098046666,[H][C][=N][O][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Ring1][Branch2][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H],"InChI=1S/C7H6N2OS/c8-7-5(4-9-10-7)6-2-1-3-11-6/h1-4H,8H2",[H]c1noc(N([H])[H])c1-c1sc([H])c([H])c1[H]
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641573,[H]c1nsn(C([H])([H])[H])/c1=N/C([H])([H])[H],129.036068224,,15.0,,8.0,,4.0,,2.0,,0.0,,1.0,,4.0,,0.0,,0.0,,0.0,,-24.125205189183003,,-20.891494187250995,,-3.2337110019320043,,-24.003773791639,,-24.048235903213,,0.945,,-0.351,,-0.038,,1.008,,7.74,,-2.404,,-8.378,,-0.7440000000000001,,1.692,,0.638,,0.1051976999999999,,0.05014796,,0.03440023,,3884.896,,888.752,,1481.254,,6254.901999999999,,24.316,,2.9810000000000003,,4.968,,32.266,,24.538,,28.577,,40.463,,93.578,,-0.3544664,,-0.2779973,,0.0764691,,-0.3162319,,3237.072226,,88.747478,,-718.5539674217047,,-716.2490257682523,,-2.3049416534523743,,0.7446400603537232,,-0.1520594725727937,,-0.048500672773552,,0.7615531615995038,,0.1022727477531605,,0.0398710666739419,,0.0290012257807238,,-49.799663217217294,,450.27693574398216,,-1876.1766712327408,,757.1519212366551,,-0.2708282539255217,,0.0138659595411268,,0.2846942134666485,,7.74692812032636,2.08083126774,[H][C][=N][S][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][/C][Ring1][=Branch2][=N][/C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C4H7N3S/c1-5-4-3-6-8-7(4)2/h3H,1-2H3/b5-4+",[H]c1nsn(C([H])([H])[H])/c1=N/C([H])([H])[H]
641574,[H]c1nsn(C([H])([H])[H])/c1=N\C([H])([H])[H],129.036068224,0.0,15.0,0.0,8.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-24.1232333102435,1.233299583654495e-06,-20.891494187250995,0.0,-3.231739122992506,1.2332995850675782e-06,-24.001713275854,1.3186452551843407e-06,-24.044693095200003,1.827953619629373e-05,1.8505,0.0106066017177983,-2.6710000000000003,0.0254558441227155,-0.398,0.1131370849898476,3.275,0.0,-0.0854999999999999,0.082731493398826,-3.1745,0.0049497474683056,-2.45,0.0876812408671321,-0.095,0.1442497833620555,-0.344,0.1442497833620557,2.535,0.0056568542494923,0.1105337499999999,7.990306627480744e-06,0.05003103,6.434671708798621e-06,0.03490164,5.091168824542346e-06,3604.7535,4.246176221024813,888.752,0.0,1481.254,0.0,5974.76,4.246883327807269,24.1945,0.0077781745930502,2.9810000000000003,0.0,4.968,0.0,32.1435,0.0077781745930489,21.48,0.0353553390593266,28.516,0.0,40.463,0.0,90.4585,0.0360624458405052,-0.3570457999999999,8.810550493584557e-05,-0.2744372499999999,4.999244942981526e-05,0.08260855,3.811305550595182e-05,-0.31574155,6.908433252193001e-05,3235.462043,0.0225439783979474,88.71609900000001,0.0007863027406788,-718.546592433453,2.55301314482058e-07,-716.2490257682523,0.0,-2.297566665200748,2.5530127428769424e-07,1.8910830158513876,0.0118144586995983,-2.6035024530571844,0.0239944932190425,-0.3926571085836973,0.1161253443818262,3.242791757824655,0.0016867694873418,0.1062602126209401,3.7387802371301363e-07,0.0380684654612382,1.0336189117130077e-05,0.0283314474159715,6.634831024640751e-06,-49.80100925634392,4.2241088123141045e-06,450.8208184751678,0.0195837446495189,-1877.2483451975156,0.0374714119757065,757.6891849929696,0.017890363313871,-0.2725719884972652,0.0001112257607356,0.0269298943684997,9.721736735369346e-05,0.299501882865765,1.4008393382015534e-05,8.149865535413479,2.24789429747,[H][C][=N][S][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][/C][Ring1][=Branch2][=N][\C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C4H7N3S/c1-5-4-3-6-8-7(4)2/h3H,1-2H3/b5-4-",[H]c1nsn(C([H])([H])[H])/c1=N\C([H])([H])[H]
641650,[H]c1oc(-c2c([H])c(N([H])[H])nn2[H])c([H])c1[H],149.058911844,0.0,18.0,0.0,11.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-31.372406089780668,0.0009093482881927,-26.892533381320003,0.0,-4.479872708460671,0.0009093482881925,-31.22814188792833,0.0008923558645943,-31.272699736167336,0.0008596646435467,-0.856,0.1009504829111778,0.8293333333333331,0.4936297532901895,-0.4796666666666667,1.014378791839288,1.58,0.1039663407069806,4.432666666666667,1.194085563656698,6.460999999999999,2.045657107141859,-0.8769999999999999,0.9854141261418976,-0.4683333333333331,5.038531565181797,0.3863333333333332,3.1487928374749163,-3.555333333333333,1.5676748174711916,0.1370946999999999,0.0031559090782214,0.0206048233333333,9.703991000270564e-05,0.0179206733333333,1.843677394050577e-05,3950.927,11.619539405673487,888.752,0.0,1481.254,0.0,6320.933333333333,11.619139053016037,29.602000000000004,0.0363455636907709,2.9810000000000003,0.0,4.968,0.0,37.551,0.0363455636907711,23.042666666666666,0.0558957362715021,29.846,0.0173205080756896,40.891,0.0,93.78,0.0717147125769853,-0.3562683,0.0001686794593304,-0.2435624333333333,0.0001426857152392,0.1127059,0.0002692914220691,-0.2999153666666667,7.919358138971817e-05,4318.0002546666665,0.8629831671772266,103.647348,0.0127212262380601,-509.8607307398025,0.0008800005325068,-506.6480751813394,0.0,-3.2126555584632115,0.0008800005326346,-1.364305439555129,0.0980933141046408,0.9720649778214584,0.4248796279702178,-0.5949263504228353,0.915377507401753,1.9572257734174765,0.1490885954726304,0.1312018542570553,0.0018411870164114,0.0206105988274681,9.370040480823529e-05,0.0178265337256129,0.0001048503283123,-48.36093246323031,0.0009299747146053,570.886645264747,0.2303917127489208,-1823.194384115658,0.4663809122461954,790.8160329293208,0.2359328210906149,-0.2705314619038472,0.0001346423788157,0.0402162057319829,8.341142608499464e-05,0.3107476676358301,5.123114742471265e-05,8.455879083105629,3.0668853272600005,[H][C][O][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][H][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][Ring1][=Branch2][H][=C][Branch1][C][H][C][=Ring1][S][H],"InChI=1S/C7H7N3O/c8-7-4-5(9-10-7)6-2-1-3-11-6/h1-4H,(H3,8,9,10)",[H]c1oc(-c2c([H])c(N([H])[H])nn2[H])c([H])c1[H]
642164,[H]c1oc(-c2nc(N([H])[H])nc3c2nnn3[H])c([H])c1[H],202.060308812,0.0,21.0,0.0,15.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.787861082534334,0.0007826079142059,-36.109819472586,0.0,-5.678041609948335,0.000782607914215,-41.63116225200133,0.0007578588885889,-41.681737409109,0.0008216257321125,-2.032666666666667,0.0757385854986303,-2.5176666666666665,0.3175127294036154,0.3356666666666667,0.5569437434187885,3.2836666666666665,0.3527468402882348,12.536666666666669,0.1710331351912067,-4.396333333333334,0.3014371133973604,-6.785,0.7189666195311155,1.098666666666667,1.439620899172186,-0.1406666666666665,1.1224372291283524,-5.752,0.5640186167140232,0.03408679,2.141565782319068e-05,0.0171296366666666,7.826813804693067e-05,0.01140126,3.7615726764213146e-05,5504.590666666667,60.19955237651995,888.752,0.0,1481.254,0.0,7874.596999999999,60.20001724252201,39.056666666666665,0.0900906950430123,2.9810000000000003,0.0,4.968,0.0,47.00566666666666,0.0900906950430123,32.785333333333334,0.6016530007681576,31.861666666666668,0.0083864970836071,41.797,0.0,106.44466666666666,0.6015250064073272,-0.3676807333333333,0.0002191985933653,-0.2892195999999999,0.0001845311626799,0.0784612,9.428165250992252e-05,-0.3284501666666666,0.000197041983682,6925.303477666667,1.976566951708087,130.12148,0.0175532305003697,-711.4024311367949,0.0011272203084677,-707.5109318927693,0.0,-3.891499244025681,0.0011272203084835,-1.7206998320973892,0.0743962332266483,-2.334320592759361,0.5209514221171411,0.3221292282267921,0.5288709483494413,2.949668555209568,0.5255991417436476,0.0335524759087695,0.0006228959806704,0.0170166237761576,6.644195695387353e-05,0.0112905001274917,4.148761288706543e-05,-66.40015566538898,0.0003592522599161,940.5942292039748,0.5082488832861277,-2832.536522965604,1.0437926559517388,1246.9506221791485,0.5362455156947038,-0.2943952437511466,0.0003922281190661,-0.0083661692413911,0.0001869893886046,0.2860290745097555,0.0004573677787552,7.783251558114761,2.13503909768,[H][C][O][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=C][Ring1][=Branch2][N][=N][N][Ring1][Branch1][H][=C][Branch1][C][H][C][=Ring2][Ring1][Ring1][H],"InChI=1S/C8H6N6O/c9-8-10-5(4-2-1-3-15-4)6-7(11-8)13-14-12-6/h1-3H,(H3,9,10,11,12,13,14)",[H]c1oc(-c2nc(N([H])[H])nc3c2nnn3[H])c([H])c1[H]
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643739,[H]c1oc(=O)c([H])c([H])c1[H],96.021129368,0.0,11.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-20.851863546935,3.369208250039232e-07,-18.075626813321,0.0,-2.7762367336140024,3.369208250039232e-07,-20.7680704638525,1.672124397096718e-06,-20.803452240381,9.38275545443978e-07,-4.0245,0.0021213203435597,3.214,0.0014142135623729,-0.31,0.0070710678118654,5.1595,0.000707106781187,-2.758,0.0183847763108502,9.11,0.0,-0.8405,0.0134350288425443,-0.587,0.0480832611206852,0.6295,0.0162634559672905,3.5985,0.0049497474683056,0.1921661,1.8384776310888249e-06,0.097122925,3.075914498156708e-06,0.064515915,1.5485638508028354e-06,1605.2064999999998,0.193040151263784,888.752,0.0,1481.254,0.0,3975.213,0.1937472580448735,14.4075,0.0007071067811855,2.9810000000000003,0.0,4.968,0.0,22.3565,0.0007071067811848,8.189,0.0014142135623741,26.697,0.0,39.581,0.0,74.46700000000001,0.0014142135623748,-0.4134274499999999,1.152584053329926e-05,-0.2920319999999999,1.0465180361626324e-05,0.1213954499999999,2.1991020894827454e-05,-0.35272975,4.949747468055642e-07,1628.7269175,0.0028376195129723,63.3057875,7.283199845920592e-05,-342.99905290120955,1.1752994274313148e-06,-340.95382742013544,0.0,-2.045225481074056,1.1752994475284986e-06,-3.571662561347223,0.0023518929102559,2.961307358659566,0.0028554045572999,-0.2788661030889549,0.0070823893216718,4.648000952569747,0.0004368761975389,0.1864286362459123,4.858870208504698e-06,0.0840089727848256,2.601956162713436e-06,0.0579123883707779,1.6909777443995598e-06,-31.71180647054498,4.786920182468755e-05,277.623036854817,0.0040930068811701,-1015.4837285072168,0.0080926359897105,426.57688967048847,0.0040463581547354,-0.3208086228733229,1.683364978478531e-05,0.0016239879548438,8.044496433204589e-06,0.3224326108281667,2.487814621804418e-05,8.773842746289578,3.303340148129999,[H][C][O][C][=Branch1][C][=O][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][=Branch2][H],InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H,[H]c1oc(=O)c([H])c([H])c1[H]
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650338,[H]c1sc(Br)nc1C#Cc1c([H])c(F)c([H])c(C#N)c1[H],305.92625944800017,0.0,21.0,0.0,17.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-45.529268648493,5.57610991763809e-05,-40.119272040556,0.0,-5.409996607937003,5.576109917276968e-05,-45.39120388929334,5.205664265334415e-05,-45.451986837459664,5.726973836465909e-05,-1.5419999999999998,0.0459673797382446,-0.494,3.1503033187298013,-1.2536666666666667,0.8149265815601633,3.1223333333333336,1.5040935254608785,-13.797666666666666,1.0908278202050643,-14.978666666666667,17.718096549385137,-2.4106666666666667,1.4117635543295954,7.231333333333333,5.424120604608026,0.5569999999999998,8.93406061094282,16.208000000000002,2.469140943729216,0.02551463,0.0014888965730701,0.0031701046666666,4.792240279173538e-05,0.0028247533333333,1.8080066408432535e-05,7947.286333333333,5.264392589209693,888.752,0.0,1481.254,0.0,10317.292333333333,5.264392589211281,49.73666666666666,0.0076376261582582,2.9810000000000003,0.0,4.968,0.0,57.68566666666667,0.0076376261582595,49.67166666666666,0.1120371962043523,35.21366666666667,0.0375410886007985,43.043,0.0,127.92833333333331,0.1181284611485807,-0.4104239666666666,7.08986835797359e-05,-0.3071297333333332,1.794890897341316e-05,0.1032942333333333,8.519391605818533e-05,-0.3587768666666666,2.93329734826221e-05,11686.040605,0.1744727903171463,173.48586966666667,0.0012106268348724,-3640.174311369285,0.0001289696085618,-3636.0755697717927,0.0,-4.098741597492032,0.0001289696083593,-3.1691321913580253,0.0906832538737329,-1.5798196089414065,2.1282080493524904,-0.8188191172800582,0.8766449261304562,3.967219985717157,1.2297512116858704,0.0250872652897764,0.0015481489679515,0.002663850163413,4.289925950802716e-05,0.0024118924663344,1.946710719769069e-05,-150.16293033810192,0.0008539152710386,1355.211477176189,0.3703912690847522,-7732.488478229253,0.7539186868080471,2887.276080111227,0.3839124552090694,-0.3140855232653843,7.462548909496456e-05,-0.0246781293300259,5.909421368997396e-05,0.2894073939353582,0.0001334308497898,7.875180359332607,2.810780700926666,[H][C][S][C][Branch1][C][Br][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][O][H],"InChI=1S/C12H4BrFN2S/c13-12-16-11(7-17-12)2-1-8-3-9(6-15)5-10(14)4-8/h3-5,7H",[H]c1sc(Br)nc1C#Cc1c([H])c(F)c([H])c(C#N)c1[H]
650339,[H]c1sc(Br)nc1C#Cc1c([H])c([H])c([H])c(C#N)c1[H],287.9356812600002,0.0,21.0,0.0,16.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-41.30191659220133,0.0001902383004601,-35.893414840254,0.0,-5.408501751947337,0.0001902383004604,-41.15656376564167,0.0001936967220129,-41.215437468593,0.0001020162171219,0.915,0.6944083812858253,0.4783333333333332,3.501308088890969,-3.7786666666666666,2.7942219549157747,4.628666666666667,3.3806828205753545,-19.032333333333334,9.526330895645676,-4.825333333333333,9.649536482823065,11.110666666666669,4.036347895478452,9.252333333333334,15.239107333874031,0.9383333333333332,6.576002914638446,7.922,6.7383831888666,0.0316180233333333,0.005509836938189,0.0035978156666666,0.0001468837831768,0.00322481,6.547351011668776e-05,7391.857666666667,2.916809272704628,888.752,0.0,1481.254,0.0,9761.864,2.9168229291480112,46.676,0.0026457513110621,2.9810000000000003,0.0,4.968,0.0,54.62533333333334,0.0020816659994638,46.29466666666666,0.1108166654133471,34.752,0.1047902667235839,42.863,0.0,123.91033333333333,0.2057336465756938,-0.4027416,0.000101074774301,-0.2987328,1.733118576436969e-05,0.1040088333333332,0.0001004203332664,-0.3507372333333333,5.235669330023912e-05,11462.053757333331,0.715830516600511,172.98897433333332,0.0057214666243425,-3541.043573536588,0.0002030987188219,-3536.9635912004555,0.0,-4.079982336131859,0.0002030987189307,2.976537864290286,0.4389508869990677,0.439941305466368,2.884950659304262,-3.2420581914128555,1.870171816497794,5.018479444928054,1.892579692315904,0.0304825761753936,0.0065791218821316,0.002822879287499,0.0001001348694706,0.0025782718701752,4.12190336254562e-05,-142.9462497248908,0.0003944938471373,1236.7558741877565,1.3102430599141957,-7357.950285550066,2.64393031933526,2723.107328641255,1.334055934566053,-0.3083335467987464,0.0001062082625362,-0.016775795634942,8.35808156758492e-05,0.2915577511638043,0.0001897240556964,7.933694590018744,2.830225967366665,[H][C][S][C][Branch1][C][Br][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][O][H],"InChI=1S/C12H5BrN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H",[H]c1sc(Br)nc1C#Cc1c([H])c([H])c([H])c(C#N)c1[H]
650341,[H]c1sc(Br)nc1C#Cc1c([H])c([H])c([H])c(F)c1[H],280.93101048000017,0.0,20.0,0.0,15.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-41.01266549791967,5.620439853559271e-06,-36.113634271848,0.0,-4.899031226071668,5.620439854809119e-06,-40.87493739667167,9.5799294404417e-06,-40.93131580347566,1.7729856633340545e-05,-1.2716666666666667,0.1385869161693605,-3.843,1.726771264528108,1.901333333333333,2.349137359400964,5.067666666666667,0.0072341781380707,-9.739333333333333,0.6030707531735665,-4.752666666666666,3.79028723625708,3.0450000000000004,4.422627160410428,1.0026666666666668,4.913416767722166,1.5670000000000002,1.7257094193403475,6.694333333333333,3.906067886421501,0.0356802433333333,0.0001708296556026,0.003951383,9.016358300334052e-06,0.0035649953333333,5.417844620679048e-06,6732.247,1.816897630578208,888.752,0.0,1481.254,0.0,9102.253,1.8168976305781288,43.458000000000006,0.0034641016151368,2.9810000000000003,0.0,4.968,0.0,51.40733333333333,0.0032145502536644,41.439,0.0557494394590663,34.428666666666665,0.0011547005383755,42.79,0.0,118.65833333333336,0.0559851170699293,-0.3987603333333333,2.4841564631359288e-05,-0.2949572,6.296594317566755e-05,0.1038031333333332,7.23354223968119e-05,-0.3468587666666666,3.134969431007036e-05,9928.454514333333,0.1024371748749685,160.55401700000002,0.0013416232705045,-3548.042285743764,2.162036183806389e-06,-3544.2575463648936,0.0,-3.784739378869896,2.162036266295192e-06,0.2487913083381294,0.0942089855740914,-2.565902092415685,1.1697251989258666,1.3101801490122085,1.6115687713643494,3.3183971279364286,0.0114481224181213,0.0323783155169693,0.0001542171203631,0.003041373331952,5.982364400027758e-06,0.0027848756909892,3.7392636789429807e-06,-141.84833359192214,0.0006225129583364,1188.074782553272,0.2360846055810151,-7276.233149011571,0.4733390222728958,2681.973738460257,0.2378775301117542,-0.3002700282005314,4.969296730821192e-05,-0.005967950093886,8.348388031219914e-05,0.2943020781066452,0.0001301091786925,8.008371568191167,2.824628582386665,[H][C][S][C][Branch1][C][Br][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][F][=C][Ring1][#Branch2][H],"InChI=1S/C11H5BrFNS/c12-11-14-10(7-15-11)5-4-8-2-1-3-9(13)6-8/h1-3,6-7H",[H]c1sc(Br)nc1C#Cc1c([H])c([H])c([H])c(F)c1[H]
650423,[H]c1sc(C(=O)C(=O)c2sc([H])c(Br)c2[H])c([H])c1Br,377.8019455680002,0.0,20.0,0.0,16.0,0.0,6.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-46.187271962869,0.0022028361823741,-41.431701153418,0.0,-4.755570809451004,0.0022028361823747,-46.061509074888335,0.0021529468805032,-46.12308035607767,0.0013637180782167,0.9723333333333332,1.1085938540932532,-0.4803333333333334,1.5217362890242627,1.6816666666666666,1.676028738814861,2.346,2.026499691586456,-16.049333333333333,14.281050253161824,-4.978333333333333,2.9186737284823967,7.552,11.46915921068323,-1.8226666666666669,3.506769643608393,1.3083333333333331,2.2304229045930577,8.497666666666666,9.742849138385203,0.0292315666666666,0.0098463983945721,0.0025064656666666,0.0001330821161626,0.0022956179999999,6.208457173082543e-05,8010.204666666666,49.67371552776476,888.752,0.0,1481.254,0.0,10380.211,49.67313824392372,49.03266666666667,0.0646709620566578,2.9810000000000003,0.0,4.968,0.0,56.98166666666666,0.0646709620566578,50.81633333333334,0.6342289281744674,35.093,1.0271066156928428,43.678,0.0,129.588,1.6610415407207657,-0.4125446999999999,0.0018103231672825,-0.3545763,0.0015359699443673,0.0579683666666666,0.0002748017527843,-0.3833988666666666,0.0014833508564508,13761.969012,3.885051023125037,189.78675833333327,0.0283473211491519,-6477.238761485823,0.00189792097833,-6473.602525143421,0.0,-3.636236342401995,0.0018979209778112,0.5734983121637883,0.5739775760540498,-0.0144221939480084,0.6441336143240975,0.7734579264522093,0.6998755310904669,1.0832263705465517,0.9301254172154408,0.0283705437054122,0.010674509692467,0.0025307927290733,0.0001334217112212,0.0023069339976641,5.312264802361748e-05,-225.0380674318692,0.0063783413319161,1882.5069831699536,1.0673425537721326,-12737.769164662306,2.1481983061174748,4603.0725753014,1.0890235551282823,-0.3273817932269338,0.0003321338116468,-0.061534187194094,0.0018369590305707,0.2658476060328397,0.0015051014244736,7.234085546802015,1.5774004127133334,[H][C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][S][C][Branch1][C][H][=C][Branch1][C][Br][C][=Ring1][#Branch1][H][=C][Branch1][C][H][C][=Ring2][Ring1][C][Br],InChI=1S/C10H4Br2O2S2/c11-5-1-7(15-3-5)9(13)10(14)8-2-6(12)4-16-8/h1-4H,[H]c1sc(C(=O)C(=O)c2sc([H])c(Br)c2[H])c([H])c1Br
650428,[H]c1sc(C(=O)C([H])([H])Br)c(Br)c1Br,359.7454720160001,0.0,14.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-33.906627942895334,0.0006304141565431,-30.999308454478,0.0,-2.907319488417336,0.0006304141565451,-33.82173874032733,0.0005910585190688,-33.87600437093667,0.0007804717938519,0.1836666666666666,0.2388667690017457,-3.0050000000000003,2.8445011865000165,-0.3736666666666668,2.29912077397716,4.18,1.0176006092765473,-0.7193333333333332,4.554338737218976,-7.808333333333334,4.799530220066682,2.333666666666667,2.149103146275984,-8.946,1.4814222895582474,-5.398000000000001,3.0161278155940274,-1.6136666666666664,5.8214239094343,0.0217616566666666,0.0019506279185516,0.0074108406666666,0.001179134662339,0.0059692413333333,0.0007786442367027,5741.704666666667,22.02696584492191,888.752,0.0,1481.254,0.0,8111.711,22.027260587735363,33.824666666666666,0.0032145502536649,2.9810000000000003,0.0,4.968,0.0,41.77366666666666,0.003214550253663,36.87266666666667,0.2128528443158153,33.79933333333333,0.1856187849689056,43.54,0.0,114.21133333333334,0.3987133473227667,-0.4229737,0.0002090262423716,-0.3379116666666666,0.0015537673967918,0.0850619999999999,0.0017626360826898,-0.3804426999999999,0.00067240713857,8410.960112333334,2.941790217459033,147.30769533333333,0.0312954695975707,-8425.084237513034,0.0014372333825884,-8422.816197927867,0.0,-2.268039585166965,0.0014372333820635,0.8369330555750141,0.2819974521943585,-1.723491869274283,2.2090844491245227,-0.2900207114778363,0.4248053789449738,2.557260324297095,0.9814048558747648,0.0187184872549858,0.0028598309000694,0.0069060363153853,0.0012471835063459,0.0055640857822249,0.0005025020090968,-253.47721833103435,0.000856394848854,1788.2952751055934,38.26674809988073,-15276.57799662451,76.3467893885809,5316.684195891937,38.07816413372727,-0.3335141520816777,0.0006692380614413,-0.0279714434673431,0.0004191262706975,0.3055427086143345,0.0010879546261294,8.314244861188103,2.3146561068,[H][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Br][=C][Branch1][C][Br][C][=Ring1][N][Br],"InChI=1S/C6H3Br3OS/c7-1-4(10)6-5(9)3(8)2-11-6/h2H,1H2",[H]c1sc(C(=O)C([H])([H])Br)c(Br)c1Br
650455,[H]c1sc(C(=O)C([H])([H])Cl)c(Br)c1Br,315.79598759600015,0.0,14.0,0.0,11.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.371251749887,0.0018074209926765,-31.433494218205,0.0,-2.937757531682003,0.0018074209926753,-34.286329424379,0.0015890283889216,-34.33982536356867,0.0016540209422961,1.1820000000000002,1.8953743693529252,0.0803333333333333,1.1507255682104804,-2.1176666666666666,2.184425858969201,3.324666666666667,1.3971876514388943,-7.355333333333334,3.92905349077018,-4.997333333333333,7.378013711923645,7.589666666666667,4.965165186913054,-9.921333333333331,5.324939467574568,-2.378,3.095049757273702,-0.2343333333333331,7.779060183166946,0.0259071099999999,0.0011531508171526,0.0090276589999999,0.000515045328439,0.0068016086666666,0.0003836954420035,5664.482666666667,3.9659206161158096,888.752,0.0,1481.254,0.0,8034.488666666667,3.965920616115597,33.601333333333336,0.094706564362423,2.9810000000000003,0.0,4.968,0.0,41.55033333333333,0.0947065643624204,36.15433333333333,0.2033478136920428,33.28666666666667,0.066395280956807,43.151,0.0,112.59166666666664,0.1373256470341002,-0.4218059,0.0018176384238896,-0.3333308666666666,0.0003733274746564,0.0884750333333333,0.0021907760093933,-0.3775683999999999,0.0007222706141052,7760.520936666667,4.125920356895651,140.651802,0.0364181516966456,-6311.234523252541,0.0020725015917323,-6308.947675920099,0.0,-2.2868473324430547,0.0020725015919949,2.170341426653266,1.550237719242214,0.6294786387249866,0.7157544927112142,-0.3696808611864989,2.123899059568775,3.190825936730114,0.1391663157854275,0.0239179347350589,0.0005925594808634,0.007861979577265,0.0002355678545767,0.006026973241741,8.072743732767153e-06,-205.6666667561643,0.0038512500485376,1480.1402386630398,12.697042140281033,-11713.216380852757,25.892797633597635,4127.516324789474,13.201480228047451,-0.3372460704960134,0.0035773391542182,-0.0263874969883495,0.0005049049440122,0.3108585735076638,0.0030739909646526,8.458896987146444,2.4075295220466657,[H][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][=C][Branch1][C][Br][C][=Ring1][N][Br],"InChI=1S/C6H3Br2ClOS/c7-3-2-11-6(5(3)8)4(10)1-9/h2H,1H2",[H]c1sc(C(=O)C([H])([H])Cl)c(Br)c1Br
650458,[H]c1sc(C(=O)C([H])([H])Cl)c(C([H])([H])[H])c1[H],173.99061352400005,0.0,17.0,0.0,10.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.395229435677,0.001259814200402,-26.704042902845988,0.0,-3.69118653283101,0.0012598142004028,-30.26424191540633,0.0015450717042703,-30.312547539116,0.0023578419159558,3.886333333333333,0.6428843856661421,0.9063333333333332,3.0566205739890804,0.0446666666666666,0.5225029505498828,4.7363333333333335,0.5277133060036795,-2.699333333333333,3.952832444378757,-1.1063333333333327,8.962212803394781,0.2903333333333334,0.3808652430103505,0.4476666666666666,0.7684180719721091,-1.3530000000000004,2.753530642647726,2.409333333333333,3.5785243234234603,0.05989435,0.0073222967727073,0.0220989566666666,0.0033120044729186,0.016825,0.0023955388659547,4778.593666666667,144.16920521502954,888.752,0.0,1481.254,0.0,7148.599666666666,144.1692052150293,30.98,0.2391923911833305,2.9810000000000003,0.0,4.968,0.0,38.92933333333333,0.2394625927641589,29.626,1.5675576544420955,30.680333333333333,0.1535751716044391,41.361,0.0,101.66766666666666,1.719472399700958,-0.4036129,0.002116394025223,-0.2999791999999999,0.0007363559397465,0.1036337333333333,0.0028527091690765,-0.3517960666666666,0.0006901062116321,5201.281960666667,6.973901965079729,113.75078833333332,0.0680306913556893,-1203.9226421993594,0.0003429764915849,-1201.041403318507,0.0,-2.881238880852455,0.0003429764916404,3.1262252083335205,0.4687718937608589,1.1266254853193065,2.948369895403056,0.0404595696009269,0.4528608974905788,4.113007385673512,0.55567932327259,0.0529562155739402,0.0106396388033713,0.0203983003146817,0.0042732425242218,0.0152486923796559,0.0024600727076244,-73.28855148764758,0.0005334286656452,672.2696972328478,9.668491596925325,-2989.1570691161182,19.29052664918637,1186.262303263891,9.622731678096743,-0.3298909475971093,0.0030798682510073,-0.0074171911072667,0.000294891915042,0.3224737564898425,0.0033746841250952,8.7749623773477,2.820018971226666,[H][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Ring1][#C][H],"InChI=1S/C7H7ClOS/c1-5-2-3-10-7(5)6(9)4-8/h2-3H,4H2,1H3",[H]c1sc(C(=O)C([H])([H])Cl)c(C([H])([H])[H])c1[H]
650459,[H]c1sc(C(=O)C([H])([H])Cl)c([H])c1Br,237.885475528,0.0,14.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.800035987611665,0.0015074378981903,-27.778637610907,0.0,-3.0213983767046693,0.0015074378981897,-30.70660300426,0.0012805551841438,-30.756009869011667,0.0011241938116044,0.2693333333333333,0.9750591435053226,2.5803333333333334,1.5965106743562143,0.5743333333333334,0.5817356215097484,2.852,1.4914972343252937,-7.526333333333333,6.939594320515671,5.242666666666667,4.887339187465233,-0.094,4.48166274947145,-4.289666666666666,6.631876833395907,2.5843333333333334,2.452480037295581,7.620333333333334,2.851171045962225,0.05782875,0.0200968219592228,0.0102027183333333,0.0021388226121449,0.0087023653333333,0.0011462997195429,4697.816333333333,39.05262368053364,888.752,0.0,1481.254,0.0,7067.822333333333,39.05262368053364,29.370666666666665,0.1285081060997036,2.9810000000000003,0.0,4.968,0.0,37.31966666666667,0.1285081060997073,29.498666666666665,0.3056882944002499,32.184333333333335,0.0963967495994202,42.302,0.0,103.98566666666666,0.3635056166462062,-0.415965,0.0024069447106238,-0.3241798666666666,0.0005633456872413,0.0917851,0.0019290882328188,-0.3700724666666666,0.0014577466526572,5800.704744666667,3.1747363057938225,121.355331,0.0269943825452632,-3737.9412443475726,0.0015454022425998,-3735.592997117992,0.0,-2.34824722958092,0.0015454022425383,1.226132445612336,0.990131806733307,1.7701387486559952,1.677744090892382,0.7213990004099151,0.8037514934256955,2.697511815573256,1.1234591322700649,0.0549085131671531,0.0186872787644549,0.0090887868595749,0.0015621571353974,0.0079131237620973,0.0008564786134947,-137.37698402875284,0.001918878553505,914.9780158524858,15.700585487535998,-7002.836476702044,31.49541160292811,2487.3011469735866,15.795917289041112,-0.3321050552592963,0.0041794870443963,-0.0218559723694078,0.0001768780406325,0.3102490828898885,0.0042063372065414,8.442311894149912,2.49760107014,[H][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][=C][Branch1][C][H][C][=Ring1][N][Br],"InChI=1S/C6H4BrClOS/c7-4-1-6(10-3-4)5(9)2-8/h1,3H,2H2",[H]c1sc(C(=O)C([H])([H])Cl)c([H])c1Br
650462,[H]c1sc(C(=O)C([H])([H])Cl)c([H])c1C([H])([H])[H],173.99061352400005,0.0,17.0,0.0,10.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-30.39544790909733,0.0023747333987098,-26.704042902846,0.0,-3.691405006251338,0.002374733398709,-30.264341260763,0.0022123573642394,-30.313209347258667,0.0019713558060736,3.8976666666666673,1.5262438643065313,-0.3376666666666667,2.520947110380012,0.0829999999999999,1.253090978341158,4.559,1.4367612884540006,-0.1219999999999998,10.02722808157868,-0.1533333333333331,6.156549060417965,-2.720333333333333,5.279105069359137,0.5876666666666667,5.155459274723576,0.407,2.406981719913967,2.842333333333333,4.907021228131516,0.0665118266666666,0.0065385653229461,0.0195449833333333,0.0027034380450517,0.0160736766666666,0.002216899185266,4877.839333333333,26.35759394052034,888.752,0.0,1481.254,0.0,7247.845666666667,26.357227952371478,31.087333333333333,0.1002712986518765,2.9810000000000003,0.0,4.968,0.0,39.03633333333333,0.1002712986518754,30.74866666666667,0.3179848004753284,30.742,0.1922602402994429,41.361,0.0,102.85133333333332,0.5086613149565581,-0.4052541999999999,8.302872996738854e-05,-0.3024992,0.0013782658488114,0.102755,0.001392510168724,-0.3538767333333333,0.0006844454567994,5209.195526,6.145935687761926,113.832387,0.0705163976107766,-1203.9220884536005,0.0004206540195489,-1201.0414033185068,0.0,-2.880685135093472,0.0004206540195127,3.122776408474264,1.5596819694274937,-0.369525296740144,2.338789226506502,0.0834120588444973,1.1172001786368522,3.833364581078255,1.3969651514804908,0.0581317478339244,0.0018710724441331,0.0165123731934205,0.0022058395963241,0.013730333109754,0.0021006372875693,-73.28793246607354,0.0018994587884708,665.6993277989253,12.307520058370953,-2975.9947296159394,24.63189641935672,1179.6695088608235,12.326546178724453,-0.3257956518223614,0.0023621762622301,-0.0086551825635705,0.0004793858974256,0.3171404692587908,0.0028408536061525,8.62983616518866,2.796107407,[H][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][=C][Branch1][C][H][C][=Ring1][N][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C7H7ClOS/c1-5-2-7(10-4-5)6(9)3-8/h2,4H,3H2,1H3",[H]c1sc(C(=O)C([H])([H])Cl)c([H])c1C([H])([H])[H]
650463,[H]c1sc(C(=O)C([H])([H])Cl)c([H])c1[H],159.97496346,0.0,14.0,0.0,9.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-27.223772131716668,0.002102672624381,-24.123781003609,0.0,-3.09999112810767,0.002102672624381,-27.121816764215332,0.0019377653451845,-27.166523143358333,0.0018036125194267,3.035333333333334,1.3845437274905166,0.6973333333333334,2.956577807759054,0.0999999999999999,1.5044746591418547,4.173333333333333,1.1667327600326187,3.080666666666667,7.40371152418389,-0.5956666666666668,5.698391468943963,-0.3773333333333334,1.6029841962207032,-0.7886666666666667,3.348993032738846,0.1776666666666667,3.0672512667424776,-2.703333333333333,6.53339761022803,0.0845480733333333,0.0266952028745433,0.0262744666666666,0.0056024476091466,0.02062965,0.0031566545918582,3713.038666666667,29.500527458561315,888.752,0.0,1481.254,0.0,6083.045333333334,29.50072040363286,24.983666666666664,0.1051205657011667,2.9810000000000003,0.0,4.968,0.0,32.93266666666667,0.1051205657011685,22.980666666666668,0.1929671820111728,29.999666666666663,0.099671125875719,41.112,0.0,94.09233333333331,0.2856472183189088,-0.4087189333333333,0.0010211068814445,-0.3059767333333333,0.0012252200836312,0.1027422666666666,0.0007805496097835,-0.3573478,0.0010581139399894,4153.570804666667,4.614882467801153,102.38775566666668,0.0594218310163358,-1164.643320182103,0.0010545147205105,-1162.2383183158868,0.0,-2.4050018662163293,0.0010545147205363,2.532149161140112,1.3513375985201257,0.6104770172468813,2.708777641938706,0.0814073554325117,1.3887799400450271,3.6512196166383855,1.132177277495352,0.0698743479991437,0.0115031631461323,0.0249320786770013,0.0052978283735749,0.0193845009918366,0.0034365143518022,-69.0957687473253,0.0016934871655804,569.9847500340687,10.554249285352086,-2732.7299423624777,21.094708496042628,1067.2038272940956,10.542270028008405,-0.3352536083152805,0.0032279332316779,-0.0115592438896471,0.000504735133495,0.3236943644256334,0.0037308662576925,8.808176828131682,2.7957609151733327,[H][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][=C][Branch1][C][H][C][=Ring1][N][H],"InChI=1S/C6H5ClOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2",[H]c1sc(C(=O)C([H])([H])Cl)c([H])c1[H]
651527,[H]c1sc(C(=O)c2no[n+]([O-])c2C#N)c([H])c1[H],220.989511956,0.0,18.0,0.0,15.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-42.67003059775033,0.0014635218227504,-37.793569468094994,0.0,-4.8764611296553495,0.0014635218227499,-42.55423877456033,0.0014679517087885,-42.608020180239,0.0015151542768222,5.289000000000001,1.0526067641811925,0.2016666666666667,0.7448035535181967,1.3353333333333337,1.075621835652909,5.552333333333333,1.1228643432460277,4.985666666666667,7.180854846975625,0.1103333333333333,3.2786949131221914,0.3463333333333332,3.0418554096691275,3.0956666666666663,7.940708553607375,-2.1939999999999995,8.49312916421268,-5.332,5.307505723030357,0.0373111366666666,0.0041119698763528,0.0124424,0.0014398968014062,0.010576911,0.0017569058115798,6263.859666666667,14.165156488134269,888.752,0.0,1481.254,0.0,8633.866333333333,14.165298102522982,40.376,0.0065574385243027,2.9810000000000003,0.0,4.968,0.0,48.32500000000001,0.0065574385242991,38.945,0.111498878918133,32.18233333333334,0.176378381139333,42.065,0.0,113.19233333333334,0.2714798948970984,-0.4353770666666666,0.0049634218089271,-0.3405713999999999,0.003806370885765,0.0948056999999999,0.0086290432859037,-0.3879742333333333,0.0009729752943077,7140.302664,8.278287677026897,132.8239176666667,0.0741832386886237,-1093.684112109809,0.0039365595201927,-1090.3614911412965,0.0,-3.322620968512183,0.0039365595201292,4.507540628076575,0.9363118674854184,0.3588179895568455,0.6861023560404743,1.354172699343746,1.019337213199297,4.810764349436851,1.044973261002473,0.0361642472463742,0.0034736537327225,0.0119770461137779,0.0011591051109513,0.0101979410334253,0.0015570774704106,-81.96726165164559,0.0021891429659532,1026.025143877842,16.466829651788032,-3532.281104976301,32.77032003589415,1494.5488196589786,16.3101728192259,-0.3527568313485094,0.0026074747475781,-0.0455805878987307,0.0062889875926678,0.3071762434497787,0.0088937495183588,8.35869563100931,2.57979582498,[H][C][S][C][Branch1][P][C][=Branch1][C][=O][C][=N][O][N+1][Branch1][C][O-1][=C][Ring1][=Branch1][C][#N][=C][Branch1][C][H][C][=Ring1][S][H],InChI=1S/C8H3N3O3S/c9-4-5-7(10-14-11(5)13)8(12)6-2-1-3-15-6/h1-3H,[H]c1sc(C(=O)c2no[n+]([O-])c2C#N)c([H])c1[H]
652621,[H]c1sc(C([H])([H])[H])nc1C#Cc1c([H])sc([H])c1[H],205.001991224,0.0,20.0,0.0,13.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.31941716489833,4.302868231379493e-06,-29.586080963285,0.0,-4.733336201613334,4.302868230180154e-06,-34.16991144467167,2.047730648142549e-06,-34.22360594114133,1.4292426717563634e-05,-0.7846666666666667,0.119437570861657,-0.1906666666666666,0.2820466864427471,0.0083333333333333,0.8236530418406365,1.0753333333333333,0.1250053332195603,5.234333333333333,1.8559074150757984,-1.6683333333333337,1.3920996132940109,-2.5576666666666665,2.744490177306768,-0.2353333333333328,7.417075591723016,0.206,0.4228912389728593,-2.676666666666667,1.1010296695972064,0.0830841566666666,0.0010558007436222,0.0065800633333333,1.1626324541028822e-05,0.0061057996666666,5.316379626525176e-06,6180.197666666667,3.781988145582841,888.752,0.0,1481.254,0.0,8550.204,3.782270085544302,40.04233333333334,0.0025166114784239,2.9810000000000003,0.0,4.968,0.0,47.99133333333333,0.0025166114784248,38.619,0.038742741255624,32.547666666666665,0.0101159939369998,41.843,0.0,113.00966666666666,0.0326547597347459,-0.3715630666666666,4.9461129519387314e-05,-0.2672007333333333,0.0001083552183022,0.1043622999999999,6.630022624400134e-05,-0.3193819333333333,7.740738552191586e-05,8524.472733666667,0.1992040466087009,149.5851066666667,0.0014332150338647,-1235.6068399053786,7.013396249625864e-06,-1231.964718037793,0.0,-3.642121867585274,7.013396189130909e-06,-0.8288658153704113,0.0999374812191681,-0.4497262096586067,0.0159061759734107,-0.0325071140903033,0.999712574697046,1.2428551287712502,0.1677075011425424,0.0782390274656722,0.005112340687494,0.0065343245471052,1.7619835456979865e-05,0.0060405010027247,4.4930695165894025e-05,-81.38445104543165,0.0001505005586122,816.8476398632574,0.0288270639210056,-3314.477567316837,0.0569368664752148,1343.4156849857457,0.0282514347586329,-0.2827839380089934,8.291366886311256e-05,0.0144330841203593,4.950724389481868e-05,0.2972170221293528,7.027735246155178e-05,8.087691275970672,2.839844290219999,[H][C][S][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][C][=Ring1][=Branch2][C][#C][C][=C][Branch1][C][H][S][C][Branch1][C][H][=C][Ring1][#Branch1][H],"InChI=1S/C10H7NS2/c1-8-11-10(7-13-8)3-2-9-4-5-12-6-9/h4-7H,1H3",[H]c1sc(C([H])([H])[H])nc1C#Cc1c([H])sc([H])c1[H]
652622,[H]c1sc(C([H])([H])[H])nc1C#Cc1sc([H])c([H])c1[H],205.001991224,0.0,20.0,0.0,13.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-34.32055449899233,6.4829631611206345e-06,-29.586080963285,0.0,-4.734473535707333,6.4829631585104695e-06,-34.171057139413,1.5172406560309166e-05,-34.22469578269,0.0001260338108174,-0.0279999999999999,0.0916024017152389,0.1066666666666666,0.6902494718095287,0.7576666666666667,0.2899384992258416,0.9833333333333334,0.0080829037686547,12.745333333333337,0.8228300756130243,2.636,2.7707233712516306,-6.278333333333332,0.6676154082503891,-1.8976666666666664,0.869574800309515,-0.34,0.3982448995279161,-6.466999999999999,0.1592576528773422,0.0739637866666666,7.602758994820583e-05,0.0072143643333333,5.766414859627871e-06,0.0065821946666666,3.6214501699757946e-06,6175.953333333334,21.50812089266126,888.752,0.0,1481.254,0.0,8545.959666666668,21.508537661434755,40.00833333333333,0.0151437555887996,2.9810000000000003,0.0,4.968,0.0,47.95733333333334,0.0151437555888019,38.552,0.2966260271790052,32.497,0.0,41.843,0.0,112.892,0.2966260271790008,-0.3695943,4.420395909874115e-05,-0.2726950333333333,2.160378053335932e-05,0.0968992333333333,6.570314553605936e-05,-0.3211447,1.1511298797279156e-05,8532.604449999999,0.0683474670486833,149.67960733333334,0.0005996751898592,-1235.6072266028516,2.0782932770059063e-05,-1231.964718037793,0.0,-3.6425085650582023,2.078293267013723e-05,0.3605188968376436,0.1120077518211354,0.2091891028198442,0.8191820923173134,0.932573430499416,0.356157628004843,1.2584347391630326,0.0103461206505203,0.0723185835072309,0.0001315917024106,0.0072196922967628,9.10339626537686e-06,0.0065833026511499,4.958859942599329e-06,-81.38286522452808,0.0002843120084367,825.4090525492203,0.0750045786696046,-3331.582871606092,0.1507984737918509,1351.9574960145237,0.0759865329252457,-0.2787294057323897,7.305698253228127e-05,0.0050450174802148,5.101651075337519e-05,0.2837744232126046,0.000122315432838,7.721899339807469,2.6367637979266667,[H][C][S][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][C][=Ring1][=Branch2][C][#C][C][S][C][Branch1][C][H][=C][Branch1][C][H][C][=Ring1][#Branch1][H],"InChI=1S/C10H7NS2/c1-8-11-9(7-13-8)4-5-10-3-2-6-12-10/h2-3,6-7H,1H3",[H]c1sc(C([H])([H])[H])nc1C#Cc1sc([H])c([H])c1[H]
652727,[H]c1sc(C([H])([H])c2nc([H])n([H])c2[H])c(Br)c1Br,319.8618433920002,0.0,19.0,0.0,13.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-37.442046974834334,0.000509270629942,-33.162051489963986,0.0,-4.279995484870341,0.000509270629942,-37.305565035036,0.000488134614132,-37.36093096895133,0.000473398463827,-5.2236666666666665,3.0514557727965403,1.6696666666666669,4.891574933836068,-0.9006666666666666,1.1558310141769572,7.151666666666666,2.0463812776052595,0.6756666666666664,7.114070728727213,5.249333333333333,2.259540292478391,0.8103333333333333,0.8355060342890012,-6.007666666666668,14.254347629173822,-1.956,5.512067397991429,-1.4860000000000004,7.015725835578241,0.02544631,0.0024628524441387,0.0077274426666666,0.0011548245719001,0.0062572706666666,0.0009189855404827,6205.592333333334,63.93439469748105,888.752,0.0,1481.254,0.0,8575.598333333333,63.93439469748134,38.901,0.0496890329952221,2.9810000000000003,0.0,4.968,0.0,46.85,0.0496890329952221,39.78666666666667,1.5802329996976183,33.556666666666665,0.1843945046180412,43.184,0.0,116.52733333333332,1.6901219877077915,-0.3895781333333333,0.0022044062473449,-0.2690758,0.0089834195810949,0.1205022999999999,0.0091150015929784,-0.3293269666666666,0.0046915050190033,9795.729068333334,3.490622690140076,158.89554566666666,0.0162543294335287,-5963.376765572971,0.003441903945059,-5960.130857485373,0.0,-3.245908087596641,0.0034419039456978,-4.039258061829764,2.327415737358899,0.9233622222340466,3.696558216889705,-0.092328269628917,1.2135817174944397,5.39661214288282,1.6230050242219145,0.0248389025793135,0.0034812670838497,0.0052999124574876,0.0011892786095725,0.0045302811550053,0.0009108959013033,-196.79153871072444,0.0088701877790556,1572.1154230423997,28.763512702484142,-11411.76682675805,57.2629914092007,4073.0781992548086,28.49627686264624,-0.3028507708119041,0.0049172673896049,0.0459298873617444,0.0089469709604744,0.3487806581736487,0.0072538544206444,9.490810001826423,3.27903628622,[H][C][S][C][Branch2][Ring1][=Branch1][C][Branch1][C][H][Branch1][C][H][C][N][=C][Branch1][C][H][N][Branch1][C][H][C][=Ring1][#Branch1][H][=C][Branch1][C][Br][C][=Ring1][P][Br],"InChI=1S/C8H6Br2N2S/c9-6-3-13-7(8(6)10)1-5-2-11-4-12-5/h2-4H,1H2,(H,11,12)",[H]c1sc(C([H])([H])c2nc([H])n([H])c2[H])c(Br)c1Br
652991,[H]c1sc(Cl)nc1C#Cc1c([H])c(F)c([H])c(C#N)c1[H],261.97677502800013,0.0,21.0,0.0,17.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-46.002338930162,1.4399709103833092e-05,-40.55345780428299,0.0,-5.448881125879008,1.43997091046019e-05,-45.86398710375767,1.8650112748600877e-05,-45.92353383027034,1.294326705961345e-05,2.9473333333333334,0.0092915732431775,-0.2126666666666666,0.1301281419729542,0.182,0.2612297839068125,2.9713333333333334,0.0135769412362775,-4.791333333333333,1.1402466107528375,9.826333333333332,3.304714258953916,2.500333333333333,7.562451344196095,6.663333333333333,10.275060356675931,-3.4393333333333334,8.947000465705438,2.291,6.426784810463161,0.02935176,1.3996699610980858e-05,0.0040597596666666,8.083206872235477e-07,0.003568253,2.2419090079660638e-06,7779.156666666666,2.47543639250371,888.752,0.0,1481.254,0.0,10149.162666666669,2.4754363925042644,49.33266666666668,0.0028867513459501,2.9810000000000003,0.0,4.968,0.0,57.281666666666666,0.0028867513459455,48.154,0.0465725240887772,34.595,0.0,42.578,0.0,125.32666666666668,0.0460904907039776,-0.4053010666666667,3.1427588729238024e-05,-0.3026758,5.640186167148323e-05,0.1026252999999999,8.47971697641262e-05,-0.3539884333333332,1.6883226389971498e-05,10921.310652666669,0.0708541214134334,166.848571,0.0007917695371762,-1526.3257003343704,3.844525249022272e-05,-1522.2070477640216,0.0,-4.11865257034856,3.844525260682758e-05,3.18933359018326,0.0062373221589581,-0.4549183336106581,0.0943440396989891,0.0459385687021041,0.0796084511323243,3.22347503107536,0.02133029038244,0.0292463781382853,6.04319018474497e-05,0.0038178306955548,2.224747548351726e-06,0.0033786938645228,3.775905086628981e-06,-102.35330470920889,0.0001104266626511,1149.3892134218056,0.0523771596900405,-4374.464977964653,0.1065507630338384,1801.1135797259797,0.0543126131475881,-0.3136951796817239,7.655336203128535e-05,-0.0246488835075624,8.507778402934772e-05,0.2890462961741615,0.0001604785554858,7.865354383713578,2.7925780884199995,[H][C][S][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][O][H],"InChI=1S/C12H4ClFN2S/c13-12-16-11(7-17-12)2-1-8-3-9(6-15)5-10(14)4-8/h3-5,7H",[H]c1sc(Cl)nc1C#Cc1c([H])c(F)c([H])c(C#N)c1[H]
652992,[H]c1sc(Cl)nc1C#Cc1c([H])c([H])c([H])c(C#N)c1[H],243.98619684,0.0,21.0,0.0,16.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-41.774674596536,2.050834858481837e-05,-36.327600603981,0.0,-5.447073992555005,2.050834858481837e-05,-41.629022744554334,2.239467496161352e-05,-41.68670142682134,2.7585327576454946e-05,2.2143333333333337,0.0627800392906321,0.1796666666666666,3.775000971302304,3.609,0.961879410321273,5.299666666666667,0.0075718777943997,-9.248333333333331,0.2321213762955353,-0.3116666666666668,11.123625862700226,4.209333333333333,2.8502809218274145,-10.723666666666666,3.0659069348780523,-1.0496666666666667,3.4597509062551506,5.039,2.6293023789591032,0.0355432233333333,2.3811237543085184e-05,0.0046256343333333,3.122003256457888e-06,0.0040971936666666,1.930959951250599e-06,7228.246333333333,1.6783641837615086,888.752,0.0,1481.254,0.0,9598.252333333334,1.6783641837615086,46.271,0.003999999999996,2.9810000000000003,0.0,4.968,0.0,54.22,0.003999999999996,44.891,0.0808888125762745,34.138000000000005,0.0,42.36600000000001,0.0,121.395,0.0800749648766709,-0.3977032666666666,6.946742641941298e-05,-0.2929969666666666,9.756830086324836e-05,0.1047062999999999,0.0001646353242776,-0.3453501333333332,1.993422517510021e-05,10704.897411666669,0.0580537819644563,166.35980533333336,0.0007328535551714,-1427.1947427594416,1.8817614003476155e-05,-1423.0950691926846,0.0,-4.099673566757399,1.8817613896109053e-05,3.0859843765144537,0.0739189723623556,0.2237758209809381,4.271529200934848,3.928399442448309,1.1031969890628066,6.163164456024387,0.0110096299053445,0.0330034362392558,0.0003055997384128,0.0041414238730397,3.4530869475406304e-06,0.0036833288166235,3.694718594069168e-06,-95.13737520302224,6.0889527862679686e-05,1038.273509659469,0.0151306389387183,-4014.578769049248,0.0306001536788708,1644.2578830425398,0.0154571051447382,-0.3080981487075218,0.0001636348715187,-0.0164256402708512,0.0001483978205604,0.2916725084366705,0.0003108410100267,7.936817296073617,2.84920501182,[H][C][S][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][O][H],"InChI=1S/C12H5ClN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H",[H]c1sc(Cl)nc1C#Cc1c([H])c([H])c([H])c(C#N)c1[H]
652997,[H]c1sc(F)nc1C#Cc1c([H])c(F)c([H])c(C#N)c1[H],246.006325568,0.0,21.0,0.0,17.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-46.17996786165967,5.464339117428499e-05,-40.69027263355999,0.0,-5.4896952280996745,5.4643391173600366e-05,-46.040372352956005,4.573627529175236e-05,-46.098705136543,5.82801191130339e-05,2.318,0.1445648643343188,-0.6263333333333333,2.399779225956699,0.5083333333333334,1.619501569413668,3.251333333333333,1.2586200114940698,-8.448,2.5734795511136275,9.894666666666668,12.826908331056762,0.0853333333333332,5.842199614300537,-6.9863333333333335,10.677388694495171,6.849999999999999,6.660062387095183,8.363,7.214025159368381,0.03181829,0.0005548476393569,0.0047088633333333,2.4431589271542075e-05,0.004106141,6.563843081609959e-06,7522.224999999999,0.7561454886462129,888.752,0.0,1481.254,0.0,9892.231,0.7561454886460208,48.36166666666667,0.0055075705472889,2.9810000000000003,0.0,4.968,0.0,56.31066666666667,0.0055075705472836,46.159,0.0375898922584264,34.22833333333333,0.0109696551146029,42.385,0.0,122.772,0.0276224546338663,-0.4109248333333333,0.0001370513893886,-0.3051870333333333,0.0001787586175078,0.1057377999999999,0.0003127878034706,-0.3580559333333333,3.0192769553866145e-05,9495.250569,0.1777698041831799,155.02119666666667,0.0010984117321564,-1166.00768031556,0.0001512358611607,-1161.8328695410248,0.0,-4.174810774534838,0.0001512358612069,3.007611307071288,0.1016154043478468,-1.2649052515476644,2.242453084099264,0.8698204333891525,1.5152680560849323,3.8464101604638334,1.4986994718872733,0.031242818983876,0.0007668031001416,0.0045709579092691,2.448473092237549e-05,0.0040035818155352,5.5916808281203385e-06,-89.0957642867193,0.0005010366864391,1063.6964900508528,0.041867267353378,-3707.0698569373712,0.0884840389567906,1566.4714311607515,0.0468312069806064,-0.3157450460382728,0.0003120163226507,-0.0252533993015685,0.0002562182891549,0.2904916467367042,0.0005680408097445,7.904684396011154,2.8772735709199995,[H][C][S][C][Branch1][C][F][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][O][H],"InChI=1S/C12H4F2N2S/c13-10-4-8(3-9(5-10)6-15)1-2-11-7-17-12(14)16-11/h3-5,7H",[H]c1sc(F)nc1C#Cc1c([H])c(F)c([H])c(C#N)c1[H]
652998,[H]c1sc(F)nc1C#Cc1c([H])c([H])c([H])c(C#N)c1[H],228.01574738,0.0,21.0,0.0,16.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-41.952549312628,0.000193915933038,-36.464415433258,0.0,-5.488133879370001,0.000193915933043,-41.805669968179,0.0001948890326236,-41.862061297854005,0.0001821128827463,1.3036666666666668,0.2997154205798115,-1.6806666666666663,0.9337158739859432,3.757333333333334,2.9819608202210395,4.510333333333333,2.7040303869101274,-10.396666666666668,3.784821307979193,11.283333333333331,10.48797141173322,7.836333333333333,2.213469975701801,-11.062666666666669,8.320458060307336,4.373,1.2917027521841082,2.5603333333333333,5.823378772957614,0.04506159,0.0026117836669027,0.0052082796666666,7.063009840240441e-05,0.0046719546666666,3.117553810816008e-05,6969.875999999999,1.2329407933877947,888.752,0.0,1481.254,0.0,9339.882,1.2329407933870655,45.304,0.0043588989435415,2.9810000000000003,0.0,4.968,0.0,53.25300000000001,0.0043588989435382,42.87166666666667,0.036855573979159,33.655,0.0363868107973197,42.159,0.0,118.68533333333332,0.0439810565281658,-0.4024327666666666,5.05523820738031e-05,-0.2953761,0.0001013490996507,0.1070566666666666,0.0001517940161315,-0.3489044666666667,2.5531614389470787e-05,9291.659691,0.6227749123229772,154.528089,0.0062306124899572,-1066.8769140440415,0.000185727593298,-1062.7208909696876,0.0,-4.1560230743538495,0.0001857275933265,2.4698140856926027,0.2775309986471196,-1.7530953122049229,0.8857950587932952,3.72440987819266,2.853351881739362,5.066478364258252,2.250844147799236,0.0428022228684206,0.0034837866772099,0.0048843806384814,6.189069596731106e-05,0.0043860212125033,1.6383741053721397e-05,-81.87920846950927,3.317604892693789e-05,955.1799411643384,0.2642384738796685,-3352.359633837185,0.5397907348867331,1412.1917471291054,0.2757701495281204,-0.3098356475942577,0.0001284380924362,-0.0169224132088549,0.0001333275016679,0.2929132343854028,0.0002592876897063,7.97057918615495,2.9131617793333326,[H][C][S][C][Branch1][C][F][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][O][H],"InChI=1S/C12H5FN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H",[H]c1sc(F)nc1C#Cc1c([H])c([H])c([H])c(C#N)c1[H]
653001,[H]c1sc(F)nc1C#Cc1c([H])c([H])c([H])c([H])c1[H],203.020498412,0.0,20.0,0.0,14.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-37.433971273042,1.6344603225713238e-05,-32.45877766454999,0.0,-4.975193608492009,1.6344603226756257e-05,-37.28748310096233,2.4818293406942106e-05,-37.339458642518,2.472658640105273e-05,-2.1096666666666666,0.0765005446603703,1.314,0.3926614317704247,-0.8113333333333334,2.3486669268615623,3.2596666666666665,0.0090737717258773,-1.7243333333333333,0.5671554754503683,5.604,1.7995102111407983,0.8380000000000001,0.3597721501172652,-4.080333333333333,10.87808854226391,0.1723333333333333,0.7239180432433863,0.8863333333333333,0.4367165365924828,0.0778695066666666,0.000121329684881,0.0068362756666666,4.164515137786908e-06,0.0062874249999999,1.8008184250499345e-06,5776.103333333333,5.044347364460277,888.752,0.0,1481.254,0.0,8146.109666666667,5.044068232422781,39.04,0.0050000000000025,2.9810000000000003,0.0,4.968,0.0,46.989,0.0049999999999998,35.034,0.0849234949822477,32.545,0.0009999999999976,41.813,0.0,109.392,0.0849646985518115,-0.3880379,7.319043653376197e-05,-0.2829936999999999,5.094025912778685e-05,0.1050441999999999,0.0001236507581861,-0.3355158,1.2406046912716202e-05,7744.303714666666,0.0185495210810719,141.71304899999998,0.0003412858039643,-974.7433431991536,2.925336988512747e-05,-970.90286756279,0.0,-3.8404756363636343,2.9253369911663887e-05,-1.0152617872635252,0.071735793160421,1.1845156026899508,0.36402525967193,-0.7945582709130162,2.232473551720449,2.5454693075744728,0.0145743775170857,0.0771970088069742,0.0005399891951723,0.0058842382398448,3.6617520817092537e-06,0.0054706032264985,6.41330761042495e-06,-73.56242432131067,0.0003270083471763,811.6366104973473,0.0133994167341956,-2942.958619458112,0.0284553008921282,1230.1497340286824,0.0151082153143405,-0.2944868418040353,0.0001344394864675,0.0012106110221963,0.0001093499440491,0.2956974528262318,0.0002436773965194,8.046341667835724,2.85839974388,[H][C][S][C][Branch1][C][F][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][H],"InChI=1S/C11H6FNS/c12-11-13-10(8-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H",[H]c1sc(F)nc1C#Cc1c([H])c([H])c([H])c([H])c1[H]
653002,[H]c1sc(I)nc1C#Cc1c([H])c(F)c([H])c(C#N)c1[H],353.9123953480001,0.0,21.0,0.0,17.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-45.257047337433,6.567215309830636e-05,-39.850562932712,0.0,-5.406484404721006,6.567215310025492e-05,-45.11902764213367,7.648665920825065e-05,-45.18058634266533,5.530759734032507e-05,1.745,0.6895092457683218,-0.4416666666666667,2.862013685035998,-0.0219999999999999,2.090851740320198,3.2146666666666666,1.5492980130799026,-17.680000000000003,8.132141661333748,4.257666666666667,14.779620101116716,8.395666666666665,11.085402578766969,-10.971333333333334,15.240461486888556,6.035666666666667,5.608726177425079,9.284333333333334,8.502291122593563,0.0236217233333333,0.0017693066988041,0.0026342853333333,5.421175025152127e-05,0.002369118,2.487768894009253e-05,8018.538666666666,5.800373292585353,888.752,0.0,1481.254,0.0,10388.545,5.799935603090991,49.831,0.0060827625302957,2.9810000000000003,0.0,4.968,0.0,57.78,0.0060827625302963,50.444,0.2156409052104913,35.64933333333334,0.0456216322957974,43.468,0.0,129.561,0.2568988127648873,-0.409591,3.1732002773190044e-05,-0.306343,5.444896693237688e-05,0.1032479999999999,2.6459591833551827e-05,-0.357967,4.251764339656615e-05,12952.617698333332,0.3093033408192145,184.97214633333337,0.0022465894892774,-1364.0530467571728,0.0002076855130323,-1359.9748271242156,0.0,-4.078219632957598,0.0002076855129069,3.690073034611474,0.3550268497250667,-0.716881412343978,1.8122750367351568,0.7321971141448547,0.965465698384753,4.104453657147395,1.035714735431704,0.0229952296492897,0.001739277306853,0.0019376038499935,4.4317843545778926e-05,0.0017864460671986,2.6437843686461383e-05,-97.1591339585326,0.0005312588589616,1221.4930880652066,0.4638241595506526,-4401.5561951258505,0.9442857681059532,1913.1799590030596,0.4811963637766766,-0.3118099462754016,3.656330822178819e-05,-0.0241811668086422,1.6196734088787356e-05,0.2876287794667593,4.2870828061698096e-05,7.826781769581775,2.8095226272,[H][C][S][C][Branch1][C][I][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][O][H],"InChI=1S/C12H4FIN2S/c13-10-4-8(3-9(5-10)6-15)1-2-11-7-17-12(14)16-11/h3-5,7H",[H]c1sc(I)nc1C#Cc1c([H])c(F)c([H])c(C#N)c1[H]
653003,[H]c1sc(I)nc1C#Cc1c([H])c([H])c([H])c(C#N)c1[H],335.9218171600002,0.0,21.0,0.0,16.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-41.02958765567967,0.0002320968293445,-35.62470573240999,0.0,-5.4048819232696745,0.0002320968293473,-40.884272489928335,0.0002261734154248,-40.94394582258,0.0002083576998484,1.0206666666666668,1.160765408397982,3.36,2.785290110562991,1.0836666666666668,3.820033551336079,4.613666666666666,3.4690151820557564,-17.84866666666667,10.96550146292149,-7.502333333333333,15.318522948813746,10.116333333333332,10.151287816495666,-10.141666666666666,6.597050123603226,-2.635666666666667,7.275125932472464,7.732333333333333,4.27532762877108,0.0284826533333333,0.0056980348565302,0.0029993769999999,0.0001331503220311,0.0027101513333333,6.546818488656072e-05,7465.420666666666,2.56882859166088,888.752,0.0,1481.254,0.0,9835.426666666666,2.5688285916604423,46.778333333333336,0.0020816659994666,2.9810000000000003,0.0,4.968,0.0,54.72733333333334,0.0020816659994666,47.06866666666667,0.0958244923458147,35.21233333333333,0.1206662062606326,43.31199999999999,0.0,125.593,0.0768635154022965,-0.4022083,4.84641104323633e-05,-0.2973255666666667,0.0001258292626273,0.1048827333333332,0.0001606631673201,-0.3497669333333332,5.135877075376362e-05,12719.339244333334,0.7025020032182098,184.48250700000003,0.0054338225035491,-1264.9221982059162,0.0001861421609377,-1260.8628485528782,0.0,-4.0593496530380735,0.0001861421609581,3.144993603488828,0.804601587767421,2.6012277025107857,1.575956563240031,1.5214313704358555,2.864062999421584,4.984865541720495,1.587053426078234,0.0268325845319626,0.0070467499882263,0.0020191455958465,5.77534433144095e-05,0.0018741090943154,2.0460604038714e-05,-89.94278090263997,0.0001800204631171,1106.9016471907114,0.7835143781246746,-4034.705318085792,1.5892530320699172,1752.8347987493455,0.8057484884974225,-0.3067904245742834,0.0001594917119001,-0.0158451467032058,0.0001823658094537,0.2909452778710776,0.0003396613284098,7.917028334261041,2.854006009826665,[H][C][S][C][Branch1][C][I][=N][C][=Ring1][=Branch1][C][#C][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][Ring1][C][#N][=C][Ring1][O][H],"InChI=1S/C12H5IN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H",[H]c1sc(I)nc1C#Cc1c([H])c([H])c([H])c(C#N)c1[H]
654367,[H]c1sc(N([H])[H])c(C(=O)N([H])[H])c1[H],142.020083812,0.0,15.0,0.0,9.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-26.90945264803933,0.0051533003715927,-23.453090583777,0.0,-3.456362064262335,0.0051533003715913,-26.79319055308533,0.0057071054371798,-26.836755366667003,0.0059665391702816,-0.3593333333333333,1.1021548590526349,1.3310000000000002,2.932939140180035,-1.0479999999999998,2.573184214159569,3.5883333333333334,1.2733578967962358,0.6416666666666669,7.952317670549468,-2.627,4.993154614069145,-0.1576666666666669,8.950855620181422,2.7433333333333336,7.664920699741997,-3.603,5.251098551731818,-0.4843333333333331,3.9842275704750265,0.0876381,0.0011429534597261,0.0383863566666666,0.0003167085888215,0.0271152033333333,9.214573312602828e-05,3817.342666666667,99.8905102266142,888.752,0.0,1481.254,0.0,6187.348999999999,99.89022042722674,27.83566666666667,0.4774697198077929,2.9810000000000003,0.0,4.968,0.0,35.784666666666666,0.4774697198077929,21.680333333333333,0.5635080596879983,29.260666666666665,0.0178978583448792,40.748000000000005,0.0,91.68966666666664,0.5458958997220333,-0.3674712333333333,0.0071896140510693,-0.2464353333333332,0.0053996281393567,0.1210359333333332,0.0017900582569663,-0.3069532666666666,0.0062945603757,3652.726904333333,4.304572624784103,96.23192666666668,0.0556481316877173,-776.5474382469988,0.0044366258682169,-773.998895322124,0.0,-2.548542924874937,0.0044366258682333,-0.0218827417470495,1.0686135562383867,1.4783807384220242,2.65295654259243,-1.0368792775153572,2.33993991314854,3.352490834204448,1.2994039417615135,0.0856679531410205,8.458333300631901e-05,0.0369912920441832,1.3963830320632634e-05,0.0262572652476123,0.0003478888842647,-54.59395891440582,0.0085479295567843,511.1427111577393,1.0799614492643792,-2078.299780691161,2.3018157724520645,845.2103515448007,1.225740052196488,-0.2807307158979844,0.0085362013022705,0.0551730931066602,0.0067448244074001,0.3359038090046447,0.0017923166322845,9.14041290834899,3.293557196306665,[H][C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][H][H][C][=Ring1][=N][H],"InChI=1S/C5H6N2OS/c6-4(8)3-1-2-9-5(3)7/h1-2H,7H2,(H2,6,8)",[H]c1sc(N([H])[H])c(C(=O)N([H])[H])c1[H]
654413,[H]c1sc(N([H])[H])nc1-c1c(F)c([H])c([H])c([H])c1F,212.021975632,0.0,20.0,0.0,14.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-40.883894378889664,0.0001220277095546,-36.097349047337,0.0,-4.786545331552669,0.0001220277095552,-40.739225293272334,8.889432303069683e-05,-40.79061986425267,3.2007715719854294e-05,0.1853333333333332,0.1506131911000272,-0.1526666666666666,0.7565264921556503,-0.2533333333333333,1.301360954283374,1.284,0.0470319040652193,18.18,1.5622198948931625,-4.073,3.4356843568640003,-10.232333333333331,2.379418486381353,0.347333333333333,8.025078961189935,-1.548,3.667296142936919,-7.947666666666667,3.103260435950121,0.0405855666666666,1.277995435568308e-05,0.0142075466666666,1.2617386152976783e-05,0.0108492366666666,1.1591416364419226e-05,5880.068333333334,21.91329752304164,888.752,0.0,1481.254,0.0,8250.074666666666,21.913525511275527,41.02633333333333,0.0850078427754357,2.9810000000000003,0.0,4.968,0.0,48.97533333333333,0.085007842775437,34.303666666666665,0.1231354268004654,31.92333333333333,0.0005773502691903,41.942,0.0,108.169,0.1233815221173753,-0.3711681333333333,0.0003451373253262,-0.2658464666666666,8.257265487643357e-05,0.1053217,0.0002849323252984,-0.3185073,0.0002066352099716,7004.071838666667,0.1589711789797458,132.8733083333333,0.0027773426748197,-1053.1208428873583,6.126438006863977e-05,-1049.443556527798,0.0,-3.677286359560488,6.126438025615992e-05,0.8434131410683183,0.1256131106313418,-0.0906597480408074,0.7186224075219636,0.0144040083691651,0.6185351772911216,1.1528997855039271,0.0259672568280728,0.0398907034924074,0.0002405949604259,0.0138557225590255,1.231076559075039e-05,0.0106078533017808,1.7664076765711113e-05,-78.40019304227089,0.0003926392483093,959.6446232105365,0.0041978906226346,-3351.856706153388,0.0152262804581849,1417.5019837800585,0.0133474119750948,-0.2787019833783331,0.0003909310209556,0.0282672303167919,0.0001016753849798,0.3069692136951251,0.0004694410034963,8.353062061543529,2.86595090738,[H][C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=Ring1][Branch2][C][=C][Branch1][C][F][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][F],"InChI=1S/C9H6F2N2S/c10-5-2-1-3-6(11)8(5)7-4-14-9(12)13-7/h1-4H,(H2,12,13)",[H]c1sc(N([H])[H])nc1-c1c(F)c([H])c([H])c([H])c1F
654471,[H]c1sc(N([H])[H])nc1C([H])([H])[H],114.025169192,0.0,13.0,0.0,7.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-20.713302618826667,4.3984071235535916e-07,-17.892187262035996,0.0,-2.8211153567906706,4.398407124399792e-07,-20.608362174606,8.348182591365378e-06,-20.648076465234336,7.471169146836631e-05,0.9973333333333332,0.0125830573921179,-0.414,0.1448758088847133,-0.8673333333333334,0.0635164020811423,1.3906666666666665,0.0025166114784237,9.819666666666668,0.0875233302230519,-3.1626666666666665,0.6910060298820359,-5.7123333333333335,0.082591363551726,-3.061,0.4866734017798795,-0.1203333333333332,0.3117247717672327,-4.107333333333333,0.07478190511971,0.1366080666666666,1.5314154672488775e-05,0.0661736366666666,5.684121157516478e-06,0.0449815633333333,2.0553912847246998e-06,2821.694,12.988938640242848,888.752,0.0,1481.254,0.0,5191.7,12.988938640243433,20.986,0.0173205080756896,2.9810000000000003,0.0,4.968,0.0,28.93533333333333,0.0178978583448774,15.714999999999998,0.1704934016318524,27.776,0.0,40.095,0.0,83.586,0.1704934016318377,-0.3636328,2.4054313542456637e-05,-0.2305423333333333,5.519867148158342e-05,0.1330904666666666,3.2286891044783546e-05,-0.2970876,3.9368388333765785e-05,2592.6498556666666,0.0301660424041126,80.850646,0.0003736214661953,-663.324645890127,2.301363271142199e-05,-661.2241163666573,0.0,-2.100529523469769,2.301363270749668e-05,1.3433962469957228,0.0161451995253727,0.3254054921761248,0.1125085088996491,-0.6016041932102091,0.0616223097012865,1.5111827026379892,0.0010602217228685,0.126650330157086,2.398897798172922e-05,0.0578396363961133,3.1231355232346044e-06,0.0400382642473987,1.5479231908723951e-06,-44.76479963738404,0.0001675219917087,355.4633920426916,0.0078741734283277,-1613.4347772946192,0.015173433502968,639.4160853740296,0.0071956666089267,-0.279045830659946,1.683938001453328e-05,0.0760016726086519,6.521219930127291e-05,0.3550475032685979,5.356666882711095e-05,9.661339630443129,3.621577924653333,[H][C][S][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][C][=Ring1][Branch2][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C4H6N2S/c1-3-2-7-4(5)6-3/h2H,1H3,(H2,5,6)",[H]c1sc(N([H])[H])nc1C([H])([H])[H]
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656363,[H]c1sc([H])c(C(=O)C([H])([H])Cl)c1Cl,193.935991108,0.0,14.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-31.26969863768833,0.0010359769304764,-28.212823374634,0.0,-3.056875263054335,0.0010359769304773,-31.175955439772,0.0009400854828803,-31.223560081794336,0.0008015513354209,2.2916666666666665,1.45574906262492,-0.266,2.4618218863272787,-0.1896666666666666,0.2781624225759714,3.1373333333333338,1.234575365594719,1.687,5.961866821726228,0.8186666666666665,5.137125395912906,-0.6983333333333334,1.4265725825675095,-0.3659999999999999,0.4304602188356085,-0.0973333333333335,5.084011244414525,-0.9886666666666668,5.579826998512887,0.0403415766666666,0.006744255986314,0.0212961733333333,0.0035244037129326,0.01541045,0.0026383174180336,4449.106333333333,19.3492896079762,888.752,0.0,1481.254,0.0,6819.1123333333335,19.34928960797669,28.88566666666667,0.0350761077278158,2.9810000000000003,0.0,4.968,0.0,36.83466666666667,0.0350761077278174,27.29433333333333,0.2342569813972112,31.207,0.2068066730064589,41.691,0.0,100.19233333333334,0.3663677569510375,-0.4104505999999999,0.0031360471026436,-0.3049715666666666,0.0017238110840035,0.1054790666666666,0.0048371427685497,-0.3577111,0.0007441544261777,5269.404327666666,3.274631447833529,114.74188633333334,0.0327086624968603,-1624.0879932196674,0.0014055924844171,-1621.7244751102207,0.0,-2.3635181094468103,0.0014055924843385,2.208744928778889,1.4340894018173054,0.0546310800488374,2.341106522145384,-0.2580790959614438,0.404779564198554,3.0133837253787275,1.2258595939552512,0.0395807834522924,0.0075559075448962,0.0210548214548301,0.0032967180539978,0.0153363772658483,0.0025206699852106,-89.57440062974791,0.0017693479734493,760.3262324032872,14.798341962345676,-3747.221472302468,29.676031250255285,1452.3889008388935,14.880141842601525,-0.3347611152729553,0.0064375497065437,-0.0021279030452498,0.0024240192435631,0.3326332122277055,0.0071589609405769,9.051415391212986,2.8702330746933336,[H][C][S][C][Branch1][C][H][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][H][Branch1][C][H][Cl][C][=Ring1][N][Cl],"InChI=1S/C6H4Cl2OS/c7-1-6(9)4-2-10-3-5(4)8/h2-3H,1H2",[H]c1sc([H])c(C(=O)C([H])([H])Cl)c1Cl
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658500,[H]c1sc2nc(=O)c(C([H])([H])[H])nn2c1N([H])[H],182.026231812,0.0,18.0,0.0,12.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-34.90354849577034,4.003709636008051e-06,-30.458035277699995,0.0,-4.44551321807034,4.003709637139214e-06,-34.76949607642266,6.326597344520897e-06,-34.817955885191,3.2994974391429735e-05,-5.499333333333333,0.0281128677536339,-5.618666666666667,0.1097375657344982,2.264333333333333,0.341119236240546,8.187333333333333,0.0032145502536653,1.6823333333333332,0.0564476158339156,-9.045,0.0170587221092322,-7.441,0.1814028665705147,0.119,0.4972041834095927,1.41,0.7845431791813626,5.758666666666667,0.1592053181691278,0.0505166,4.515207636425182e-06,0.0237783133333333,2.407993632326479e-06,0.0162289766666666,2.482686716711222e-06,5106.9,6.183607280544455,888.752,0.0,1481.254,0.0,7476.906666666667,6.183331168013608,35.468333333333334,0.003511884584284,2.9810000000000003,0.0,4.968,0.0,43.41733333333334,0.0035118845842859,29.71066666666667,0.0804756692009054,30.794,0.0,41.488,0.0,101.99233333333332,0.0801519390491087,-0.3693002666666666,1.462919455513531e-05,-0.2867356666666666,2.182758193968093e-05,0.0825646333333333,2.767839109004714e-05,-0.3280179666666666,1.2330990768550178e-05,5546.318873,0.0260208816915167,116.77525166666663,0.0003154462447721,-923.9583249605608,2.1182923921833627e-05,-920.8418281306172,0.0,-3.116496829943685,2.1182923987617827e-05,-5.19373441863607,0.0223921116463657,-4.5502703382475564,0.091655894131908,1.895650664511032,0.2873817495987504,7.1647968404368685,0.0036109523272781,0.0401940362582651,6.696901166136981e-06,0.0232704346222316,2.0217084116652463e-06,0.0147918219632173,2.365642426074156e-06,-68.00537316361186,0.0003074160587966,787.759563429115,0.0263816192331097,-2827.2185425173666,0.052034976104334,1183.51495082562,0.0259613483606848,-0.2842360536756898,1.2473023746040874e-05,0.0090518867637208,2.8927465113678948e-05,0.2932879404394107,4.1045599258502674e-05,7.98077546247298,2.246699263486667,[H][C][S][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][N][Ring1][O][C][=Ring1][=C][N][Branch1][C][H][H],"InChI=1S/C6H6N4OS/c1-3-5(11)8-6-10(9-3)4(7)2-12-6/h2H,7H2,1H3",[H]c1sc2nc(=O)c(C([H])([H])[H])nn2c1N([H])[H]
658671,[H]c1sc2nc(N([H])[H])n(C([H])([H])[H])c2c1[H],153.036068224,0.0,17.0,0.0,10.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.439833171882334,1.552702430990866e-06,-24.478086929981,0.0,-3.961746241901337,1.5527024299119394e-06,-28.304031814327,1.3748388572085567e-05,-28.34829100658567,7.93466949434871e-05,-2.9616666666666664,0.0950911843092374,4.596666666666667,0.2086775822491078,0.4746666666666666,1.313932012447118,5.597,0.0115325625946706,8.158666666666667,0.3737463489230817,3.363,0.6365304391778919,-6.819333333333334,0.2766013979236789,1.1496666666666666,3.6102528073991342,-0.7876666666666666,0.9260941276853736,-1.3393333333333333,0.2247695115742644,0.0851171766666666,3.3296633964015034e-05,0.0316589766666666,3.02447240578049e-06,0.0231983766666666,6.653069467055764e-07,3976.731,13.761030739010891,888.752,0.0,1481.254,0.0,6346.7373333333335,13.760458144020124,28.87566666666667,0.0094516312525063,2.9810000000000003,0.0,4.968,0.0,36.824666666666666,0.0094516312525063,22.543666666666667,0.1952238031934971,29.63633333333333,0.0005773502691908,40.971,0.0,93.151,0.1954175017750455,-0.3528248999999999,8.35477707661699e-05,-0.2277076666666666,7.109643685403305e-05,0.1251173,2.6303421830631164e-05,-0.2902663,7.641806069245502e-05,4561.165787999999,0.048246868821206,106.98829133333334,0.0004173755303499,-794.7433459599068,2.260867862099812e-05,-791.8452247761757,0.0,-2.898121183730988,2.26086786500262e-05,-2.4432034266959586,0.0854553780247822,4.014632680598798,0.1860230626819341,0.4004741400431892,1.177763728613134,4.816583679237088,0.012814642842712,0.0731429020397706,1.7871351974352772e-05,0.0277468760618478,6.561219657474907e-06,0.0202134833763228,2.4421451073924296e-06,-57.35505233601012,0.0001988554874528,598.4488290890241,0.010522368111603,-2274.324581074307,0.0216983159901899,938.4961909156594,0.011094535594046,-0.2583710155721727,0.000129633711136,0.0703357770269711,0.0001676048470076,0.3287067925991438,5.8479176693861664e-05,8.944572016132343,3.40461689722,[H][C][S][C][N][=C][Branch1][=Branch1][N][Branch1][C][H][H][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Ring1][N][C][=Ring1][#C][H],"InChI=1S/C6H7N3S/c1-9-4-2-3-10-5(4)8-6(9)7/h2-3H,1H3,(H2,7,8)",[H]c1sc2nc(N([H])[H])n(C([H])([H])[H])c2c1[H]
658676,[H]c1sc2nc(N([H])[H])nn2c1C([H])([H])[H],154.03131719200002,0.0,16.0,0.0,10.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-28.716381522245,2.0469251817510346e-05,-24.897131955959,0.0,-3.819249566286002,2.046925181897324e-05,-28.592237609331665,1.950480076676964e-05,-28.63632802329967,5.430757487073375e-05,-1.3790000000000002,0.0324191301548945,-0.69,0.8885876433982187,-2.055333333333333,0.4578475000841799,2.696,0.0045825756949559,10.598666666666666,0.2424053079726871,-1.475,3.468976938522365,-3.5843333333333334,1.0886350781291834,-4.379333333333333,1.934857186805614,-2.7406666666666664,0.5033103747523321,-7.015000000000001,0.8618938449716415,0.06950542,7.110703200112692e-06,0.0354356733333333,3.880648571223823e-06,0.0235826333333333,9.798639361317483e-07,3878.589333333333,8.846936211668607,888.752,0.0,1481.254,0.0,6248.595666666667,8.84703195050955,28.049666666666667,0.0116761865920906,2.9810000000000003,0.0,4.968,0.0,35.998666666666665,0.0116761865920943,22.096666666666664,0.0909743553609113,29.709,0.0,40.99,0.0,92.79633333333334,0.0915113836270333,-0.3712640333333333,4.161446062774049e-05,-0.2449336666666667,4.32399506629248e-05,0.1263303333333333,4.104063027457206e-06,-0.3080988666666667,4.240487393366569e-05,4265.856035,0.020005295473457,102.791784,0.0004564340039925,-810.7626578542144,6.399770175457145e-05,-808.0670491751506,0.0,-2.695608679063753,6.399770178441432e-05,-1.609036198083634,0.0329808377788368,-0.2841524284249023,0.8470280751020884,-1.2587050061837892,0.4345209840151572,2.2043084977008403,0.0025346676400385,0.0541587014621415,4.859334060089789e-06,0.0354076307163744,4.138647892975367e-06,0.0215078842244838,8.530398825230678e-07,-58.21656453581061,0.0001204095335433,603.7514613123247,0.00943956807036,-2306.7097443684734,0.0189249998271795,950.4193815989696,0.009437997620045,-0.2849810000590073,3.724175183656647e-05,0.0584148826588682,0.0001374952028458,0.3433958827178756,0.0001073789208106,9.3442827229892,3.4376252324666665,[H][C][S][C][=N][C][Branch1][=Branch1][N][Branch1][C][H][H][=N][N][Ring1][Branch2][C][=Ring1][O][C][Branch1][C][H][Branch1][C][H][H],"InChI=1S/C5H6N4S/c1-3-2-10-5-7-4(6)8-9(3)5/h2H,1H3,(H2,6,8)",[H]c1sc2nc(N([H])[H])nn2c1C([H])([H])[H]
658774,[H]c1sn(-c2c([H])c(F)c(F)c(F)c2[H])c(=O)c1[H],230.996569408,0.0,19.0,0.0,15.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-45.72970725451599,9.855737574008291e-06,-41.0915062728,0.0,-4.638200981716001,9.855737579985904e-06,-45.60485128932367,9.733860159963875e-06,-45.657783992186666,5.7311888095358566e-05,-5.874333333333333,0.1704885137870976,-0.2153333333333333,3.266757464724514,0.243,2.139532425554705,6.6933333333333325,0.001527525231652,-1.6183333333333334,0.7838273619447929,1.1476666666666666,7.618374126631832,-3.971,4.514752152665747,-1.2983333333333336,4.177674632296457,2.873333333333333,7.206427987105216,5.588999999999999,4.701285037093582,0.0357762733333333,2.2215385059331047e-06,0.01131563,7.327298274262066e-06,0.0086527203333333,1.0466528666875443e-05,6178.768666666667,1.4598579839609491,888.752,0.0,1481.254,0.0,8548.774666666666,1.4598579839602135,41.796,0.0034641016151368,2.9810000000000003,0.0,4.968,0.0,49.745000000000005,0.0034641016151348,36.70933333333333,0.1007587878714966,32.49966666666666,0.0005773502691882,42.197,0.0,111.406,0.1011484058203613,-0.4060206666666666,0.000124830979061,-0.3025265,0.0001120864398578,0.1034941666666666,1.3350780251858718e-05,-0.3542735666666666,0.0001184109088443,6825.541923333333,0.1514458528002541,129.55713233333333,0.0013818705921,-1172.0674463042187,1.6633078811900584e-05,-1168.507305149045,0.0,-3.560141155173824,1.66330788484494e-05,-4.5993226622164975,0.1665208807071316,-0.3074889768124425,3.2619463900181174,0.2452453143845319,2.0812010030182786,5.595360458774418,0.0053482711305854,0.0353985637633456,0.0002374184740223,0.0109287971041448,2.119342580500101e-06,0.0084219580000817,1.3931445123696868e-05,-86.62017981668315,0.0001991493821343,1078.2153508879278,0.0292940067838382,-3753.557044377053,0.0628932143745176,1589.9044780147078,0.0336814054157733,-0.3103167433155693,5.755078682188421e-05,-0.0017639942823899,0.0001455213995204,0.3085527490331793,8.846416522036075e-05,8.396152275041457,2.816221166833333,[H][C][S][N][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][H][C][=Branch1][C][=O][C][=Ring1][P][H],InChI=1S/C9H4F3NOS/c10-6-3-5(4-7(11)9(6)12)13-8(14)1-2-15-13/h1-4H,[H]c1sn(-c2c([H])c(F)c(F)c(F)c2[H])c(=O)c1[H]
658775,[H]c1sn(-c2c([H])c([H])c(Br)c([H])c2[H])c(=O)c1Br,332.8458589800001,0.0,19.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-40.21674210932333,2.0809397245711955e-05,-35.72364788648999,0.0,-4.49309422283334,2.0809397244585825e-05,-40.08709942330767,1.8311910133747496e-05,-40.14276455249933,2.272628211685056e-05,-1.382,0.5501854232892761,-2.6786666666666665,3.0824380502020365,0.8973333333333334,3.4240196163768304,4.924333333333333,0.0247049252849169,-21.897666666666662,3.645669531558414,10.723666666666666,10.240519778474788,9.610333333333331,4.597949253018495,0.7900000000000004,11.253258061557109,-4.807666666666666,1.787336099711896,12.287,1.642094089874267,0.0445505466666666,0.0001998865579105,0.0036168396666666,3.6844234736704873e-06,0.003360022,5.946370069210423e-06,6434.860000000001,0.8527361842915973,888.752,0.0,1481.254,0.0,8804.866,0.8527361842921471,41.27666666666667,0.0051316014394485,2.9810000000000003,0.0,4.968,0.0,49.22566666666666,0.0051316014394479,39.5,0.0180000000000006,34.35466666666667,0.0015275252316514,43.302,0.0,117.15733333333333,0.0165630109984043,-0.4016348999999999,3.674289046878035e-05,-0.3053098333333333,0.0002363517999367,0.0963250999999999,0.0002004486717342,-0.3534723666666666,0.000136255984578,10552.612222333331,0.5314700889273544,165.75522933333332,0.0035623422538061,-6021.283150128034,8.250960176768281e-05,-6017.880727039245,0.0,-3.402423088788358,8.250960123768252e-05,-1.5893560500258566,0.4516954461473551,-2.186289893629761,2.478624774014819,0.8202636685995275,2.771448150024174,4.163064205584607,0.0014082335204277,0.0417546236505045,0.0002352491831578,0.0036431148323411,3.6558469393882023e-06,0.0033659584302509,5.707981192302252e-06,-201.536431442874,0.0001893575565529,1545.8206040073967,0.1581297537158573,-11436.22924868417,0.328597444379255,4070.673076836941,0.1702224822704943,-0.3049367663436511,1.497797194055324e-05,-0.0024362027526294,0.0004161705862068,0.3025005635910216,0.0004272212836575,8.231463836100726,2.621140826139999,[H][C][S][N][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][Br][C][Branch1][C][H][=C][Ring1][#Branch2][H][C][=Branch1][C][=O][C][=Ring1][P][Br],InChI=1S/C9H5Br2NOS/c10-6-1-3-7(4-2-6)12-9(13)8(11)5-14-12/h1-5H,[H]c1sn(-c2c([H])c([H])c(Br)c([H])c2[H])c(=O)c1Br
658778,[H]c1sn(-c2c([H])c([H])c(F)c(Cl)c2[H])c(=O)c1[H],228.97644068,0.0,19.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-41.336159613099,1.3095729817523343e-06,-36.728834243220994,0.0,-4.607325369878005,1.3095729850065485e-06,-41.20512497087433,1.292481471519676e-05,-41.25714383057633,4.286995192332194e-05,4.236,0.1182032148462974,-1.9976666666666667,0.9261540548598453,-0.7006666666666667,4.019119472388614,5.8116666666666665,0.0011547005383791,-0.314,0.7362261880699437,-0.7176666666666667,0.62498346644798,2.1790000000000003,2.3348207639988128,-2.030666666666667,3.1915482658630334,-1.6526666666666667,3.00277310720163,-1.8656666666666668,3.017103301733856,0.0403686833333333,2.0516516111009187e-05,0.0106266233333333,4.060656761329488e-06,0.0085097703333333,5.097177290749216e-06,5824.546333333333,3.991788112279502,888.752,0.0,1481.254,0.0,8194.552333333333,3.99178811228013,39.59833333333333,0.001154700538377,2.9810000000000003,0.0,4.968,0.0,47.54733333333333,0.001154700538377,34.847,0.1170128198104809,32.458333333333336,0.0005773502691928,42.177,0.0,109.483,0.1170128198104829,-0.3946939,3.0526545824898976e-05,-0.2911585666666665,7.564960894373819e-05,0.1035353666666666,4.8446396494813886e-05,-0.3429262666666666,5.2383617031782646e-05,7823.379596999999,0.1131407345787297,140.61608033333334,0.000955318969426,-1433.264864984417,3.959187584935194e-05,-1429.7695048007045,0.0,-3.495360183712819,3.959187568624654e-05,3.866579861778146,0.1168462358354762,-2.162415700918741,0.9397312427441644,-0.6846347240831067,4.076404520633705,5.636583806412001,0.0039308987688635,0.0385660634061868,0.0008056500936782,0.0101876208706229,3.5944923453386635e-05,0.0082339171824122,0.0001281375624673,-92.66420401045669,0.0006984444667552,1047.018835019558,0.0543787957510869,-4049.587465430544,0.107551509346278,1661.9781460138893,0.0539222845041867,-0.3034881683424829,2.036262819687944e-05,0.0047855758700789,9.443512991031872e-05,0.308273744212562,8.312774204342994e-05,8.38856016326571,2.8173422765133336,[H][C][S][N][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][#Branch2][H][C][=Branch1][C][=O][C][=Ring1][P][H],InChI=1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H,[H]c1sn(-c2c([H])c([H])c(F)c(Cl)c2[H])c(=O)c1[H]
658781,[H]c1sn(-c2c([H])c([H])c([H])c(Cl)c2F)c(=O)c1[H],228.97644068,0.0,19.0,0.0,14.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-41.33067722439833,0.0017863286611546,-36.728834243220994,0.0,-4.601842981177344,0.0017863286611537,-41.19959679483233,0.0017611871602693,-41.25166534951567,0.0015805602252011,-1.0973333333333333,0.1999608294975126,-2.001,2.5281635627466827,-0.5846666666666668,3.8340344721107207,4.220666666666666,1.653819921676279,14.288000000000002,1.1198254328242416,-6.392333333333333,5.364886236755942,-7.62,4.408607376485232,-1.497,3.8516173226321433,0.782666666666667,3.659805641469685,-6.668333333333334,5.515542614587737,0.0386870166666666,0.0005888891496141,0.0122585533333333,0.0002321269278505,0.0101042493333333,0.0002522324288852,5856.018333333333,30.811786337914647,888.752,0.0,1481.254,0.0,8226.024666666666,30.81209282624847,39.58,0.0182482875908953,2.9810000000000003,0.0,4.968,0.0,47.529,0.0182482875908909,35.22166666666667,0.4017416250942047,32.18866666666667,0.0219393102292043,42.177,0.0,109.58733333333332,0.3806958541057836,-0.3892980666666667,0.0003025507285288,-0.2841713333333333,0.0012655401389656,0.1051266999999999,0.001567766459011,-0.3367347,0.0004817352073494,7834.605927,4.201591596298699,140.71804566666663,0.0474310752601479,-1433.2612125202695,4.025221131925103e-05,-1429.7695048007045,0.0,-3.4917077195656625,4.025221137431802e-05,-1.4213669628433652,0.1976271652049818,-1.594910303632231,2.487450994479252,-0.4487086041765608,3.718108826066912,4.089023907816738,1.4555654940707736,0.0350232087967097,0.0011650956040327,0.0120046293642706,0.0002410833853781,0.0097696759939702,0.00036381123546,-92.65827832667942,0.0033552991724832,1073.9010975103,0.1580409454308947,-4103.562390665729,0.4347653382803548,1689.068903726159,0.2740733519689638,-0.3036457794801328,0.0005673236271074,0.0120018728327838,0.0025850733761946,0.3156476523129167,0.0031523283609735,8.589214526147703,2.860644684379999,[H][C][S][N][Branch2][Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][Cl][=C][Ring1][#Branch2][F][C][=Branch1][C][=O][C][=Ring1][P][H],InChI=1S/C9H5ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14-12/h1-5H,[H]c1sn(-c2c([H])c([H])c([H])c(Cl)c2F)c(=O)c1[H]
658790,[H]c1sn(C([H])([H])C([H])([H])[H])c(=O)c1[H],129.024834844,0.0,15.0,0.0,8.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-24.509824007090334,4.815530458419284e-06,-21.240749186434,0.0,-3.269074820656336,4.815530458340835e-06,-24.387658946113334,1.993119985997561e-05,-24.429787407605,6.882451044873001e-06,0.066,0.1565119803721108,2.351,1.3868550753413278,0.6226666666666667,2.704519427427604,3.4773333333333336,0.018009256878987,9.587666666666667,0.6667895720040414,1.6296666666666664,2.3200293819978515,-5.742666666666668,5.996726551489015,1.2686666666666666,3.0492215946587637,0.4663333333333331,4.999876231801476,-3.844666666666667,5.410075908278306,0.08307257,0.0001897341497991,0.0608568299999999,0.0001498517056959,0.03796124,0.0001865632571006,3312.630333333333,6.164981941038832,888.752,0.0,1481.254,0.0,5682.636666666666,6.164694991103636,23.26,0.0069999999999983,2.9810000000000003,0.0,4.968,0.0,31.209000000000003,0.0070000000000001,19.68233333333333,0.0404145188432739,28.521666666666665,0.0047258156262526,40.463,0.0,88.66666666666667,0.0377403409276144,-0.3788295333333333,1.4062835181250264e-05,-0.2670755333333333,2.305045191171082e-05,0.1117539666666666,1.8550022461803824e-05,-0.3229525,1.671436507912839e-05,3182.883154333333,0.1354641100893442,88.32944466666667,0.0022638291307752,-722.428673302803,0.0001252061582105,-719.978971419187,0.0,-2.44970188361602,0.0001252061582377,0.2574863538186668,0.1602526601674093,2.3754065311429664,1.420910758702118,0.6456273702720385,2.7454700551341515,3.5374913322075527,0.0064732159666111,0.0824511235263021,8.331369438489861e-05,0.0547572709687055,0.0003338926835584,0.0356103388530283,0.0001142942582825,-49.95856658241061,0.0003475330215227,449.7921737975955,0.1082188849894169,-1881.7432826802656,0.2180817460740793,759.4877786252122,0.1098741935370638,-0.2953869514911211,2.884604196174533e-05,0.0318566461779333,5.768936799973787e-05,0.3272435976690545,6.587860695720668e-05,8.90475643361171,3.0409818885533326,[H][C][S][N][Branch1][S][C][Branch1][C][H][Branch1][C][H][C][Branch1][C][H][Branch1][C][H][H][C][=Branch1][C][=O][C][=Ring1][=N][H],"InChI=1S/C5H7NOS/c1-2-6-5(7)3-4-8-6/h3-4H,2H2,1H3",[H]c1sn(C([H])([H])C([H])([H])[H])c(=O)c1[H]
658791,[H]c1sn(C([H])([H])[H])/c(=N/C([H])([H])[H])c1[H],128.040819256,0.0,16.0,0.0,8.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-23.8492565928245,1.2216678908045888e-05,-20.472449161273,0.0,-3.376807431551505,1.2216678908045888e-05,-23.716200264087,2.6529605571404047e-05,-23.761027386199,8.972782992375502e-05,-0.1395,0.0106066017177982,1.6294999999999995,0.0035355339059327,0.4499999999999999,0.0466690475583121,1.6965,0.0077781745930521,3.59,0.0,-3.3245,0.1223294731452727,-1.9135,0.1449568901432422,-1.077,0.2927422074112307,0.0975,0.2085965004500315,-1.6765,0.1449568901432422,0.1041805,3.394112549696369e-05,0.04935067,1.8469629124595785e-05,0.0339166199999999,5.6002857070009964e-06,4015.673,48.74652728143781,888.752,0.0,1481.254,0.0,6385.6795,48.74723438821962,25.472,0.0169705627484777,2.9810000000000003,0.0,4.968,0.0,33.421,0.0169705627484777,25.2895,0.2439518395093581,28.617,0.0,40.44,0.0,94.347,0.244658946290543,-0.3443807499999999,7.290270914027054e-05,-0.2522613,7.735748186177575e-05,0.0921194499999999,4.454772721470873e-06,-0.2983209999999999,7.509474016203149e-05,3504.5117170000003,0.0065011397462146,93.2929195,0.0001421284630214,-702.5417685183032,4.844563283212261e-05,-700.0272013692775,0.0,-2.514567149025879,4.844563283212261e-05,-0.0702444295856613,0.0160909961905932,2.191008925255551,0.0164115825891235,0.5889013398492975,0.0852150070988195,2.270712989060244,0.005766913361415,0.104013359238457,3.522501022010446e-05,0.0423434457676767,1.889541294771893e-05,0.0304388993432534,7.099784584694115e-06,-48.937004893741374,0.0005390904754243,445.2720928521086,0.0045590449219773,-1844.2618269176323,0.0089592551395198,745.392114750794,0.0049801518210332,-0.2587865525536098,7.599064512239856e-05,0.036609526044545,0.0001169383809177,0.295396078598155,4.094773579540615e-05,8.038140853165835,2.50669920173,[H][C][S][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][/C][=Branch1][#Branch2][=N][/C][Branch1][C][H][Branch1][C][H][H][C][=Ring1][=C][H],"InChI=1S/C5H8N2S/c1-6-5-3-4-8-7(5)2/h3-4H,1-2H3/b6-5+",[H]c1sn(C([H])([H])[H])/c(=N/C([H])([H])[H])c1[H]
658792,[H]c1sn(C([H])([H])[H])/c(=N\C([H])([H])[H])c1[H],128.040819256,,16.0,,8.0,,3.0,,2.0,,0.0,,1.0,,3.0,,0.0,,0.0,,0.0,,-23.84621520501,,-20.472449161273,,-3.3737660437370067,,-23.713032526508,,-23.756261983007,,1.835,,0.1119999999999999,,-0.236,,1.855,,-4.323,,-4.746,,4.346,,-0.993,,2.63,,-0.023,,0.1077912,,0.04965589,,0.03444872,,3717.058,,888.752,,1481.254,,6087.065,,25.304,,2.9810000000000003,,4.968,,33.253,,21.982,,28.562,,40.44,,90.984,,-0.3465452,,-0.2484728999999999,,0.0980723999999999,,-0.297509,,3503.3488840000005,,93.28281,,-702.5315890526466,,-700.0272013692775,,-2.5043876833691456,,2.2656591703496938,,0.5251525305420469,,-0.1720459258852376,,2.332079856509654,,0.1065756836902893,,0.0422844822512478,,0.0306323350719771,,-48.93784663661319,,445.7696397802608,,-1845.2365700428784,,745.8810299066572,,-0.2596612545051527,,0.0502415837241289,,0.3099028382292817,,8.432890092192277,2.668687305359997,[H][C][S][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][/C][=Branch1][#Branch2][=N][\C][Branch1][C][H][Branch1][C][H][H][C][=Ring1][=C][H],"InChI=1S/C5H8N2S/c1-6-5-3-4-8-7(5)2/h3-4H,1-2H3/b6-5-",[H]c1sn(C([H])([H])[H])/c(=N\C([H])([H])[H])c1[H]
658793,[H]c1sn(C([H])([H])[H])c(=O)c1[H],115.00918478,0.0,12.0,0.0,7.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-21.341740258938,5.829669230908089e-07,-18.660487287197,0.0,-2.6812529717410007,5.829669239843483e-07,-21.249167181067,4.671587385804859e-06,-21.288068669143,1.1939507427462664e-05,1.0043333333333333,0.0438786204584115,3.2223333333333333,0.0837157890324957,-0.023,0.9368783272122372,3.462333333333333,0.0015275252316518,8.775333333333334,0.084346507534891,-3.0483333333333333,0.2286533037883628,-9.240333333333334,0.5229649446505303,-0.0026666666666666,0.6687819774286187,0.0849999999999998,2.9416282905900943,0.4649999999999999,0.4855440247804518,0.1162514,1.633309523636195e-05,0.08728841,6.651533657737922e-06,0.0503305666666666,5.221803647529678e-06,2510.322333333333,2.6732110528973925,888.752,0.0,1481.254,0.0,4880.328666666667,2.673623446436914,18.465,0.0036055512754656,2.9810000000000003,0.0,4.968,0.0,26.414,0.0036055512754642,14.205666666666666,0.0334713808100794,27.549333333333333,0.0005773502691898,40.12,0.0,81.87533333333334,0.033306655991455,-0.3808173333333333,1.1828073948581715e-05,-0.2689005666666667,4.052583538107814e-05,0.1119167666666666,5.1421817678180815e-05,-0.3248589333333333,1.5111695250152385e-05,2361.848194,0.0087470696236369,76.73119133333334,0.0002889244422523,-683.1507605711766,1.424121862482488e-05,-681.1758864165669,0.0,-1.974874154609779,1.4241218554334335e-05,1.139937111118139,0.0451461973803755,3.2802542762149938,0.0852581126672121,-0.024307138237706,0.9569601351582826,3.560454289088796,0.0010317509761366,0.1155807942344116,1.596966517294054e-05,0.084382284051249,1.169349994185876e-05,0.049229262389648,6.833628126273925e-06,-45.76979590217362,0.0001820295264369,363.91719075196346,0.0201753119906738,-1658.2566938127763,0.040056975680025,656.9627143232669,0.020059696298511,-0.296800279903826,2.839080266831669e-05,0.0308479176612914,3.276839124682995e-05,0.3276481975651176,6.023293045662644e-05,8.915766163223442,3.0454119044733323,[H][C][S][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][=Branch1][C][=O][C][=Ring1][#Branch2][H],"InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3",[H]c1sn(C([H])([H])[H])c(=O)c1[H]
658853,[H]c1ssc(=S)c1-c1c([H])c([H])c([H])c([H])c1[H],209.963163192,0.0,18.0,0.0,12.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-32.053813863798666,2.17118226168697e-06,-27.939934537107,0.0,-4.113879326691675,2.1711822620174856e-06,-31.92282636009133,1.6546642969479149e-06,-31.97231389843533,1.1687537273773482e-05,-0.7920000000000001,0.3143771620203986,-0.5549999999999999,4.08931082213128,-1.0176666666666667,2.2622807812765706,4.074333333333334,0.0035118845842841,4.531,0.9488893507675168,-1.4099999999999997,6.805895459085454,-4.267,6.601278361044928,-1.1923333333333332,2.689226716610805,-1.2736666666666665,3.4574687754675866,-0.2643333333333331,7.168040550480537,0.0416984233333333,6.434632571742552e-05,0.0144596333333333,9.59053874051542e-06,0.0113649966666666,1.7138358536724867e-05,5036.056,2.8130213294606574,888.752,0.0,1481.254,0.0,7406.062000000001,2.8130213294608555,34.62366666666667,0.003055050463299,2.9810000000000003,0.0,4.968,0.0,42.57266666666667,0.0030550504633002,30.407,0.0242693221990229,31.832666666666665,0.0023094010767592,41.915,0.0,104.15533333333332,0.0222785397486719,-0.3628904333333334,1.6028204307849945e-05,-0.3138275666666666,3.529593933206558e-05,0.0490629,3.7772344380513415e-05,-0.3383589666666666,1.9873684442841383e-05,8630.553648666666,0.0565328376901386,153.36290733333337,0.0003365773809042,-1540.3729395419334,1.631082198999698e-05,-1537.1136376825405,0.0,-3.259301859393493,1.631082183797619e-05,-0.3468592751245181,0.2769658799938055,-0.5133808108063832,3.608650511800544,-0.8665926247274017,1.983878351121564,3.5343155760968004,0.006559436048819,0.0403297454986891,4.721727934714186e-05,0.0109803537492073,1.3724951307704875e-06,0.0090347141373004,1.4030606366785502e-05,-91.38986899295554,0.0001107266863438,915.7440547852945,0.1051407125265836,-3936.7556392274087,0.2155025568394263,1572.0389264809892,0.1103732172170358,-0.2887862278955773,4.255768883586767e-05,-0.0276068444064909,0.0001061769784067,0.2611793834890863,0.0001405100869226,7.107056675874924,1.33507019706,[H][C][S][S][C][=Branch1][C][=S][C][=Ring1][=Branch1][C][=C][Branch1][C][H][C][Branch1][C][H][=C][Branch1][C][H][C][Branch1][C][H][=C][Ring1][#Branch2][H],InChI=1S/C9H6S3/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,[H]c1ssc(=S)c1-c1c([H])c([H])c([H])c([H])c1[H]
658861,[H]n1c(=O)c2c(n([H])c1=S)n([H])c(=O)n2[H],184.005496368,0.0,16.0,0.0,12.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,-35.892918046861666,7.295228497284427e-07,-31.645380328839,0.0,-4.247537718022674,7.295228496847777e-07,-35.78019128731367,4.625306480086908e-06,-35.82648299108234,3.222862398576053e-06,1.034333333333333,0.0025166114784235,-2.614333333333333,0.0011547005383793,-0.2286666666666666,0.0087368949480541,2.8206666666666664,0.0011547005383794,-24.74,0.0189999999999987,-5.624,0.0095393920141688,10.339333333333334,0.0240277617212526,-0.2406666666666666,0.0664554988946237,-0.2946666666666666,0.0463609030685698,14.400666666666666,0.0051316014394472,0.0573262433333333,1.1390418488067445e-05,0.01844567,4.095119045879266e-07,0.0139553199999999,6.349803146176362e-07,4388.375666666667,1.70760543842291,888.752,0.0,1481.254,0.0,6758.382333333334,1.7080000975801706,31.985333333333333,0.0058594652770825,2.9810000000000003,0.0,4.968,0.0,39.934333333333335,0.0058594652770821,24.838666666666665,0.0141891977691942,31.071,0.0,41.52,0.0,97.42933333333332,0.0136503968196273,-0.3763321,5.840376700189938e-06,-0.2863040666666666,1.482239296921749e-05,0.090028,1.951691573993449e-05,-0.3313180666666667,5.589573627144859e-06,4885.883773666667,0.0049091447656459,109.472203,6.71043962776642e-05,-959.9267212118948,1.0580509395634412e-05,-957.015422579502,0.0,-2.9112986323924965,1.0580509419570072e-05,0.7676213076634072,0.0021583993910253,-2.680437956314068,0.000670621601491,-0.2337997467309952,0.0075343399792006,2.7979801567226814,0.0010418150540602,0.0573421656032621,1.1849842558403424e-05,0.0180911093926842,6.056387766409416e-07,0.0137523360574242,6.727705261981778e-07,-69.94380718381028,0.0003189351229627,771.2945914516673,0.0241415478091886,-2845.2744266628893,0.047674909498326,1184.0050086285817,0.0238619669893774,-0.2904912401069877,1.9249265478265004e-05,0.0220147482795687,1.2007209041148614e-05,0.3125059883865566,3.060046637808334e-05,8.503725452381946,2.4497879192,[H][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][Branch1][C][H][C][Ring1][Branch2][=S][N][Branch1][C][H][C][=Branch1][C][=O][N][Ring1][O][H],"InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",[H]n1c(=O)c2c(n([H])c1=S)n([H])c(=O)n2[H]
658866,[H]n1c(=O)c2c(nc(Cl)n2[H])n(C([H])([H])C#N)c1=O,225.005352048,0.0,19.0,0.0,15.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-44.36914430105867,8.98833609149799e-06,-39.17386549740699,0.0,-5.195278803651675,8.988336092887419e-06,-44.23842377386467,8.308999961452687e-06,-44.29165475321199,1.580005659310227e-05,-1.952,0.6348960544845117,-0.005,0.8358271352379031,-3.397,0.2546428871969527,4.014,0.1557433786714544,5.749333333333333,2.090146007659114,7.465666666666666,0.958494826972652,-9.971,2.081861907043789,-5.383,2.179752967654821,2.5786666666666664,2.064354217021229,4.221666666666667,0.0076376261582601,0.0239639533333333,0.0001174661424978,0.0151596933333333,0.0001565388147819,0.009943079,2.671516496299434e-05,6175.839,3.598008754853216,888.752,0.0,1481.254,0.0,8545.845333333333,3.597833422121276,40.492333333333335,0.0040414518843271,2.9810000000000003,0.0,4.968,0.0,48.441333333333326,0.0040414518843343,37.441,0.0360555127546415,32.469,0.007937253933194,42.124,0.0,112.034,0.0335111921602251,-0.4167352666666666,1.7825917461211545e-05,-0.2930908,5.801267102969476e-05,0.1236444666666666,4.012110832629567e-05,-0.3549130333333333,3.7926947324213935e-05,6897.545281,0.0627141073685352,126.948362,0.0002866060013412,-1152.7070549192931,6.735020641154385e-05,-1149.1507592330506,0.0,-3.556295686242644,6.735020643897492e-05,-2.635378920705047,0.6211757946152855,0.4965288847115147,0.82365605043606,-3.377073522621909,0.255549524715699,4.397322718627826,0.13959379836737,0.0237890244628451,9.133281815471912e-05,0.0145830933256157,0.0001812735635081,0.0097244501758156,3.866708556349917e-05,-84.12721668804842,0.000456519436146,1057.0312194262603,0.5709603943892292,-3675.578453990445,1.1522912496113618,1549.978809006346,0.5818494775565648,-0.3233204072168874,7.012632292138687e-05,0.0083702122729508,3.518624272971581e-06,0.3316906194898383,6.885426460668125e-05,9.025766123185786,3.3645390402533324,[H][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][N][=C][Branch1][C][Cl][N][Ring1][=Branch1][H][N][Branch1][#Branch2][C][Branch1][C][H][Branch1][C][H][C][#N][C][Ring1][P][=O],"InChI=1S/C7H4ClN5O2/c8-6-10-3-4(11-6)13(2-1-9)7(15)12-5(3)14/h2H2,(H,10,11)(H,12,14,15)",[H]n1c(=O)c2c(nc(Cl)n2[H])n(C([H])([H])C#N)c1=O
658913,[H]n1c(=S)c2c(c(C([H])([H])[H])nn2[H])n([H])c1=O,182.026231812,0.0,18.0,0.0,12.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,-34.95766273741133,8.324181196428473e-07,-30.45803527769999,0.0,-4.499627459711341,8.324181199794936e-07,-34.82086936927866,6.910025053402911e-06,-34.868754864974335,8.78950102872184e-05,4.057333333333333,0.0028867513459485,-0.6656666666666666,0.0132790561913613,0.0803333333333333,0.008144527815247,4.112333333333333,0.0005773502691897,-4.351999999999999,0.0320780298646906,-3.3800000000000003,0.0209523268397569,-5.419333333333333,0.2110031595340064,0.071,0.5390074210991904,0.917,1.4548199201275738,9.771333333333333,0.1796450203410424,0.0376901266666666,1.6664433183682597e-06,0.02596445,1.919088325221862e-06,0.0154179366666666,4.427565169860176e-07,4790.288666666667,14.073444934817582,888.752,0.0,1481.254,0.0,7160.295333333333,14.072896373289312,33.31766666666667,0.0125830573921205,2.9810000000000003,0.0,4.968,0.0,41.26666666666667,0.0125830573921164,28.247333333333334,0.1990284736748299,31.049,0.0,41.488,0.0,100.78366666666666,0.1995803931585794,-0.3665760333333333,7.419119444660856e-06,-0.3061108666666666,1.725524074984304e-05,0.0604652,2.4620926058946176e-05,-0.3363434333333333,4.94098505697101e-06,5482.962387333333,0.0281720034843317,116.30886133333333,0.0003397710013086,-924.023981769584,1.6606027159816242e-05,-920.8418281306172,0.0,-3.1821536389666107,1.6606027323678273e-05,3.278526756867777,0.0011523420618311,-0.4561155172418658,0.0106936592948852,0.0589741089736539,0.0115136891761881,3.310652792051868,0.0009445329787936,0.0373038105339395,1.7875967200287904e-06,0.0220008058496086,1.4201265067664792e-06,0.0138748224609287,3.9831553010726965e-07,-68.03005963206472,0.0001871687688544,774.3201836483053,0.0072791951025842,-2800.630311995039,0.0143323456177342,1170.3258685698495,0.0070239165463617,-0.307238370555411,1.5510557242886575e-05,-0.0151853845150197,2.8199599198478604e-05,0.2920529860403911,4.290454469932483e-05,7.9471706243395,1.64534274328,[H][N][C][=Branch1][C][=S][C][=C][Branch1][P][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][N][Ring1][=Branch2][H][N][Branch1][C][H][C][Ring1][S][=O],"InChI=1S/C6H6N4OS/c1-2-3-4(10-9-2)5(12)8-6(11)7-3/h1H3,(H,9,10)(H2,7,8,11,12)",[H]n1c(=S)c2c(c(C([H])([H])[H])nn2[H])n([H])c1=O
658914,[H]n1c(=S)c2nc(SC([H])([H])[H])sc2n([H])c1=S,246.93663116,0.0,18.0,0.0,13.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,5.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.177036335698,0.0027959817890171,-33.130492013314985,0.0,-4.046544322383009,0.0027959817890199,-37.05507006466,0.0027247709685262,-37.10994220326567,0.0029399181451668,3.6216666666666666,0.7745194208884201,-1.4726666666666663,0.2846775954186302,3.964666666666667,1.4437812622877937,5.587,1.569239306160791,-5.648666666666667,0.4713399339471814,0.854,2.069606001150944,8.096333333333332,1.920217001625944,2.281,8.987650026564229,4.547999999999999,1.144541392873145,-2.4473333333333334,2.327239208447068,0.0296002066666666,8.810694770183186e-05,0.0102274666666666,0.000153976274904,0.007612242,9.091119538868671e-05,6476.8516666666665,33.30103375772773,888.752,0.0,1481.254,0.0,8846.858333333334,33.30061465398756,40.84633333333333,0.0328075194632776,2.9810000000000003,0.0,4.968,0.0,48.79533333333333,0.0328075194632746,40.17366666666667,0.4991295756948649,32.915666666666674,0.0297377425729247,42.399,0.0,115.48833333333334,0.4703884919227191,-0.3654340999999999,0.0010539755025616,-0.3089112,0.0002841146951496,0.0565229333333333,0.0007709585613593,-0.3371726333333333,0.0006686799034914,9873.800100333334,1.1658639569823446,161.68364566666665,0.0122987520233928,-1987.748906053322,0.0028228012382877,-1984.7560249284263,0.0,-2.992881124895576,0.0028228012380576,3.0438306040381917,1.019551059718707,-1.5411835451976703,0.284089448602932,4.114254716251158,1.1583632756327036,5.362583073885179,1.475437502718956,0.0279737558500933,0.0012462086270184,0.0099941144865825,0.0002188919634739,0.0073797770560022,4.151081651510657e-05,-113.23265947051152,0.0019866285749707,1172.1406089669774,1.3121314581867405,-5066.288105848657,2.7325691955367035,2019.640684812016,1.419745371170345,-0.290467836938681,0.0001951635998046,-0.0116458132226957,0.0004663390894197,0.2788220237159853,0.0006613067345549,7.5871376161451645,1.5380681481066667,[H][N][C][=Branch1][C][=S][C][N][=C][Branch1][#Branch2][S][C][Branch1][C][H][Branch1][C][H][H][S][C][=Ring1][#Branch2][N][Branch1][C][H][C][Ring1][S][=S],"InChI=1S/C6H5N3S4/c1-12-6-7-2-3(10)8-5(11)9-4(2)13-6/h1H3,(H2,8,9,10,11)",[H]n1c(=S)c2nc(SC([H])([H])[H])sc2n([H])c1=S
658917,[H]n1c(=S)n([H])c2c(Br)c(Br)c(Br)c(Br)c21,461.6672174640001,0.0,16.0,0.0,14.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-41.46610427413933,1.0136678173164468e-06,-37.891502805323,0.0,-3.574601468816333,1.0136678174398123e-06,-41.375012611325,4.032689949679245e-06,-41.43397858499901,2.5346628867788755e-06,-0.34,0.0017320508075689,0.0259999999999999,0.0017320508075688,0.0276666666666666,0.004618802153517,0.3416666666666666,0.0015275252316518,-23.04733333333333,0.0344286702231337,1.8836666666666664,0.0144337567297405,1.966,0.0026457513110645,3.1950000000000003,0.2239732126840171,-0.4963333333333333,0.0092915732431775,21.08066666666667,0.0334713808100757,0.0073683869999999,1.1418305478422588e-06,0.0070412639999999,1.6072874665099368e-06,0.0036005563333332,1.490044741499374e-07,7223.321,0.5732076412611661,888.752,0.0,1481.254,0.0,9593.327,0.5732076412618186,42.71200000000001,0.0017320508075648,2.9810000000000003,0.0,4.968,0.0,50.661,0.0017320508075699,45.78533333333333,0.0032145502536636,34.035,0.0,44.284,0.0,124.10433333333332,0.003214550253671,-0.3803489,1.1819898476695048e-05,-0.3156899333333333,5.09640396098312e-06,0.0646589666666666,1.682151400247878e-05,-0.3480194,3.5042830936105897e-06,13169.995197666663,0.0257850605067981,185.818444,0.0002261061697393,-11070.74172930167,3.0557708012925583e-06,-11068.03713008696,0.0,-2.704599214709257,3.0557717093764987e-06,1.6815805112542137,0.0010450719859439,-0.1278267806199417,0.0024218509275055,-0.1196792170434423,0.0089640682115309,1.6906903197266152,0.0006334264012946,0.0074559877492308,1.1039380497920596e-06,0.0055434953817003,1.0320576703228064e-06,0.0031795294957852,1.3964475094061608e-07,-329.19325975215355,0.0002098681356622,2781.9229529437494,0.0815546782745434,-20937.264759973084,0.1632818012081344,7413.805487223508,0.0819367839652816,-0.290113996203766,2.341365972591136e-06,-0.0022427676342552,5.5154020310364495e-06,0.2878712285695107,3.591551570662664e-06,7.833379149096384,1.7594610055533326,[H][N][C][=Branch1][C][=S][N][Branch1][C][H][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring1][#C],"InChI=1S/C7H2Br4N2S/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)",[H]n1c(=S)n([H])c2c(Br)c(Br)c(Br)c(Br)c21
658943,[H]n1c(C(F)(F)F)nc2c(Br)c(Br)c(Br)c(Br)c21,497.68253109200015,0.0,18.0,0.0,17.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-54.03935996746233,0.0001516427672105,-50.00287943506401,0.0,-4.036480532398325,0.0001516427672124,-53.944316105017,0.0001264269973882,-54.00945811504933,0.0002784634385278,1.9266666666666667,0.0105039675043926,2.521333333333333,0.0178978583448782,-1.13,0.1817498280604413,3.372,0.0654828221749794,-14.096333333333334,0.0025166114784244,4.535666666666667,0.0665607491945017,-1.4436666666666664,1.0550973098882082,-3.3403333333333336,0.3618927096990671,11.252,0.850299359049505,15.54,1.0526100892543262,0.0071126156666666,5.929387264272157e-07,0.0048030973333333,1.1356061523845028e-06,0.0029104469999999,2.41398011642475e-07,8703.624666666667,21.375087609956907,888.752,0.0,1481.254,0.0,11073.631666666668,21.375087609956903,50.48333333333333,0.0383709959908989,2.9810000000000003,0.0,4.968,0.0,58.43233333333334,0.0383709959908954,56.55866666666666,0.8025150050518272,36.039,0.0,44.505,0.0,137.10266666666666,0.802515005051816,-0.4307094333333333,9.741177204703763e-05,-0.3319664333333333,0.0001420349370167,0.0987430333333333,4.597176669803208e-05,-0.3813378999999999,0.000119608151896,13270.327822,0.1370700665937293,181.3452973333333,0.0022435468199595,-11009.34942724111,0.0003739632089179,-11006.204222253293,0.0,-3.145204987820156,0.0003739632102296,0.5610103494574221,0.0116661730724041,2.6118943738246503,0.0193550098331238,-1.221080259815061,0.1791670614388943,2.940485146367131,0.0676384327410915,0.0071829771348514,4.931236703035893e-07,0.0037845947968185,4.554148494155653e-07,0.0025110338527733,1.9906719675893209e-07,-336.2487914012867,0.0001390441566992,3174.1085752631684,0.0390467506191493,-21638.182227533634,0.0754178019493559,7790.986342863141,0.0360919424280466,-0.3230192449274913,0.0002422434487711,-0.0138523329062733,2.9106500121994733e-05,0.3091669120212179,0.0002709364973039,8.41286450977417,2.686936177246666,[H][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring1][P],"InChI=1S/C8HBr4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)",[H]n1c(C(F)(F)F)nc2c(Br)c(Br)c(Br)c(Br)c21
659006,[H]n1c(C([H])([H])[H])nc2c(Br)c(Br)c(Br)c(Br)c21,443.7107965280001,0.0,18.0,0.0,14.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.37941938536767,2.6123682694604028e-05,-37.325307834158,0.0,-4.054111551209663,2.612368269511205e-05,-41.26270548128866,2.558268695950473e-05,-41.322751927527,5.712522482787151e-05,-6.892,0.0127671453348036,3.3623333333333334,0.0185831464863551,0.0203333333333333,0.2649100476262336,7.672666666666665,0.001527525231651,-2.789333333333333,0.0340049016074641,-4.303333333333334,0.0466082968293559,-14.563,0.1200499895876699,0.0326666666666666,0.3067284358081809,-0.2446666666666667,2.0237611848568826,17.352333333333334,0.0860949088700004,0.0091293243333332,2.1504495650781947e-07,0.0073703516666666,3.786242641056914e-07,0.0040811466666666,1.566216247303192e-07,7367.404666666666,10.707341889251836,888.752,0.0,1481.254,0.0,9737.411666666669,10.707341889252358,43.23833333333334,0.0063508529610839,2.9810000000000003,0.0,4.968,0.0,51.187333333333335,0.0063508529610854,47.18266666666667,0.1472424304788967,35.029666666666664,0.0005773502691913,44.166,0.0,126.37866666666666,0.147242430478889,-0.4102754666666666,2.1894595984704528e-05,-0.2999112,1.4624294854797038e-05,0.1103642333333333,1.3478254090697612e-05,-0.3550933333333333,1.7361547550080074e-05,12270.260624666667,0.0274310845999989,177.07636233333332,0.0003928171754707,-10711.941435537768,1.3528353246166916e-05,-10708.868286539278,0.0,-3.073148998489463,1.3528353144500543e-05,-3.9815777387065063,0.0127643678062017,3.216159558731761,0.0090674155191186,0.0147712165434315,0.243993228719322,5.122178472491376,0.0014369495617527,0.0074599525429962,4.98904819388643e-07,0.0046681455591547,5.0057743759773113e-08,0.0028729013641684,5.5119050580102744e-08,-314.59328568720133,0.0001018448808991,2629.822092489788,0.0533926908930215,-20138.149530160805,0.1057011356189678,7110.992002593186,0.0523309440003485,-0.3080563524814608,5.167892831536631e-05,0.0114169204131409,1.2719831383162827e-05,0.3194732728946017,3.911960484170129e-05,8.693315018044167,3.003165298926667,[H][N][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring1][P],"InChI=1S/C8H4Br4N2/c1-2-13-7-5(11)3(9)4(10)6(12)8(7)14-2/h1H3,(H,13,14)",[H]n1c(C([H])([H])[H])nc2c(Br)c(Br)c(Br)c(Br)c21
659007,[H]n1c(C([H])([H])[H])nc2c(I)c(Cl)c(Cl)c(I)c21,451.7840994880002,0.0,18.0,0.0,14.0,0.0,6.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-41.78198454789334,6.959019225029775e-06,-37.656261145924,0.0,-4.125723401969334,6.9590192332656045e-06,-41.664740892761,8.366492827966261e-06,-41.72395044261666,7.591910927173886e-05,-3.8683333333333336,0.0268390263112006,-3.501,0.0149331845230678,-0.3203333333333333,0.1609979295933128,5.229,0.0010000000000003,13.195,0.0944404574321829,6.214000000000001,0.2494774538911281,-23.41733333333333,0.1345374792886112,0.3516666666666666,0.3541134469818017,-0.5033333333333335,1.7107806210421412,10.222,0.0510294032886906,0.0136353333333333,1.228589977710954e-06,0.0049286989999999,9.745034632965917e-07,0.0036225963333333,6.025780723968204e-07,7129.397333333334,12.06097016551037,888.752,0.0,1481.254,0.0,9499.403666666669,12.060524960934522,42.613,0.0101488915650925,2.9810000000000003,0.0,4.968,0.0,50.562000000000005,0.0101488915650921,45.26766666666666,0.1750266646352321,35.14933333333334,0.0005773502691882,44.20000000000001,0.0,124.617,0.1755648028506851,-0.4037930999999999,7.118988692239473e-06,-0.2883496666666665,8.059983457412509e-06,0.1154434,1.2413299319676634e-05,-0.3460714,4.457577817650056e-06,13198.715193666669,0.2988834343757375,186.43061733333332,0.0039664682443469,-1932.0032914398623,1.6850588522776712e-05,-1928.9297572285816,0.0,-3.073534211280503,1.6850588329700356e-05,-3.900988935945545,0.0264906723416416,-3.346950921403859,0.0161879433834105,-0.3170272727410787,0.1602427867644539,5.151510418975319,0.0020787499256593,0.0078767919652134,2.6649932888910872e-06,0.0049256708572269,8.880132939118313e-07,0.0030322686848871,6.484162782059298e-07,-112.9660948087684,0.0002378194064847,1509.6464547796195,0.0997750764969508,-5876.724852814325,0.1983149420138426,2548.05431488859,0.0987650232702526,-0.3023865343504913,2.3641817570581432e-05,0.0126679866242853,8.382257889663494e-06,0.3150545209747766,2.654137286314014e-05,8.573074592053038,3.1413765347600004,[H][N][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=N][C][=C][Branch1][C][I][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][I][=C][Ring1][#Branch2][Ring1][P],"InChI=1S/C8H4Cl2I2N2/c1-2-13-7-5(11)3(9)4(10)6(12)8(7)14-2/h1H3,(H,13,14)",[H]n1c(C([H])([H])[H])nc2c(I)c(Cl)c(Cl)c(I)c21
659131,[H]n1c2nc(C(F)(F)C(F)(F)C(F)(F)F)nc-2nc(Cl)c1Cl,355.9466489320001,0.0,22.0,0.0,21.0,0.0,13.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-71.553970731512,0.0002227666455555,-66.46358039956003,0.0,-5.09039033195197,0.0002227666455626,-71.43668391901167,0.0002054785188536,-71.503467704697,0.0003208409364906,7.631666666666668,1.0775009667435729,-1.1326666666666667,3.007075877548376,-2.808666666666667,2.403746312182992,8.834666666666665,0.1488164417439599,8.483333333333334,6.600038813017188,-5.124333333333333,6.680331902932169,-6.048666666666667,5.846599039897754,-11.128333333333332,1.8252710301030184,-0.917,1.3102686747381245,-2.434333333333333,2.0343609152098194,0.0232577499999999,0.0030132315521545,0.0038583373333333,0.0004614911954201,0.0035719519999999,0.0002742658491846,9930.708333333334,90.58767422410912,888.752,0.0,1481.254,0.0,12300.714666666669,90.58798785895094,60.75733333333333,0.087065109735954,2.9810000000000003,0.0,4.968,0.0,68.70633333333335,0.0870651097359531,62.178666666666665,0.9789077246264488,34.888,0.0554616984954502,43.492,0.0,140.55833333333334,1.0339256904310548,-0.4319297333333333,0.0016197946670282,-0.3635674333333332,0.001881409764866,0.0683622666666666,0.0003182761432047,-0.3977485333333333,0.0017482552168756,10153.807524,4.702052358193075,147.798812,0.0620749921224358,-2142.1472590340463,0.0036003658648558,-2138.2555537220765,0.0,-3.891705311970024,0.0036003658649585,5.764677528589863,1.049882699381512,-1.3505031678949866,2.923446227770468,-2.7730423063114658,2.136554392692123,7.225881987730934,0.1062761624790606,0.0228762415908342,0.003102022234052,0.0038571913599599,0.0004593048368313,0.003572490743863,0.0002597937763596,-143.00677973517233,0.0049599747274387,2112.722238738636,25.953990282367783,-7160.815707744211,51.89057913692693,3048.967574209505,25.94552751749328,-0.3461452821275128,0.0012369679450903,-0.0652610126440143,0.0016008526831739,0.2808842694834983,0.0003676779917692,7.643254210623268,1.860232983173332,[H][N][C][=N][C][Branch2][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][#C][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2][Cl],"InChI=1S/C8HCl2F7N4/c9-1-2(10)19-4-3(18-1)20-5(21-4)6(11,12)7(13,14)8(15,16)17/h(H,18,19,20,21)",[H]n1c2nc(C(F)(F)C(F)(F)C(F)(F)F)nc-2nc(Cl)c1Cl
659132,[H]n1nc(-c2nn([H])c(=S)o2)oc1=S,201.961917304,0.0,14.0,0.0,12.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.883547860147,0.0007184298138441,-32.211575300003986,0.0,-3.6719725601430064,0.0007184298138428,-35.797859189653,0.0007049081616736,-35.845338595981,0.0006068374635007,-0.0169999999999999,0.0338673884437521,-0.1466666666666667,4.026369622045812,-0.1396666666666665,4.103860296517577,3.8386666666666662,3.3191873001283514,-9.779333333333334,1.0670306149934654,6.894666666666667,10.656913827808374,5.897666666666666,2.0149070284589645,9.26,14.733527887101582,3.1613333333333333,10.351876754160733,3.882,1.0202372273152944,0.08467915,0.0224430582695964,0.0104124666666666,0.000583921930598,0.009215884,0.0002301407831328,4544.7863333333335,3.93185978047763,888.752,0.0,1481.254,0.0,6914.792333333334,3.93185978047763,30.165000000000003,0.0036055512754649,2.9810000000000003,0.0,4.968,0.0,38.114,0.0036055512754624,27.82166666666667,0.0397030645332763,30.309,0.1671436507917672,41.798,0.0,99.92900000000002,0.2061358775177185,-0.3848473666666667,0.0001408432580329,-0.3392820333333333,2.2530497849209052e-05,0.0455653333333333,0.0001269313725338,-0.3618432,0.0001573301306171,5376.1764220000005,0.1824728417715208,116.32744133333334,0.0029528268376749,-1318.5874026979873,0.000885900398112,-1316.1842661271844,0.0,-2.40313657080272,0.0008859003980135,-0.0149746375113546,0.0296644959175896,-0.1242550920840913,3.4428191594273017,-0.1206903468753287,3.507459752922244,3.280093834835844,2.8395385027279416,0.0754719291764672,0.0278206659758799,0.0104204550893874,0.000582570055074,0.0090687272571088,0.0001471040908031,-84.42100231631575,0.0002480489613925,831.1084985178946,1.4126783217355183,-3461.1460519187244,2.8378255176572607,1395.876533327378,1.4261618982782809,-0.3079557663020771,0.0012573764865417,-0.0271636720779504,0.0003676934583623,0.2807920942241267,0.0016237401482674,7.640745992770404,1.2398965114666658,[H][N][N][=C][Branch1][=C][C][=N][N][Branch1][C][H][C][=Branch1][C][=S][O][Ring1][#Branch1][O][C][Ring1][N][=S],"InChI=1S/C4H2N4O2S2/c11-3-7-5-1(9-3)2-6-8-4(12)10-2/h(H,7,11)(H,8,12)",[H]n1nc(-c2nn([H])c(=S)o2)oc1=S
659133,[H]n1nc(-c2nn([H])c(=S)s2)sc1=S,233.916230064,0.0,14.0,0.0,12.0,0.0,8.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-34.23482537055966,0.0018201341773353,-30.969275140055988,0.0,-3.2655502305036728,0.0018201341773344,-34.15373126138733,0.0017737837737465,-34.20389945341133,0.0017894163901668,-0.3803333333333333,0.3807011076071795,1.157333333333333,1.986375174364937,-1.8216666666666663,1.9372723952333943,2.608,2.2005706078197083,-23.398,1.8898462900458333,7.967666666666667,14.40594274365039,11.762,2.9501683002839005,5.564666666666667,1.3796044118997786,-0.2786666666666668,3.386999606337936,11.636333333333331,4.140985671713116,0.08206916,0.0045795792994553,0.0079224526666666,0.0001670237783201,0.0072228623333333,0.0001051092440574,5286.034,2.8550336250206927,888.752,0.0,1481.254,0.0,7656.040333333333,2.854535046786808,34.044666666666664,0.0159478316185412,2.9810000000000003,0.0,4.968,0.0,41.99366666666667,0.0159478316185372,32.51833333333334,0.0519647316295719,30.832000000000004,0.0190525588832604,42.237,0.0,105.58766666666668,0.0336501609703949,-0.3817320666666666,0.0003429220659761,-0.3348204333333333,4.70000354609878e-05,0.0469116333333332,0.0003885280084283,-0.3581071666666666,0.0002173490357312,8037.010416,1.4238829933735435,146.46058200000002,0.0063436362600613,-1964.439347809873,0.0043337404795357,-1962.1747643247809,0.0,-2.2645834850916344,0.0043337404791415,-0.2560770776080995,0.2602878957832417,0.7782684870644184,1.3386287391460736,-1.2287875587281494,1.304089549587335,1.7570151166384036,1.4837342488924934,0.0676891364359953,0.0170829363374135,0.007940444349491,0.0001671565799018,0.0070770581452048,3.615613950187518e-05,-109.86622068035,0.0001997026069234,1031.2734954679588,2.648753928881103,-4754.400805599605,5.224578085987259,1868.5598900121488,2.579987458773277,-0.3018067131663295,0.0015717809301938,-0.0362321347836767,4.404133569319376e-05,0.2655745783826526,0.0016115882072328,7.226656082201713,1.2765312192866656,[H][N][N][=C][Branch1][=C][C][=N][N][Branch1][C][H][C][=Branch1][C][=S][S][Ring1][#Branch1][S][C][Ring1][N][=S],"InChI=1S/C4H2N4S4/c9-3-7-5-1(11-3)2-6-8-4(10)12-2/h(H,7,9)(H,8,10)",[H]n1nc(-c2nn([H])c(=S)s2)sc1=S
659143,[H]n1nc(C([H])([H])[H])n(C([H])([H])[H])c1=O,113.05891184399998,0.0,15.0,0.0,8.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0,3.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-25.004580222502668,2.2642999803936014e-06,-21.512644267225,0.0,-3.49193595527767,2.2642999814788035e-06,-24.879117819675667,3.156648638794327e-06,-24.920289042969,1.8937671529862088e-05,3.4796666666666667,0.023459184413217,1.9086666666666667,0.010785793124909,0.2473333333333333,0.2889365558965035,3.983333333333333,0.0020816659994661,-10.842333333333334,0.4327728426476559,3.0843333333333334,0.1090061160363644,7.2393333333333345,0.0113724814061546,-2.0563333333333333,1.4266889406360914,0.0769999999999999,0.2453100079491254,3.6026666666666665,0.4446822835838338,0.1160720333333333,3.970306453359998e-06,0.0726916733333333,4.635216643624205e-06,0.0454626599999999,1.4728543716179172e-06,3254.061,3.6616460779274473,888.752,0.0,1481.254,0.0,5624.067,3.661646077927226,22.652666666666665,0.0051316014394472,2.9810000000000003,0.0,4.968,0.0,30.60166666666667,0.0051316014394472,18.75133333333333,0.0418847625435963,27.834,0.0,40.067,0.0,86.652,0.0424617474911301,-0.3830826,9.681425514856648e-06,-0.2161639666666666,7.64220736002284e-06,0.1669186333333333,1.5981969006763906e-05,-0.2996233,3.4655446902362373e-06,2338.8612316666668,0.0083379368152977,72.99538066666666,0.00015886262408,-395.7183866609757,9.130100455522416e-07,-393.2537766694541,0.0,-2.4646099915215323,9.13010046445324e-07,2.8782539244444982,0.0170199095862779,1.7528436366653128,0.0085369466308574,0.1884745795785547,0.2381105726151143,3.3808823643150974,0.0021360136364815,0.107584046405956,1.1229135517709165e-05,0.0637179059886183,6.685960273316079e-06,0.0406284746711508,1.1457096882402064e-06,-37.110814461607866,5.8900837481095806e-05,385.170107177441,0.0041806015365303,-1300.07431305483,0.0082381374409307,556.3035706011584,0.0040490757583209,-0.296661360997428,7.38919102456257e-06,0.0982308533382322,1.2917400504453732e-05,0.3948922143356603,1.1224209614410862e-05,10.74557000117339,4.542089699086667,[H][N][N][=C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][N][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][C][Ring1][=N][=O],"InChI=1S/C4H7N3O/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)",[H]n1nc(C([H])([H])[H])n(C([H])([H])[H])c1=O
659144,[H]n1nc(C([H])([H])c2nn([H])c(=S)o2)oc1=S,215.977567368,0.0,17.0,0.0,13.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-39.056606906314,3.2638924926052945e-05,-34.791837199240994,0.0,-4.264769707073005,3.2638924927496086e-05,-38.941806206959335,7.16830694471519e-05,-38.992979922589335,0.0004677286425568,-1.2533333333333332,1.3992970854444502,-1.038,4.321592761933961,-2.618,1.980743294826465,5.035333333333334,0.8847057891374592,-15.280333333333331,23.59255699014699,8.413,13.931170123144716,2.521333333333333,8.35566815600843,-1.4166666666666667,9.281846278264544,-1.0093333333333334,4.9741970541317855,12.759,16.099056463035343,0.0547265533333333,0.0140846069703784,0.0091718739999999,0.0011052102371119,0.0085068619999999,0.0009952656525511,5462.138666666667,10.412121605769713,888.752,0.0,1481.254,0.0,7832.144666666667,10.412121605770258,35.19833333333333,0.0288848287745229,2.9810000000000003,0.0,4.968,0.0,43.147333333333336,0.0288848287745229,33.82866666666667,0.1100060604391094,31.877666666666663,0.7464303941650108,41.998000000000005,0.0,107.70433333333334,0.842856057303578,-0.3756548,0.0001941703118398,-0.2841759666666666,0.0035275066269722,0.0914788666666666,0.0033354005131817,-0.3299153333333333,0.0018598880862388,6541.335764333334,0.1936301669946465,127.50401766666666,0.0037204287835429,-1357.8763126479628,0.0003229552429124,-1354.9873511298044,0.0,-2.8889615181583395,0.0003229552427994,-1.0571338356634472,1.171823810602912,-0.788715968631409,3.426875403798932,-1.7214250936651558,1.7180448367847974,3.8951663567096726,0.6034952244755112,0.0446210328166002,0.0124886502112869,0.0091690294481242,0.0011116640295545,0.0081739117904005,0.0007737753666709,-88.61685263865292,0.001060524901813,940.5852201365082,6.644218522075969,-3732.390053217525,13.295532480576956,1522.5533221812384,6.649994440027744,-0.310070163610628,0.0006918380019782,0.0340245867996339,0.0028456364489293,0.344094750410262,0.0023651940499764,9.363299891313805,2.489268032413333,[H][N][N][=C][Branch2][Ring1][Branch1][C][Branch1][C][H][Branch1][C][H][C][=N][N][Branch1][C][H][C][=Branch1][C][=S][O][Ring1][#Branch1][O][C][Ring1][#C][=S],"InChI=1S/C5H4N4O2S2/c12-4-8-6-2(10-4)1-3-7-9-5(13)11-3/h1H2,(H,8,12)(H,9,13)",[H]n1nc(C([H])([H])c2nn([H])c(=S)o2)oc1=S
659145,[H]n1nc(C([H])([H])c2nn([H])c(=S)s2)sc1=S,247.931880128,0.0,17.0,0.0,13.0,0.0,8.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,6.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-37.40122781991667,4.396108148453594e-06,-33.549537039292986,0.0,-3.851690780623675,4.3961081567376925e-06,-37.29109325523466,1.1795012512079334e-05,-37.34514774828,3.817507555254743e-05,0.8196666666666667,1.4660192131528609,-2.1213333333333333,0.9281122417753864,-1.145333333333333,3.08006125480214,3.847,0.1750171420175749,-29.863333333333333,3.696711556685663,-10.768,9.388496578260014,15.894666666666666,4.717437899255626,-0.6270000000000001,11.830246869782558,-1.243666666666667,6.824763756595048,13.968333333333334,2.496308741588935,0.0496093766666666,0.0007511026607816,0.0067882486666666,5.786743898195004e-05,0.0063403976666665,4.27623394394052e-05,6181.952,5.557961586768768,888.752,0.0,1481.254,0.0,8551.958333333334,5.557692446809417,39.102,0.0065574385242999,2.9810000000000003,0.0,4.968,0.0,47.051,0.006557438524304,38.365,0.1052758281848256,32.99166666666667,0.0005773502691887,42.411,0.0,113.767,0.1052758281848109,-0.3742517666666666,3.043227453434221e-05,-0.2980719,0.0002564310628608,0.0761798666666666,0.0002319177081064,-0.3361618333333333,0.0001410158265349,9450.926815666668,0.1194584463424792,157.68860199999995,0.0007862232507331,-2003.7198472020723,3.9379543582676914e-05,-2000.9778493274007,0.0,-2.741997874671673,3.937954399069906e-05,0.5568965626104889,0.720936214671193,-2.0547479277640366,0.714828626865479,-0.8938753206511457,2.186015026240515,3.032441875116087,0.111977555226595,0.044822758730882,0.0007494008453308,0.0067699087012194,5.446444167886292e-05,0.0062708411647931,3.760665972013722e-05,-114.0603203022604,0.0003374752780373,1141.966663434947,1.10872283022721,-5028.137349011133,2.2142165012244046,1996.519469363344,1.1057806901964249,-0.3018728613334236,0.0001621807226082,0.0084756238364436,0.0001988066454431,0.3103484851698674,3.769893337446025e-05,8.44501676935133,2.0729608238133315,[H][N][N][=C][Branch2][Ring1][Branch1][C][Branch1][C][H][Branch1][C][H][C][=N][N][Branch1][C][H][C][=Branch1][C][=S][S][Ring1][#Branch1][S][C][Ring1][#C][=S],"InChI=1S/C5H4N4S4/c10-4-8-6-2(12-4)1-3-7-9-5(11)13-3/h1H2,(H,8,10)(H,9,11)",[H]n1nc(C([H])([H])c2nn([H])c(=S)s2)sc1=S
659160,[H]n1nnc2c(Br)c(Br)c(Br)c(Br)c21,430.69039543200006,0.0,14.0,0.0,13.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-38.42895112969867,1.2700169276923266e-06,-35.164090960899,0.0,-3.264860168799669,1.2700169277345383e-06,-38.35330039193133,2.797397054789204e-06,-38.408869050352,2.915290196355525e-06,2.7736666666666667,0.0011547005383791,2.615333333333333,0.0046188021535172,0.0276666666666666,0.0132790561913613,3.812,0.0026457513110645,-5.168666666666667,0.0119303534454493,7.685666666666666,0.0153731367434672,-11.109666666666667,0.0178978583448774,1.3323333333333334,0.1366394281799121,-1.8663333333333332,0.1177808699803721,16.278333333333332,0.0276103845198394,0.0118266866666666,3.175426480542863e-07,0.0073731469999999,1.1832987787837837e-06,0.0045417016666666,4.86659360675816e-07,6055.062999999999,0.469910629800396,888.752,0.0,1481.254,0.0,8425.069333333333,0.470319395021143,36.00933333333334,0.0028867513459506,2.9810000000000003,0.0,4.968,0.0,43.958333333333336,0.0028867513459506,38.21033333333333,0.0028867513459506,34.66566666666666,0.0005773502691913,44.078,0.0,116.95433333333334,0.0028867513459557,-0.4256824666666667,5.828664798461668e-06,-0.3301551666666666,3.689625093860324e-06,0.0955272666666666,8.95004655485288e-06,-0.3779188333333333,1.9399312702430108e-06,10213.348788,0.005193423822246,161.98753933333333,0.0001942481231082,-10688.626977675189,8.329845778348109e-06,-10686.287025935631,0.0,-2.339951739554332,8.329847336473098e-06,0.0859256080083714,0.0015395872759631,3.0859353859585785,0.0009406017314367,0.1692223796338557,0.0114316453362413,3.091780371178356,0.0002957327163687,0.0085472572279898,1.4365643957735351e-06,0.0073937805615056,1.2188576729304992e-06,0.0039643941994591,3.339038265492264e-07,-311.22602915358624,0.000248809898752,2467.51263713538,0.1350778171678978,-19781.776330062592,0.2698492608846761,6936.872591673656,0.1350252679310043,-0.3259064589057008,9.617964948585518e-06,-0.0182133983600064,3.191608714458062e-06,0.3076930605456944,6.869678680154197e-06,8.372758947733109,2.599430664173332,[H][N][N][=N][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][#Branch2][Ring1][=N],"InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)",[H]n1nnc2c(Br)c(Br)c(Br)c(Br)c21
659161,[H]n1nnc2c(Cl)c(Cl)c(Cl)c(Cl)c21,254.892457752,0.0,14.0,0.0,13.0,0.0,7.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,-40.316894526447335,7.441272287788316e-07,-36.90083401580699,0.0,-3.41606051064034,7.441272275437719e-07,-40.23996992562067,1.984626659468973e-06,-40.29112148177166,1.4320856845376486e-06,-1.164,0.0,2.814666666666667,0.0011547005383793,0.1356666666666666,0.0092915732431775,3.0483333333333333,0.0015275252316517,0.5736666666666667,0.0051316014394469,-9.18,0.0051961524227068,-5.553999999999999,0.0185202591774519,-0.5323333333333333,0.0551845388975329,-0.657,0.0844807670419724,4.980333333333333,0.0135030860670196,0.01895149,9.60624796680365e-07,0.0172369033333333,2.5112214823351883e-06,0.009026791,7.082887829134459e-07,5384.467666666666,1.0348238175334243,888.752,0.0,1481.254,0.0,7754.473999999999,1.03458010806364,34.44566666666667,0.0055075705472838,2.9810000000000003,0.0,4.968,0.0,42.395,0.0051961524227068,32.47566666666666,0.007234178138071,32.671,0.0,42.511,0.0,107.65766666666669,0.0072341781380636,-0.4127726333333333,1.4558960585581625e-05,-0.3093257333333333,6.423654204032763e-06,0.1034469,2.088133137517723e-05,-0.3610492,4.203569911409825e-06,7515.260736,0.0227393709677354,135.47373266666668,0.0002817735497468,-2233.232360131592,1.6293300683493554e-05,-2230.812937904549,0.0,-2.419422227041802,1.629330038393456e-05,-0.8831602385536019,0.0010523651778566,2.972127554346887,0.0028642983891958,0.1471409874945914,0.0096429196815171,3.104066389331282,0.0026623711085581,0.017581929346096,2.757593002887554e-06,0.01661085240612,8.655262853763494e-07,0.0085413033302297,5.759295113524631e-07,-119.9890638454561,0.0001601852269128,1198.5060760661245,0.037700016396877,-5457.85348083286,0.0752429899077114,2146.112264669204,0.0377173464698104,-0.3271174741837426,3.3284581900194305e-05,-0.0148477252798088,1.2432065525348425e-06,0.3122697489039337,3.37259259970026e-05,8.497297045324503,2.8149349746600003,[H][N][N][=N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][=N],"InChI=1S/C6HCl4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)",[H]n1nnc2c(Cl)c(Cl)c(Cl)c(Cl)c21
659164,[H]n1nnnc1-c1nn([H])c(C([H])([H])[H])c1F,168.05597238,0.0,17.0,0.0,12.0,0.0,7.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,4.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,-35.47872117852666,0.001163132462002,-31.188180608417,0.0,-4.290540570109669,0.0011631324620045,-35.352609984721,0.0011403892787506,-35.40007645845867,0.0010868811040256,-7.892333333333333,0.6541378549918455,0.4916666666666665,4.405769096688265,-0.2366666666666666,0.2118025810355797,8.704666666666666,0.316389527850296,-8.396333333333333,1.6319026727514518,-7.083333333333335,13.338907538975349,-0.0726666666666667,0.5860941335087166,-2.776666666666667,0.9028700534037736,0.0426666666666666,1.9145036780673297,8.469,1.058999055712516,0.08542411,0.0002012856636723,0.0200349233333333,0.0002043249476528,0.01627859,0.0001284499404437,4544.314666666666,12.206443598908717,888.752,0.0,1481.254,0.0,6914.321,12.205877969240388,30.304666666666662,0.0055075705472856,2.9810000000000003,0.0,4.968,0.0,38.25366666666667,0.0055075705472826,28.214,0.1290465032459243,30.439000000000004,0.0155884572681204,41.248000000000005,0.0,99.902,0.1135781669160041,-0.3851892999999999,0.0007624487720496,-0.2785084666666666,0.0003823500795519,0.1066808333333333,0.0003803906062632,-0.3318488666666666,0.0005724086768501,4103.991396,2.0368854475541625,97.70564333333334,0.027017105865236,-621.1540355113157,0.0022492581275282,-618.2519325007164,0.0,-2.9021030105992622,0.0022492581274871,-8.035842975939987,0.6166417657387834,-0.125482040403702,4.310537498652829,-0.2374322181634616,0.1860314561089361,8.792645505057811,0.0020081739328819,0.0809792321214804,0.0015105199205737,0.0177624188404634,6.503113860218479e-05,0.0148068149973653,0.0001017638522867,-56.24881180812983,0.000375914965097,682.9124420471975,1.1903948660688417,-2200.140856192628,2.2147114115168183,952.3312329011148,1.0263182145010172,-0.339478449127629,0.0010583008067489,0.0238815430650991,0.0013417415798721,0.3633599921927282,0.0024000383398889,9.887534091553206,2.9029348281666656,[H][N][N][=N][N][=C][Ring1][Branch1][C][=N][N][Branch1][C][H][C][Branch1][=Branch2][C][Branch1][C][H][Branch1][C][H][H][=C][Ring1][#Branch2][F],"InChI=1S/C5H5FN6/c1-2-3(6)4(8-7-2)5-9-11-12-10-5/h1H3,(H,7,8)(H,9,10,11,12)",[H]n1nnnc1-c1nn([H])c(C([H])([H])[H])c1F