Search is not available for this dataset
Internal_ID
stringlengths 4
7
| Vendor_ID
stringlengths 6
16
| SMILES
stringlengths 16
140
| CollectionName
stringclasses 5
values | log_hlm
float64 0.68
3.37
⌀ | log_mdr1_mdck_er
float64 -1.16
2.73
⌀ | log_solubility
float64 -1
2.18
⌀ | log_plasma_protein_binding_human
float64 -1.59
2
⌀ | log_plasma_protein_binding_rat
float64 -1.64
2
⌀ | log_rlm
float64 1.03
3.97
⌀ | id
stringlengths 12
12
| inchikey
stringlengths 27
27
| smiles
stringlengths 16
141
| scaffold
stringlengths 7
135
⌀ | mwt
float64 150
1.1k
| clogp
float64 -1.98
9.01
| tpsa
float64 3.24
259
| is_train
bool 2
classes | is_test
bool 2
classes | is_validation
bool 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mol3401 | 3377659 | Fc1cccc(Oc2nnnn2-c2ccccc2)c1 | emolecules | null | null | 1.116276 | null | null | null | SCB-17798899 | RNDGZIILKICTIR-UHFFFAOYSA-N | Fc1cccc(Oc2nnnn2-c2ccccc2)c1 | c1ccc(Oc2nnnn2-c2ccccc2)cc1 | 256.076039 | 2.5937 | 52.83 | true | false | false |
Mol3402 | 1333984 | CCCc1n[nH]c2c1C(C1CC=CCC1)C(C#N)=C(N)O2 | emolecules | null | null | 0.487138 | null | null | null | SCB-62451313 | QJOIOHIELFOAGM-UHFFFAOYSA-N | CCCc1n[nH]c2c1C(C1CC=CCC1)C(C#N)=C(N)O2 | C1=CCC(C2C=COc3[nH]ncc32)CC1 | 284.163711 | 2.88838 | 87.72 | true | false | false |
Mol3403 | 42657149 | CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1 | emolecules | null | null | -0.180456 | null | null | null | SCB-10477996 | HOUXYJOXPAQDMI-UHFFFAOYSA-N | CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1 | C1=NC(Nc2ncc3ccccc3n2)=NCC1 | 281.164046 | 3.34932 | 62.53 | true | false | false |
Mol3404 | 20778695 | CCc1cc2c(=O)[nH]c(-c3ccccn3)nc2s1 | emolecules | null | null | 1.689886 | null | null | null | SCB-95574323 | CREYUURVAPLCCE-UHFFFAOYSA-N | CCc1cc2c(=O)[nH]c(-c3ccccn3)nc2s1 | O=c1[nH]c(-c2ccccn2)nc2sccc12 | 257.062283 | 2.609 | 58.64 | true | false | false |
Mol3405 | 2495613 | c1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1 | emolecules | null | null | -0.769551 | null | null | null | SCB-50940543 | QWDQVKSUZARILI-UHFFFAOYSA-N | c1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1 | c1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1 | 312.101111 | 4.2045 | 56.22 | true | false | false |
Mol3406 | 1292330 | CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1 | emolecules | null | null | 0.273001 | null | null | null | SCB-24959266 | ZCODHUILFDVDJC-UHFFFAOYSA-N | CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1 | O=C1NC=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)N1 | 366.121572 | 2.7866 | 85.89 | true | false | false |
Mol3407 | 3530273 | O=C(c1cc(Oc2cccc(F)c2)nc2ccccc12)N1CCOCC1 | emolecules | null | null | 1.206556 | null | null | null | SCB-65100958 | ZVXUGWURPDLXEU-UHFFFAOYSA-N | O=C(c1cc(Oc2cccc(F)c2)nc2ccccc12)N1CCOCC1 | O=C(c1cc(Oc2ccccc2)nc2ccccc12)N1CCOCC1 | 352.122321 | 3.6386 | 51.66 | true | false | false |
Mol3408 | 49332450 | Cc1c(Nc2ccc3nccnc3n2)cnn1C | emolecules | null | null | 1.501333 | null | null | null | SCB-87075444 | DBASTTBUFJZBDX-UHFFFAOYSA-N | Cc1c(Nc2ccc3nccnc3n2)cnn1C | c1cnc2nc(Nc3cn[nH]c3)ccc2n1 | 240.112344 | 1.81032 | 68.52 | true | false | false |
Mol3409 | 36916701 | Cc1ccc2c(CC(=O)N(C)CC(N)=O)coc2c1C | emolecules | null | null | 1.54295 | null | null | null | SCB-26475754 | DQFVXVAUWNHGOS-UHFFFAOYSA-N | Cc1ccc2c(CC(=O)N(C)CC(N)=O)coc2c1C | c1ccc2occc2c1 | 274.131742 | 1.53584 | 76.54 | true | false | false |
Mol3410 | 338364 | O=C(NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12)c1cccs1 | emolecules | null | null | 1.816241 | null | null | null | SCB-50830210 | AFTDFKFHTBZELT-UHFFFAOYSA-N | O=C(NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12)c1cccs1 | O=C(NCCc1c[nH]c2cccc(C3CCOCC3)c12)c1cccs1 | 370.135114 | 3.1999 | 74.35 | true | false | false |
Mol3411 | 32103272 | O=C(CCCNC(=O)NC1CCCCC1)Nc1cc(C2CC2)n[nH]1 | emolecules | null | null | 1.64197 | null | null | null | SCB-15828676 | VWHSPHXYEZFRBM-UHFFFAOYSA-N | O=C(CCCNC(=O)NC1CCCCC1)Nc1cc(C2CC2)n[nH]1 | O=C(CCCNC(=O)NC1CCCCC1)Nc1cc(C2CC2)n[nH]1 | 333.216475 | 2.6377 | 98.91 | true | false | false |
Mol3412 | 30032301 | Cn1cc(C(=O)O)c(-c2cccnc2)n1 | emolecules | null | null | 1.610873 | null | null | null | SCB-17019930 | UWNLVSVYDLBPRD-UHFFFAOYSA-N | Cn1cc(C(=O)O)c(-c2cccnc2)n1 | c1cncc(-c2cc[nH]n2)c1 | 203.069477 | 1.1803 | 68.01 | true | false | false |
Mol3413 | 25833741 | COc1cccc(/C=C2/N=C(c3ccccc3C)NC2=O)c1OC | emolecules | null | null | -0.455932 | null | null | null | SCB-50130424 | INYJQUXHCHWYJV-RVDMUPIBSA-N | COc1cccc(/C=C2/N=C(c3ccccc3C)NC2=O)c1OC | O=C1NC(c2ccccc2)=N/C1=C/c1ccccc1 | 322.131742 | 2.92972 | 59.92 | true | false | false |
Mol3414 | 3139222 | O=C(CN1C(=O)CCC1=O)Nc1ccc(F)c(F)c1F | emolecules | null | null | 1.69897 | null | null | null | SCB-10067845 | AOAYQSHXYZSCMF-UHFFFAOYSA-N | O=C(CN1C(=O)CCC1=O)Nc1ccc(F)c(F)c1F | O=C(CN1C(=O)CCC1=O)Nc1ccccc1 | 286.056527 | 1.1914 | 66.48 | true | false | false |
Mol3415 | 32429346 | Cc1cccc(Cl)c1-n1c(C)n[nH]c1=O | emolecules | null | null | 1.207634 | null | null | null | SCB-44370687 | GEMGMPVXHMDTIP-UHFFFAOYSA-N | Cc1cccc(Cl)c1-n1c(C)n[nH]c1=O | O=c1[nH]ncn1-c1ccccc1 | 223.05124 | 1.83084 | 50.68 | true | false | false |
Mol3416 | 30548893 | COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2 | emolecules | null | null | 1.605089 | null | null | null | SCB-51100765 | ZQKOYKRWNALQKQ-UHFFFAOYSA-N | COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2 | O=C1Cc2ccccc2C(=O)N1c1ccccc1 | 297.100108 | 2.4333 | 55.84 | true | false | false |
Mol3417 | 31360193 | CC(C)CC(=O)Nc1ccc(Cl)c(C#N)c1 | emolecules | null | null | 1.381837 | null | null | null | SCB-92561054 | MKXNIUMHRIXHGU-UHFFFAOYSA-N | CC(C)CC(=O)Nc1ccc(Cl)c(C#N)c1 | c1ccccc1 | 236.071641 | 3.19628 | 52.89 | true | false | false |
Mol3418 | 45755935 | Cc1ccc(C)n1-c1ccc(CNS(C)(=O)=O)cc1 | emolecules | null | null | 1.383815 | null | null | null | SCB-91038681 | SZTGBXSHRJUONS-UHFFFAOYSA-N | Cc1ccc(C)n1-c1ccc(CNS(C)(=O)=O)cc1 | c1ccc(-n2cccc2)cc1 | 278.108899 | 2.14334 | 51.1 | true | false | false |
Mol3419 | 32176507 | C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1 | emolecules | null | null | -0.39794 | null | null | null | SCB-56193708 | KIISCIGBPUVZBF-UHFFFAOYSA-N | C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1 | c1ccc(Sc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1 | 480.149908 | 4.9011 | 73.39 | true | false | false |
Mol3420 | 1542031 | COc1ccc(Nc2nc3ccccc3c3nncn23)cc1 | emolecules | null | null | -0.853872 | null | null | null | SCB-94029876 | CHKDIZSSMXPENN-UHFFFAOYSA-N | COc1ccc(Nc2nc3ccccc3c3nncn23)cc1 | c1ccc(Nc2nc3ccccc3c3nncn23)cc1 | 291.11201 | 3.0297 | 64.34 | true | false | false |
Mol3421 | 2872152 | Cc1noc2nc(-c3ccccc3F)cc(C(=O)O)c12 | emolecules | null | null | 1.592288 | null | null | null | SCB-56350615 | IJMWBNISVRNBPD-UHFFFAOYSA-N | Cc1noc2nc(-c3ccccc3F)cc(C(=O)O)c12 | c1ccc(-c2ccc3cnoc3n2)cc1 | 272.05972 | 3.03552 | 76.22 | true | false | false |
Mol3422 | 13192839 | OC(CNCc1ccc(OCc2cccs2)cc1)c1ccccc1 | emolecules | null | null | 1.632862 | null | null | null | SCB-45719429 | KJAXDZIHVZMEGA-UHFFFAOYSA-N | OC(CNCc1ccc(OCc2cccs2)cc1)c1ccccc1 | c1ccc(CCNCc2ccc(OCc3cccs3)cc2)cc1 | 339.1293 | 4.1503 | 41.49 | true | false | false |
Mol3423 | LN00222715 | O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | labnetworkBB | null | null | 1.773786 | null | null | null | SCB-10764059 | WIIZWVCIJKGZOK-UHFFFAOYSA-N | O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | c1ccccc1 | 322.012327 | 0.909 | 112.7 | true | false | false |
Mol3424 | 30765739 | COc1ccc(-c2nnc(NC(=O)c3ccc4ccccc4c3)o2)cc1OC | emolecules | null | null | -0.568636 | null | null | null | SCB-81058943 | KIGMIZDKWKULMQ-UHFFFAOYSA-N | COc1ccc(-c2nnc(NC(=O)c3ccc4ccccc4c3)o2)cc1OC | O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1 | 375.121906 | 4.1593 | 86.48 | true | false | false |
Mol3425 | 6669977 | COc1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccc(C)o3)cc2)c1 | emolecules | null | null | -0.39794 | null | null | null | SCB-10214094 | UGCPEKSVINJFFC-UHFFFAOYSA-N | COc1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccc(C)o3)cc2)c1 | O=C(Nc1ccc(-c2ccco2)cc1)c1ncoc1-c1ccccc1 | 374.126657 | 5.17092 | 77.5 | true | false | false |
Mol3426 | 49157678 | Cc1nnc(-c2ccccc2-c2c[nH]nc2C)s1 | emolecules | null | null | 1.490239 | null | null | null | SCB-86385454 | UKTGGWKOFADYGQ-UHFFFAOYSA-N | Cc1nnc(-c2ccccc2-c2c[nH]nc2C)s1 | c1ccc(-c2nncs2)c(-c2cn[nH]c2)c1 | 256.078267 | 3.21204 | 54.46 | true | false | false |
Mol3427 | 2020320 | NC(=O)c1sc2cc(F)ccc2c1Cl | emolecules | null | null | -0.30103 | null | null | null | SCB-55365420 | SVVHNBAZLSIIIR-UHFFFAOYSA-N | NC(=O)c1sc2cc(F)ccc2c1Cl | c1ccc2sccc2c1 | 228.976441 | 2.7927 | 43.09 | true | false | false |
Mol3428 | 49839446 | c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1 | emolecules | null | null | -1 | null | null | null | SCB-73999730 | XSMSNFMDVXXHGJ-UHFFFAOYSA-N | c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1 | c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1 | 411.180758 | 3.8528 | 83.37 | true | false | false |
Mol3429 | 28294719 | Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] | emolecules | null | null | 1.476397 | null | null | null | SCB-11065084 | NDFXSHIIGXVOKT-UHFFFAOYSA-N | Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] | c1ccc(-c2nc(NCCNc3ccccn3)ncc2-c2ncc[nH]2)cc1 | 485.088226 | 4.2499 | 160.57 | true | false | false |
Mol3430 | 49975424 | CN(C)S(=O)(=O)Nc1ccc2sncc2c1 | emolecules | null | null | 1.729165 | null | null | null | SCB-10089342 | IDDQZMNDHVXKHA-UHFFFAOYSA-N | CN(C)S(=O)(=O)Nc1ccc2sncc2c1 | c1ccc2sncc2c1 | 257.029269 | 1.5146 | 62.3 | true | false | false |
Mol3431 | 48802389 | O=S(=O)(NCC1C2CC3CC(C2)CC1C3)C1CCOCC1 | emolecules | null | null | 1.765072 | null | null | null | SCB-84607141 | YIOKMADCGXLWHL-UHFFFAOYSA-N | O=S(=O)(NCC1C2CC3CC(C2)CC1C3)C1CCOCC1 | O=S(=O)(NCC1C2CC3CC(C2)CC1C3)C1CCOCC1 | 313.171165 | 2.1571 | 55.4 | true | false | false |
Mol3432 | 31413760 | N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl | emolecules | null | null | 1.495544 | null | null | null | SCB-86826976 | MDQKYGOECVSPIW-UHFFFAOYSA-N | N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl | c1ccccc1 | 245.915446 | 3.09576 | 67.81 | true | false | false |
Mol3433 | 2792914 | N#Cc1cc(-c2ccccc2)sc1N | emolecules | null | null | 0.477121 | null | null | null | SCB-88926225 | WEAZGHUZIQFNLY-UHFFFAOYSA-N | N#Cc1cc(-c2ccccc2)sc1N | c1ccc(-c2cccs2)cc1 | 200.040819 | 2.86898 | 49.81 | true | false | false |
Mol3434 | 17654574 | CCC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12 | emolecules | null | null | 1.726075 | null | null | null | SCB-30719583 | BOOJGKKJOSMTNP-UHFFFAOYSA-N | CCC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12 | C1=Nc2c(cnn2-c2ccccc2)C2=NCCCN12 | 313.109423 | 3.4316 | 45.78 | true | false | false |
Mol3435 | 36983036 | COc1ccc(CN(C)C(=O)C2(C#N)CCC2)cc1 | emolecules | null | null | 1.752663 | null | null | null | SCB-46015268 | RHLXNESHWJVPPZ-UHFFFAOYSA-N | COc1ccc(CN(C)C(=O)C2(C#N)CCC2)cc1 | O=C(NCc1ccccc1)C1CCC1 | 258.136828 | 2.34748 | 53.33 | true | false | false |
Mol3436 | 2332042 | COc1nc(C#N)c(N2CCOCC2)o1 | emolecules | null | null | 1.647481 | null | null | null | SCB-62277390 | FIRNEPFBYSKBQD-UHFFFAOYSA-N | COc1nc(C#N)c(N2CCOCC2)o1 | c1ncc(N2CCOCC2)o1 | 209.080041 | 0.39148 | 71.52 | true | false | false |
Mol3437 | 302078489 | CNCC(=O)Nc1cc(Cl)c(OCCOC)c(Cl)c1 | emolecules | null | null | 1.941014 | null | null | null | SCB-32405979 | CICYCTIQKAYTEL-UHFFFAOYSA-N | CNCC(=O)Nc1cc(Cl)c(OCCOC)c(Cl)c1 | c1ccccc1 | 306.053798 | 2.1765 | 59.59 | true | false | false |
Mol3438 | 2067340 | O=c1c(N2CCCC2)c(Cl)cnn1-c1ccccc1 | emolecules | null | null | 1.233757 | null | null | null | SCB-10617537 | LVQAIVNOVHHGGQ-UHFFFAOYSA-N | O=c1c(N2CCCC2)c(Cl)cnn1-c1ccccc1 | O=c1c(N2CCCC2)ccnn1-c1ccccc1 | 275.08254 | 2.4861 | 38.13 | true | false | false |
Mol3439 | 833873 | c1ccc2[nH]c(C3CCNCC3)nc2c1 | emolecules | null | null | 1.750354 | null | null | null | SCB-70838697 | HBOGHPAOOWUTLB-UHFFFAOYSA-N | c1ccc2[nH]c(C3CCNCC3)nc2c1 | c1ccc2[nH]c(C3CCNCC3)nc2c1 | 201.126597 | 2.0299 | 40.71 | true | false | false |
Mol3440 | Z2736610334 | Cc1ccc(F)c(N(C#N)Cc2nnc(C)o2)c1 | enamineHTS | null | null | 1.64914 | null | null | null | SCB-73374544 | OLCBVMFNLINBQK-UHFFFAOYSA-N | Cc1ccc(F)c(N(C#N)Cc2nnc(C)o2)c1 | c1ccc(NCc2nnco2)cc1 | 246.091689 | 2.31322 | 65.95 | true | false | false |
Mol3441 | 33313401 | Cc1cc(NC(=O)CN(C)c2c(F)cccc2F)on1 | emolecules | null | null | 1.841359 | null | null | null | SCB-10863274 | JXVIAFGBVCWQTO-UHFFFAOYSA-N | Cc1cc(NC(=O)CN(C)c2c(F)cccc2F)on1 | O=C(CNc1ccccc1)Nc1ccno1 | 281.097583 | 2.33612 | 58.37 | true | false | false |
Mol3442 | 18904582 | NC(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1 | emolecules | null | null | 1.613313 | null | null | null | SCB-44853549 | STCJKAQAKPRTOJ-UHFFFAOYSA-N | NC(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1 | c1ccc(-c2cscn2)cc1 | 285.973439 | 3.1447 | 55.98 | true | false | false |
Mol3443 | 300466171 | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 | emolecules | null | null | -0.69897 | null | null | null | SCB-49330979 | BLQYVHBZHAISJM-CMDGGOBGSA-N | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 | C(=C/c1nc(Nc2cc[nH]n2)cc(N2CCNCC2)n1)\c1ccccc1 | 375.217144 | 3.17392 | 72.97 | true | false | false |
Mol3444 | 29272010 | COc1cc(OC)cc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)c1 | emolecules | null | null | -0.408935 | null | null | null | SCB-16430356 | FPJRTUNZCGUYAI-UHFFFAOYSA-N | COc1cc(OC)cc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)c1 | O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1 | 368.083078 | 3.972 | 69.68 | true | false | false |
Mol3445 | 32124735 | Cn1cc(-c2nc(C(=O)Nc3cccnc3-n3cncn3)cs2)cn1 | emolecules | null | null | 0.282169 | null | null | null | SCB-73311590 | AEVZNRATFQWBDR-UHFFFAOYSA-N | Cn1cc(-c2nc(C(=O)Nc3cccnc3-n3cncn3)cs2)cn1 | O=C(Nc1cccnc1-n1cncn1)c1csc(-c2cn[nH]c2)n1 | 352.085478 | 1.7716 | 103.41 | true | false | false |
Mol3446 | 36290020 | CN(C)CCn1ccc2cc(NC(=O)c3ccc(=O)[nH]n3)ccc21 | emolecules | null | null | 1.728435 | null | null | null | SCB-84436737 | UMOPGCCUZUDUMT-UHFFFAOYSA-N | CN(C)CCn1ccc2cc(NC(=O)c3ccc(=O)[nH]n3)ccc21 | O=C(Nc1ccc2[nH]ccc2c1)c1ccc(=O)[nH]n1 | 325.153875 | 1.5385 | 83.02 | true | false | false |
Mol3447 | 3184655 | CCC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3ccccc3OC)cc2)cc1 | emolecules | null | null | -0.366532 | null | null | null | SCB-98879835 | VKLWLMWIKWJSAI-UHFFFAOYSA-N | CCC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3ccccc3OC)cc2)cc1 | O=C(Nc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 | 404.209993 | 6.8191 | 59.59 | true | false | false |
Mol3448 | 1185031 | CCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O | emolecules | null | null | -0.823909 | null | null | null | SCB-28021225 | JUGSNMRURXIPBK-UHFFFAOYSA-N | CCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O | O=c1[nH]c(=O)c2c(nc3n2CCN3c2ccccc2)[nH]1 | 339.169525 | 1.76682 | 65.06 | true | false | false |
Mol3449 | 338386 | CCOC(=O)C1(Cc2cc(-c3cccc(F)c3)no2)CCN(Cc2ccccc2O)CC1 | emolecules | null | null | -0.167491 | null | null | null | SCB-57799833 | MDISGOUSUHDHFM-UHFFFAOYSA-N | CCOC(=O)C1(Cc2cc(-c3cccc(F)c3)no2)CCN(Cc2ccccc2O)CC1 | c1ccc(CN2CCC(Cc3cc(-c4ccccc4)no3)CC2)cc1 | 438.195486 | 4.5743 | 75.8 | true | false | false |
Mol3450 | 4133861 | O=C(CCn1cc(Br)cn1)Nc1nc2ccccc2n1CCN1CCOCC1 | emolecules | null | null | 1.62634 | null | null | null | SCB-87101513 | CJPPQAHNXZXRKK-UHFFFAOYSA-N | O=C(CCn1cc(Br)cn1)Nc1nc2ccccc2n1CCN1CCOCC1 | O=C(CCn1cccn1)Nc1nc2ccccc2n1CCN1CCOCC1 | 446.106586 | 2.3563 | 77.21 | true | false | false |
Mol3451 | 2756231 | Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 | emolecules | null | null | -0.070581 | null | null | null | SCB-37357103 | MCPFWFXITVMKRJ-UHFFFAOYSA-N | Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | 251.105862 | 3.12362 | 57.78 | true | false | false |
Mol3452 | 3966787 | O=C(Nc1nc2ccccc2[nH]1)c1cccnc1 | emolecules | null | null | -0.69897 | null | null | null | SCB-76650373 | HRGOZHCVIKORDV-UHFFFAOYSA-N | O=C(Nc1nc2ccccc2[nH]1)c1cccnc1 | O=C(Nc1nc2ccccc2[nH]1)c1cccnc1 | 238.085461 | 2.2102 | 70.67 | true | false | false |
Mol3453 | 4008205 | Cn1c(NC(=O)C2CC2c2ccc(Cl)cc2)nc2ccccc21 | emolecules | null | null | -0.522879 | null | null | null | SCB-47249870 | UDJATMXEQPFERC-UHFFFAOYSA-N | Cn1c(NC(=O)C2CC2c2ccc(Cl)cc2)nc2ccccc21 | O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1 | 325.09819 | 3.9689 | 46.92 | true | false | false |
Mol3454 | 4025818 | Cn1c(NC(=O)c2ccn(COc3ccccc3)n2)nc2ccccc21 | emolecules | null | null | 0.763428 | null | null | null | SCB-10435228 | CXEXQZHVRVWECX-UHFFFAOYSA-N | Cn1c(NC(=O)c2ccn(COc3ccccc3)n2)nc2ccccc21 | O=C(Nc1nc2ccccc2[nH]1)c1ccn(COc2ccccc2)n1 | 347.138225 | 3.0586 | 73.97 | true | false | false |
Mol3455 | 3583372 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | emolecules | null | null | 0.217484 | null | null | null | SCB-73405000 | LYLQJTSHZYGWBO-UHFFFAOYSA-N | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | 237.090212 | 2.8152 | 57.78 | true | false | false |
Mol3456 | 2095197 | O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1 | emolecules | null | null | 0.041393 | null | null | null | SCB-38121601 | XSIZKMVNFSTJAG-UHFFFAOYSA-N | O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1 | O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1 | 277.121512 | 3.3051 | 57.78 | true | false | false |
Mol3457 | 3640461 | COc1ccc(-c2csc(CC(N)=O)n2)cc1Br | emolecules | null | null | 1.57461 | null | null | null | SCB-73250270 | PRRYDJJPKDVUGE-UHFFFAOYSA-N | COc1ccc(-c2csc(CC(N)=O)n2)cc1Br | c1ccc(-c2cscn2)cc1 | 325.972461 | 2.609 | 65.21 | true | false | false |
Mol3458 | 11478201 | N#Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1 | emolecules | null | null | 1.659821 | null | null | null | SCB-15902051 | JREGHGJKLPIJNQ-UHFFFAOYSA-N | N#Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1 | c1ccc(OCc2nncn2-c2ccccc2)cc1 | 308.073182 | 3.00668 | 63.73 | true | false | false |
Mol3459 | 49167258 | CSCc1noc(COc2ccc(F)cc2F)n1 | emolecules | null | null | 1.238046 | null | null | null | SCB-10974109 | HXJPYXKIYRDSIK-UHFFFAOYSA-N | CSCc1noc(COc2ccc(F)cc2F)n1 | c1ccc(OCc2ncno2)cc1 | 272.043105 | 2.7898 | 48.15 | true | false | false |
Mol3460 | 11979193 | COc1ccccc1-c1nc(-c2ccc(NC(C)=O)cc2)c(C)s1 | emolecules | null | null | -0.136677 | null | null | null | SCB-36610209 | ORXWIYVURBDPAI-UHFFFAOYSA-N | COc1ccccc1-c1nc(-c2ccc(NC(C)=O)cc2)c(C)s1 | c1ccc(-c2csc(-c3ccccc3)n2)cc1 | 338.108899 | 4.75252 | 51.22 | true | false | false |
Mol3461 | 45673625 | CN(Cc1cnccn1)C(=O)c1cc(-c2ccc(F)cc2)on1 | emolecules | null | null | 1.203848 | null | null | null | SCB-34382329 | WVVLAUJSSJAKCZ-UHFFFAOYSA-N | CN(Cc1cnccn1)C(=O)c1cc(-c2ccc(F)cc2)on1 | O=C(NCc1cnccn1)c1cc(-c2ccccc2)on1 | 312.102254 | 2.5429 | 72.12 | true | false | false |
Mol3462 | 499093 | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | emolecules | null | null | 0.571126 | null | null | null | SCB-73398722 | VNFPBHJOKIVQEB-UHFFFAOYSA-N | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | c1ccc(C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1 | 344.108026 | 5.3767 | 17.82 | true | false | false |
Mol3463 | 34756672 | O=C(COc1ccc(F)cc1F)N1CCNC1=O | emolecules | null | null | 1.986861 | null | null | null | SCB-34112445 | SEELDQNFIGHUFJ-UHFFFAOYSA-N | O=C(COc1ccc(F)cc1F)N1CCNC1=O | O=C(COc1ccccc1)N1CCNC1=O | 256.065949 | 0.8954 | 58.64 | true | false | false |
Mol3464 | 2039729 | NC(=O)Cn1nnc(-c2ccccc2F)n1 | emolecules | null | null | 1.062582 | null | null | null | SCB-39573864 | NDOHXJVWFYVUAV-UHFFFAOYSA-N | NC(=O)Cn1nnc(-c2ccccc2F)n1 | c1ccc(-c2nn[nH]n2)cc1 | 221.071288 | -0.0355 | 86.69 | true | false | false |
Mol3465 | 49292615 | O=C(Nc1ccc(Cl)cc1)C(=O)N(C1CCCC1)C1CC1 | emolecules | null | null | 1.468347 | null | null | null | SCB-11160312 | NOXYXEPDKPIPKL-UHFFFAOYSA-N | O=C(Nc1ccc(Cl)cc1)C(=O)N(C1CCCC1)C1CC1 | O=C(Nc1ccccc1)C(=O)N(C1CCCC1)C1CC1 | 306.113506 | 3.2121 | 49.41 | true | false | false |
Mol3466 | 11477117 | CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)C)ccc12 | emolecules | null | null | -0.327902 | null | null | null | SCB-10959089 | CZCXONCALNPRLA-UHFFFAOYSA-N | CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)C)ccc12 | O=c1oc2ccccc2c2ccccc12 | 438.091928 | 2.3196 | 122.55 | true | false | false |
Mol3467 | 502836 | COC(=O)Nc1nc2ccccc2[nH]1 | emolecules | null | null | 0.905796 | null | null | null | SCB-83322449 | TWFZGCMQGLPBSX-UHFFFAOYSA-N | COC(=O)Nc1nc2ccccc2[nH]1 | c1ccc2[nH]cnc2c1 | 191.069477 | 1.7412 | 67.01 | true | false | false |
Mol3468 | 31707130 | N#CCCn1nc(C(F)(F)F)cc1O | emolecules | null | null | 1.363988 | null | null | null | SCB-16220128 | QXWWEEBBAXGFDH-UHFFFAOYSA-N | N#CCCn1nc(C(F)(F)F)cc1O | c1cn[nH]c1 | 205.046296 | 1.52118 | 61.84 | true | false | false |
Mol3469 | 44466409 | COc1ccc(-c2ccccc2)c(NS(=O)(=O)c2cc(O)c(Cl)cc2Cl)c1 | emolecules | null | null | 1.440279 | null | null | null | SCB-30550573 | LIZVMVYXZWADCK-UHFFFAOYSA-N | COc1ccc(-c2ccccc2)c(NS(=O)(=O)c2cc(O)c(Cl)cc2Cl)c1 | O=S(=O)(Nc1ccccc1-c1ccccc1)c1ccccc1 | 423.009884 | 5.1754 | 75.63 | true | false | false |
Mol3470 | 30448019 | O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cc(COc2ccc(F)cc2)on1 | emolecules | null | null | 1.214049 | null | null | null | SCB-96421450 | OJIDEGNZAZHDRP-UHFFFAOYSA-N | O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cc(COc2ccc(F)cc2)on1 | O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cc(COc2ccccc2)on1 | 380.103316 | 2.8251 | 118.82 | true | false | false |
Mol3471 | 30011122 | CN(Cc1cccc(C#N)c1)C(=O)CC(C)(C)C | emolecules | null | null | 1.476397 | null | null | null | SCB-63478272 | INHKMOKJGSIDIC-UHFFFAOYSA-N | CN(Cc1cccc(C#N)c1)C(=O)CC(C)(C)C | c1ccccc1 | 244.157563 | 2.95288 | 44.1 | true | false | false |
Mol3472 | 3544138 | Cc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)(C)C)cc2C1=O | emolecules | null | null | 1.698188 | null | null | null | SCB-43442235 | XBHUTJPFTGJORK-UHFFFAOYSA-N | Cc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)(C)C)cc2C1=O | O=C1c2ccccc2C(=O)N1c1ccccc1 | 336.147393 | 3.32392 | 66.48 | true | false | false |
Mol3473 | 24074146 | Cc1cc(NC(=O)c2ccc(Cl)cc2F)no1 | emolecules | null | null | 0.845098 | null | null | null | SCB-74508646 | ROONDEMECQJUEH-UHFFFAOYSA-N | Cc1cc(NC(=O)c2ccc(Cl)cc2F)no1 | O=C(Nc1ccon1)c1ccccc1 | 254.025833 | 3.02782 | 55.13 | true | false | false |
Mol3474 | 32025682 | COc1cc(C#N)ccc1Oc1nc2ccccc2o1 | emolecules | null | null | 0.939519 | null | null | null | SCB-12361378 | KPHNSRKWJBUERX-UHFFFAOYSA-N | COc1cc(C#N)ccc1Oc1nc2ccccc2o1 | c1ccc(Oc2nc3ccccc3o2)cc1 | 266.069142 | 3.50038 | 68.28 | true | false | false |
Mol3475 | 2874705 | Cc1cc(C(=O)O)c2ccc(F)cc2n1 | emolecules | null | null | 1.394452 | null | null | null | SCB-11123516 | KPNZFNKTKZNKKS-UHFFFAOYSA-N | Cc1cc(C(=O)O)c2ccc(F)cc2n1 | c1ccc2ncccc2c1 | 205.053907 | 2.38052 | 50.19 | true | false | false |
Mol3476 | 1375250 | Cc1ccccc1N(CC(=O)O)S(C)(=O)=O | emolecules | null | null | 1.649919 | null | null | null | SCB-59592915 | LEVCNLAVCPFSPL-UHFFFAOYSA-N | Cc1ccccc1N(CC(=O)O)S(C)(=O)=O | c1ccccc1 | 243.056529 | 0.84562 | 74.68 | true | false | false |
Mol3477 | 24144400 | C#CCNC(=O)c1ccc(OC)c(OC)c1 | emolecules | null | null | 1.429752 | null | null | null | SCB-20779889 | FSWMYYKYMSJCER-UHFFFAOYSA-N | C#CCNC(=O)c1ccc(OC)c(OC)c1 | c1ccccc1 | 219.089543 | 1.0668 | 47.56 | true | false | false |
Mol3478 | 7639869 | Nc1ccc(N2C(=O)CCCC2=O)cc1 | emolecules | null | null | 1.447158 | null | null | null | SCB-87773362 | WREGJVIGNZMJOB-UHFFFAOYSA-N | Nc1ccc(N2C(=O)CCCC2=O)cc1 | O=C1CCCC(=O)N1c1ccccc1 | 204.089878 | 1.3123 | 63.4 | true | false | false |
Mol3479 | 44786242 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1 | emolecules | null | null | 1.803116 | null | null | null | SCB-78717422 | TXGZJQLMVSIZEI-WEAMFQCSSA-N | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1 | O=C1C=CC2C3=CC(=O)C4C5CCCCC5CCC4C3CC[C@H]2C1 | 491.303559 | 6.29058 | 95.23 | true | false | false |
Mol3480 | 31846326 | CS(=O)(=O)NCCc1ccc2c(c1)OCCO2 | emolecules | null | null | 1.507586 | null | null | null | SCB-10828077 | XXGMDUJGHAHDOA-UHFFFAOYSA-N | CS(=O)(=O)NCCc1ccc2c(c1)OCCO2 | c1ccc2c(c1)OCCO2 | 257.072179 | 0.5495 | 64.63 | true | false | false |
Mol3481 | 35686126 | CCN1C(=O)C(=O)N(Cc2sc3ccccc3c2Cl)C1=O | emolecules | null | null | -0.522879 | null | null | null | SCB-69494990 | OOTOAURWOJHOAZ-UHFFFAOYSA-N | CCN1C(=O)C(=O)N(Cc2sc3ccccc3c2Cl)C1=O | O=C1NC(=O)N(Cc2cc3ccccc3s2)C1=O | 322.017891 | 2.8654 | 57.69 | true | false | false |
Mol3482 | 4041848 | O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)nc2ccccc12 | emolecules | null | null | -0.346787 | null | null | null | SCB-68229391 | ZJRKHBPSGGMNRH-UHFFFAOYSA-N | O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)nc2ccccc12 | O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)nc2ccccc12 | 364.132411 | 5.0304 | 70.67 | true | false | false |
Mol3483 | 3266371 | O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl | emolecules | null | null | -0.259637 | null | null | null | SCB-46081480 | OGSXKFHBSZQWKF-UHFFFAOYSA-N | O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | 305.012267 | 4.122 | 57.78 | true | false | false |
Mol3484 | 1934635 | CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O | emolecules | null | null | -0.004365 | null | null | null | SCB-10654032 | ACNHBCIZLNNLRS-UBGQALKQSA-N | CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O | O=C1C=C2C3CC[C@H]4Cc5c([nH]c6ccccc56)C4C3CC[C@@H]2OC1 | 435.240959 | 3.9567 | 82.55 | true | false | false |
Mol3485 | 3062385 | CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2 | emolecules | null | null | 0.281033 | null | null | null | SCB-85865648 | PMJXTPSXVZGBSY-UHFFFAOYSA-N | CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2 | c1cc2c(s1)CCC2 | 248.098334 | 3.09308 | 52.89 | true | false | false |
Mol3486 | 4957702 | Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21 | emolecules | null | null | -0.886057 | null | null | null | SCB-14090495 | DARZMOVEAYAQSU-UHFFFAOYSA-N | Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21 | c1ccc(N2CCN(c3ncnc4[nH]ncc34)CC2)cc1 | 362.08135 | 2.9967 | 50.08 | true | false | false |
Mol3487 | 16770511 | Cc1cnc(NC(=O)Cc2coc3cc(C)c(C)cc23)s1 | emolecules | null | null | -0.49485 | null | null | null | SCB-83972198 | PHFHYVDDHKRXHP-UHFFFAOYSA-N | Cc1cnc(NC(=O)Cc2coc3cc(C)c(C)cc23)s1 | O=C(Cc1coc2ccccc12)Nc1nccs1 | 300.093249 | 3.99576 | 55.13 | true | false | false |
Mol3488 | 32443758 | N#CCn1c(C(=O)O)cc2ccccc21 | emolecules | null | null | 1.618153 | null | null | null | SCB-40530640 | SLQUFVJVTDUONL-UHFFFAOYSA-N | N#CCn1c(C(=O)O)cc2ccccc21 | c1ccc2[nH]ccc2c1 | 200.058577 | 1.86308 | 66.02 | true | false | false |
Mol3489 | 1334330 | NC(=O)Cn1nnc(-c2ccccc2)n1 | emolecules | null | null | 1.041393 | null | null | null | SCB-56354159 | SFMRLZQXQSMOJK-UHFFFAOYSA-N | NC(=O)Cn1nnc(-c2ccccc2)n1 | c1ccc(-c2nn[nH]n2)cc1 | 203.08071 | -0.1746 | 86.69 | true | false | false |
Mol3490 | 316164452 | C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21 | emolecules | null | null | -0.327902 | null | null | null | SCB-37589276 | BHKVSOQUPYXVRZ-AWEZNQCLSA-N | C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21 | c1ccc(Cn2nnc3cnc4ccc(-c5ccc6ocnc6c5)cc4c32)cc1 | 409.133888 | 5.5361 | 69.63 | true | false | false |
Mol3491 | 36910501 | CNC(=O)c1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1 | emolecules | null | null | -0.677781 | null | null | null | SCB-80637137 | GVDXQVMAZUOGNX-UHFFFAOYSA-N | CNC(=O)c1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1 | c1ccc(-c2nnc(-c3ccccc3)o2)cc1 | 293.116427 | 3.07162 | 68.02 | true | false | false |
Mol3492 | 106926746 | COc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)[nH]n1 | emolecules | null | null | -0.21467 | null | null | null | SCB-10816010 | AMBZHNVCLPHAKA-NSJFVGFPSA-N | COc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)[nH]n1 | C(=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)[nH]n1)\c1ccc(OCc2ccccn2)cc1 | 448.189926 | 6.2144 | 75.82 | true | false | false |
Mol3493 | 36272797 | Cc1cc(C)cc(C(=O)NCCCNc2ncccn2)c1 | emolecules | null | null | 1.720449 | null | null | null | SCB-33633169 | IZLDYCCCNAAVHS-UHFFFAOYSA-N | Cc1cc(C)cc(C(=O)NCCCNc2ncccn2)c1 | O=C(NCCCNc1ncccn1)c1ccccc1 | 284.163711 | 2.32544 | 66.91 | true | false | false |
Mol3494 | 48313392 | CCc1noc(COc2c(C)ccnc2Cl)n1 | emolecules | null | null | 1.366983 | null | null | null | SCB-10510155 | BNPSBJBCHMYPBX-UHFFFAOYSA-N | CCc1noc(COc2c(C)ccnc2Cl)n1 | c1cncc(OCc2ncno2)c1 | 253.061804 | 2.56782 | 61.04 | true | false | false |
Mol3495 | 37024444 | CC(C)(C)Cc1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1 | emolecules | null | null | 0.600973 | null | null | null | SCB-42767269 | RUBFJGCDGPSXAS-UHFFFAOYSA-N | CC(C)(C)Cc1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1 | c1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1 | 326.174276 | 4.519 | 77.84 | true | false | false |
Mol3496 | 419556 | Cc1nonc1C(=O)NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12 | emolecules | null | null | 1.786751 | null | null | null | SCB-10086922 | DQKMJHQCQCGTJN-UHFFFAOYSA-N | Cc1nonc1C(=O)NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12 | O=C(NCCc1c[nH]c2cccc(C3CCOCC3)c12)c1cnon1 | 370.164105 | 1.82982 | 113.27 | true | false | false |
Mol3497 | 42587186 | CN1CC(=O)N(CCOc2ccccc2)C1=O | emolecules | null | null | 1.362671 | null | null | null | SCB-97604688 | IHWLAMZKBHJUTI-UHFFFAOYSA-N | CN1CC(=O)N(CCOc2ccccc2)C1=O | O=C1CNC(=O)N1CCOc1ccccc1 | 234.100442 | 0.9594 | 49.85 | true | false | false |
Mol3498 | 316046283 | CCN1CCOC(C(=O)N2CCC(c3cn[nH]c3)CC2)C1 | emolecules | 0.675687 | 0.54561 | null | null | null | null | SCB-10437174 | NHQLQPQOMGATNV-UHFFFAOYSA-N | CCN1CCOC(C(=O)N2CCC(c3cn[nH]c3)CC2)C1 | O=C(C1CNCCO1)N1CCC(c2cn[nH]c2)CC1 | 292.189926 | 0.8364 | 61.46 | true | false | false |
Mol3499 | 49383421 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 | emolecules | null | 1.679481 | null | null | null | null | SCB-55259005 | WZRFLSDVFPIXOV-LRQRDZAKSA-N | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 | O=C(Nc1snnc1-c1ccccc1)[C@@H]1CCCN1C(=O)CC1CCCCC1 | 498.24131 | 2.8076 | 116.32 | true | false | false |
Mol3500 | 44064836 | O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1 | emolecules | null | 0.996967 | null | null | null | null | SCB-60666188 | URMDQEUMDXSDHF-UHFFFAOYSA-N | O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1 | O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1 | 423.136511 | 2.8189 | 97.19 | true | false | false |