diff --git "a/lipophilicity.csv" "b/lipophilicity.csv"
new file mode 100644--- /dev/null
+++ "b/lipophilicity.csv"
@@ -0,0 +1,1909 @@
+CMPD_CHEMBLID,exp,smiles,inchi,selfies,iupac_name,exp_cat
+CHEMBL596271,3.54,Cn1c(CN2CCN(CC2)c3ccc(Cl)cc3)nc4ccccc14,"InChI=1S/C19H21ClN4/c1-22-18-5-3-2-4-17(18)21-19(22)14-23-10-12-24(13-11-23)16-8-6-15(20)7-9-16/h2-9H,10-14H2,1H3",[C][N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole,very large
+CHEMBL1771,3.69,COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl,"InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],"methyl (2s)-2-(2-chlorophenyl)-2-(6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl)acetate",very large
+CHEMBL234951,3.37,OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C19H18ClN3O4S/c20-16-7-11-6-13(22-18(11)28-16)17(26)21-14-5-10-3-1-2-4-15(10)23(19(14)27)8-12(25)9-24/h1-4,6-7,12,14,22,24-25H,5,8-9H2,(H,21,26)/t12-,14?/m1/s1",[O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-[(2r)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",very large
+CHEMBL13097,3.05,COc1ccc(cc1)C2=COc3cc(OC)cc(OC)c3C2=O,"InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-16-9-13(21-2)8-15(22-3)17(16)18(14)19/h4-10H,1-3H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][=C][=O],"5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one",large
+CHEMBL276218,-0.08,O=C1CCCCCN1,"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",[O][=C][C][C][C][C][C][N][Ring1][#Branch1],azepan-2-one,small
+CHEMBL93884,3.2,Nc1ccc(cc1)c2nc3ccc(O)cc3s2,"InChI=1S/C13H10N2OS/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(16)7-12(11)17-13/h1-7,16H,14H2",[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],"2-(4-aminophenyl)-1,3-benzothiazol-6-ol",large
+CHEMBL190044,3.77,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2,"InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3",[C][C][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"(2-dimethylamino-2-phenylbutyl) 3,4,5-trimethoxybenzoate",very large
+CHEMBL469790,3.15,COc1cc(ccc1N2CC[C@@H](O)C2)N3N=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,"InChI=1S/C22H19ClN4O3S/c1-30-19-10-15(6-7-18(19)26-9-8-16(28)12-26)27-22(29)21-17(24-25-27)11-20(31-21)13-2-4-14(23)5-3-13/h2-7,10-11,16,28H,8-9,12H2,1H3/t16-/m1/s1",[C][O][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][N][N][=N][C][C][=C][Branch1][=Branch2][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"6-(4-chlorophenyl)-3-[4-[(3r)-3-hydroxypyrrolidin-1-yl]-3-methoxyphenyl]thieno[2,3-e]triazin-4-one",large
+CHEMBL641,1.2,CNCC[C@@H](Oc1ccccc1C)c2ccccc2,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1",[C][N][C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],(3r)-n-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine,medium
+CHEMBL1381135,1.9,COc1cnc(nc1N(C)C)c2ccccn2,"InChI=1S/C12H14N4O/c1-16(2)12-10(17-3)8-14-11(15-12)9-6-4-5-7-13-9/h4-8H,1-3H3",[C][O][C][=C][N][=C][Branch1][#Branch2][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],"5-methoxy-n,n-dimethyl-2-pyridin-2-ylpyrimidin-4-amine",medium
+CHEMBL103,3.94,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],"(8s,9s,10r,13s,14s,17s)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",very large
+CHEMBL1557436,3.62,CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12,"InChI=1S/C17H18N4OS/c1-21(2)12-8-9-19-17-13(12)14(18)15(23-17)16(22)20-10-11-6-4-3-5-7-11/h3-9H,10,18H2,1-2H3,(H,20,22)",[C][N][Branch1][C][C][C][=C][C][=N][C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][S],"3-amino-4-dimethylamino-n-(phenylmethyl)thieno[5,4-b]pyridine-2-carboxamide",very large
+CHEMBL2087849,4.33,Cn1cncc1c2c3C(=O)N(CC4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67,"InChI=1S/C27H26ClN7O2/c1-32-15-29-11-22(32)24-23-25(31-35(24)14-18-8-9-30-21-7-6-19(28)10-20(18)21)33(12-16-2-3-16)27(37)34(26(23)36)13-17-4-5-17/h6-11,15-17H,2-5,12-14H2,1H3",[C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][S][=N][N][Ring2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],"2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[4,3-e]pyrimidine-4,6-dione",very large
+CHEMBL168899,1.4,OB1N(C(=O)Nc2ccccc12)c3ccccc3,"InChI=1S/C13H11BN2O2/c17-13-15-12-9-5-4-8-11(12)14(18)16(13)10-6-2-1-3-7-10/h1-9,18H,(H,15,17)",[O][B][N][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-hydroxy-2-phenyl-4h-2,4,1-benzodiazaborinin-3-one",medium
+CHEMBL517,-0.54,CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C,"InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)",[C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C],4-(di(propan-2-yl)amino)-2-phenyl-2-pyridin-2-ylbutanamide,very small
+CHEMBL1550278,3.4,CC(Nc1ncnc2ccccc12)c3ccccc3,"InChI=1S/C16H15N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h2-12H,1H3,(H,17,18,19)",[C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-(1-phenylethyl)quinazolin-4-amine,very large
+CHEMBL1096,1.1,CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O,"InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)",[C][C][Branch1][C][C][C][=C][C][=C][O][C][=N][C][Branch1][C][N][=C][Branch1][#C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S][C][=Branch1][C][=O][O],"2-amino-5-oxo-7-propan-2-ylchromeno[3,2-e]pyridine-3-carboxylic acid",medium
+CHEMBL1807822,2.28,O[C@@H](CNCCCOCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34,"InChI=1S/C26H30N2O5S/c29-22-10-9-21(25-24(22)28-26(31)34-25)23(30)17-27-12-4-13-32-15-16-33-14-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-3,5-10,23,27,29-30H,4,11-17H2,(H,28,31)/t23-/m0/s1",[O][C@@H1][Branch2][Ring1][#Branch2][C][N][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"4-hydroxy-7-[(1r)-1-hydroxy-2-[3-[2-(2-naphthalen-1-ylethoxy)ethoxy]propylamino]ethyl]-3h-1,3-benzothiazol-2-one",large
+CHEMBL1310086,3.47,COc1ccccc1Cn2c(C)nc3ccccc23,"InChI=1S/C16H16N2O/c1-12-17-14-8-4-5-9-15(14)18(12)11-13-7-3-6-10-16(13)19-2/h3-10H,11H2,1-2H3",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1-[(2-methoxyphenyl)methyl]-2-methylbenzimidazole,very large
+CHEMBL484901,-1.17,NC(Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)",[N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],2-amino-3-(1h-indol-3-yl)propanoic acid,very small
+CHEMBL1415894,3.8,N(c1ccccc1)c2cc(Nc3ccccc3)[nH]n2,"InChI=1S/C15H14N4/c1-3-7-12(8-4-1)16-14-11-15(19-18-14)17-13-9-5-2-6-10-13/h1-11H,(H3,16,17,18,19)",[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][N],"n,n'-di(phenyl)-1h-pyrazole-3,5-diamine",very large
+CHEMBL12980,1.19,OC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4,"InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2",[O][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-azabicyclo[2.2.2]octan-8-yl 2-hydroxy-2,2-di(phenyl)acetate",medium
+CHEMBL1412343,2.7,Cc1ccccc1NC(=O)CCS(=O)(=O)c2ccc(Br)s2,"InChI=1S/C14H14BrNO3S2/c1-10-4-2-3-5-11(10)16-13(17)8-9-21(18,19)14-7-6-12(15)20-14/h2-7H,8-9H2,1H3,(H,16,17)",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],3-(5-bromothiophen-2-yl)sulfonyl-n-(2-methylphenyl)propanamide,large
+CHEMBL239513,2.87,O=C(COc1ccccc1)c2ccccc2,"InChI=1S/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(phenoxy)-1-phenylethanone,large
+CHEMBL299672,3.13,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCC4,"InChI=1S/C22H24ClFN4O2/c1-29-20-13-19-16(12-21(20)30-10-4-9-28-7-2-3-8-28)22(26-14-25-19)27-15-5-6-18(24)17(23)11-15/h5-6,11-14H,2-4,7-10H2,1H3,(H,25,26,27)",[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][C][C][Ring1][Branch1],n-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine,large
+CHEMBL247367,2.33,Clc1cccc2cn[nH]c12,"InChI=1S/C7H5ClN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)",[Cl][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1],7-chloro-1h-indazole,large
+CHEMBL235392,1.55,Clc1ccc(CN2CC3CNCC(C2)O3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,"InChI=1S/C25H34ClN3O2/c26-23-2-1-16(12-29-13-20-10-27-11-21(14-29)31-20)6-22(23)24(30)28-15-25-7-17-3-18(8-25)5-19(4-17)9-25/h1-2,6,17-21,27H,3-5,7-15H2,(H,28,30)",[Cl][C][=C][C][=C][Branch1][P][C][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],"n-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-7-ylmethyl)benzamide",medium
+CHEMBL62193,0.2,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,"InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",[C][O][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][Ring1],"4-amino-n-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide",small
+CHEMBL1650698,2.47,C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)C3CC3)n1)c4ncc(F)cn4,"InChI=1S/C16H16F2N8/c1-8(14-19-5-10(17)6-20-14)22-16-21-7-11(18)15(24-16)23-13-4-12(25-26-13)9-2-3-9/h4-9H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t8-/m0/s1",[C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],"n'-(5-cyclopropyl-1h-pyrazol-3-yl)-5-fluoro-n-[(1s)-1-(5-fluoropyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine",large
+CHEMBL492234,2.6,COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3N(C)SC(=O)c3c2)c1,"InChI=1S/C17H16N2O5S2/c1-10-4-5-11(16(20)24-3)8-14(10)18-26(22,23)12-6-7-15-13(9-12)17(21)25-19(15)2/h4-9,18H,1-3H3",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][S][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][=Branch1],"methyl 4-methyl-3-[(1-methyl-3-oxo-2,1-benzothiazol-5-yl)sulfonylamino]benzoate",large
+CHEMBL131921,3.5,COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O,"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O],"5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one",very large
+CHEMBL133501,2.01,Fc1cc(cc(F)c1C2=CCN(CC2)C=O)N3C[C@H](COc4ccon4)OC3=O,"InChI=1S/C19H17F2N3O5/c20-15-7-13(8-16(21)18(15)12-1-4-23(11-25)5-2-12)24-9-14(29-19(24)26)10-27-17-3-6-28-22-17/h1,3,6-8,11,14H,2,4-5,9-10H2/t14-/m1/s1",[F][C][=C][C][=Branch2][Ring1][Branch1][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=O][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O],"4-[2,6-difluoro-4-[(5r)-5-(1,2-oxazol-3-yloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,6-dihydro-2h-pyridine-1-carbaldehyde",medium
+CHEMBL1689126,0.18,C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccccc3,"InChI=1S/C22H25ClN2O4/c1-16-13-24(9-10-25(16)21(26)11-17-5-3-2-4-6-17)14-18-12-19(23)7-8-20(18)29-15-22(27)28/h2-8,12,16H,9-11,13-15H2,1H3,(H,27,28)/t16-/m0/s1",[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[4-chloro-2-[[(3s)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid,small
+CHEMBL143305,3.72,Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1,"InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3",[C][C][C][=C][Branch2][Ring1][#Branch2][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][Cl][C][=N][C][C][O][Ring1][Branch1][O][N][=Ring2][Ring1][=Branch1],"5-[3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl]-3-methyl-1,2-oxazole",very large
+CHEMBL284275,0.2,COc1ccc(Cc2c(N)n[nH]c2N)cc1,"InChI=1S/C11H14N4O/c1-16-8-4-2-7(3-5-8)6-9-10(12)14-15-11(9)13/h2-5H,6H2,1H3,(H5,12,13,14,15)",[C][O][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][=N][NH1][C][=Ring1][=Branch1][N][C][=C][Ring1][=C],"4-[(4-methoxyphenyl)methyl]-1h-pyrazole-3,5-diamine",small
+CHEMBL2177167,2.0,CCN(CCN(C)C)S(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3,"InChI=1S/C22H27N7O3S/c1-4-29(13-12-28(2)3)33(31,32)18-9-7-16(8-10-18)19-15-25-21(23)20(27-19)22(30)26-17-6-5-11-24-14-17/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,25)(H,26,30)",[C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],3-amino-6-[4-(2-dimethylaminoethyl-ethylsulfamoyl)phenyl]-n-pyridin-3-ylpyrazine-2-carboxamide,medium
+CHEMBL1712280,4.28,C1Oc2ccccc2C3=NN(CC13)c4ccccc4,"InChI=1S/C16H14N2O/c1-2-6-13(7-3-1)18-10-12-11-19-15-9-5-4-8-14(15)16(12)17-18/h1-9,12H,10-11H2",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][#Branch1][C][C][Ring1][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-phenyl-3a,4-dihydro-3h-chromeno[4,3-c]pyrazole",very large
+CHEMBL1502799,2.02,FC(F)c1nc2ccccc2[nH]1,"InChI=1S/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)",[F][C][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],2-(difluoromethyl)-1h-benzimidazole,medium
+CHEMBL1392670,4.4,Oc1ccccc1OC(=O)c2cccc3ccccc23,"InChI=1S/C17H12O3/c18-15-10-3-4-11-16(15)20-17(19)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,18H",[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],(2-hydroxyphenyl) naphthalene-1-carboxylate,very large
+CHEMBL1455477,3.28,COc1ccccc1CNc2cc(C)ccn2,"InChI=1S/C14H16N2O/c1-11-7-8-15-14(9-11)16-10-12-5-3-4-6-13(12)17-2/h3-9H,10H2,1-2H3,(H,15,16)",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1],n-[(2-methoxyphenyl)methyl]-4-methylpyridin-2-amine,large
+CHEMBL1617016,3.12,Nc1c2CCN(c3ccccc3)c2nc4ccc(Br)cc14,"InChI=1S/C17H14BrN3/c18-11-6-7-15-14(10-11)16(19)13-8-9-21(17(13)20-15)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,19,20)",[N][C][=C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1],"6-bromo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine",large
+CHEMBL244213,2.49,OC(C(=O)c1ccc(F)cc1)c2ccc(F)cc2,"InChI=1S/C14H10F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13,17H",[O][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"1,2-bis(4-fluorophenyl)-2-hydroxyethanone",large
+CHEMBL404957,1.11,CC(C)C[C@H](N)c1oc(nn1)S(=O)(=O)Cc2ccc(F)cc2,"InChI=1S/C14H18FN3O3S/c1-9(2)7-12(16)13-17-18-14(21-13)22(19,20)8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,16H2,1-2H3/t12-/m0/s1",[C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"(1s)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine",medium
+CHEMBL1499868,4.48,CC(C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3)c5ccccc5,"InChI=1S/C24H22N4/c1-16(17-9-3-2-4-10-17)18(24-27-21-13-7-8-14-22(21)28-24)15-23-25-19-11-5-6-12-20(19)26-23/h2-14,16,18H,15H2,1H3,(H,25,26)(H,27,28)",[C][C][Branch2][Ring1][#C][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[1-(1h-benzimidazol-2-yl)-3-phenylbutan-2-yl]-1h-benzimidazole,very large
+CHEMBL1824042,1.33,Clc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,"InChI=1S/C23H26ClN5O4/c24-15-1-3-19-18(11-15)29(22(31)14-33-19)10-9-28-7-5-16(6-8-28)25-12-17-2-4-20-23(26-17)27-21(30)13-32-20/h1-4,11,16,25H,5-10,12-14H2,(H,26,27,30)",[Cl][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],"6-[[[1-[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4h-pyrido[2,3-e][1,4]oxazin-3-one",medium
+CHEMBL598194,2.88,NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4,"InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)",[N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"4-amino-n-[(4-chlorophenyl)methyl]-1-(7h-pyrrolo[3,2-e]pyrimidin-4-yl)piperidine-4-carboxamide",large
+CHEMBL373250,2.4,Cn1ncnc1COc2nn3c(nnc3cc2C(C)(C)C)c4cc(F)ccc4F,"InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3",[C][N][N][=C][N][=C][Ring1][Branch1][C][O][C][=N][N][C][=Branch2][Ring1][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],"7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-f]pyridazine",large
+CHEMBL1169388,1.89,CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1",[C][N][C][C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],(3s)-n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,medium
+CHEMBL2171046,1.52,Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4Cl,"InChI=1S/C24H29Cl2N3O4S/c1-17-2-5-21(6-3-17)34(31,32)27-24(30)29-12-8-19(9-13-29)28-14-10-20(11-15-28)33-23-7-4-18(25)16-22(23)26/h2-7,16,19-20H,8-15H2,1H3,(H,27,30)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],"4-[4-(2,4-dichlorophenoxy)piperidin-1-yl]-n-(4-methylphenyl)sulfonylpiperidine-1-carboxamide",medium
+CHEMBL144960,3.33,O=C1C=COc2cc(OCc3ccccc3)ccc12,"InChI=1S/C16H12O3/c17-15-8-9-18-16-10-13(6-7-14(15)16)19-11-12-4-2-1-3-5-12/h1-10H,11H2",[O][=C][C][=C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],7-(phenylmethoxy)chromen-4-one,very large
+CHEMBL271023,0.79,[O-][S+](c1ccccc1)c2ccc3nnnn3n2,InChI=1S/C10H7N5OS/c16-17(8-4-2-1-3-5-8)10-7-6-9-11-13-14-15(9)12-10/h1-7H,[O-1][S+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2],"6-phenylsulfinyltetrazolo[5,1-f]pyridazine",small
+CHEMBL90531,3.2,[O-][N+](=O)c1ccc2OC(CN(c2c1)c3cccc[n+]3[O-])(C(F)F)C(F)F,"InChI=1S/C15H11F4N3O4/c16-13(17)15(14(18)19)8-20(12-3-1-2-6-21(12)23)10-7-9(22(24)25)4-5-11(10)26-15/h1-7,13-14H,8H2",[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][O][C][Branch2][Ring1][Ring2][C][N][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][F][F],"2,2-bis(difluoromethyl)-6-nitro-4-(1-oxidopyridin-1-ium-2-yl)-3h-1,4-benzoxazine",large
+CHEMBL645,0.1,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3",[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][O][C][O][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][=C],1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol,small
+CHEMBL1373079,2.71,COc1ccc(cc1)C2=CC(=O)c3ccccc3N2,"InChI=1S/C16H13NO2/c1-19-12-8-6-11(7-9-12)15-10-16(18)13-4-2-3-5-14(13)17-15/h2-10H,1H3,(H,17,18)",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O],2-(4-methoxyphenyl)-1h-quinolin-4-one,large
+CHEMBL1362558,0.87,CN1SC(=NC1=O)NC(=O)c2cccc(Cl)c2,"InChI=1S/C10H8ClN3O2S/c1-14-10(16)13-9(17-14)12-8(15)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,12,13,15,16)",[C][N][S][C][=Branch1][=Branch1][=N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],"3-chloro-n-(2-methyl-3-oxo-1,2,4-thiadiazol-5-yl)benzamide",small
+CHEMBL235191,0.82,CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N,"InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N],4-acetamido-n-(2-aminophenyl)benzamide,small
+CHEMBL197536,1.0,Oc1ccc2C(=O)C=C(Oc2c1)N3CCOCC3,"InChI=1S/C13H13NO4/c15-9-1-2-10-11(16)8-13(18-12(10)7-9)14-3-5-17-6-4-14/h1-2,7-8,15H,3-6H2",[O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1],7-hydroxy-2-morpholin-4-ylchromen-4-one,medium
+CHEMBL1481866,1.7,NC(=O)c1ccc(Oc2cccc3cccnc23)c(c1)[N+](=O)[O-],"InChI=1S/C16H11N3O4/c17-16(20)11-6-7-13(12(9-11)19(21)22)23-14-5-1-3-10-4-2-8-18-15(10)14/h1-9H,(H2,17,20)",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][P][N+1][=Branch1][C][=O][O-1],3-nitro-4-quinolin-8-yloxybenzamide,medium
+CHEMBL437,-0.37,Nc1ccc(cc1)S(=O)(=O)Nc2nccs2,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"4-amino-n-(1,3-thiazol-2-yl)benzenesulfonamide",very small
+CHEMBL1779497,1.26,Clc1ccc(cc1C(=O)NCC2CCCCC2)N3N=CC(=O)NC3=O,"InChI=1S/C17H19ClN4O3/c18-14-7-6-12(22-17(25)21-15(23)10-20-22)8-13(14)16(24)19-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,19,24)(H,21,23,25)",[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],"2-chloro-n-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide",medium
+CHEMBL1332736,1.3,O=C(Oc1ccccc1)N2CCOCC2,"InChI=1S/C11H13NO3/c13-11(12-6-8-14-9-7-12)15-10-4-2-1-3-5-10/h1-5H,6-9H2",[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],phenyl morpholine-4-carboxylate,medium
+CHEMBL1732699,3.0,FC(F)(F)c1nnc2ccc(nn12)N3CCCCC3,"InChI=1S/C11H12F3N5/c12-11(13,14)10-16-15-8-4-5-9(17-19(8)10)18-6-2-1-3-7-18/h4-5H,1-3,6-7H2",[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],"6-piperidin-1-yl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazine",large
+CHEMBL1917433,0.21,Cc1c(Sc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O,"InChI=1S/C18H17ClN2O4S2/c1-11-18(26-13-8-6-12(19)7-9-13)17-14(20-27(2,24)25)4-3-5-15(17)21(11)10-16(22)23/h3-9,20H,10H2,1-2H3,(H,22,23)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O],2-[3-(4-chlorophenyl)sulfanyl-4-methanesulfonamido-2-methylindol-1-yl]acetic acid,small
+CHEMBL2141746,1.55,CCCNC(=O)CSc1ccc(cn1)S(=O)(=O)N2CCCC2,"InChI=1S/C14H21N3O3S2/c1-2-7-15-13(18)11-21-14-6-5-12(10-16-14)22(19,20)17-8-3-4-9-17/h5-6,10H,2-4,7-9,11H2,1H3,(H,15,18)",[C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],n-propyl-2-(5-pyrrolidin-1-ylsulfonylpyridin-2-yl)sulfanylacetamide,medium
+CHEMBL256576,2.82,C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N6CCOCC6,"InChI=1S/C28H27N7O3/c1-19(28(36)34-11-13-37-14-12-34)38-25-7-4-6-23-26(25)27(31-18-30-23)33-21-8-9-24-20(15-21)16-32-35(24)17-22-5-2-3-10-29-22/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,30,31,33)/t19-/m1/s1",[C][C@@H1][Branch2][Ring2][=C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],(2r)-1-morpholin-4-yl-2-[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropan-1-one,large
+CHEMBL87388,3.52,COc1ccc(Cn2cc3N(CC(C)C)C(=O)N(C)C(=O)c3c2)cc1,"InChI=1S/C19H23N3O3/c1-13(2)9-22-17-12-21(10-14-5-7-15(25-4)8-6-14)11-16(17)18(23)20(3)19(22)24/h5-8,11-13H,9-10H2,1-4H3",[C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch1],"6-[(4-methoxyphenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-e]pyrimidine-2,4-dione",very large
+CHEMBL150606,3.2,COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn4cncn4,"InChI=1S/C19H16ClFN6O2/c1-28-17-7-13-16(8-18(17)29-5-4-27-11-22-9-25-27)23-10-24-19(13)26-15-3-2-12(20)6-14(15)21/h2-3,6-11H,4-5H2,1H3,(H,23,24,26)",[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][C][=N][C][=N][Ring1][Branch1],"n-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine",large
+CHEMBL8809,1.09,CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC,"InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1",[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C],"3,5-dichloro-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide",medium
+CHEMBL1233655,0.55,CC(=O)Nc1nc(C)c(s1)c2cnc(F)c(NS(=O)(=O)c3sc(C)nc3C)c2,"InChI=1S/C16H16FN5O3S3/c1-7-13(27-16(20-7)21-9(3)23)11-5-12(14(17)18-6-11)22-28(24,25)15-8(2)19-10(4)26-15/h5-6,22H,1-4H3,(H,20,21,23)",[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=C][N][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C],"n-[5-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-6-fluoropyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]acetamide",small
+CHEMBL1542764,1.43,CSc1ncccc1C(=O)Nc2nccs2,"InChI=1S/C10H9N3OS2/c1-15-9-7(3-2-4-11-9)8(14)13-10-12-5-6-16-10/h2-6H,1H3,(H,12,13,14)",[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"2-methylsulfanyl-n-(1,3-thiazol-2-yl)pyridine-3-carboxamide",medium
+CHEMBL1480987,2.31,CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2,"InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3",[C][C][C][C][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate",large
+CHEMBL111955,1.77,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C)C(=O)C(F)(F)F,"InChI=1S/C20H22F3N3O5S/c1-12(2)17(18(28)20(21,22)23)24-16(27)11-26-15(13-7-5-4-6-8-13)10-9-14(19(26)29)25-32(3,30)31/h4-10,12,17,25H,11H2,1-3H3,(H,24,27)",[C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-(3-methanesulfonamido-2-oxo-6-phenylpyridin-1-yl)-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL235581,1.49,Clc1ccc(CC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C24H33ClN2O/c25-22-2-1-17(7-16-3-5-26-6-4-16)11-21(22)23(28)27-15-24-12-18-8-19(13-24)10-20(9-18)14-24/h1-2,11,16,18-20,26H,3-10,12-15H2,(H,27,28)",[Cl][C][=C][C][=C][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-chloro-5-(piperidin-4-ylmethyl)benzamide,medium
+CHEMBL1682940,3.17,CC[C@H](NC(=O)c1c(c(nc2ccccc12)c3ccccc3)S(=O)(=O)C)c4ccccc4,"InChI=1S/C26H24N2O3S/c1-3-21(18-12-6-4-7-13-18)28-26(29)23-20-16-10-11-17-22(20)27-24(25(23)32(2,30)31)19-14-8-5-9-15-19/h4-17,21H,3H2,1-2H3,(H,28,29)/t21-/m0/s1",[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3-methylsulfonyl-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,large
+CHEMBL1471868,3.19,Fc1ccc(NC(=O)c2cccnc2Oc3ccccc3)cc1,"InChI=1S/C18H13FN2O2/c19-13-8-10-14(11-9-13)21-17(22)16-7-4-12-20-18(16)23-15-5-2-1-3-6-15/h1-12H,(H,21,22)",[F][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],n-(4-fluorophenyl)-2-(phenoxy)pyridine-3-carboxamide,large
+CHEMBL1076211,1.65,CC(CN1CCCCC1)C(=O)c2ccc(C)cc2,"InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3",[C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one,medium
+CHEMBL1951022,2.8,CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Nc3ccc(nc3C)S(=O)(=O)C)c2C,"InChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-10-8-16(9-11-26)31-20-14(3)19(22-12-23-20)25-17-6-7-18(24-15(17)4)32(5,28)29/h6-7,12-13,16H,8-11H2,1-5H3,(H,22,23,25)",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][C][C],propan-2-yl 4-[5-methyl-6-[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate,large
+CHEMBL174107,-0.84,CSc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N,"InChI=1S/C12H17N5S/c1-12(2)16-10(13)15-11(14)17(12)8-4-6-9(18-3)7-5-8/h4-7H,1-3H3,(H4,13,14,15,16)",[C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][=C][=N][C][=Branch1][=Branch2][=N][C][Ring1][=Branch1][Branch1][C][C][C][N][N],"6,6-dimethyl-1-(4-methylsulfanylphenyl)-1,3,5-triazine-2,4-diamine",very small
+CHEMBL139347,2.4,Nc1nc(N)nc(n1)c2cccc(c2)C(F)(F)F,"InChI=1S/C10H8F3N5/c11-10(12,13)6-3-1-2-5(4-6)7-16-8(14)18-9(15)17-7/h1-4H,(H4,14,15,16,17,18)",[N][C][=N][C][Branch1][C][N][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine",large
+CHEMBL1623,3.39,Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1,"InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3",[C][C][=C][C][=C][C][Branch2][Ring2][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][O],1-[(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine,very large
+CHEMBL2171034,1.79,Fc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,"InChI=1S/C23H26Cl2FN3O4S/c24-21-6-3-19(15-22(21)25)33-18-9-13-28(14-10-18)17-7-11-29(12-8-17)23(30)27-34(31,32)20-4-1-16(26)2-5-20/h1-6,15,17-18H,7-14H2,(H,27,30)",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-n-(4-fluorophenyl)sulfonylpiperidine-1-carboxamide",medium
+CHEMBL1689115,1.01,OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)Cc3ccccc3,"InChI=1S/C21H25ClN2O5S/c22-19-7-8-20(29-15-21(25)26)18(13-19)14-23-9-4-10-24(12-11-23)30(27,28)16-17-5-2-1-3-6-17/h1-3,5-8,13H,4,9-12,14-16H2,(H,25,26)",[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-[4-chloro-2-[[4-(phenylmethylsulfonyl)-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid",medium
+CHEMBL1515447,2.36,CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,"InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3",[C][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane",large
+CHEMBL559968,1.29,Clc1ccccc1CCNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O,"InChI=1S/C18H14Cl2N4O3/c19-14-4-2-1-3-11(14)7-8-21-17(26)13-9-12(5-6-15(13)20)24-18(27)23-16(25)10-22-24/h1-6,9-10H,7-8H2,(H,21,26)(H,23,25,27)",[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],"2-chloro-n-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide",medium
+CHEMBL1180299,1.1,Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccccn4)C3=O,"InChI=1S/C17H11ClN4O3/c18-9-4-5-11-12(7-9)20-14-13(15(11)23)17(25)22(21-16(14)24)8-10-3-1-2-6-19-10/h1-7H,8H2,(H,20,23)(H,21,24)",[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][=O],"7-chloro-2-(pyridin-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione",medium
+CHEMBL109396,1.17,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)N)C(=O)C(F)(F)F,"InChI=1S/C19H21F3N4O5S/c1-11(2)16(17(28)19(20,21)22)24-15(27)10-26-14(12-6-4-3-5-7-12)9-8-13(18(26)29)25-32(23,30)31/h3-9,11,16,25H,10H2,1-2H3,(H,24,27)(H2,23,30,31)",[C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[2-oxo-6-phenyl-3-(sulfamoylamino)pyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL551765,2.53,OC(=O)C1CCN(CC1)c2ncccc2c3ccc(Cl)c(c3)C(=O)NCC4CCCCCC4,"InChI=1S/C26H32ClN3O3/c27-23-10-9-20(16-22(23)25(31)29-17-18-6-3-1-2-4-7-18)21-8-5-13-28-24(21)30-14-11-19(12-15-30)26(32)33/h5,8-10,13,16,18-19H,1-4,6-7,11-12,14-15,17H2,(H,29,31)(H,32,33)",[O][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][#Branch1],1-[3-[4-chloro-3-(cycloheptylmethylcarbamoyl)phenyl]pyridin-2-yl]piperidine-4-carboxylic acid,large
+CHEMBL1165028,3.3,O=C(NCCSCc1ccccc1)c2ccccc2,"InChI=1S/C16H17NOS/c18-16(15-9-5-2-6-10-15)17-11-12-19-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,17,18)",[O][=C][Branch1][=C][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-[2-(phenylmethylsulfanyl)ethyl]benzamide,large
+CHEMBL205807,2.35,CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ccccc34)c2C(=O)N5CC[C@@H](O)C5,"InChI=1S/C25H28N4O4S/c1-14(2)12-29-24-21(22(31)27(3)25(29)33)20(23(32)28-9-8-16(30)13-28)19(34-24)10-15-11-26-18-7-5-4-6-17(15)18/h4-7,11,14,16,26,30H,8-10,12-13H2,1-3H3/t16-/m1/s1",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],"5-[(3r)-3-hydroxypyrrolidine-1-carbonyl]-6-(1h-indol-3-ylmethyl)-3-methyl-1-(2-methylpropyl)thieno[3,2-e]pyrimidine-2,4-dione",large
+CHEMBL142715,3.3,C(CN1CCCCC1)C2CCc3cc(OCc4ccc(cc4)c5ccccc5)ccc3C2,"InChI=1S/C30H35NO/c1-3-7-26(8-4-1)27-12-10-25(11-13-27)23-32-30-16-15-28-21-24(9-14-29(28)22-30)17-20-31-18-5-2-6-19-31/h1,3-4,7-8,10-13,15-16,22,24H,2,5-6,9,14,17-21,23H2",[C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2],"1-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]piperidine",large
+CHEMBL1788268,1.56,CCCNC[C@@H](O)COc1ccccc1C(=O)CCc2ccccc2,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m1/s1",[C][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1-[2-[(2r)-2-hydroxy-3-propylaminopropoxy]phenyl]-3-phenylpropan-1-one,medium
+CHEMBL490512,3.77,O=C(CCc1ccccc1)c2ccccc2,"InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2",[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1,3-di(phenyl)propan-1-one",very large
+CHEMBL813,-0.9,CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O,"InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+",[C][C][C][C][C][=N][C][=C][Branch2][Ring1][C][\C][=C][Branch1][=Branch2][/C][C][=C][C][=C][S][Ring1][Branch1][\C][=Branch1][C][=O][O][N][Ring1][S][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],4-[[2-butyl-5-[(e)-3-hydroxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid,very small
+CHEMBL75880,3.02,C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3,"InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2",[C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][N][Ring1][=Branch1],"2-(2,2-dicyclohexylethyl)piperidine",large
+CHEMBL1975242,1.94,O=C(Nc1nc2C(=O)NC=Nc2s1)c3ccccc3,"InChI=1S/C12H8N4O2S/c17-9(7-4-2-1-3-5-7)16-12-15-8-10(18)13-6-14-11(8)19-12/h1-6H,(H,13,14,18)(H,15,16,17)",[O][=C][Branch2][Ring1][C][N][C][=N][C][C][=Branch1][C][=O][N][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-(7-oxo-6h-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)benzamide",medium
+CHEMBL74355,1.7,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,"InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C@H1][Branch1][C][O][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][O][C],"(r)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol",medium
+CHEMBL237616,0.75,O=C(COc1ccccc1)N2CCOCC2,"InChI=1S/C12H15NO3/c14-12(13-6-8-15-9-7-13)10-16-11-4-2-1-3-5-11/h1-5H,6-10H2",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],1-morpholin-4-yl-2-(phenoxy)ethanone,small
+CHEMBL1607641,0.97,Cc1nnsc1C(=O)Nc2ccccc2,"InChI=1S/C10H9N3OS/c1-7-9(15-13-12-7)10(14)11-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,14)",[C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4-methyl-n-phenylthiadiazole-5-carboxamide,medium
+CHEMBL1201373,1.07,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12,"InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][C],"(3r,5r)-7-[(1s,2s,6r,8s,8ar)-2,6-dimethyl-8-[(2s)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid",medium
+CHEMBL1479463,2.0,COc1cc(O)cc2OC=C(C(=O)c12)c3ccc(O)cc3,"InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",[C][O][C][=C][C][Branch1][C][O][=C][C][O][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][N][=Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one,medium
+CHEMBL976,2.43,O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2,"InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2",[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C],"2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1h-pyrazino[6,1-a]isoquinolin-4-one",large
+CHEMBL2152076,2.5,Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4cccc(Cl)c4)cc12)c5ccc(F)cc5,"InChI=1S/C25H18ClFN6/c26-16-3-1-2-15(10-16)23-13-24(33-25(29)32-23)30-18-8-9-21-19(11-18)20(28)12-22(31-21)14-4-6-17(27)7-5-14/h1-13H,(H2,28,31)(H3,29,30,32,33)",[N][C][=C][C][=Branch2][Ring2][#Branch2][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=Branch1][=Branch2][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"n'-[2-amino-6-(3-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine",large
+CHEMBL119385,2.74,Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1,InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H,[F][C][=C][C][=C][Branch2][Ring1][P][S][C][=N][N][C][=N][C][=Branch1][C][=O][C][=Branch1][Branch2][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][F][=C][Ring2][Ring1][O],"5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyridazino[6,1-f]pyrimidin-6-one",large
+CHEMBL207028,2.33,NC(=O)c1sc(cc1N)c2ccccc2,"InChI=1S/C11H10N2OS/c12-8-6-9(15-10(8)11(13)14)7-4-2-1-3-5-7/h1-6H,12H2,(H2,13,14)",[N][C][=Branch1][C][=O][C][S][C][=Branch1][=Branch1][=C][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3-amino-5-phenylthiophene-2-carboxamide,large
+CHEMBL212777,1.59,Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(Cl)ccc34,"InChI=1S/C21H17ClN2O2/c1-12-3-6-19-17(9-12)21(13(2)24(19)11-20(25)26)16-7-8-23-18-10-14(22)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,25,26)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],"2-[3-(7-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid",medium
+CHEMBL1916532,1.46,COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,"InChI=1S/C24H28FN5O3/c1-31-23-3-2-20-24(29-23)18(19(25)14-28-20)6-9-30-7-4-16(5-8-30)26-13-17-12-21-22(15-27-17)33-11-10-32-21/h2-3,12,14-16,26H,4-11,13H2,1H3",[C][O][C][=C][C][=C][N][=C][C][Branch1][C][F][=C][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],"n-(2,3-dihydro-[1,4]dioxino[2,3-d]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine",medium
+CHEMBL1371,2.16,Clc1ccc2OC(=O)Nc2c1,"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",[Cl][C][=C][C][=C][O][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=C][Ring1][#Branch2],"5-chloro-3h-1,3-benzoxazol-2-one",large
+CHEMBL1689110,0.4,OC(=O)COc1ccc(cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3)C(F)(F)F,"InChI=1S/C20H21F3N2O5S/c21-20(22,23)16-6-7-18(30-14-19(26)27)15(12-16)13-24-8-10-25(11-9-24)31(28,29)17-4-2-1-3-5-17/h1-7,12H,8-11,13-14H2,(H,26,27)",[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2-[2-[(4-phenylsulfonylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid,small
+CHEMBL379787,3.3,[O-][N+](=O)c1cccc(c1)C(=O)Nc2nc3ccccc3n2CCN4CCOCC4,"InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)",[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][C][O][C][C][Ring1][=Branch1],n-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide,large
+CHEMBL418822,3.05,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,"InChI=1S/C26H25F3N4O5/c1-16(2)22(23(35)26(27,28)29)32-21(34)14-33-20(18-9-6-12-30-13-18)11-10-19(24(33)36)31-25(37)38-15-17-7-4-3-5-8-17/h3-13,16,22H,14-15H2,1-2H3,(H,31,37)(H,32,34)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"phenylmethyl n-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-pyridin-3-ylpyridin-3-yl]carbamate",large
+CHEMBL97,2.16,COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1",[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],(s)-(5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl)-(6-methoxyquinolin-4-yl)methanol,large
+CHEMBL294209,1.14,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nccs2,"InChI=1S/C9H6Cl2N2O2S2/c10-6-1-2-7(11)8(5-6)17(14,15)13-9-12-3-4-16-9/h1-5H,(H,12,13)",[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"2,5-dichloro-n-(1,3-thiazol-2-yl)benzenesulfonamide",medium
+CHEMBL1359777,3.46,Cc1cc(C(=O)CN2C=C(C=CC2=O)C(F)(F)F)c(C)n1Cc3ccccc3,"InChI=1S/C21H19F3N2O2/c1-14-10-18(15(2)26(14)11-16-6-4-3-5-7-16)19(27)13-25-12-17(21(22,23)24)8-9-20(25)28/h3-10,12H,11,13H2,1-2H3",[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-[2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one",very large
+CHEMBL47361,3.99,Oc1ccc2nc(sc2c1)c3ccccc3,"InChI=1S/C13H9NOS/c15-10-6-7-11-12(8-10)16-13(14-11)9-4-2-1-3-5-9/h1-8,15H",[O][C][=C][C][=C][N][=C][Branch1][Branch2][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-phenyl-1,3-benzothiazol-6-ol",very large
+CHEMBL168552,1.35,NS(=O)(=O)c1nc2ccccc2s1,"InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],"1,3-benzothiazole-2-sulfonamide",medium
+CHEMBL249789,3.99,OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23,"InChI=1S/C22H23F5N6O3S/c23-12-2-1-9(5-13(12)24)11-7-14(11)28-19-16-20(30-21(29-19)37-4-3-22(25,26)27)33(32-31-16)15-6-10(8-34)17(35)18(15)36/h1-2,5,10-11,14-15,17-18,34-36H,3-4,6-8H2,(H,28,29,30)/t10-,11+,14-,15-,17-,18+/m1/s1",[O][C][C@H1][C][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][N][N][=N][C][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=C][Branch1][N][S][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][N][Ring2][Ring1][=Branch2],"(1r,2s,3r,5r)-3-[7-[[(1r,2s)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(3,3,3-trifluoropropylsulfanyl)triazolo[5,4-d]pyrimidin-3-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol",very large
+CHEMBL59956,2.5,NC(=O)c1ccccc1OCc2ccccc2,"InChI=1S/C14H13NO2/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,16)",[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(phenylmethoxy)benzamide,large
+CHEMBL2142704,0.56,CC1CC(=O)Nc2ccccc2N1,"InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N],"2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one",small
+CHEMBL1068,1.28,NC(=O)N1c2ccccc2CC(=O)c3ccccc13,"InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)",[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],5-oxo-6h-benzo[b][1]benzazepine-11-carboxamide,medium
+CHEMBL1300982,2.8,COc1ccc(cc1OC)C2=COc3cc(O)cc(O)c3C2=O,"InChI=1S/C17H14O6/c1-21-13-4-3-9(5-14(13)22-2)11-8-23-15-7-10(18)6-12(19)16(15)17(11)20/h3-8,18-19H,1-2H3",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O],"3-(3,4-dimethoxyphenyl)-5,7-dihydroxychromen-4-one",large
+CHEMBL1917436,0.2,CC(=O)Nc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,"InChI=1S/C19H17ClN2O3S/c1-11-19(26-15-6-3-13(20)4-7-15)16-9-14(21-12(2)23)5-8-17(16)22(11)10-18(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],2-[5-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,small
+CHEMBL1807823,0.12,O[C@@H](CNCCSCCCNCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H29N3O3S2/c26-18-8-7-17(21-20(18)25-22(28)30-21)19(27)15-24-12-14-29-13-4-10-23-11-9-16-5-2-1-3-6-16/h1-3,5-8,19,23-24,26-27H,4,9-15H2,(H,25,28)/t19-/m0/s1",[O][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"4-hydroxy-7-[(1r)-1-hydroxy-2-[2-[3-(2-phenylethylamino)propylsulfanyl]ethylamino]ethyl]-3h-1,3-benzothiazol-2-one",small
+CHEMBL575448,3.16,C[C@]1(CCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5cccn5n2)C(=O)Nc6ccc(F)nc6,"InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1",[C][C@][Branch2][Ring2][=Branch1][C][C][C][N][Ring1][Branch1][C][N][=C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][N][Ring1][Branch1][N][=Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1],"(2s)-1-[4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-n-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide",large
+CHEMBL1886726,1.73,CC1CN(C(=O)c2ccccc2)c3ccccc3NC1=O,"InChI=1S/C17H16N2O2/c1-12-11-19(17(21)13-7-3-2-4-8-13)15-10-6-5-9-14(15)18-16(12)20/h2-10,12H,11H2,1H3,(H,18,20)",[C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring1][=O],"1-(benzoyl)-3-methyl-3,5-dihydro-2h-1,5-benzodiazepin-4-one",medium
+CHEMBL1807871,1.74,O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H27Cl2N3O3S2/c23-16-4-1-3-14(19(16)24)7-9-25-10-12-31-11-2-8-26-13-18(29)15-5-6-17(28)20-21(15)32-22(30)27-20/h1,3-6,18,25-26,28-29H,2,7-13H2,(H,27,30)/t18-/m0/s1",[O][C@@H1][Branch2][Ring1][Branch2][C][N][C][C][C][S][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"7-[(1r)-2-[3-[2-[2-(2,3-dichlorophenyl)ethylamino]ethylsulfanyl]propylamino]-1-hydroxyethyl]-4-hydroxy-3h-1,3-benzothiazol-2-one",medium
+CHEMBL2078873,1.32,NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3F,"InChI=1S/C17H18F2N4O2S/c18-11-5-1-4-10(14(11)19)13-7-12(23-17(20)25)15(26-13)16(24)22-9-3-2-6-21-8-9/h1,4-5,7,9,21H,2-3,6,8H2,(H,22,24)(H3,20,23,25)/t9-/m0/s1",[N][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F],"3-(carbamoylamino)-5-(2,3-difluorophenyl)-n-[(3s)-piperidin-3-yl]thiophene-2-carboxamide",medium
+CHEMBL335744,2.7,CC(C)C(=O)Nc1nc(cc2ccccc12)c3ccccn3,"InChI=1S/C18H17N3O/c1-12(2)18(22)21-17-14-8-4-3-7-13(14)11-16(20-17)15-9-5-6-10-19-15/h3-12H,1-2H3,(H,20,21,22)",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],2-methyl-n-(3-pyridin-2-ylisoquinolin-1-yl)propanamide,large
+CHEMBL585,1.16,Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3,"InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)",[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][N][C][Branch1][C][N][=N][C][Ring1][#Branch1][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"6-phenylpteridine-2,4,7-triamine",medium
+CHEMBL74582,3.07,C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCC=C)C(F)(F)F,"InChI=1S/C13H14ClF3N2O4S/c1-3-6-18-24(22,23)8-4-5-10(9(14)7-8)19-11(20)12(2,21)13(15,16)17/h3-5,7,18,21H,1,6H2,2H3,(H,19,20)/t12-/m1/s1",[C][C@@][Branch1][C][O][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][Branch1][C][F][F],"(2r)-n-[2-chloro-4-(prop-2-enylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide",large
+CHEMBL660,-0.98,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",[N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],adamantan-1-amine,very small
+CHEMBL358816,1.02,O=C1Nc2ccccc2C(=O)C=C1,"InChI=1S/C10H7NO2/c12-9-5-6-10(13)11-8-4-2-1-3-7(8)9/h1-6H,(H,11,13)",[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][N],"1h-1-benzazepine-2,5-dione",medium
+CHEMBL216981,2.32,CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3oc(C)cc3,"InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1",[C][C][C@@H1][Branch2][Ring2][Branch1][N][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][=O][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1],"2-hydroxy-n,n-dimethyl-3-[[2-[[(1r)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxo-1-cyclobutenyl]amino]benzamide",large
+CHEMBL44722,4.18,CC[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,"InChI=1S/C28H29N3O/c1-4-24(20-13-7-5-8-14-20)30-28(32)26-22-17-11-12-18-25(22)29-27(23(26)19-31(2)3)21-15-9-6-10-16-21/h5-18,24H,4,19H2,1-3H3,(H,30,32)/t24-/m0/s1",[C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-(dimethylaminomethyl)-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,very large
+CHEMBL175296,2.43,Nc1nc(cs1)c2ccccc2,"InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)",[N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"4-phenyl-1,3-thiazol-2-amine",large
+CHEMBL741,1.38,Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",[N][C][=N][N][=C][Branch1][Branch2][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],"6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine",medium
+CHEMBL1604571,-0.2,CCOC(=O)C(CCc1ccccc1)NC2CCc3ccccc3N(CC(=O)O)C2=O,"InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)",[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#C][=O],"2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3h-1-benzazepin-1-yl]acetic acid",small
+CHEMBL426161,2.0,COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,"InChI=1S/C23H27ClN4O3/c1-28-8-6-15(7-9-28)13-31-22-12-19-17(11-21(22)30-3)23(26-14-25-19)27-20-10-16(29-2)4-5-18(20)24/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,25,26,27)",[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Ring2][N][C][=N][C][=N][C][=C][C][Branch1][=C][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch1][Ring1][P][=C][Ring2][Ring1][=N],n-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine,medium
+CHEMBL2177165,2.83,Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4,"InChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27)",[N][C][=N][C][=C][Branch2][Ring1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],3-amino-6-(4-morpholin-4-ylsulfonylphenyl)-n-pyridin-3-ylpyrazine-2-carboxamide,large
+CHEMBL2036576,2.36,CN1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cn2,"InChI=1S/C19H20FN7O2/c1-26-8-10-27(11-9-26)16-7-6-13(12-21-16)22-17(28)18-24-25-19(29-18)23-15-5-3-2-4-14(15)20/h2-7,12H,8-11H2,1H3,(H,22,28)(H,23,25)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=Ring1][=N][C][=N][Ring2][Ring1][=Branch1],"5-[(2-fluorophenyl)amino]-n-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL387545,3.3,COc1cc(N2CCN(C)CC2)c3nc(cc(N(C)C)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,"InChI=1S/C28H36N6O3/c1-31(2)25-19-24(28(35)29-20-5-7-21(8-6-20)33-13-15-37-16-14-33)30-27-23(25)17-22(36-4)18-26(27)34-11-9-32(3)10-12-34/h5-8,17-19H,9-16H2,1-4H3,(H,29,35)",[C][O][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][N][=C][Branch1][P][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],4-dimethylamino-6-methoxy-8-(4-methylpiperazin-1-yl)-n-(4-morpholin-4-ylphenyl)quinoline-2-carboxamide,large
+CHEMBL1889452,2.11,CC1N(C(=O)c2ccccc2)c3ccccc3NC1=O,"InChI=1S/C16H14N2O2/c1-11-15(19)17-13-9-5-6-10-14(13)18(11)16(20)12-7-3-2-4-8-12/h2-11H,1H3,(H,17,19)",[C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][C][=O],"4-(benzoyl)-3-methyl-1,3-dihydroquinoxalin-2-one",large
+CHEMBL273449,2.37,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F,"InChI=1S/C21H20F6N4O5/c1-11(2)15(16(33)21(25,26)27)30-14(32)9-31-17(12-6-4-3-5-7-12)28-8-13(18(31)34)29-19(35)36-10-20(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,29,35)(H,30,32)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2,2,2-trifluoroethyl n-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate",large
+CHEMBL184659,2.7,COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6,"InChI=1S/C32H37N7O4/c1-22-5-6-24(36-32(40)23-7-8-33-30(17-23)39-12-14-42-15-13-39)18-26(22)37-31-25-19-29(43-16-11-38-9-3-4-10-38)28(41-2)20-27(25)34-21-35-31/h5-8,17-21H,3-4,9-16H2,1-2H3,(H,36,40)(H,34,35,37)",[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C][C][N][C][C][C][C][Ring1][Branch1],n-[3-[[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide,large
+CHEMBL1684,1.78,NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F,"InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][=N][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F],"1,1-dioxo-3-(phenylmethyl)-6-(trifluoromethyl)-3,4-dihydro-2h-benzo[e][1,2,4]thiadiazine-7-sulfonamide",medium
+CHEMBL193646,0.73,C(CNCc1ccccc1)NCc2ccccc2,"InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2",[C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"n,n'-bis(phenylmethyl)ethane-1,2-diamine",small
+CHEMBL153036,1.96,CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1",[C][N][C][C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],(3r)-n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,medium
+CHEMBL390674,3.47,Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1,"InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3",[C][C][=C][C][Branch1][#C][O][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][=N][Ring2][Ring1][N],"4-(1,3-benzodioxol-5-yloxy)-2-(4-imidazol-1-ylphenoxy)-6-methylpyrimidine",very large
+CHEMBL50161,2.96,COC(=O)CCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,"InChI=1S/C20H17NO5/c1-26-18(23)8-4-7-17(22)21-12-9-10-15-16(11-12)13-5-2-3-6-14(13)19(24)20(15)25/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22)",[C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],"methyl 5-[(9,10-dioxophenanthren-3-yl)amino]-5-oxopentanoate",large
+CHEMBL1703518,3.9,CCN(CC)S(=O)(=O)c1ccc(cc1)c2oc(SCC(=O)N3CCc4ccccc34)nn2,"InChI=1S/C22H24N4O4S2/c1-3-25(4-2)32(28,29)18-11-9-17(10-12-18)21-23-24-22(30-21)31-15-20(27)26-14-13-16-7-5-6-8-19(16)26/h5-12H,3-4,13-15H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][N][=Ring2][Ring1][C],"4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-n,n-diethylbenzenesulfonamide",very large
+CHEMBL1084762,2.53,OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,"InChI=1S/C18H14Cl2N2O3S/c19-15-16-13(26-17(15)20)7-12(21-16)18(25)22-11-5-8-3-1-2-4-9(8)10(11)6-14(23)24/h1-4,7,10-11,21H,5-6H2,(H,22,25)(H,23,24)/t10-,11-/m1/s1",[O][C][=Branch1][C][=O][C][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],"2-[(1r,2r)-2-[(2,3-dichloro4h-thieno[2,3-d]pyrrole-5-carbonyl)amino]-2,3-dihydro-1h-inden-1-yl]acetic acid",large
+CHEMBL225363,2.7,CN1CCN(CC1)c2cc(F)cc3C(=O)C=C(Nc23)C(=O)Nc4ccc(cc4)N5CCOCC5,"InChI=1S/C25H28FN5O3/c1-29-6-8-31(9-7-29)22-15-17(26)14-20-23(32)16-21(28-24(20)22)25(33)27-18-2-4-19(5-3-18)30-10-12-34-13-11-30/h2-5,14-16H,6-13H2,1H3,(H,27,33)(H,28,32)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Ring1][N][=Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],6-fluoro-8-(4-methylpiperazin-1-yl)-n-(4-morpholin-4-ylphenyl)-4-oxo-1h-quinoline-2-carboxamide,large
+CHEMBL2361579,2.8,Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2cc1C,"InChI=1S/C24H25N5O3S/c1-15-11-18-12-17(3)22-25-26-24(29(22)19(18)13-16(15)2)33-14-21(30)27-6-8-28(9-7-27)23(31)20-5-4-10-32-20/h4-5,10-13H,6-9,14H2,1-3H3",[C][C][=C][C][C][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][C],"1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanone",large
+CHEMBL100675,2.16,CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(C)ccc3Cl)ncn2)cc1,"InChI=1S/C22H26ClN5O2/c1-15-4-9-19(23)20(10-15)27-22-11-21(24-14-25-22)26-16-5-7-18(8-6-16)30-13-17(29)12-28(2)3/h4-11,14,17,29H,12-13H2,1-3H3,(H2,24,25,26,27)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Cl][=N][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],1-[4-[[6-[(2-chloro-5-methylphenyl)amino]pyrimidin-4-yl]amino]phenoxy]-3-dimethylaminopropan-2-ol,large
+CHEMBL644,2.95,CC(CN(C)C)CN1c2ccccc2CCc3ccccc13,"InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3",[C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n,2-trimethylpropan-1-amine",large
+CHEMBL2107729,3.02,Clc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(c1)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4,"InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)",[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],5-chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-n-(4-morpholin-4-ylsulfonylphenyl)benzamide,large
+CHEMBL22242,0.05,CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC,"InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1",[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C],"3-bromo-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide",small
+CHEMBL239767,3.9,Oc1cc(ccc1NC(=O)Nc2ccccc2Br)[N+](=O)[O-],"InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)",[O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N+1][=Branch1][C][=O][O-1],3-(2-bromophenyl)-1-(2-hydroxy-4-nitrophenyl)urea,very large
+CHEMBL2171036,1.39,COc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,"InChI=1S/C24H29Cl2N3O5S/c1-33-18-2-5-21(6-3-18)35(31,32)27-24(30)29-12-8-17(9-13-29)28-14-10-19(11-15-28)34-20-4-7-22(25)23(26)16-20/h2-7,16-17,19H,8-15H2,1H3,(H,27,30)",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-n-(4-methoxyphenyl)sulfonylpiperidine-1-carboxamide",medium
+CHEMBL235579,2.18,Clc1ccc(O[C@H]2CCCNC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C23H31ClN2O2/c24-21-4-3-18(28-19-2-1-5-25-13-19)9-20(21)22(27)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h3-4,9,15-17,19,25H,1-2,5-8,10-14H2,(H,26,27)/t15?,16?,17?,19-,23?/m0/s1",[Cl][C][=C][C][=C][Branch1][#Branch2][O][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-chloro-5-[(3s)-piperidin-3-yl]oxybenzamide,large
+CHEMBL294878,3.2,Oc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2,"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N],7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one,large
+CHEMBL686,1.89,Cc1cccc(Nc2ccccc2C(=O)O)c1C,"InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)",[C][C][=C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][S][C],"2-[(2,3-dimethylphenyl)amino]benzoic acid",medium
+CHEMBL167226,2.3,CCCc1c(O)c(ccc1OCc2ccc(C(=O)O)c(Br)c2)C(=O)C,"InChI=1S/C19H19BrO5/c1-3-4-15-17(8-7-13(11(2)21)18(15)22)25-10-12-5-6-14(19(23)24)16(20)9-12/h5-9,22H,3-4,10H2,1-2H3,(H,23,24)",[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][#Branch2][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Br][=C][Ring1][#Branch2][C][=Branch1][C][=O][C],4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid,large
+CHEMBL550438,3.56,CC1CCC(CC(=O)Nc2cccc3ncccc23)CC1,"InChI=1S/C18H22N2O/c1-13-7-9-14(10-8-13)12-18(21)20-17-6-2-5-16-15(17)4-3-11-19-16/h2-6,11,13-14H,7-10,12H2,1H3,(H,20,21)",[C][C][C][C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],2-(4-methylcyclohexyl)-n-quinolin-5-ylacetamide,very large
+CHEMBL301265,3.15,CCCN[C@H]1CCc2nc(N)sc2C1,"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1",[C][C][C][N][C@H1][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][Ring1][#Branch2],"(6s)-n'-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine",large
+CHEMBL403812,1.69,Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCC4)cc3F,"InChI=1S/C22H21FN4O/c23-18-12-15(14-27-10-3-11-27)13-25-21(18)16-6-8-17(9-7-16)22(28)26-20-5-2-1-4-19(20)24/h1-2,4-9,12-13H,3,10-11,14,24H2,(H,26,28)",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][C][=C][Ring1][O][F],n-(2-aminophenyl)-4-[5-(azetidin-1-ylmethyl)-3-fluoropyridin-2-yl]benzamide,medium
+CHEMBL1807870,0.99,O[C@@H](CNCCCSCCNCCc1ccccc1Cl)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H28ClN3O3S2/c23-17-5-2-1-4-15(17)8-10-24-11-13-30-12-3-9-25-14-19(28)16-6-7-18(27)20-21(16)31-22(29)26-20/h1-2,4-7,19,24-25,27-28H,3,8-14H2,(H,26,29)/t19-/m0/s1",[O][C@@H1][Branch2][Ring1][Branch1][C][N][C][C][C][S][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"7-[(1r)-2-[3-[2-[2-(2-chlorophenyl)ethylamino]ethylsulfanyl]propylamino]-1-hydroxyethyl]-4-hydroxy-3h-1,3-benzothiazol-2-one",medium
+CHEMBL481563,3.87,Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c3ccc4ncccc4c3,"InChI=1S/C25H18F3N3O2/c1-15-7-9-20(30-23(32)17-4-2-6-19(13-17)25(26,27)28)14-22(15)31-24(33)18-8-10-21-16(12-18)5-3-11-29-21/h2-14H,1H3,(H,30,32)(H,31,33)",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],n-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide,very large
+CHEMBL1592130,4.2,c1ccc(cc1)c2nnc(s2)c3ccccc3,InChI=1S/C14H10N2S/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12/h1-10H,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2,5-di(phenyl)-1,3,4-thiadiazole",very large
+CHEMBL173706,-0.35,CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2,"InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3",[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],"1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol",very small
+CHEMBL2036748,1.98,CN1CCCC(CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,"InChI=1S/C18H26Cl2N4O/c1-22-6-2-3-14(12-22)13-23-7-9-24(10-8-23)18(25)21-15-4-5-16(19)17(20)11-15/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H,21,25)",[C][N][C][C][C][C][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],"n-(3,4-dichlorophenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide",medium
+CHEMBL1800660,2.51,CCCCN(CCNC[C@H](O)c1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3,"InChI=1S/C26H35N3O5S/c1-2-3-14-29(23(32)12-17-34-16-11-19-7-5-4-6-8-19)15-13-27-18-22(31)20-9-10-21(30)24-25(20)35-26(33)28-24/h4-10,22,27,30-31H,2-3,11-18H2,1H3,(H,28,33)/t22-/m0/s1",[C][C][C][C][N][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-butyl-n-[2-[[(2r)-2-hydroxy-2-(4-hydroxy-2-oxo-3h-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-3-(2-phenylethoxy)propanamide",large
+CHEMBL2171049,1.6,Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4,"InChI=1S/C24H30ClN3O4S/c1-18-2-8-23(9-3-18)33(30,31)26-24(29)28-14-10-20(11-15-28)27-16-12-22(13-17-27)32-21-6-4-19(25)5-7-21/h2-9,20,22H,10-17H2,1H3,(H,26,29)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4-[4-(4-chlorophenoxy)piperidin-1-yl]-n-(4-methylphenyl)sulfonylpiperidine-1-carboxamide,medium
+CHEMBL1073,0.31,Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,"InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)",[C][C][=C][N][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],n-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-methylpyrazine-2-carboxamide,small
+CHEMBL280713,2.1,OC(=O)c1ccccc1Cn2nnc(n2)c3cccc(OCc4ccc5ccccc5n4)c3,"InChI=1S/C25H19N5O3/c31-25(32)22-10-3-1-7-19(22)15-30-28-24(27-29-30)18-8-5-9-21(14-18)33-16-20-13-12-17-6-2-4-11-23(17)26-20/h1-14H,15-16H2,(H,31,32)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C],2-[[5-[3-(quinolin-2-ylmethoxy)phenyl]tetrazol-2-yl]methyl]benzoic acid,large
+CHEMBL1721498,2.72,Clc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C3CC3,"InChI=1S/C16H18ClNO2/c17-14-5-3-11(4-6-14)15(19)12-7-9-18(10-8-12)16(20)13-1-2-13/h3-6,12-13H,1-2,7-10H2",[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],[4-(4-chlorobenzoyl)piperidin-1-yl]-cyclopropylmethanone,large
+CHEMBL1430654,4.02,O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c3ccccc3,"InChI=1S/C19H15N3O2/c23-18(14-8-3-1-4-9-14)21-16-12-7-13-17(20-16)22-19(24)15-10-5-2-6-11-15/h1-13H,(H2,20,21,22,23,24)",[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],n-[6-(benzoylamino)pyridin-2-yl]benzamide,very large
+CHEMBL99408,1.33,Nc1ccc2ncccc2c1,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",[N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],quinolin-6-amine,medium
+CHEMBL1917462,0.92,Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)nccc3n1CC(=O)O,"InChI=1S/C16H12Cl2N2O2S/c1-9-15(23-11-4-2-10(17)3-5-11)14-12(6-7-19-16(14)18)20(9)8-13(21)22/h2-7H,8H2,1H3,(H,21,22)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][N][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],"2-[4-chloro-3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-c]pyridin-1-yl]acetic acid",medium
+CHEMBL1824031,1.42,Brc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,"InChI=1S/C23H26BrN5O4/c24-15-1-3-19-18(11-15)29(22(31)14-33-19)10-9-28-7-5-16(6-8-28)25-12-17-2-4-20-23(26-17)27-21(30)13-32-20/h1-4,11,16,25H,5-10,12-14H2,(H,26,27,30)",[Br][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],"6-[[[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4h-pyrido[2,3-e][1,4]oxazin-3-one",medium
+CHEMBL1917455,2.28,Cc1c(Oc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)C(F)(F)F,"InChI=1S/C18H13ClF3NO3/c1-10-17(26-13-5-3-12(19)4-6-13)14-8-11(18(20,21)22)2-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,24,25)",[C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic acid,large
+CHEMBL11,2.49,CN(C)CCCN1c2ccccc2CCc3ccccc13,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n-dimethylpropan-1-amine",large
+CHEMBL14516,2.0,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3CCOCC3)C(=O)C(F)(F)F,"InChI=1S/C25H29F3N4O5/c1-16(2)22(23(35)25(26,27)28)30-21(34)15-32-19(17-6-4-3-5-7-17)9-8-18(24(32)36)29-20(33)14-31-10-12-37-13-11-31/h3-9,16,22H,10-15H2,1-2H3,(H,29,33)(H,30,34)",[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-morpholin-4-yl-n-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]acetamide",medium
+CHEMBL621,2.67,Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2,"InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2",[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Ring1],"2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,5-a]pyridin-3-one",large
+CHEMBL546,0.2,CC(C)NCC(O)COc1ccccc1OCC=C,"InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3",[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C],1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-ol,small
+CHEMBL1346348,3.16,O=C(N1CCCCC1)c2scc3CCCCc23,"InChI=1S/C14H19NOS/c16-14(15-8-4-1-5-9-15)13-12-7-3-2-6-11(12)10-17-13/h10H,1-9H2",[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][S][C][=C][C][C][C][C][C][=Ring1][=Branch2][Ring1][=Branch1],"piperidin-1-yl-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone",large
+CHEMBL452530,1.2,NC(=O)Nc1sc(cc1C(=O)N)c2ccc(OCCN3CCCCC3)cc2,"InChI=1S/C19H24N4O3S/c20-17(24)15-12-16(27-18(15)22-19(21)25)13-4-6-14(7-5-13)26-11-10-23-8-2-1-3-9-23/h4-7,12H,1-3,8-11H2,(H2,20,24)(H3,21,22,25)",[N][C][=Branch1][C][=O][N][C][S][C][=Branch1][#Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],2-(carbamoylamino)-5-[4-(2-piperidin-1-ylethoxy)phenyl]thiophene-3-carboxamide,medium
+CHEMBL10975,2.02,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,"InChI=1S/C24H23F3N4O5S/c1-14(2)19(20(33)24(25,26)27)30-18(32)12-31-21(17-9-6-10-37-17)28-11-16(22(31)34)29-23(35)36-13-15-7-4-3-5-8-15/h3-11,14,19H,12-13H2,1-2H3,(H,29,35)(H,30,32)",[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"phenylmethyl n-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate",medium
+CHEMBL588,0.87,Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23,"InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][C][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][=C][Ring1][=Branch2],"6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol",small
+CHEMBL1164652,3.58,CC(C)n1c(C)ncc1c2ccnc(Nc3ccccc3)n2,"InChI=1S/C17H19N5/c1-12(2)22-13(3)19-11-16(22)15-9-10-18-17(21-15)20-14-7-5-4-6-8-14/h4-12H,1-3H3,(H,18,20,21)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],4-(2-methyl-3-propan-2-ylimidazol-4-yl)-n-phenylpyrimidin-2-amine,very large
+CHEMBL440335,4.5,[O-]c1c2c(nn1c3ccc(Cl)cc3)c4ccccc4c[n+]2Cc5ccccc5,"InChI=1S/C23H16ClN3O/c24-18-10-12-19(13-11-18)27-23(28)22-21(25-27)20-9-5-4-8-17(20)15-26(22)14-16-6-2-1-3-7-16/h1-13,15H,14H2",[O-1][C][=C][C][=Branch1][S][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N+1][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-(4-chlorophenyl)-4-(phenylmethyl)pyrazolo[4,5-c]isoquinolin-4-ium-3-olate",very large
+CHEMBL259850,2.9,COc1ccc(CNC(=O)Nc2ncc(s2)[N+](=O)[O-])cc1,"InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1],"1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea",large
+CHEMBL241609,2.45,Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)c(O)c3,"InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H",[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],"3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one",large
+CHEMBL1258188,3.31,COc1ccc(cc1)C2=C(C)c3ccc(OC)cc3OC2=O,"InChI=1S/C18H16O4/c1-11-15-9-8-14(21-3)10-16(15)22-18(19)17(11)12-4-6-13(20-2)7-5-12/h4-10H,1-3H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][Ring1][=N][=O],7-methoxy-3-(4-methoxyphenyl)-4-methylchromen-2-one,very large
+CHEMBL1214185,1.8,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)\[C@H](C)[C@@H](O)[C@]1(C)O,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][Branch1][C@H1][Ring1][#Branch1][O][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][\C][=Branch1][=Branch2][=N][/O][C][O][C][C][O][C][\C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Branch1][=Branch1][Branch1][C][C][O],"(3r,4s,5s,6r,7r,9r,10e,11s,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one",medium
+CHEMBL479847,2.95,COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1OC,"InChI=1S/C18H15F2N3O3/c1-25-15-6-10-14(7-16(15)26-2)22-8-11(18(21)24)17(10)23-13-4-3-9(19)5-12(13)20/h3-8H,1-2H3,(H2,21,24)(H,22,23)",[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],"4-[(2,4-difluorophenyl)amino]-6,7-dimethoxyquinoline-3-carboxamide",large
+CHEMBL158766,1.37,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],"4-methylbenzene-1,2-diol",medium
+CHEMBL2110732,4.1,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4,"InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+",[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][\C][=C][\C][N][C][C][C][C][C][Ring1][=Branch1],(e)-n-[4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide,very large
+CHEMBL1364,-0.58,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2][O],"4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol",very small
+CHEMBL2059000,0.5,CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1,"InChI=1S/C14H16N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h3-4,8H,2,5-7H2,1H3,(H,15,17)(H,18,19)",[C][C][C][S][C][=N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C][S][Ring1][P],"4-oxo-4-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)amino]butanoic acid",small
+CHEMBL107920,3.84,Fc1cc(F)cc(c1)c2cc(on2)N(CCCN3CCCCCC3)Cc4ccc5OCOc5c4,"InChI=1S/C26H29F2N3O3/c27-21-13-20(14-22(28)15-21)23-16-26(34-29-23)31(11-5-10-30-8-3-1-2-4-9-30)17-19-6-7-24-25(12-19)33-18-32-24/h6-7,12-16H,1-5,8-11,17-18H2",[F][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][=C][Branch1][Branch1][O][N][=Ring1][Branch1][N][Branch1][=N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],"n-[3-(azepan-1-yl)propyl]-n-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-difluorophenyl)-1,2-oxazol-5-amine",very large
+CHEMBL230641,4.21,CC(C)c1ccccc1Nc2nc(SCc3cccs3)n[nH]2,"InChI=1S/C16H18N4S2/c1-11(2)13-7-3-4-8-14(13)17-15-18-16(20-19-15)22-10-12-6-5-9-21-12/h3-9,11H,10H2,1-2H3,(H2,17,18,19,20)",[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][#Branch2][S][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][N],"n-(2-propan-2-ylphenyl)-5-(thiophen-2-ylmethylsulfanyl)-2h-1,2,4-triazol-3-amine",very large
+CHEMBL98406,2.2,Nc1nc2ccc(F)cc2s1,"InChI=1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)",[N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],"6-fluoro-1,3-benzothiazol-2-amine",large
+CHEMBL26894,0.36,Oc1ccc(cc1)S(=O)(=O)Nc2nccs2,"InChI=1S/C9H8N2O3S2/c12-7-1-3-8(4-2-7)16(13,14)11-9-10-5-6-15-9/h1-6,12H,(H,10,11)",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"4-hydroxy-n-(1,3-thiazol-2-yl)benzenesulfonamide",small
+CHEMBL329672,3.9,Clc1cccc(Nc2ncnc3ccccc23)c1,"InChI=1S/C14H10ClN3/c15-10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,(H,16,17,18)",[Cl][C][=C][C][=C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P],n-(3-chlorophenyl)quinazolin-4-amine,very large
+CHEMBL1574150,4.36,O=C(NC1CCCC1)C(N(Cc2occc2)C(=O)c3ccc([nH]3)c4ccccc4)c5ccncc5,"InChI=1S/C28H28N4O3/c33-27(30-22-9-4-5-10-22)26(21-14-16-29-17-15-21)32(19-23-11-6-18-35-23)28(34)25-13-12-24(31-25)20-7-2-1-3-8-20/h1-3,6-8,11-18,22,26,31H,4-5,9-10,19H2,(H,30,33)",[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][Branch2][Ring1][P][N][Branch1][=Branch2][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],n-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-n-(furan-2-ylmethyl)-5-phenyl-1h-pyrrole-2-carboxamide,very large
+CHEMBL272282,1.63,CN1C(=N)N(CC(=O)c2ccc(Cl)cc2)c3ccccc13,"InChI=1S/C16H14ClN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3",[C][N][C][=Branch1][C][=N][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1],1-(4-chlorophenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone,medium
+CHEMBL128613,2.79,CN1CCN(CC1)C(=O)c2cc3cc(Br)ccc3[nH]2,"InChI=1S/C14H16BrN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],(5-bromo-1h-indol-2-yl)-(4-methylpiperazin-1-yl)methanone,large
+CHEMBL251202,2.65,COc1cccc(c1)C(=O)N2CCC(CC2)N3C(=O)Nc4ccccc34,"InChI=1S/C20H21N3O3/c1-26-16-6-4-5-14(13-16)19(24)22-11-9-15(10-12-22)23-18-8-3-2-7-17(18)21-20(23)25/h2-8,13,15H,9-12H2,1H3,(H,21,25)",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3-[1-(3-methoxybenzoyl)piperidin-4-yl]-1h-benzimidazol-2-one,large
+CHEMBL1430943,3.44,CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCC(Cc3ccccc3)CC2,"InChI=1S/C21H32N2O3S/c1-2-15-27(25,26)23-12-6-9-20(17-23)21(24)22-13-10-19(11-14-22)16-18-7-4-3-5-8-18/h3-5,7-8,19-20H,2,6,9-17H2,1H3",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],[4-(phenylmethyl)piperidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone,very large
+CHEMBL440464,0.5,CN1CCCC1c2cccnc2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",[C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],3-(1-methylpyrrolidin-2-yl)pyridine,small
+CHEMBL6399,0.9,CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc3cnccn3,"InChI=1S/C16H16N4O2S/c1-20(2)14-7-3-6-13-12(14)5-4-8-15(13)23(21,22)19-16-11-17-9-10-18-16/h3-11H,1-2H3,(H,18,19)",[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1],5-dimethylamino-n-pyrazin-2-ylnaphthalene-1-sulfonamide,medium
+CHEMBL271939,2.4,Oc1ccc(cc1)C2CC(=O)c3ccc(O)cc3O2,"InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N],7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one,large
+CHEMBL303714,0.4,NCc1nc2ccccc2[nH]1,"InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)",[N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1h-benzimidazol-2-ylmethanamine,small
+CHEMBL1559397,-0.8,OC(=O)c1cc(nc2ccc(F)cc12)c3ccncc3,"InChI=1S/C15H9FN2O2/c16-10-1-2-13-11(7-10)12(15(19)20)8-14(18-13)9-3-5-17-6-4-9/h1-8H,(H,19,20)",[O][C][=Branch1][C][=O][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],6-fluoro-2-pyridin-4-ylquinoline-4-carboxylic acid,very small
+CHEMBL1834385,2.0,Nc1nccc(n1)c2ccccc2,"InChI=1S/C10H9N3/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)",[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4-phenylpyrimidin-2-amine,medium
+CHEMBL318021,2.4,CC(CCc1cccc(OCc2ccc3ccccc3n2)c1)CC(=O)O,"InChI=1S/C22H23NO3/c1-16(13-22(24)25)9-10-17-5-4-7-20(14-17)26-15-19-12-11-18-6-2-3-8-21(18)23-19/h2-8,11-12,14,16H,9-10,13,15H2,1H3,(H,24,25)",[C][C][Branch2][Ring1][=C][C][C][C][=C][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],3-methyl-5-[3-(quinolin-2-ylmethoxy)phenyl]pentanoic acid,large
+CHEMBL279053,3.92,CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc3c(CC)noc13,"InChI=1S/C23H26ClNO4S/c1-3-6-17-20(9-8-16-19(4-2)25-29-23(16)17)28-11-5-12-30-21-10-7-15(13-18(21)24)14-22(26)27/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,26,27)",[C][C][C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][S][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl][C][=C][C][C][Branch1][Ring1][C][C][=N][O][C][Ring2][Ring1][O][=Ring1][#Branch1],"2-[3-chloro-4-[3-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetic acid",very large
+CHEMBL898,0.59,OC(=O)c1cc(ccc1O)c2ccc(F)cc2F,"InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)",[O][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],"5-(2,4-difluorophenyl)-2-hydroxybenzoic acid",small
+CHEMBL1807826,1.21,O[C@@H](CNCCSCCCNCCc1cccc(c1)C(F)(F)F)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C23H28F3N3O3S2/c24-23(25,26)16-4-1-3-15(13-16)7-9-27-8-2-11-33-12-10-28-14-19(31)17-5-6-18(30)20-21(17)34-22(32)29-20/h1,3-6,13,19,27-28,30-31H,2,7-12,14H2,(H,29,32)/t19-/m0/s1",[O][C@@H1][Branch2][Ring1][=C][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"4-hydroxy-7-[(1r)-1-hydroxy-2-[2-[3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propylsulfanyl]ethylamino]ethyl]-3h-1,3-benzothiazol-2-one",medium
+CHEMBL1917419,2.87,Cc1c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc3n1CC(=O)O,"InChI=1S/C17H13Cl2NO2S/c1-10-17(23-13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],2-[5-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,large
+CHEMBL1201203,1.49,CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4,"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+",[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"(1r,5s)-3-[di(phenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane",medium
+CHEMBL388473,2.0,Oc1cccc(c1)N2C(=O)c3ccc(O)cc3C2=O,"InChI=1S/C14H9NO4/c16-9-3-1-2-8(6-9)15-13(18)11-5-4-10(17)7-12(11)14(15)19/h1-7,16-17H",[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=O],"5-hydroxy-2-(3-hydroxyphenyl)isoindole-1,3-dione",medium
+CHEMBL2104196,1.7,NS(=O)(=O)c1ccc(NCc2ccccc2)cc1,"InChI=1S/C13H14N2O2S/c14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],4-(phenylmethylamino)benzenesulfonamide,medium
+CHEMBL652,1.13,FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)",[F][C][Branch1][C][F][Branch1][C][F][C][O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][Ring2][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][Ring1][=Branch1],"n-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide",medium
+CHEMBL28636,2.8,COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F,"InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)",[C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch2][Ring1][#Branch1][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][F][F],4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide,large
+CHEMBL1456596,1.37,C(N(Cc1ccccc1)c2nn[nH]n2)c3ccccc3,"InChI=1S/C15H15N5/c1-3-7-13(8-4-1)11-20(15-16-18-19-17-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17,18,19)",[C][Branch2][Ring1][Ring2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"n,n-bis(phenylmethyl)-2h-tetrazol-5-amine",medium
+CHEMBL358325,2.58,CN1CCN(CC1)c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)c(C)s2,"InChI=1S/C33H36N4O4S/c1-23-28(35-33(42-23)37-19-17-36(2)18-20-37)16-21-41-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][Branch2][Ring2][#C][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2][=C][Branch1][C][C][S][Ring2][Ring2][Ring1],"(2s)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid",large
+CHEMBL1689136,1.52,C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc3ccccc3,"InChI=1S/C23H27ClN2O3/c1-17-15-25(11-12-26(17)22(27)13-18-5-3-2-4-6-18)16-20-14-21(24)9-7-19(20)8-10-23(28)29/h2-7,9,14,17H,8,10-13,15-16H2,1H3,(H,28,29)/t17-/m0/s1",[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3-[4-chloro-2-[[(3s)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid,medium
+CHEMBL417727,2.23,Nc1ccc2c3ccccc3C(=O)C(=O)c2c1,"InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2",[N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S],"2-aminophenanthrene-9,10-dione",large
+CHEMBL472455,3.09,COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)c4occc4)c(OC)c1,"InChI=1S/C26H27FN2O5/c1-32-18-13-14-21(23(16-18)33-2)29(26(31)22-12-7-15-34-22)24(19-10-5-6-11-20(19)27)25(30)28-17-8-3-4-9-17/h5-7,10-17,24H,3-4,8-9H2,1-2H3,(H,28,30)",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][=Branch2][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],"n-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-n-(2,4-dimethoxyphenyl)furan-2-carboxamide",large
+CHEMBL2107366,2.9,C[C@H](C1=CNC(=S)N1)c2cccc(C)c2C,"InChI=1S/C13H16N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-7,10H,1-3H3,(H2,14,15,16)/t10-/m0/s1",[C][C@H1][Branch1][O][C][=C][N][C][=Branch1][C][=S][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],"4-[(1s)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione",large
+CHEMBL1164033,2.99,CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)cc(cc2Cl)C(F)(F)F)ccc1Cl,"InChI=1S/C17H16Cl3F3N2O3S/c1-25(2)5-6-28-15-9-11(3-4-12(15)18)24-29(26,27)16-13(19)7-10(8-14(16)20)17(21,22)23/h3-4,7-9,24H,5-6H2,1-2H3",[C][N][Branch1][C][C][C][C][O][C][=C][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][=Branch1][Cl],"2,6-dichloro-n-[4-chloro-3-(2-dimethylaminoethoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide",large
+CHEMBL1915315,2.9,Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2=O,"InChI=1S/C15H10O4/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,16-17H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],7-hydroxy-3-(4-hydroxyphenyl)chromen-2-one,large
+CHEMBL2087421,-0.4,COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N2CCN(CC2)C3CCN(C)CC3,"InChI=1S/C24H40N4O5S/c1-19-16-22(32-5)17-20(2)24(19)34(30,31)26(4)14-15-33-18-23(29)28-12-10-27(11-13-28)21-6-8-25(3)9-7-21/h16-17,21H,6-15,18H2,1-5H3",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],"4-methoxy-n,2,6-trimethyl-n-[2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide",very small
+CHEMBL129982,3.45,Nc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,"InChI=1S/C18H23ClN2O/c19-16-2-1-14(20)6-15(16)17(22)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10,20H2,(H,21,22)",[N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-5-amino-2-chlorobenzamide,very large
+CHEMBL1233689,1.51,CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,"InChI=1S/C14H21N5O4S/c1-2-3-4-24-14-17-11(15)8-12(18-14)19(6-16-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1",[C][C][C][C][S][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1],"(2r,3r,4s,5r)-2-(6-amino-2-butylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol",medium
+CHEMBL191974,4.0,Oc1ccc(cc1)c2ccc3cc(O)ccc3c2,"InChI=1S/C16H12O2/c17-15-6-3-11(4-7-15)12-1-2-14-10-16(18)8-5-13(14)9-12/h1-10,17-18H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O],6-(4-hydroxyphenyl)naphthalen-2-ol,very large
+CHEMBL1903477,1.37,NC(=O)C1=CN(Cc2ccc(F)c(F)c2)C(=O)C=C1,"InChI=1S/C13H10F2N2O2/c14-10-3-1-8(5-11(10)15)6-17-7-9(13(16)19)2-4-12(17)18/h1-5,7H,6H2,(H2,16,19)",[N][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][S],"1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carboxamide",medium
+CHEMBL564607,2.48,OC(=O)c1ccc(cc1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C25H26ClNO3/c26-22-6-5-20(18-1-3-19(4-2-18)24(29)30)10-21(22)23(28)27-14-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,27,28)(H,29,30)",[O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid,large
+CHEMBL201307,2.89,COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCC(CO)CC5,"InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)",[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][S][N][=C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C][C][C][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2],"n-(3-fluorophenyl)-2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide",large
+CHEMBL129529,1.93,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,"InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3",[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],3-(dibutylamino)propyl 4-aminobenzoate,medium
+CHEMBL2158819,2.17,OC(=O)C(N1CCC(CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)CC1)c4ccccc4,"InChI=1S/C25H30Cl2N2O3/c26-22-7-6-21(16-23(22)27)32-20-10-12-28(13-11-20)17-18-8-14-29(15-9-18)24(25(30)31)19-4-2-1-3-5-19/h1-7,16,18,20,24H,8-15,17H2,(H,30,31)",[O][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-phenylacetic acid",large
+CHEMBL1201,3.16,CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C\CCN4CCN(C)CC4)\c2c1,"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=Branch1][#C][=C][\C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][\C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],"(9z)-n,n-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide",large
+CHEMBL86754,2.19,Oc1c(I)cc(I)c2cccnc12,"InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",[O][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][=C][C][=C][N][=C][Ring1][N][Ring1][=Branch1],"5,7-diiodoquinolin-8-ol",large
+CHEMBL809,3.15,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1",[C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],"(1s,4s)-4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine",large
+CHEMBL288524,0.29,NC12CCC(CC1)(CC2)c3ccccc3,"InChI=1S/C14H19N/c15-14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-5H,6-11,15H2",[N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],1-phenylbicyclo[2.2.2]octan-4-amine,small
+CHEMBL549344,1.24,CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C,"InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)",[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C],"n-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide",medium
+CHEMBL20,-0.78,CC(=O)Nc1nnc(s1)S(=O)(=O)N,"InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)",[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],"n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide",very small
+CHEMBL11428,2.87,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C2CCCCC2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,"InChI=1S/C26H31F3N4O5/c1-16(2)21(22(35)26(27,28)29)32-20(34)14-33-23(18-11-7-4-8-12-18)30-13-19(24(33)36)31-25(37)38-15-17-9-5-3-6-10-17/h3,5-6,9-10,13,16,18,21H,4,7-8,11-12,14-15H2,1-2H3,(H,31,37)(H,32,34)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"phenylmethyl n-[2-cyclohexyl-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate",large
+CHEMBL254359,1.2,Nc1ccccc1NC(=O)c2ccc(cc2)N3CCOCC3,"InChI=1S/C17H19N3O2/c18-15-3-1-2-4-16(15)19-17(21)13-5-7-14(8-6-13)20-9-11-22-12-10-20/h1-8H,9-12,18H2,(H,19,21)",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],n-(2-aminophenyl)-4-morpholin-4-ylbenzamide,medium
+CHEMBL1477550,3.44,O=C(Nc1ccccc1)c2oc3ccccc3c2,"InChI=1S/C15H11NO2/c17-15(16-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)18-14/h1-10H,(H,16,17)",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],n-phenyl-1-benzofuran-2-carboxamide,very large
+CHEMBL371888,3.6,COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c2cc1OC,"InChI=1S/C23H22N4O3/c1-15-10-16(7-8-20(15)30-13-17-6-4-5-9-24-17)27-23-18-11-21(28-2)22(29-3)12-19(18)25-14-26-23/h4-12,14H,13H2,1-3H3,(H,25,26,27)",[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],"6,7-dimethoxy-n-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine",very large
+CHEMBL11144,2.22,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F,"InChI=1S/C25H23F4N5O5/c1-14(2)20(21(36)25(27,28)29)33-19(35)12-34-22(16-3-5-17(26)6-4-16)31-11-18(23(34)37)32-24(38)39-13-15-7-9-30-10-8-15/h3-11,14,20H,12-13H2,1-2H3,(H,32,38)(H,33,35)",[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][P][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"pyridin-4-ylmethyl n-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate",large
+CHEMBL213854,0.53,Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(F)cccc34,"InChI=1S/C21H17FN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][O][Ring1][#Branch1],"2-[3-(8-fluoroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid",small
+CHEMBL213029,1.68,COc1ccc2c(c1)c(CC(=O)O)c(C)n2c3ccnc4cc(Cl)ccc34,"InChI=1S/C21H17ClN2O3/c1-12-16(11-21(25)26)17-10-14(27-2)4-6-19(17)24(12)20-7-8-23-18-9-13(22)3-5-15(18)20/h3-10H,11H2,1-2H3,(H,25,26)",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],2-[1-(7-chloroquinolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetic acid,medium
+CHEMBL2036594,2.8,COc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,"InChI=1S/C19H20N6O4/c1-27-15-4-2-3-13(11-15)22-19-24-23-18(29-19)17(26)21-14-5-6-16(20-12-14)25-7-9-28-10-8-25/h2-6,11-12H,7-10H2,1H3,(H,21,26)(H,22,24)",[C][O][C][=C][C][=C][C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],"5-[(3-methoxyphenyl)amino]-n-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL214376,3.1,CC(C)Oc1cc(OCCCN2CCCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13,"InChI=1S/C25H29ClN4O4/c1-16(2)34-21-13-17(31-11-5-10-30-8-3-4-9-30)12-19-22(21)25(28-14-27-19)29-23-18(26)6-7-20-24(23)33-15-32-20/h6-7,12-14,16H,3-5,8-11,15H2,1-2H3,(H,27,28,29)",[C][C][Branch1][C][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=C][Ring2][Ring1][=C][Ring1][P],"n-(5-chloro-1,3-benzodioxol-4-yl)-5-propan-2-yloxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine",large
+CHEMBL2110360,3.13,CCN(CC)CCOc1ccc(cc1OC)N(C)C(=O)c2ccc(cc2)c3ccc(cc3)C(F)(F)F,"InChI=1S/C28H31F3N2O3/c1-5-33(6-2)17-18-36-25-16-15-24(19-26(25)35-4)32(3)27(34)22-9-7-20(8-10-22)21-11-13-23(14-12-21)28(29,30)31/h7-16,19H,5-6,17-18H2,1-4H3",[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],n-[4-(2-diethylaminoethoxy)-3-methoxyphenyl]-n-methyl-4-[4-(trifluoromethyl)phenyl]benzamide,large
+CHEMBL378730,1.27,Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(Cl)cccc34,"InChI=1S/C21H17ClN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][O][Ring1][#Branch1],"2-[3-(8-chloroquinolin-4-yl)-2,5-dimethylindol-1-yl]acetic acid",medium
+CHEMBL1545465,2.42,COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3occc3,"InChI=1S/C18H19NO4/c1-22-15-6-4-13(5-7-15)17(20)14-8-10-19(11-9-14)18(21)16-3-2-12-23-16/h2-7,12,14H,8-11H2,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],[1-(furan-2-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone,large
+CHEMBL263655,1.2,CN1SC(=NC1=O)NCc2ccccc2,"InChI=1S/C10H11N3OS/c1-13-10(14)12-9(15-13)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12,14)",[C][N][S][C][=Branch1][=Branch1][=N][C][Ring1][Branch1][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-methyl-5-(phenylmethylamino)-1,2,4-thiadiazol-3-one",medium
+CHEMBL244936,3.3,CC(C)N1CCC[C@H](CN2C(=Nc3ccc(cc3C2=O)c4ccc(Cl)cc4)C)C1,"InChI=1S/C24H28ClN3O/c1-16(2)27-12-4-5-18(14-27)15-28-17(3)26-23-11-8-20(13-22(23)24(28)29)19-6-9-21(25)10-7-19/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1",[C][C][Branch1][C][C][N][C][C][C][C@H1][Branch2][Ring2][C][C][N][C][=Branch2][Ring1][O][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],6-(4-chlorophenyl)-2-methyl-3-[[(3s)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one,large
+CHEMBL57531,2.06,Nc1ncc2cc(c(N)nc2n1)c3c(Br)cccc3Br,"InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)",[N][C][=N][C][=C][C][=C][Branch1][N][C][Branch1][C][N][=N][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Br],"6-(2,6-dibromophenyl)pyrido[6,5-d]pyrimidine-2,7-diamine",medium
+CHEMBL1212983,3.41,Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc3ccccc3,"InChI=1S/C17H17N3OS/c1-10-8-11(2)20-17-13(10)14(18)15(22-17)16(21)19-9-12-6-4-3-5-7-12/h3-8H,9,18H2,1-2H3,(H,19,21)",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Branch1][Branch2][S][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"3-amino-4,6-dimethyl-n-(phenylmethyl)thieno[5,4-b]pyridine-2-carboxamide",very large
+CHEMBL1972934,1.19,Nc1ncnc2sccc12,"InChI=1S/C6H5N3S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H,(H2,7,8,9)",[N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],"thieno[3,2-e]pyrimidin-4-amine",medium
+CHEMBL140642,3.0,CC(O)(C(=O)Nc1ccc2c(c1)c3ccccc3S2(=O)=O)C(F)(F)F,"InChI=1S/C16H12F3NO4S/c1-15(22,16(17,18)19)14(21)20-9-6-7-13-11(8-9)10-4-2-3-5-12(10)25(13,23)24/h2-8,22H,1H3,(H,20,21)",[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][Branch1][C][F][Branch1][C][F][F],"n-(5,5-dioxodibenzothiophen-2-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide",large
+CHEMBL914,0.42,CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,"InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[4-[1-hydroxy-4-[4-[hydroxy-di(phenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid,small
+CHEMBL132293,1.09,OC[C@H](O)C(=O)N1CCC(=CC1)c2ccc(cc2F)N3C[C@H](COc4ccon4)OC3=O,"InChI=1S/C21H22FN3O7/c22-17-9-14(25-10-15(32-21(25)29)12-30-19-5-8-31-23-19)1-2-16(17)13-3-6-24(7-4-13)20(28)18(27)11-26/h1-3,5,8-9,15,18,26-27H,4,6-7,10-12H2/t15-,18+/m1/s1",[O][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O],"(5r)-3-[4-[1-[(2s)-2,3-dihydroxypropanoyl]-3,6-dihydro-2h-pyridin-4-yl]-3-fluorophenyl]-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one",medium
+CHEMBL416,1.97,COc1c2OC(=O)C=Cc2cc3ccoc13,"InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",[C][O][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][C][C][=C][O][C][Ring1][=C][=Ring1][Branch1],"9-methoxyfuro[3,2-g]chromen-7-one",medium
+CHEMBL1626156,2.98,OCCNCc1cc(Br)ccc1OCc2ccc(Cl)cc2,"InChI=1S/C16H17BrClNO2/c17-14-3-6-16(13(9-14)10-19-7-8-20)21-11-12-1-4-15(18)5-2-12/h1-6,9,19-20H,7-8,10-11H2",[O][C][C][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol,large
+CHEMBL193240,3.95,FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl,"InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)",[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl],"3-(cyclopropylmethoxy)-n-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide",very large
+CHEMBL151592,1.09,Cc1cccc(C(=O)N)c1NC(=O)c2ccccc2,"InChI=1S/C15H14N2O2/c1-10-6-5-9-12(14(16)18)13(10)17-15(19)11-7-3-2-4-8-11/h2-9H,1H3,(H2,16,18)(H,17,19)",[C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(benzoylamino)-3-methylbenzamide,medium
+CHEMBL1288960,-0.4,Cc1nnc(N)s1,"InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6)",[C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1],"5-methyl-1,3,4-thiadiazol-2-amine",very small
+CHEMBL550904,3.61,CC(C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3,"InChI=1S/C20H20N2O5S2/c1-13(2)26-16-10-14(19(23)22-20-21-8-9-28-20)11-17(12-16)27-15-4-6-18(7-5-15)29(3,24)25/h4-13H,1-3H3,(H,21,22,23)",[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][P][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"3-(4-methylsulfonylphenoxy)-5-propan-2-yloxy-n-(1,3-thiazol-2-yl)benzamide",very large
+CHEMBL1952147,2.19,NS(=O)(=O)c1ccc(CCNc2ccc3nnc(c4ccccc4)n3n2)cc1,"InChI=1S/C19H18N6O2S/c20-28(26,27)16-8-6-14(7-9-16)12-13-21-17-10-11-18-22-23-19(25(18)24-17)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,21,24)(H2,20,26,27)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch2],"4-[2-[(3-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-6-yl)amino]ethyl]benzenesulfonamide",large
+CHEMBL595,2.8,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,"InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)",[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1],"5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione",large
+CHEMBL516441,4.05,CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)c3cccc(F)c3)c4ccccc4,"InChI=1S/C25H22FN3O/c1-2-20(16-9-4-3-5-10-16)29-25(30)22-19-13-6-7-14-21(19)28-24(23(22)27)17-11-8-12-18(26)15-17/h3-15,20H,2,27H2,1H3,(H,29,30)/t20-/m0/s1",[C][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-amino-2-(3-fluorophenyl)-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,very large
+CHEMBL237888,2.0,CN1C(=O)C=C(CCc2ccccc2)N=C1N,"InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)",[C][N][C][=Branch1][C][=O][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N],2-amino-3-methyl-6-(2-phenylethyl)pyrimidin-4-one,medium
+CHEMBL2171037,1.7,CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,"InChI=1S/C25H32Cl2N4O4S/c1-29(2)18-3-6-22(7-4-18)36(33,34)28-25(32)31-13-9-19(10-14-31)30-15-11-20(12-16-30)35-21-5-8-23(26)24(27)17-21/h3-8,17,19-20H,9-16H2,1-2H3,(H,28,32)",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-n-(4-dimethylaminophenyl)sulfonylpiperidine-1-carboxamide",medium
+CHEMBL235851,3.3,COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC,"InChI=1S/C16H14ClN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-11(17)13(21)5-9/h3-8,21H,1-2H3,(H,18,19,20)",[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],"2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol",large
+CHEMBL414017,2.22,Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1,"InChI=1S/C15H13Cl2N5/c16-11-3-1-8(5-12(11)17)7-20-9-2-4-13-10(6-9)14(18)22-15(19)21-13/h1-6,20H,7H2,(H4,18,19,21,22)",[N][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][Ring1][S][=N][Ring2][Ring1][Branch1],"n6-[(3,4-dichlorophenyl)methyl]quinazoline-2,4,6-triamine",large
+CHEMBL445102,2.25,OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4,"InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2",[O][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4-(4-chlorophenyl)-1-(1h-indol-3-ylmethyl)piperidin-4-ol,large
+CHEMBL256322,0.95,CCNCc1cnc(s1)c2ccc(cc2)C(=O)Nc3ccccc3N,"InChI=1S/C19H20N4OS/c1-2-21-11-15-12-22-19(25-15)14-9-7-13(8-10-14)18(24)23-17-6-4-3-5-16(17)20/h3-10,12,21H,2,11,20H2,1H3,(H,23,24)",[C][C][N][C][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N],"n-(2-aminophenyl)-4-[5-(ethylaminomethyl)-1,3-thiazol-2-yl]benzamide",medium
+CHEMBL586702,3.04,FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5,"InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2",[F][C][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],"2-(difluoromethyl)-1-[4,6-di(morpholin-4-yl)-1,3,5-triazin-2-yl]benzimidazole",large
+CHEMBL1345229,2.26,CC1CCN(CC1)C(=O)c2scc3OCCOc23,"InChI=1S/C13H17NO3S/c1-9-2-4-14(5-3-9)13(15)12-11-10(8-18-12)16-6-7-17-11/h8-9H,2-7H2,1H3",[C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][O][C][C][O][C][=Ring1][=Branch2][Ring1][=Branch1],"2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl-(4-methylpiperidin-1-yl)methanone",large
+CHEMBL448483,3.1,C[C@H](NC1=NC(=O)C(C)(S1)C(F)(F)F)c2ccccc2F,"InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12?/m0/s1",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring2][S][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F],"2-[[(1s)-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one",large
+CHEMBL1538897,3.4,COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c2ccc(Br)cc2,"InChI=1S/C16H15BrClNO4S/c1-23-15-7-4-12(18)10-14(15)19-16(20)8-9-24(21,22)13-5-2-11(17)3-6-13/h2-7,10H,8-9H2,1H3,(H,19,20)",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3-(4-bromophenyl)sulfonyl-n-(5-chloro-2-methoxyphenyl)propanamide,very large
+CHEMBL1302214,0.98,Nc1ccc(cc1)S(=O)(=O)N2CCCC2,"InChI=1S/C10H14N2O2S/c11-9-3-5-10(6-4-9)15(13,14)12-7-1-2-8-12/h3-6H,1-2,7-8,11H2",[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],4-pyrrolidin-1-ylsulfonylaniline,medium
+CHEMBL480818,3.89,CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)c3ccccc3)c4ccccc4,"InChI=1S/C25H23N3O/c1-2-20(17-11-5-3-6-12-17)28-25(29)22-19-15-9-10-16-21(19)27-24(23(22)26)18-13-7-4-8-14-18/h3-16,20H,2,26H2,1H3,(H,28,29)/t20-/m0/s1",[C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-amino-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,very large
+CHEMBL219445,4.04,COc1cc2ncnc(N3CC[C@H](C3)Oc4cnc5ccccc5n4)c2cc1OC,"InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1",[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],"6,7-dimethoxy-4-[(3r)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline",very large
+CHEMBL1562923,2.5,Cc1ccc(cc1)n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C,"InChI=1S/C21H22N2O3S/c1-14-5-9-18(10-6-14)23-16(3)13-20(17(23)4)21(24)22-27(25,26)19-11-7-15(2)8-12-19/h5-13H,1-4H3,(H,22,24)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C],"2,5-dimethyl-1-(4-methylphenyl)-n-(4-methylphenyl)sulfonylpyrrole-3-carboxamide",large
+CHEMBL1683934,2.16,O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc2ccccc2c3ccccc3)c4ccc(O)c5NC(=O)C=Cc45,"InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1",[O][C@@H1][Branch2][Ring2][N][C][N][C][C][C][C][C][C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1],[1-[9-[[(2r)-2-hydroxy-2-(8-hydroxy-2-oxo-1h-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] n-(2-phenylphenyl)carbamate,large
+CHEMBL2088121,-0.62,COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,"InChI=1S/C21H26FN3O5/c1-23(2)9-13-10-24(6-7-30-13)18-16(22)8-14-17(20(18)29-3)25(12-4-5-12)11-15(19(14)26)21(27)28/h8,11-13H,4-7,9-10H2,1-3H3,(H,27,28)/t13-/m0/s1",[C][O][C][=C][Branch1][P][N][C][C][O][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=Branch1][S][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch2][=Ring1][#Branch2][C][=Branch1][C][=O][O],1-cyclopropyl-7-[(2s)-2-(dimethylaminomethyl)morpholin-4-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid,very small
+CHEMBL1870155,3.01,O=C(NC1CCCCC1)c2cccnc2Sc3ccccc3,"InChI=1S/C18H20N2OS/c21-17(20-14-8-3-1-4-9-14)16-12-7-13-19-18(16)22-15-10-5-2-6-11-15/h2,5-7,10-14H,1,3-4,8-9H2,(H,20,21)",[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],n-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide,large
+CHEMBL135,3.72,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O],"(8r,9s,13s,14s,17s)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol",very large
+CHEMBL1405,3.4,C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",[C][C@][C][C][C@H1][C@@H1][Branch1][S][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],"(8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one",very large
+CHEMBL2107486,2.1,C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)SC3CN(C3)C4=NCCS4,"InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1",[C][C@@H1][Branch1][C][O][C@@H1][C@H1][C@@H1][Branch1][C][C][C][=Branch2][Ring1][=C][=C][Branch1][Branch2][N][Ring1][=Branch1][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][C][C][N][Branch1][Ring2][C][Ring1][Ring2][C][=N][C][C][S][Ring1][Branch1],"2,2-dimethylpropanoyloxymethyl (4r,5s,6s)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate",large
+CHEMBL1917450,-0.83,Cc1c(c2c(NS(=O)(=O)C)cccc2n1CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,"InChI=1S/C18H17ClN2O6S2/c1-11-18(29(26,27)13-8-6-12(19)7-9-13)17-14(20-28(2,24)25)4-3-5-15(17)21(11)10-16(22)23/h3-9,20H,10H2,1-2H3,(H,22,23)",[C][C][=C][Branch2][Ring1][=N][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][N][Ring1][=C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2-[3-(4-chlorophenyl)sulfonyl-4-methanesulfonamido-2-methylindol-1-yl]acetic acid,very small
+CHEMBL33899,3.89,CC\C(=C(/c1ccccc1)\c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3,"InChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23-",[C][C][\C][=Branch2][Ring1][=N][=C][Branch1][=Branch2][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][\C][=C][\C][=Branch1][C][=O][O][C][=C][Ring1][O][\C][=C][C][=C][C][=C][Ring1][=Branch1],"(e)-3-[4-[(z)-1,2-di(phenyl)but-1-enyl]phenyl]prop-2-enoic acid",very large
+CHEMBL101,0.45,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][S][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"4-butyl-1,2-di(phenyl)pyrazolidine-3,5-dione",small
+CHEMBL1312533,2.79,CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc3ccc(Cl)c(c3)C(F)(F)F,"InChI=1S/C18H21ClF3N3O2/c1-10(26)23-12-7-13-3-2-4-14(8-12)25(13)17(27)24-11-5-6-16(19)15(9-11)18(20,21)22/h5-6,9,12-14H,2-4,7-8H2,1H3,(H,23,26)(H,24,27)",[C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],7-acetamido-n-[4-chloro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxamide,large
+CHEMBL1951032,2.4,COc1c(Nc2ccc(nc2C)S(=O)(=O)C)ncnc1OC3CCN(CC3)C(=O)OC(C)C,"InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)",[C][O][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][N][=C][Ring2][Ring1][C][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate,large
+CHEMBL1650732,1.91,C[C@H](Nc1nc(Nc2cc(C)[nH]n2)cc(n1)N3CCOCC3)c4ncc(F)cn4,"InChI=1S/C18H22FN9O/c1-11-7-15(27-26-11)23-14-8-16(28-3-5-29-6-4-28)25-18(24-14)22-12(2)17-20-9-13(19)10-21-17/h7-10,12H,3-6H2,1-2H3,(H3,22,23,24,25,26,27)/t12-/m0/s1",[C][C@H1][Branch2][Ring1][P][N][C][=N][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],"n-[(1s)-1-(5-fluoropyrimidin-2-yl)ethyl]-n'-(5-methyl-1h-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine",medium
+CHEMBL213294,2.94,COc1ccc(NC(=O)CSc2nnc(C)n2c3ccc(C)cc3)cc1,"InChI=1S/C19H20N4O2S/c1-13-4-8-16(9-5-13)23-14(2)21-22-19(23)26-12-18(24)20-15-6-10-17(25-3)11-7-15/h4-11H,12H2,1-3H3,(H,20,24)",[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],"n-(4-methoxyphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide",large
+CHEMBL1715893,-1.4,CC1CC(CN)CC(CO)C1,"InChI=1S/C9H19NO/c1-7-2-8(5-10)4-9(3-7)6-11/h7-9,11H,2-6,10H2,1H3",[C][C][C][C][Branch1][Ring1][C][N][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch2],[3-(aminomethyl)-5-methylcyclohexyl]methanol,very small
+CHEMBL1486187,2.06,FC(F)(F)c1nnc2ccc(NCc3cccnc3)nn12,"InChI=1S/C12H9F3N6/c13-12(14,15)11-19-18-10-4-3-9(20-21(10)11)17-7-8-2-1-5-16-6-8/h1-6H,7H2,(H,17,20)",[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][P][Ring1][=C],"n-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-amine",medium
+CHEMBL61946,2.3,CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2,"InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-diethylaminoethyl 1-phenylcyclopentane-1-carboxylate,large
+CHEMBL1907194,1.38,OC1(CNCCc2ccccc12)c3ccccc3,"InChI=1S/C16H17NO/c18-16(14-7-2-1-3-8-14)12-17-11-10-13-6-4-5-9-15(13)16/h1-9,17-18H,10-12H2",[O][C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-phenyl-2,3,4,5-tetrahydro-3-benzazepin-1-ol",medium
+CHEMBL126,0.67,CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2,"InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1",[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],"n-[[(5s)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide",small
+CHEMBL425300,2.9,Cc1cnc(NC(=O)Cc2ccccc2)s1,"InChI=1S/C12H12N2OS/c1-9-8-13-12(16-9)14-11(15)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,13,14,15)",[C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C],"n-(5-methyl-1,3-thiazol-2-yl)-2-phenylacetamide",large
+CHEMBL301359,1.0,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,[C][=C][C][=C][N][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],quinazoline,medium
+CHEMBL1807817,2.54,O[C@@H](CNCCSCCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H28N2O4S2/c25-18-8-7-17(21-20(18)24-22(27)30-21)19(26)15-23-10-14-29-13-4-11-28-12-9-16-5-2-1-3-6-16/h1-3,5-8,19,23,25-26H,4,9-15H2,(H,24,27)/t19-/m0/s1",[O][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][S][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"4-hydroxy-7-[(1r)-1-hydroxy-2-[2-[3-(2-phenylethoxy)propylsulfanyl]ethylamino]ethyl]-3h-1,3-benzothiazol-2-one",large
+CHEMBL1064,3.7,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1",[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@@H1][Ring2][Ring1][=Branch1][Ring1][P],"[(1s,3r,7s,8s,8ar)-8-[2-[(2r,4r)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate",very large
+CHEMBL1689129,1.1,C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccccc3Cl,"InChI=1S/C22H24Cl2N2O4/c1-15-12-25(13-17-10-18(23)6-7-20(17)30-14-22(28)29)8-9-26(15)21(27)11-16-4-2-3-5-19(16)24/h2-7,10,15H,8-9,11-14H2,1H3,(H,28,29)/t15-/m0/s1",[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2-[4-chloro-2-[[(3s)-4-[2-(2-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid,medium
+CHEMBL254370,2.14,CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3ccccc3,"InChI=1S/C22H23N3O4/c1-4-15(13-9-6-5-7-10-13)23-17-18(21(28)20(17)27)24-16-12-8-11-14(19(16)26)22(29)25(2)3/h5-12,15,23-24,26H,4H2,1-3H3/t15-/m1/s1",[C][C][C@@H1][Branch2][Ring2][Branch1][N][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"3-[[3,4-dioxo-2-[[(1r)-1-phenylpropyl]amino]-1-cyclobutenyl]amino]-2-hydroxy-n,n-dimethylbenzamide",large
+CHEMBL184721,3.2,Cc1ccc(NC(=O)c2cccc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccccn5)cc4,"InChI=1S/C31H30N4O4/c1-22-8-11-25(33-31(37)24-5-4-7-27(19-24)35-15-17-38-18-16-35)20-29(22)34-30(36)23-9-12-28(13-10-23)39-21-26-6-2-3-14-32-26/h2-14,19-20H,15-18,21H2,1H3,(H,33,37)(H,34,36)",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C],n-[4-methyl-3-[[4-(pyridin-2-ylmethoxy)benzoyl]amino]phenyl]-3-morpholin-4-ylbenzamide,large
+CHEMBL354788,1.2,NC1=NC(Nc2c(F)ccc(F)c12)c3occc3,"InChI=1S/C12H9F2N3O/c13-6-3-4-7(14)10-9(6)11(15)17-12(16-10)8-2-1-5-18-8/h1-5,12,16H,(H2,15,17)",[N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][N][Ring1][Branch2][C][O][C][=C][C][=Ring1][Branch1],"5,8-difluoro-2-furan-2-yl-1,2-dihydroquinazolin-4-amine",medium
+CHEMBL561368,3.57,CC(C)NC(=O)c1cnc(N2CCC(CC2)N3C(=O)OCc4ccccc34)c(Cl)c1,"InChI=1S/C22H25ClN4O3/c1-14(2)25-21(28)16-11-18(23)20(24-12-16)26-9-7-17(8-10-26)27-19-6-4-3-5-15(19)13-30-22(27)29/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,25,28)",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][N][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],"5-chloro-6-[4-(2-oxo-4h-3,1-benzoxazin-1-yl)piperidin-1-yl]-n-propan-2-ylpyridine-3-carboxamide",very large
+CHEMBL51,2.9,Fc1ccc(cc1)C(=O)C2CCN(CCN3C(=O)Nc4ccccc4C3=O)CC2,"InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2],"3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1h-quinazoline-2,4-dione",large
+CHEMBL186422,1.32,O=C1Nc2ccccc2C=C1,"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2],1h-quinolin-2-one,medium
+CHEMBL1978713,3.85,COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,"InChI=1S/C18H19N3O2S/c1-10-8-11(2)21-18-14(10)15(19)16(24-18)17(22)20-9-12-4-6-13(23-3)7-5-12/h4-8H,9,19H2,1-3H3,(H,20,22)",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=C][Ring2][Ring1][=Branch1],"3-amino-n-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[5,4-b]pyridine-2-carboxamide",very large
+CHEMBL1576727,2.92,COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3,"InChI=1S/C20H20FNO3/c1-25-18-8-4-14(5-9-18)19(23)15-10-12-22(13-11-15)20(24)16-2-6-17(21)7-3-16/h2-9,15H,10-13H2,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],[1-(4-fluorobenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone,large
+CHEMBL2177390,1.3,CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4,"InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1",[C][C][Branch1][C][C][N][C][C@@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=N][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"(2s)-2-(4-chlorophenyl)-1-[4-[(5r,7r)-7-hydroxy-5-methyl-6,7-dihydro-5h-cyclopenta[e]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one",medium
+CHEMBL22033,1.8,COc1cc(ccc1Cn2ncc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,"InChI=1S/C28H28N4O6S/c1-37-26-15-19(27(33)31-39(35,36)24-9-3-2-4-10-24)11-12-21(26)18-32-25-16-22(14-13-20(25)17-29-32)30-28(34)38-23-7-5-6-8-23/h2-4,9-17,23H,5-8,18H2,1H3,(H,30,34)(H,31,33)",[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][N][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],cyclopentyl n-[1-[[2-methoxy-4-(phenylsulfonylcarbamoyl)phenyl]methyl]indazol-6-yl]carbamate,medium
+CHEMBL1624529,0.3,NC1C2CN(CC12)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(F)cc5F,"InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)",[N][C][C][C][N][Branch1][#Branch1][C][C][Ring1][=Branch1][Ring1][Branch1][C][=N][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=C][Ring1][=C][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],"7-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",small
+CHEMBL1399152,2.58,[O-][N+](=O)c1ccc2c(c1)nc3CCCCCn23,"InChI=1S/C12H13N3O2/c16-15(17)9-5-6-11-10(8-9)13-12-4-2-1-3-7-14(11)12/h5-6,8H,1-4,7H2",[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][C][C][C][C][C][N][Ring1][O][Ring1][#Branch1],"3-nitro-7,8,9,10-tetrahydro-6h-azepino[1,2-a]benzimidazole",large
+CHEMBL1824030,0.52,Oc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,"InChI=1S/C23H27N5O5/c29-17-2-4-19-18(11-17)28(22(31)14-33-19)10-9-27-7-5-15(6-8-27)24-12-16-1-3-20-23(25-16)26-21(30)13-32-20/h1-4,11,15,24,29H,5-10,12-14H2,(H,25,26,30)",[O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],"6-[[[1-[2-(6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4h-pyrido[2,3-e][1,4]oxazin-3-one",small
+CHEMBL250124,3.61,COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4cccc(OC(F)(F)F)c4)nc2c1,"InChI=1S/C25H28F3N3O2/c1-16-11-24(31-23-14-20(32-2)9-10-22(16)23)30-19-7-4-6-18(13-19)29-15-17-5-3-8-21(12-17)33-25(26,27)28/h3,5,8-12,14,18-19,29H,4,6-7,13,15H2,1-2H3,(H,30,31)/t18-,19-/m0/s1",[C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][N][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],"(1s,3s)-n'-(7-methoxy-4-methylquinolin-2-yl)-n-[[3-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,3-diamine",very large
+CHEMBL1198335,3.9,COc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1,"InChI=1S/C20H22N4O2/c1-25-15-7-4-6-14(12-15)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,21,22,23,24)",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],"n-(3-methoxyphenyl)-n'-(oxolan-2-ylmethyl)quinazoline-2,4-diamine",very large
+CHEMBL226906,1.15,Cc1ccsc1CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3,"InChI=1S/C17H12ClN3O3S/c1-8-4-5-25-12(8)7-21-17(24)13-14(16(23)20-21)19-11-6-9(18)2-3-10(11)15(13)22/h2-6H,7H2,1H3,(H,19,22)(H,20,23)",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C],"7-chloro-2-[(3-methylthiophen-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione",medium
+CHEMBL1212988,2.53,Cc1cc(C)c2c(N)c(sc2n1)C(=O)NC3CC3,"InChI=1S/C13H15N3OS/c1-6-5-7(2)15-13-9(6)10(14)11(18-13)12(17)16-8-3-4-8/h5,8H,3-4,14H2,1-2H3,(H,16,17)",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Branch1][Branch2][S][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],"3-amino-n-cyclopropyl-4,6-dimethylthieno[5,4-b]pyridine-2-carboxamide",large
+CHEMBL393714,2.61,CN1C(=O)c2c(onc2c3ccccc3)C=C1c4ccncc4,"InChI=1S/C18H13N3O2/c1-21-14(12-7-9-19-10-8-12)11-15-16(18(21)22)17(20-23-15)13-5-3-2-4-6-13/h2-11H,1H3",[C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1],"5-methyl-3-phenyl-6-pyridin-4-yl-[1,2]oxazolo[4,5-c]pyridin-4-one",large
+CHEMBL404108,1.02,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,"InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)",[C][C][=C][C][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1],2-[2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl]acetic acid,medium
+CHEMBL51781,2.72,COC(=O)CCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,"InChI=1S/C19H15NO5/c1-25-17(22)9-8-16(21)20-11-6-7-14-15(10-11)12-4-2-3-5-13(12)18(23)19(14)24/h2-7,10H,8-9H2,1H3,(H,20,21)",[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],"methyl 4-[(9,10-dioxophenanthren-3-yl)amino]-4-oxobutanoate",large
+CHEMBL1887445,3.2,CCCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4ccccc24,"InChI=1S/C22H24N4O/c1-2-8-20(27)25-13-15-26(16-14-25)22-19-12-7-6-11-18(19)21(23-24-22)17-9-4-3-5-10-17/h3-7,9-12H,2,8,13-16H2,1H3",[C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]butan-1-one,large
+CHEMBL514201,3.6,C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c3cc4c(cn(C)c4cc3Cl)C(=O)C(=O)N(C)C,"InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1",[C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][=C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C],"2-[6-chloro-5-[(2r,5s)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-n,n-dimethyl-2-oxoacetamide",very large
+CHEMBL259515,1.13,CN1SC(=NC1=O)NC(=O)c2ccccc2,"InChI=1S/C10H9N3O2S/c1-13-10(15)12-9(16-13)11-8(14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12,14,15)",[C][N][S][C][=Branch1][=Branch1][=N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-(2-methyl-3-oxo-1,2,4-thiadiazol-5-yl)benzamide",medium
+CHEMBL1922267,2.87,C[C@H]1[C@@H]2CN(CCN3CCOCC3)CC[C@H]2Cc4[nH]c5ccc(cc5c14)C(F)(F)F,"InChI=1S/C23H30F3N3O/c1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21/h2-3,13,15-16,19,27H,4-12,14H2,1H3/t15-,16-,19-/m0/s1",[C][C@H1][C@@H1][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C@H1][Ring1][=C][C][C][NH1][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F],"(4as,11s,11ar)-11-methyl-2-(2-morpholin-4-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole",large
+CHEMBL500,-0.12,CC(C)NCC(O)COc1cccc2[nH]ccc12,"InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3",[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol,small
+CHEMBL1650725,1.75,C[C@H](Nc1ncc(C)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,"InChI=1S/C15H17FN8/c1-8-5-19-15(20-10(3)14-17-6-11(16)7-18-14)22-13(8)21-12-4-9(2)23-24-12/h4-7,10H,1-3H3,(H3,19,20,21,22,23,24)/t10-/m0/s1",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=N][C][=C][Branch1][C][C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],"n-[(1s)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-n'-(5-methyl-1h-pyrazol-3-yl)pyrimidine-2,4-diamine",medium
+CHEMBL91863,2.85,Cc1ccccc1Nc2ncnc3ccccc23,"InChI=1S/C15H13N3/c1-11-6-2-4-8-13(11)18-15-12-7-3-5-9-14(12)16-10-17-15/h2-10H,1H3,(H,16,17,18)",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],n-(2-methylphenyl)quinazolin-4-amine,large
+CHEMBL1454,0.81,C1CN2C[C@@H](N=C2S1)c3ccccc3,"InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1",[C][C][N][C][C@@H1][Branch1][Branch2][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],"(6s)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole",small
+CHEMBL391565,1.72,COc1ccc(NC(=O)c2ccnc(N)n2)cc1,"InChI=1S/C12H12N4O2/c1-18-9-4-2-8(3-5-9)15-11(17)10-6-7-14-12(13)16-10/h2-7H,1H3,(H,15,17)(H2,13,14,16)",[C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][S],2-amino-n-(4-methoxyphenyl)pyrimidine-4-carboxamide,medium
+CHEMBL217354,3.44,CC(C)c1ccccc1Cc2cc(C(=O)Nc3ccc(cc3)S(=O)(=O)c4ccccc4C(C)(C)C)c(O)c(O)c2O,"InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)",[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][=C][O],"n-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide",very large
+CHEMBL1271394,3.21,CN(c1ccnc(Nc2cccc(c2)S(=O)(=O)C)n1)c3cccc4[nH]ncc34,"InChI=1S/C19H18N6O2S/c1-25(17-8-4-7-16-15(17)12-21-24-16)18-9-10-20-19(23-18)22-13-5-3-6-14(11-13)28(2,26)27/h3-12H,1-2H3,(H,21,24)(H,20,22,23)",[C][N][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][Ring1][P][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],"n'-(1h-indazol-4-yl)-n'-methyl-n-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine",large
+CHEMBL1289926,3.8,CNC(=O)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2,"InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][O][\C][=C][\C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][C][Ring1][=N][=C][Ring1][P],n-methyl-2-[[3-[(e)-2-pyridin-2-ylethenyl]-1h-indazol-6-yl]sulfanyl]benzamide,very large
+CHEMBL2094541,1.4,COc1cc(OC)nc(n1)N2N=CC(=C(Cl)C2=O)Cl,"InChI=1S/C10H8Cl2N4O3/c1-18-6-3-7(19-2)15-10(14-6)16-9(17)8(12)5(11)4-13-16/h3-4H,1-2H3",[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][=Branch1][Ring2][=N][Ring1][Branch2][N][N][=C][C][=Branch1][=Branch2][=C][Branch1][C][Cl][C][Ring1][#Branch1][=O][Cl],"4,5-dichloro-2-(4,6-dimethoxypyrimidin-2-yl)pyridazin-3-one",medium
+CHEMBL128506,1.71,CN1CCN(CC1)C(=O)c2cc3ccccc3n2C,"InChI=1S/C15H19N3O/c1-16-7-9-18(10-8-16)15(19)14-11-12-5-3-4-6-13(12)17(14)2/h3-6,11H,7-10H2,1-2H3",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],(1-methylindol-2-yl)-(4-methylpiperazin-1-yl)methanone,medium
+CHEMBL430854,2.6,CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1,"InChI=1S/C21H24ClN5O2/c1-27(2)13-18(28)14-29-19-9-7-17(8-10-19)25-21-23-12-11-20(26-21)24-16-5-3-15(22)4-6-16/h3-12,18,28H,13-14H2,1-2H3,(H2,23,24,25,26)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],1-[4-[[4-[(4-chlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylaminopropan-2-ol,large
+CHEMBL219861,2.14,CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@H](O)CO5,"InChI=1S/C25H26N4O5S/c1-14(2)11-28-24-21(22(31)27(3)25(28)33)20(23(32)29-12-16(30)13-34-29)19(35-24)10-15-8-9-26-18-7-5-4-6-17(15)18/h4-9,14,16,30H,10-13H2,1-3H3/t16-/m0/s1",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1],"5-[(4s)-4-hydroxy1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)-6-(quinolin-4-ylmethyl)thieno[3,2-e]pyrimidine-2,4-dione",large
+CHEMBL1312643,1.34,O=S(=O)(Cc1cc(nc(n1)c2ccccn2)N3CCOCC3)c4ccccc4,"InChI=1S/C20H20N4O3S/c25-28(26,17-6-2-1-3-7-17)15-16-14-19(24-10-12-27-13-11-24)23-20(22-16)18-8-4-5-9-21-18/h1-9,14H,10-13,15H2",[O][=S][=Branch1][C][=O][Branch2][Ring1][=C][C][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4-morpholin-4-yl-6-(phenylsulfonylmethyl)-2-pyridin-2-ylpyrimidine,medium
+CHEMBL607,1.4,CCOC(=O)C1(CCN(C)CC1)c2ccccc2,"InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],ethyl 1-methyl-4-phenylpiperidine-4-carboxylate,medium
+CHEMBL456985,2.23,CNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,"InChI=1S/C20H21ClFN7O/c1-23-18(30)9-15(11-4-6-13(22)7-5-11)25-20-24-10-14(21)19(27-20)26-17-8-16(28-29-17)12-2-3-12/h4-8,10,12,15H,2-3,9H2,1H3,(H,23,30)(H3,24,25,26,27,28,29)/t15-/m0/s1",[C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],(3s)-3-[[5-chloro-4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-n-methylpropanamide,large
+CHEMBL69863,2.11,Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",[O][C][=C][C][Branch1][C][O][=C][C][Branch1][P][\C][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][P],"5-[(e)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol
+5-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol",large
+CHEMBL1241590,0.44,CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl,"InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][F][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl],"2,2-dichloro-n-[(1r,2s)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide",small
+CHEMBL1535,0.77,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,"InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)",[C][C][N][Branch1][Ring2][C][C][O][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol,small
+CHEMBL468297,3.15,C1CC1Nc2ccc3nnc(c4ccccc4)n3n2,"InChI=1S/C14H13N5/c1-2-4-10(5-3-1)14-17-16-13-9-8-12(18-19(13)14)15-11-6-7-11/h1-5,8-9,11H,6-7H2,(H,15,18)",[C][C][C][Ring1][Ring1][N][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C],"n-cyclopropyl-3-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-6-amine",large
+CHEMBL460,1.54,CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12,"InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3",[C][C][C][=C][Branch1][C][C][NH1][C][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=C],"3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one",medium
+CHEMBL71917,3.5,CC(C)OC(=O)C1=CN(Cc2c(F)cccc2F)c3sc(c(CN(C)Cc4ccccc4)c3C1=O)c5ccc(NC(=O)C(C)C)cc5,"InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][S][C][=Branch2][Ring1][#Branch2][=C][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][C][Ring2][Ring1][N][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N],"propan-2-yl 7-[(2,6-difluorophenyl)methyl]-3-[(methyl-(phenylmethyl)amino)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxothieno[3,2-e]pyridine-5-carboxylate",very large
+CHEMBL1458496,2.98,Clc1cccc(C(=O)N2CCN(CC2)c3ccccn3)c1Cl,"InChI=1S/C16H15Cl2N3O/c17-13-5-3-4-12(15(13)18)16(22)21-10-8-20(9-11-21)14-6-1-2-7-19-14/h1-7H,8-11H2",[Cl][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][Cl],"(2,3-dichlorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone",large
+CHEMBL1541257,2.33,C1Cc2ncc(c3ccc4OCCOc4c3)n2C1,"InChI=1S/C14H14N2O2/c1-2-14-15-9-11(16(14)5-1)10-3-4-12-13(8-10)18-7-6-17-12/h3-4,8-9H,1-2,5-7H2",[C][C][C][=N][C][=C][Branch1][#C][C][=C][C][=C][O][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][#C][C][Ring2][Ring1][C],"3-(2,3-dihydro-1,4-benzodioxin-7-yl)-6,7-dihydro-5h-pyrrolo[1,2-a]imidazole",large
+CHEMBL505521,1.85,CNC1=Nc2ncccc2C(=NC1c3cccs3)c4occc4,"InChI=1S/C17H14N4OS/c1-18-17-15(13-7-4-10-23-13)20-14(12-6-3-9-22-12)11-5-2-8-19-16(11)21-17/h2-10,15H,1H3,(H,18,19,21)",[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][O][C][=C][C][=Ring1][Branch1],"5-furan-2-yl-n-methyl-3-thiophen-2-yl-3h-pyrido[3,2-f][1,4]diazepin-2-amine",medium
+CHEMBL2177155,3.25,CN1CCN(CC1)S(=O)(=O)c2ccc(c3cnc(N)c(n3)C(=O)Nc4cccnc4)c(c2)C(F)(F)F,"InChI=1S/C22H22F3N7O3S/c1-31-7-9-32(10-8-31)36(34,35)15-4-5-16(17(11-15)22(23,24)25)18-13-28-20(26)19(30-18)21(33)29-14-3-2-6-27-12-14/h2-6,11-13H,7-10H2,1H3,(H2,26,28)(H,29,33)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-n-pyridin-3-ylpyrazine-2-carboxamide,large
+CHEMBL1605684,3.2,CC(=O)C1=CN(Cc2ccccc2)C(=O)N(Cc3ccc(F)cc3)C1=O,"InChI=1S/C20H17FN2O3/c1-14(24)18-13-22(11-15-5-3-2-4-6-15)20(26)23(19(18)25)12-16-7-9-17(21)10-8-16/h2-10,13H,11-12H2,1H3",[C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],"5-acetyl-3-[(4-fluorophenyl)methyl]-1-(phenylmethyl)pyrimidine-2,4-dione",large
+CHEMBL1458025,2.7,Cc1sc2ncnc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)c2c1C,"InChI=1S/C19H20N4O3S2/c1-12-13(2)28-18-16(12)17(20-11-21-18)27-10-15(24)22-5-7-23(8-6-22)19(25)14-4-3-9-26-14/h3-4,9,11H,5-8,10H2,1-2H3",[C][C][S][C][=N][C][=N][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][=C][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C],"2-(5,6-dimethylthieno[3,2-e]pyrimidin-4-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone",large
+CHEMBL100391,2.25,CN(C)CC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1,"InChI=1S/C21H24ClN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],1-[4-[[5-chloro-4-(phenylamino)pyrimidin-2-yl]amino]phenoxy]-3-dimethylaminopropan-2-ol,large
+CHEMBL284954,2.79,CCOC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2ccccc2,"InChI=1S/C18H18N2O5/c1-2-25-18(22)16(19-17(21)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)/t16-/m0/s1",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],ethyl (2s)-2-(benzoylamino)-3-(4-nitrophenyl)propanoate,large
+CHEMBL1499,1.4,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@H1][C@@H1][C][C][C@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@@][Ring1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch2][Ring1][S],"(8s,9s,10r,13s,14s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione",medium
+CHEMBL393501,3.8,CN1C(=O)C=C(CCc2cccc(c2)c3ccccc3)N=C1N,"InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)11-10-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H2,20,21)",[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][N],2-amino-3-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-one,very large
+CHEMBL631,1.72,CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3",[C][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1-[2-(2-hydroxy-3-propylaminopropoxy)phenyl]-3-phenylpropan-1-one,medium
+CHEMBL1303766,-0.2,CCN(CC)c1ccc2C=C(C(=O)O)C(=O)Oc2c1,"InChI=1S/C14H15NO4/c1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h5-8H,3-4H2,1-2H3,(H,16,17)",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C],7-diethylamino-2-oxochromene-3-carboxylic acid,small
+CHEMBL20210,2.8,CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3,"InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1",[C][C][O][C][=Branch1][C][=O][\C][=C][\C@H1][Branch1][#Branch2][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"ethyl (e,4s)-4-[[(2r,5s)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate",large
+CHEMBL277474,0.11,CN1N(C(=O)C=C1C)c2ccccc2,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",[C][N][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"1,5-dimethyl-2-phenylpyrazol-3-one",small
+CHEMBL1349,-1.3,CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)N=C(N)Nc12,"InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1",[C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][O][C][N][C][=N][C][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][C][Ring1][O][=Ring1][Branch2],2-[(2-amino-6-oxo-3h-purin-9-yl)methoxy]ethyl (2s)-2-amino-3-methylbutanoate,very small
+CHEMBL392559,1.45,Clc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5,"InChI=1S/C24H32ClN3O/c25-22-2-1-15(12-28-13-19-7-20(28)11-26-19)6-21(22)23(29)27-14-24-8-16-3-17(9-24)5-18(4-16)10-24/h1-2,6,16-20,26H,3-5,7-14H2,(H,27,29)/t16?,17?,18?,19-,20-,24?/m0/s1",[Cl][C][=C][C][=C][Branch1][=N][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],"n-(1-adamantylmethyl)-2-chloro-5-[[(1s,4s)-3,6-diazabicyclo[2.2.1]heptan-6-yl]methyl]benzamide",medium
+CHEMBL1385161,-0.2,CC(=O)Nc1nc(N)n(n1)c2ccccc2,"InChI=1S/C10H11N5O/c1-7(16)12-10-13-9(11)15(14-10)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13,14,16)",[C][C][=Branch1][C][=O][N][C][N][=C][Branch1][C][N][N][Branch1][Ring2][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-(5-amino-1-phenyl-1,2,4-triazol-3-yl)acetamide",small
+CHEMBL452861,0.99,CC(C)NC[C@H](O)COc1cccc2ccccc12,"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1",[C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],(2s)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol,medium
+CHEMBL324343,1.14,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccccc3C(=O)O)C(=O)C(F)(F)F,"InChI=1S/C28H26F3N3O6/c1-16(2)24(25(37)28(29,30)31)33-23(36)15-34-21(17-8-4-3-5-9-17)13-12-20(26(34)38)32-22(35)14-18-10-6-7-11-19(18)27(39)40/h3-13,16,24H,14-15H2,1-2H3,(H,32,35)(H,33,36)(H,39,40)",[C][C][Branch1][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]amino]ethyl]benzoic acid",medium
+CHEMBL379350,2.0,CCN(CC)c1ccc2C=C(C(=O)C)C(=O)Oc2c1,"InChI=1S/C15H17NO3/c1-4-16(5-2)12-7-6-11-8-13(10(3)17)15(18)19-14(11)9-12/h6-9H,4-5H2,1-3H3",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C],3-acetyl-7-diethylaminochromen-2-one,medium
+CHEMBL1468936,3.8,CCOC(=O)c1c(nc2cc(C)ccn12)c3ccccc3,"InChI=1S/C17H16N2O2/c1-3-21-17(20)16-15(13-7-5-4-6-8-13)18-14-11-12(2)9-10-19(14)16/h4-11H,3H2,1-2H3",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"ethyl 7-methyl-2-phenylimidazo[3,2-a]pyridine-3-carboxylate",very large
+CHEMBL569,0.0,CCN(CC)CCOC(=O)c1ccc(N)cc1,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],2-diethylaminoethyl 4-aminobenzoate,small
+CHEMBL789,0.97,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,"InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)",[N][C][Branch2][Ring1][P][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P][C][=Branch1][C][=O][O],"2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid",medium
+CHEMBL51931,2.6,O=C1C(=O)c2ccccc2c3ccccc13,InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,[O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],"phenanthrene-9,10-dione",large
+CHEMBL235789,1.84,Clc1ccc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C23H32ClN3O/c24-21-2-1-16(14-27-5-3-25-4-6-27)10-20(21)22(28)26-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-2,10,17-19,25H,3-9,11-15H2,(H,26,28)",[Cl][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide,medium
+CHEMBL273235,2.4,Fc1ccc(cc1)n2cc(C3CCNCC3)c4cc(Cl)ccc24,"InChI=1S/C19H18ClFN2/c20-14-1-6-19-17(11-14)18(13-7-9-22-10-8-13)12-23(19)16-4-2-15(21)3-5-16/h1-6,11-13,22H,7-10H2",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][S][Ring1][#Branch1],5-chloro-1-(4-fluorophenyl)-3-piperidin-4-ylindole,large
+CHEMBL11336,1.82,COC(=O)NC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccc(F)cc2,"InChI=1S/C20H20F4N4O5/c1-10(2)15(16(30)20(22,23)24)27-14(29)9-28-17(11-4-6-12(21)7-5-11)25-8-13(18(28)31)26-19(32)33-3/h4-8,10,15H,9H2,1-3H3,(H,26,32)(H,27,29)",[C][O][C][=Branch1][C][=O][N][C][=C][N][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"methyl n-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate",medium
+CHEMBL1762,-0.15,CC(N)C(=O)Nc1c(C)cccc1C,"InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)",[C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],"2-amino-n-(2,6-dimethylphenyl)propanamide",small
+CHEMBL550777,1.19,NC1CCN(CC1)c2nccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2Cl,"InChI=1S/C22H31ClN4O/c23-19-18(1-4-25-20(19)27-5-2-17(24)3-6-27)21(28)26-13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1,4,14-17H,2-3,5-13,24H2,(H,26,28)",[N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][Cl],n-(1-adamantylmethyl)-2-(4-aminopiperidin-1-yl)-3-chloropyridine-4-carboxamide,medium
+CHEMBL1163879,2.92,COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3,"InChI=1S/C20H20FNO3/c1-25-18-8-4-16(5-9-18)20(24)22-12-10-15(11-13-22)19(23)14-2-6-17(21)7-3-14/h2-9,15H,10-13H2,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],(4-fluorophenyl)-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone,large
+CHEMBL554169,1.02,Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1,"InChI=1S/C15H20N2O2/c1-12-2-4-14(5-3-12)19-15(18)17-11-10-16-8-6-13(17)7-9-16/h2-5,13H,6-11H2,1H3",[C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],"(4-methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate",medium
+CHEMBL561339,0.77,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc4ccccc24)c(O)c1,"InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)17-9-10-18(21(27)15-17)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-19(20)22/h5-10,15-16,25,27H,3-4,11-14H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1],"n,n-diethyl-3-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide",small
+CHEMBL1536083,4.03,CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c2ccc(Cl)cc2,"InChI=1S/C17H18ClNO4S/c1-3-23-17(20)12-19(16-7-5-4-6-13(16)2)24(21,22)15-10-8-14(18)9-11-15/h4-11H,3,12H2,1-2H3",[C][C][O][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],ethyl 2-[(4-chlorophenyl)sulfonyl-(2-methylphenyl)amino]acetate,very large
+CHEMBL60066,1.38,[O-][n+]1cc(ccc1Cl)C(=O)Nc2ccc(F)cc2,"InChI=1S/C12H8ClFN2O2/c13-11-6-1-8(7-16(11)18)12(17)15-10-4-2-9(14)3-5-10/h1-7H,(H,15,17)",[O-1][N+1][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],6-chloro-n-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide,medium
+CHEMBL87277,3.97,Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C,"InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)",[C][N][N][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(4-chlorophenyl)urea,very large
+CHEMBL878,1.64,CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N,"InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)",[C][C][N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N],"7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide",medium
+CHEMBL1610495,3.1,CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1,"InChI=1S/C13H10BrClN2O2/c1-16-13(19)10-6-9(12(14)17-10)11(18)7-2-4-8(15)5-3-7/h2-6,17H,1H3,(H,16,19)",[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][Br][NH1][Ring1][#C],5-bromo-4-(4-chlorobenzoyl)-n-methyl-1h-pyrrole-2-carboxamide,large
+CHEMBL453261,2.74,Cc1ccc(cc1)S(=O)(=O)c2ccccc2,"InChI=1S/C13H12O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-10H,1H3",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1-methyl-4-phenylsulfonylbenzene,large
+CHEMBL1917444,1.01,COc1ccc(Sc2c(C)n(CC(=O)O)c3ccc(C)cc23)cc1,"InChI=1S/C19H19NO3S/c1-12-4-9-17-16(10-12)19(13(2)20(17)11-18(21)22)24-15-7-5-14(23-3)6-8-15/h4-10H,11H2,1-3H3,(H,21,22)",[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],"2-[3-(4-methoxyphenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid",medium
+CHEMBL1917418,2.18,Cc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,"InChI=1S/C18H16ClNO2S/c1-11-3-8-16-15(9-11)18(12(2)20(16)10-17(21)22)23-14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],"2-[3-(4-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid",large
+CHEMBL556667,3.4,Clc1cccc(NC(=O)c2ccccn2)c1,"InChI=1S/C12H9ClN2O/c13-9-4-3-5-10(8-9)15-12(16)11-6-1-2-7-14-11/h1-8H,(H,15,16)",[Cl][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C],n-(3-chlorophenyl)pyridine-2-carboxamide,very large
+CHEMBL559696,2.18,O=C1NC=Nc2scc(c3cccs3)c12,"InChI=1S/C10H6N2OS2/c13-9-8-6(7-2-1-3-14-7)4-15-10(8)12-5-11-9/h1-5H,(H,11,12,13)",[O][=C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][=Ring1][#Branch2],"5-thiophen-2-yl-3h-thieno[3,2-e]pyrimidin-4-one",large
+CHEMBL567,3.6,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,"InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",[O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol,very large
+CHEMBL256711,2.3,Nc1ccccc1NC(=O)c2ccc(cc2)c3nccs3,"InChI=1S/C16H13N3OS/c17-13-3-1-2-4-14(13)19-15(20)11-5-7-12(8-6-11)16-18-9-10-21-16/h1-10H,17H2,(H,19,20)",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1],"n-(2-aminophenyl)-4-(1,3-thiazol-2-yl)benzamide",large
+CHEMBL1649771,1.39,Nc1ncc([nH]1)c2ccc(F)cc2,"InChI=1S/C9H8FN3/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-5H,(H3,11,12,13)",[N][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4-(4-fluorophenyl)-3h-imidazol-2-amine,medium
+CHEMBL402553,2.87,Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc5ccccn5,"InChI=1S/C23H24ClN7O2/c24-18-13-16(6-7-19(18)33-14-17-5-1-2-8-25-17)28-21-20-22(27-15-26-21)29-30-23(20)32-12-11-31-9-3-4-10-31/h1-2,5-8,13,15H,3-4,9-12,14H2,(H2,26,27,28,29,30)",[Cl][C][=C][C][Branch2][Ring1][O][N][C][=N][C][=N][C][NH1][N][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][P][=Ring1][=N][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],"n-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-pyrrolidin-1-ylethoxy)-1h-pyrazolo[4,5-e]pyrimidin-4-amine",large
+CHEMBL2023704,2.08,COc1ccc(cc1)c2ccnc(N)n2,"InChI=1S/C11H11N3O/c1-15-9-4-2-8(3-5-9)10-6-7-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],4-(4-methoxyphenyl)pyrimidin-2-amine,medium
+CHEMBL1734492,3.3,NC(=O)NC(=O)C(Nc1ccc2CCCc2c1)c3ccccc3,"InChI=1S/C18H19N3O2/c19-18(23)21-17(22)16(13-5-2-1-3-6-13)20-15-10-9-12-7-4-8-14(12)11-15/h1-3,5-6,9-11,16,20H,4,7-8H2,(H3,19,21,22,23)",[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=C][C][=C][C][C][C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-carbamoyl-2-(2,3-dihydro-1h-inden-5-ylamino)-2-phenylacetamide",large
+CHEMBL1483,3.24,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,"InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",[C][C][C][S][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][NH1][C][Ring1][#Branch2][=C][Ring1][=C],methyl n-(6-propylsulfanyl-1h-benzimidazol-2-yl)carbamate,large
+CHEMBL565755,2.4,CCOc1ccc2nc(N)sc2c1,"InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)",[C][C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],"6-ethoxy-1,3-benzothiazol-2-amine",large
+CHEMBL1644358,2.78,N(c1ccccc1)c2ccnc3ccccc23,"InChI=1S/C15H12N2/c1-2-6-12(7-3-1)17-15-10-11-16-14-9-5-4-8-13(14)15/h1-11H,(H,16,17)",[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],n-phenylquinolin-4-amine,large
+CHEMBL79537,1.93,COc1cc(ccc1Cn2ccc3ccc(cc23)C(=O)NCC4CCCC4)C(=O)NS(=O)(=O)c5ccccc5,"InChI=1S/C30H31N3O5S/c1-38-28-18-24(30(35)32-39(36,37)26-9-3-2-4-10-26)13-14-25(28)20-33-16-15-22-11-12-23(17-27(22)33)29(34)31-19-21-7-5-6-8-21/h2-4,9-18,21H,5-8,19-20H2,1H3,(H,31,34)(H,32,35)",[C][O][C][=C][C][=Branch2][Ring2][Ring1][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],n-(cyclopentylmethyl)-1-[[2-methoxy-4-(phenylsulfonylcarbamoyl)phenyl]methyl]indole-6-carboxamide,medium
+CHEMBL274642,2.55,NC1=NN(CC1)c2cccc(c2)C(F)(F)F,"InChI=1S/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15)",[N][C][=N][N][Branch1][Branch1][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"1-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrazol-3-amine",large
+CHEMBL2036737,2.96,CC(C)(C(=O)Nc1oc(nn1)C(=O)Nc2ccc(cc2)N3CCOCC3)c4ccc(Cl)cc4,"InChI=1S/C23H24ClN5O4/c1-23(2,15-3-5-16(24)6-4-15)21(31)26-22-28-27-20(33-22)19(30)25-17-7-9-18(10-8-17)29-11-13-32-14-12-29/h3-10H,11-14H2,1-2H3,(H,25,30)(H,26,28,31)",[C][C][Branch1][C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"5-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-n-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL1347379,3.79,Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3,"InChI=1S/C20H20ClNO2/c1-14-2-4-17(5-3-14)20(24)22-12-10-16(11-13-22)19(23)15-6-8-18(21)9-7-15/h2-9,16H,10-13H2,1H3",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],(4-chlorophenyl)-[1-(4-methylbenzoyl)piperidin-4-yl]methanone,very large
+CHEMBL72683,2.5,c1ccc(nc1)c2nc3ccccc3[nH]2,"InChI=1S/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15)",[C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],2-pyridin-2-yl-1h-benzimidazole,large
+CHEMBL202314,-0.04,[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCNCC4,"InChI=1S/C25H27N5O5S2/c31-25(19-6-8-20(9-7-19)29-15-12-26-13-16-29)28-37(34,35)22-10-11-23(24(18-22)30(32)33)27-14-17-36-21-4-2-1-3-5-21/h1-11,18,26-27H,12-17H2,(H,28,31)",[O-1][N+1][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1],n-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-piperazin-1-ylbenzamide,small
+CHEMBL2152074,1.54,Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4ccc(cc4)C(F)(F)F)cc12)c5ccc(F)cc5,"InChI=1S/C26H18F4N6/c27-17-7-3-15(4-8-17)22-12-20(31)19-11-18(9-10-21(19)34-22)33-24-13-23(35-25(32)36-24)14-1-5-16(6-2-14)26(28,29)30/h1-13H,(H2,31,34)(H3,32,33,35,36)",[N][C][=C][C][=Branch2][Ring2][P][=N][C][=C][C][=C][Branch2][Ring1][P][N][C][=C][C][=Branch1][=Branch2][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][N][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"n'-[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine",medium
+CHEMBL499520,3.19,Fc1cnc(NC(=O)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4)s1,"InChI=1S/C20H23FN2O4S2/c21-18-12-22-20(28-18)23-19(24)17(11-13-7-9-27-10-8-13)14-1-3-15(4-2-14)29(25,26)16-5-6-16/h1-4,12-13,16-17H,5-11H2,(H,22,23,24)/t17-/m1/s1",[F][C][=C][N][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring2][Ring1][N],"(2r)-2-(4-cyclopropylsulfonylphenyl)-n-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide",large
+CHEMBL1229059,1.28,NC(=N)SCc1ccc(Cl)c(Cl)c1,"InChI=1S/C8H8Cl2N2S/c9-6-2-1-5(3-7(6)10)4-13-8(11)12/h1-3H,4H2,(H3,11,12)",[N][C][=Branch1][C][=N][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"(3,4-dichlorophenyl)methylsulfanylmethanimidamide",medium
+CHEMBL218713,3.6,Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1,"InChI=1S/C19H24N4O2/c1-15-3-5-17(6-4-15)14-25-19(24)23-11-7-16(8-12-23)13-22-18-20-9-2-10-21-18/h2-6,9-10,16H,7-8,11-14H2,1H3,(H,20,21,22)",[C][C][=C][C][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],(4-methylphenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate,very large
+CHEMBL205627,1.5,COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,"InChI=1S/C26H28N2O6/c1-17(11-19-7-5-4-6-8-19)33-22-12-21(13-23(14-22)34-18(2)16-32-3)25(29)28-24-10-9-20(15-27-24)26(30)31/h4-10,12-15,17-18H,11,16H2,1-3H3,(H,30,31)(H,27,28,29)/t17-,18-/m0/s1",[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][#C][O][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],6-[[3-[(2s)-1-methoxypropan-2-yl]oxy-5-[(2s)-1-phenylpropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid,medium
+CHEMBL1340633,1.8,COc1cc(ccc1Nc2ccccc2C(=O)O)c3ccc(Nc4ccccc4C(=O)O)c(OC)c3,"InChI=1S/C28H24N2O6/c1-35-25-15-17(11-13-23(25)29-21-9-5-3-7-19(21)27(31)32)18-12-14-24(26(16-18)36-2)30-22-10-6-4-8-20(22)28(33)34/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)",[C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C],2-[[4-[4-[(2-carboxyphenyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]amino]benzoic acid,medium
+CHEMBL8953,3.38,COc1cc(cc(OC)c1OC)C(=O)c2cc(Cl)ccc2N,"InChI=1S/C16H16ClNO4/c1-20-13-6-9(7-14(21-2)16(13)22-3)15(19)11-8-10(17)4-5-12(11)18/h4-8H,18H2,1-3H3",[C][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N],"(2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone",very large
+CHEMBL95925,2.88,CN(C)CC1CCn2c(C1)c(C3=C(C(=O)NC3=O)c4cn(C)c5ccccc45)c6ccccc26,"InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)",[C][N][Branch1][C][C][C][C][C][C][N][C][Branch1][Ring2][C][Ring1][=Branch1][=C][Branch2][Ring1][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1],"3-[8-(dimethylaminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione",large
+CHEMBL1070,3.06,COc1ccc2cc(CCC(=O)C)ccc2c1,"InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3",[C][O][C][=C][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][C][C][=C][C][Ring1][O][=C][Ring1][#C],4-(6-methoxynaphthalen-2-yl)butan-2-one,large
+CHEMBL333685,1.5,Oc1ccc(NC(=O)c2ccc(O)cc2)cc1,"InChI=1S/C13H11NO3/c15-11-5-1-9(2-6-11)13(17)14-10-3-7-12(16)8-4-10/h1-8,15-16H,(H,14,17)",[O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][S],4-hydroxy-n-(4-hydroxyphenyl)benzamide,medium
+CHEMBL33227,3.58,COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23,"InChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1",[C][O][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],methyl (2s)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate,very large
+CHEMBL488084,2.39,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N)n2,"InChI=1S/C18H20N6O/c1-11(2)24-12(3)21-10-16(24)15-8-9-20-18(23-15)22-14-6-4-13(5-7-14)17(19)25/h4-11H,1-3H3,(H2,19,25)(H,20,22,23)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=N][Ring1][S],4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide,large
+CHEMBL1535688,-0.84,Cc1ccc(OCC(=O)O)c(c1)n2nc3ccccc3n2,"InChI=1S/C15H13N3O3/c1-10-6-7-14(21-9-15(19)20)13(8-10)18-16-11-4-2-3-5-12(11)17-18/h2-8H,9H2,1H3,(H,19,20)",[C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][=Branch1][Ring2][=C][Ring1][O][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetic acid,very small
+CHEMBL1824043,0.9,Fc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,"InChI=1S/C23H26FN5O4/c24-15-1-3-19-18(11-15)29(22(31)14-33-19)10-9-28-7-5-16(6-8-28)25-12-17-2-4-20-23(26-17)27-21(30)13-32-20/h1-4,11,16,25H,5-10,12-14H2,(H,26,27,30)",[F][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],"6-[[[1-[2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4h-pyrido[2,3-e][1,4]oxazin-3-one",medium
+CHEMBL38688,3.2,N(c1ccccc1)c2ccccc2,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-phenylaniline,large
+CHEMBL122617,2.5,Oc1cccc2ccccc12,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],naphthalen-1-ol,large
+CHEMBL1513816,3.14,CCN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2,"InChI=1S/C15H18ClN3O/c1-2-18-5-7-19(8-6-18)15(20)14-10-11-9-12(16)3-4-13(11)17-14/h3-4,9-10,17H,2,5-8H2,1H3",[C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],(5-chloro-1h-indol-2-yl)-(4-ethylpiperazin-1-yl)methanone,large
+CHEMBL340450,1.66,COc1ccc2c(c1)cc(C(=O)O)n2Cc3ccc(Cl)c(Cl)c3,"InChI=1S/C17H13Cl2NO3/c1-23-12-3-5-15-11(7-12)8-16(17(21)22)20(15)9-10-2-4-13(18)14(19)6-10/h2-8H,9H2,1H3,(H,21,22)",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"1-[(3,4-dichlorophenyl)methyl]-5-methoxyindole-2-carboxylic acid",medium
+CHEMBL1242565,1.66,C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c2ccccc2,"InChI=1S/C20H24N2O3S/c1-16(21)20(23)22-18(13-12-17-8-4-2-5-9-17)14-15-26(24,25)19-10-6-3-7-11-19/h2-11,14-16,18H,12-13,21H2,1H3,(H,22,23)/b15-14+/t16-,18-/m0/s1",[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][\S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"(2s)-2-amino-n-[(e,3s)-5-phenyl-1-phenylsulfonylpent-1-en-3-yl]propanamide",medium
+CHEMBL62136,4.5,OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F,"InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2",[O][C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],"n-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-n-(2,2,2-trifluoroethyl)benzenesulfonamide",very large
+CHEMBL640,-0.92,CCN(CC)CCNC(=O)c1ccc(N)cc1,"InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)",[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],4-amino-n-(2-diethylaminoethyl)benzamide,very small
+CHEMBL1995326,2.63,O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c4C(=O)c5ccccc5C(=O)c24)c6C(=O)c7ccccc7C(=O)c16)c8ccccc8,"InChI=1S/C42H25N3O6/c46-37-25-15-7-9-17-27(25)39(48)35-31(44-41(50)23-11-3-1-4-12-23)21-19-29(33(35)37)43-30-20-22-32(45-42(51)24-13-5-2-6-14-24)36-34(30)38(47)26-16-8-10-18-28(26)40(36)49/h1-22,43H,(H,44,50)(H,45,51)",[O][=C][Branch2][=Branch1][O][N][C][=C][C][=C][Branch2][Ring2][N][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=Ring1][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][#Branch2][=Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-[4-[[4-(benzoylamino)-9,10-dioxoanthracen-1-yl]amino]-9,10-dioxoanthracen-1-yl]benzamide",large
+CHEMBL441225,1.5,COc1ccccc1CN[C@H]2CCCN[C@H]2c3ccccc3,"InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"(2s,3s)-n-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine",medium
+CHEMBL113187,2.38,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3cc(C)nc(C)c3)C(=O)C(F)(F)F,"InChI=1S/C28H29F3N4O5/c1-16(2)24(25(37)28(29,30)31)34-23(36)14-35-22(20-8-6-5-7-9-20)11-10-21(26(35)38)33-27(39)40-15-19-12-17(3)32-18(4)13-19/h5-13,16,24H,14-15H2,1-4H3,(H,33,39)(H,34,36)",[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"(2,6-dimethylpyridin-4-yl)methyl n-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]carbamate",large
+CHEMBL73243,3.41,COCCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,"InChI=1S/C21H22N6O3S/c1-30-14-4-11-24-31(28,29)17-8-6-16(7-9-17)25-21-22-12-10-18(26-21)19-15-23-20-5-2-3-13-27(19)20/h2-3,5-10,12-13,15,24H,4,11,14H2,1H3,(H,22,25,26)",[C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],"4-[(4-imidazo[3,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-n-(3-methoxypropyl)benzenesulfonamide",very large
+CHEMBL211456,-1.15,CN[C@@H](C)[C@H](O)c1ccccc1,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",[C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"(1r,2s)-2-methylamino-1-phenylpropan-1-ol",very small
+CHEMBL406852,-0.58,COc1nc(N)nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,"InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1",[C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],"(2r,3r,4s,5r)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol",very small
+CHEMBL1172928,1.69,C[C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2,"InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1",[C][C@@H1][N][C][Branch1][C][C][Branch1][C][C][C][O][C@@][Ring1][Branch2][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],"(2s,3s)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol",medium
+CHEMBL1951893,2.67,CCN(C1CCN(CCC(N2CCN(CC2)c3ccccc3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,"InChI=1S/C35H46N4O3S/c1-3-39(35(40)28-29-14-16-33(17-15-29)43(2,41)42)32-18-21-36(22-19-32)23-20-34(30-10-6-4-7-11-30)38-26-24-37(25-27-38)31-12-8-5-9-13-31/h4-17,32,34H,3,18-28H2,1-2H3",[C][C][N][Branch2][Ring2][=N][C][C][C][N][Branch2][Ring1][P][C][C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-ethyl-2-(4-methylsulfonylphenyl)-n-[1-[3-phenyl-3-(4-phenylpiperazin-1-yl)propyl]piperidin-4-yl]acetamide,large
+CHEMBL47406,0.92,COC(=O)COc1ccc(O)cc1,"InChI=1S/C9H10O4/c1-12-9(11)6-13-8-4-2-7(10)3-5-8/h2-5,10H,6H2,1H3",[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],methyl 2-(4-hydroxyphenoxy)acetate,medium
+CHEMBL403963,-0.4,C(=C\c1nn[nH]n1)/c2ccccc2,"InChI=1S/C9H8N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-7H,(H,10,11,12,13)/b7-6+",[C][=Branch1][=Branch2][=C][\C][N][=N][NH1][N][=Ring1][Branch1][/C][=C][C][=C][C][=C][Ring1][=Branch1],"5-(2-phenylethenyl)-2h-tetrazole
+5-[(e)-2-phenylethenyl]-2h-tetrazole",very small
+CHEMBL2171040,0.89,COc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,"InChI=1S/C24H29Cl2N3O5S/c1-33-22-4-2-3-5-23(22)35(31,32)27-24(30)29-12-8-17(9-13-29)28-14-10-18(11-15-28)34-19-6-7-20(25)21(26)16-19/h2-7,16-18H,8-15H2,1H3,(H,27,30)",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-n-(2-methoxyphenyl)sulfonylpiperidine-1-carboxamide",small
+CHEMBL2104888,2.8,O[C@H]([C@H](Cc1ccccc1)NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N4C[C@@H](O)[C@@H](O)C4,"InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1",[O][C@H1][Branch2][Ring2][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][#Branch1],"5-chloro-n-[(2s,3r)-4-[(3s,4r)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1h-indole-2-carboxamide",large
+CHEMBL300982,3.07,CC1(C)Cc2c(c3ccccc3)c(c(CC(=O)O)n2C1)c4ccc(Cl)cc4,"InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)",[C][C][Branch1][C][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][P][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][#C][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid",large
+CHEMBL219098,2.87,CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Oc3cccc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,"InChI=1S/C26H27N3O5S/c1-15(2)13-29-24-20(22(31)27(3)26(29)33)21(23(32)28-12-11-17(30)14-28)25(35-24)34-19-10-6-8-16-7-4-5-9-18(16)19/h4-10,15,17,30H,11-14H2,1-3H3/t17-/m1/s1",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],"5-[(3r)-3-hydroxypyrrolidine-1-carbonyl]-3-methyl-1-(2-methylpropyl)-6-naphthalen-1-yloxythieno[3,2-e]pyrimidine-2,4-dione",large
+CHEMBL1218,2.57,CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12,"InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1",[C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][=C][C][=C][O][C][C][C][Ring1][Branch1][=C][Ring1][N][Ring1][=Branch2],"n-[2-[(8s)-2,6,7,8-tetrahydro-1h-cyclopenta[e][1]benzoxol-8-yl]ethyl]propanamide",large
+CHEMBL121,2.5,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3,"InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)",[C][N][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1],"5-[[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione",large
+CHEMBL193200,2.54,Oc1ccc(CC(=O)c2ccc(O)cc2O)cc1,"InChI=1S/C14H12O4/c15-10-3-1-9(2-4-10)7-13(17)12-6-5-11(16)8-14(12)18/h1-6,8,15-16,18H,7H2",[O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Ring1][P],"1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone",large
+CHEMBL1433131,2.66,Clc1cccc(Cl)c1c2nnc3cccc(Cl)n23,InChI=1S/C12H6Cl3N3/c13-7-3-1-4-8(14)11(7)12-17-16-10-6-2-5-9(15)18(10)12/h1-6H,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][N][Ring1][#Branch2][Ring1][#Branch1],"5-chloro-3-(2,6-dichlorophenyl)-[1,2,4]triazolo[4,5-a]pyridine",large
+CHEMBL72,1.24,CNCCCN1c2ccccc2CCc3ccccc13,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],"3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n-methylpropan-1-amine",medium
+CHEMBL1523918,1.14,Clc1ccc(cc1)S(=O)(=O)Nc2nnc(s2)c3ccccc3,"InChI=1S/C14H10ClN3O2S2/c15-11-6-8-12(9-7-11)22(19,20)18-14-17-16-13(21-14)10-4-2-1-3-5-10/h1-9H,(H,17,18)",[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"4-chloro-n-(5-phenyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide",medium
+CHEMBL1529080,1.3,CN1SC(=O)c2cc(ccc12)S(=O)(=O)NC3CC3,"InChI=1S/C11H12N2O3S2/c1-13-10-5-4-8(6-9(10)11(14)17-13)18(15,16)12-7-2-3-7/h4-7,12H,2-3H2,1H3",[C][N][S][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],"n-cyclopropyl-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide",medium
+CHEMBL611,0.9,COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4,"InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)",[C][O][C][=C][C][=N][C][=Branch1][#C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][O][O][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1],"[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone",medium
+CHEMBL81642,2.2,COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,"InChI=1S/C29H29N3O6S/c1-37-27-17-21(28(33)31-39(35,36)25-9-3-2-4-10-25)11-12-22(27)19-32-16-15-20-13-14-23(18-26(20)32)30-29(34)38-24-7-5-6-8-24/h2-4,9-18,24H,5-8,19H2,1H3,(H,30,34)(H,31,33)",[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],cyclopentyl n-[1-[[2-methoxy-4-(phenylsulfonylcarbamoyl)phenyl]methyl]indol-6-yl]carbamate,large
+CHEMBL167059,2.1,CCCc1c(O)c(ccc1OCc2ccc(cc2)C(=O)O)C(=O)C,"InChI=1S/C19H20O5/c1-3-4-16-17(10-9-15(12(2)20)18(16)21)24-11-13-5-7-14(8-6-13)19(22)23/h5-10,21H,3-4,11H2,1-2H3,(H,22,23)",[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][#Branch1][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C],4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoic acid,large
+CHEMBL1329874,2.88,Clc1ccc(c(Cl)c1)c2nnc3cccc(Cl)n23,InChI=1S/C12H6Cl3N3/c13-7-4-5-8(9(14)6-7)12-17-16-11-3-1-2-10(15)18(11)12/h1-6H,[Cl][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][N][Ring1][#Branch2][Ring1][#Branch1],"5-chloro-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[4,5-a]pyridine",large
+CHEMBL485618,2.44,CCn1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)NCCOC)n2,"InChI=1S/C19H24N6O3S/c1-4-25-14(2)21-13-18(25)17-9-10-20-19(24-17)23-15-5-7-16(8-6-15)29(26,27)22-11-12-28-3/h5-10,13,22H,4,11-12H2,1-3H3,(H,20,23,24)",[C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=N][Ring2][Ring1][Branch1],4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-n-(2-methoxyethyl)benzenesulfonamide,large
+CHEMBL1088,1.6,CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S+](C)[O-],"InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][S+1][Branch1][C][C][O-1],10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine,medium
+CHEMBL168484,0.44,Nc1ccnc(n1)c2cccnc2,"InChI=1S/C9H8N4/c10-8-3-5-12-9(13-8)7-2-1-4-11-6-7/h1-6H,(H2,10,12,13)",[N][C][=C][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],2-pyridin-3-ylpyrimidin-4-amine,small
+CHEMBL601719,2.33,C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl,"InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1",[C][C@@H1][Branch2][Ring1][=C][O][C][=C][C][=Branch1][#Branch1][=C][N][=C][Ring1][=Branch1][N][C][C][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],"3-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine",large
+CHEMBL588001,0.79,CC1(C)N=C(N)N=C(N)N1c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2,"InChI=1S/C17H17Cl2N5O/c1-17(2)23-15(20)22-16(21)24(17)11-5-8-14(13(19)9-11)25-12-6-3-10(18)4-7-12/h3-9H,1-2H3,(H4,20,21,22,23)",[C][C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][#C],"1-[3-chloro-4-(4-chlorophenoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine",small
+CHEMBL1459983,3.7,COc1ccc(cc1)n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc23,"InChI=1S/C20H17N3O3S/c1-26-17-10-8-16(9-11-17)23-14-21-19-13-15(7-12-20(19)23)22-27(24,25)18-5-3-2-4-6-18/h2-14,22H,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][S],n-[1-(4-methoxyphenyl)benzimidazol-5-yl]benzenesulfonamide,very large
+CHEMBL24850,0.4,OC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1,"InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][NH1][Ring1][P],5-(phenylmethoxy)-1h-indole-2-carboxylic acid,small
+CHEMBL2017974,2.7,Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F,"InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)",[N][C][=C][C][=Branch2][Ring2][Ring2][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine",large
+CHEMBL488238,3.19,CNC(=O)c1cc(sc1NC(=O)N)c2ccccc2,"InChI=1S/C13H13N3O2S/c1-15-11(17)9-7-10(8-5-3-2-4-6-8)19-12(9)16-13(14)18/h2-7H,1H3,(H,15,17)(H3,14,16,18)",[C][N][C][=Branch1][C][=O][C][C][=C][Branch1][O][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(carbamoylamino)-n-methyl-5-phenylthiophene-3-carboxamide,large
+CHEMBL421236,3.6,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC2C(=O)N(C)c3ccccc3c4ccccc24,"InChI=1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24?/m0/s1",[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],"(2s)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-n-(5-methyl-6-oxo-7h-benzo[d][1]benzazepin-7-yl)propanamide",very large
+CHEMBL1645135,1.47,C[C@H](NC(=O)c1cccc2CCN(Cc3ccc(Cl)cc3)c12)c4ccc(cc4)C(=O)O,"InChI=1S/C25H23ClN2O3/c1-16(18-7-9-20(10-8-18)25(30)31)27-24(29)22-4-2-3-19-13-14-28(23(19)22)15-17-5-11-21(26)12-6-17/h2-12,16H,13-15H2,1H3,(H,27,29)(H,30,31)/t16-/m0/s1",[C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P][=Ring1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],"4-[(1s)-1-[[1-[(4-chlorophenyl)methyl]2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid",medium
+CHEMBL336923,3.12,CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(F)cc2)C(F)(F)F,"InChI=1S/C16H13F4NO4S/c1-15(23,16(18,19)20)14(22)21-11-4-8-13(9-5-11)26(24,25)12-6-2-10(17)3-7-12/h2-9,23H,1H3,(H,21,22)",[C][C][Branch1][C][O][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],"3,3,3-trifluoro-n-[4-(4-fluorophenyl)sulfonylphenyl]-2-hydroxy-2-methylpropanamide",large
+CHEMBL850,-0.15,C[C@@H]1CN(C[C@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O,"InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+",[C][C@@H1][C][N][Branch1][=Branch2][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=C][Branch1][C][F][C][Branch1][C][N][=C][C][=Branch1][C][=O][C][=Branch1][P][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=C][Ring1][S][F][C][=Branch1][C][=O][O],"5-amino-1-cyclopropyl-7-[(3s,5r)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid",small
+CHEMBL1462105,1.87,Clc1cccc(NNC(=O)c2cccnc2Cl)c1,"InChI=1S/C12H9Cl2N3O/c13-8-3-1-4-9(7-8)16-17-12(18)10-5-2-6-15-11(10)14/h1-7,16H,(H,17,18)",[Cl][C][=C][C][=C][C][Branch1][S][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][=C][Ring1][P],2-chloro-n'-(3-chlorophenyl)pyridine-3-carbohydrazide,medium
+CHEMBL419763,4.13,Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c3ccc(O)cc3,"InChI=1S/C23H28N2O3/c1-16-7-11-19(24-22(27)14-8-17-5-3-2-4-6-17)15-21(16)25-23(28)18-9-12-20(26)13-10-18/h7,9-13,15,17,26H,2-6,8,14H2,1H3,(H,24,27)(H,25,28)",[C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],n-[5-(3-cyclohexylpropanoylamino)-2-methylphenyl]-4-hydroxybenzamide,very large
+CHEMBL149434,2.1,CCc1c(C(=O)C(=O)N)c2c(OCC(=O)N)cccc2n1Cc3ccccc3,"InChI=1S/C21H21N3O4/c1-2-14-19(20(26)21(23)27)18-15(9-6-10-16(18)28-12-17(22)25)24(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,25)(H2,23,27)",[C][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[4-(2-amino-2-oxoethoxy)-2-ethyl-1-(phenylmethyl)indol-3-yl]-2-oxoacetamide,large
+CHEMBL49236,2.31,Nc1cccc2C(=O)C(=O)c3ccccc3c12,"InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(16)14(10)17/h1-7H,15H2",[N][C][=C][C][=C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=Ring1][N],"4-aminophenanthrene-9,10-dione",large
+CHEMBL12952,0.23,COc1ccc2cc(ccc2c1)C(C)C(=O)O,"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)",[C][O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O],2-(6-methoxynaphthalen-2-yl)propanoic acid,small
+CHEMBL21342,1.9,C1NC(Cc2ccccc12)c3ccccc3,"InChI=1S/C15H15N/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15/h1-9,15-16H,10-11H2",[C][N][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"3-phenyl-1,2,3,4-tetrahydroisoquinoline",medium
+CHEMBL1778623,0.67,CCN(CC)S(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,"InChI=1S/C19H20F3NO5S/c1-3-23(4-2)29(26,27)15-8-5-13(6-9-15)16-11-14(19(20,21)22)7-10-17(16)28-12-18(24)25/h5-11H,3-4,12H2,1-2H3,(H,24,25)",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],2-[2-[4-(diethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid,small
+CHEMBL1004,-0.2,CN(C)CCOC(C)(c1ccccc1)c2ccccn2,"InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3",[C][N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],"n,n-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine",small
+CHEMBL39058,2.09,COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c3cccnc13,"InChI=1S/C16H11Cl2N3O2/c1-23-13-5-4-10(9-3-2-6-20-14(9)13)16(22)21-15-11(17)7-19-8-12(15)18/h2-8H,1H3,(H,19,21,22)",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][N][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],"n-(3,5-dichloropyridin-4-yl)-8-methoxyquinoline-5-carboxamide",medium
+CHEMBL472,2.23,COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],5-chloro-n-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide,large
+CHEMBL249927,3.71,OCC(=O)N1CCC[C@@H]1COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23,"InChI=1S/C27H26ClN5O4/c28-21-13-18(9-10-23(21)36-15-19-5-1-2-11-29-19)32-27-26-22(30-17-31-27)7-3-8-24(26)37-16-20-6-4-12-33(20)25(35)14-34/h1-3,5,7-11,13,17,20,34H,4,6,12,14-16H2,(H,30,31,32)/t20-/m1/s1",[O][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],1-[(2r)-2-[[4-[[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone,very large
+CHEMBL1194666,1.18,CCN(CC)C(C)C(=O)c1ccccc1,"InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3",[C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-diethylamino-1-phenylpropan-1-one,medium
+CHEMBL443239,2.7,CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3,"InChI=1S/C32H41N3O4/c1-4-17-35(18-5-2)32(38)27-15-10-14-26(21-27)31(37)34-29(20-24-11-7-6-8-12-24)30(36)23-33-22-25-13-9-16-28(19-25)39-3/h6-16,19,21,29-30,33,36H,4-5,17-18,20,22-23H2,1-3H3,(H,34,37)/t29-,30+/m0/s1",[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2],"n-[(2s,3r)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-n',n'-dipropylbenzene-1,3-dicarboxamide",large
+CHEMBL1567984,0.3,OC(=O)c1ccc(cc1)c2nnn(Cc3ccccc3F)n2,"InChI=1S/C15H11FN4O2/c16-13-4-2-1-3-12(13)9-20-18-14(17-19-20)10-5-7-11(8-6-10)15(21)22/h1-8H,9H2,(H,21,22)",[O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][=N],4-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoic acid,small
+CHEMBL2111158,-0.97,CC(C)NCC(O)COc1nccs1,"InChI=1S/C9H16N2O2S/c1-7(2)11-5-8(12)6-13-9-10-3-4-14-9/h3-4,7-8,11-12H,5-6H2,1-2H3",[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=N][C][=C][S][Ring1][Branch1],"1-(propan-2-ylamino)-3-(1,3-thiazol-2-yloxy)propan-2-ol",very small
+CHEMBL266195,0.99,CC(C)NCC(O)COc1ccccc1CC=C,"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3",[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C],1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol,medium
+CHEMBL424,-1.36,OC(=O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],2-hydroxybenzoic acid,very small
+CHEMBL1079428,2.94,Cn1cnc(c2ccccc2)c1c3cc4c(N)ncnc4s3,"InChI=1S/C16H13N5S/c1-21-9-20-13(10-5-3-2-4-6-10)14(21)12-7-11-15(17)18-8-19-16(11)22-12/h2-9H,1H3,(H2,17,18,19)",[C][N][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Ring1][O][C][=C][C][C][Branch1][C][N][=N][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2],"6-(3-methyl-5-phenylimidazol-4-yl)thieno[3,2-e]pyrimidin-4-amine",large
+CHEMBL782,0.44,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,"InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)",[C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1-butyl-3-(4-methylphenyl)sulfonylurea,small
+CHEMBL385240,3.6,COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1,"InChI=1S/C22H25ClN4O3/c1-27-8-6-14(7-9-27)30-20-12-16(29-3)11-19-21(20)22(25-13-24-19)26-18-10-15(28-2)4-5-17(18)23/h4-5,10-14H,6-9H2,1-3H3,(H,24,25,26)",[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Ring1][N][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][Ring1][S][=C][Ring2][Ring1][N],n-(2-chloro-5-methoxyphenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine,very large
+CHEMBL564366,1.18,Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC34CC5CC(CC(C5)C3)C4,"InChI=1S/C27H37N3O2/c1-18-3-6-24-23(5-4-22(29-24)7-9-28-8-2-10-31)26(18)30-25(32)17-27-14-19-11-20(15-27)13-21(12-19)16-27/h3-6,19-21,28,31H,2,7-17H2,1H3,(H,30,32)",[C][C][=C][C][=C][N][=C][Branch1][Branch2][C][C][N][C][C][C][O][C][=C][C][Ring1][=N][=C][Ring1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2-(1-adamantyl)-n-[2-[2-(3-hydroxypropylamino)ethyl]-6-methylquinolin-5-yl]acetamide,medium
+CHEMBL101473,2.0,CN(C)CC(O)COc1ccc(Nc2ncc(C)c(Nc3ccccc3)n2)cc1,"InChI=1S/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],1-dimethylamino-3-[4-[[5-methyl-4-(phenylamino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol,medium
+CHEMBL517544,3.5,COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3)c2cc1OC,"InChI=1S/C18H16ClN3O3/c1-24-15-7-12-14(8-16(15)25-2)21-9-13(18(20)23)17(12)22-11-5-3-4-10(19)6-11/h3-9H,1-2H3,(H2,20,23)(H,21,22)",[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],"4-[(3-chlorophenyl)amino]-6,7-dimethoxyquinoline-3-carboxamide",very large
+CHEMBL254129,2.63,C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)[C@@H]2C,"InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1",[C][C@@H1][C][N][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C@][Branch2][Ring1][P][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][=Branch2][C],"(3s,3'r,3'as,6's,6as,6bs,7'ar,9r,11as,11br)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1h-benzo[i]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3h-furo[4,5-b]pyridine]-3-ol",large
+CHEMBL315985,0.79,NC(=O)N1c2ccccc2C[C@H](O)c3ccccc13,"InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1",[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],"(6s)-6-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide",small
+CHEMBL1529362,1.8,Nc1nnc(s1)c2ccccc2,"InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)",[N][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"5-phenyl-1,3,4-thiadiazol-2-amine",medium
+CHEMBL1539,-0.73,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,"InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",[C][O][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][P][O][C],"4-amino-n-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide",very small
+CHEMBL226905,0.9,CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4ccsc4,"InChI=1S/C17H12ClN3O3S/c1-8(9-4-5-25-7-9)21-17(24)13-14(16(23)20-21)19-12-6-10(18)2-3-11(12)15(13)22/h2-8H,1H3,(H,19,22)(H,20,23)",[C][C][Branch2][Ring1][P][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][C][=C][S][C][=Ring1][Branch1],"7-chloro-2-(1-thiophen-3-ylethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione",medium
+CHEMBL1323247,2.28,CCN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2,"InChI=1S/C15H18FN3O/c1-2-18-5-7-19(8-6-18)15(20)14-10-11-9-12(16)3-4-13(11)17-14/h3-4,9-10,17H,2,5-8H2,1H3",[C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],(4-ethylpiperazin-1-yl)-(5-fluoro-1h-indol-2-yl)methanone,large
+CHEMBL1626,3.48,CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3,"InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1",[C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],(2r)-2-[2-[(1r)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine,very large
+CHEMBL195329,1.9,O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4,"InChI=1S/C18H20N2OS/c21-18(19-15-12-20-10-8-13(15)9-11-20)17-7-6-16(22-17)14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,19,21)/t15-/m0/s1",[O][=C][Branch1][=C][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-[(8r)-1-azabicyclo[2.2.2]octan-8-yl]-5-phenylthiophene-2-carboxamide,medium
+CHEMBL1384203,3.53,CC(NCC(O)c1ccc(cc1)[N+](=O)[O-])C23CC4CC(CC(C4)C2)C3,"InChI=1S/C20H28N2O3/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)21-12-19(23)17-2-4-18(5-3-17)22(24)25/h2-5,13-16,19,21,23H,6-12H2,1H3",[C][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2-[1-(1-adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol,very large
+CHEMBL1230165,1.29,OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24,"InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],"5-[(3-chlorophenyl)amino]pyrido[4,3-c]quinoline-8-carboxylic acid",medium
+CHEMBL365614,1.9,CN1CCCC(COc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2)C1,"InChI=1S/C28H35N7O3/c1-20-5-6-23(31-27(36)22-7-9-29-26(16-22)35-12-14-37-15-13-35)17-24(20)32-25-8-10-30-28(33-25)38-19-21-4-3-11-34(2)18-21/h5-10,16-17,21H,3-4,11-15,18-19H2,1-2H3,(H,31,36)(H,30,32,33)",[C][N][C][C][C][C][Branch2][Branch1][Ring2][C][O][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N][C][Ring2][Ring2][Branch1],n-[4-methyl-3-[[2-[(1-methylpiperidin-3-yl)methoxy]pyrimidin-4-yl]amino]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide,medium
+CHEMBL70824,2.16,CN(C)CCCN(C)S(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,"InChI=1S/C23H27N7O2S/c1-28(2)14-6-15-29(3)33(31,32)19-10-8-18(9-11-19)26-23-24-13-12-20(27-23)21-17-25-22-7-4-5-16-30(21)22/h4-5,7-13,16-17H,6,14-15H2,1-3H3,(H,24,26,27)",[C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],"n-(3-dimethylaminopropyl)-4-[(4-imidazo[3,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-n-methylbenzenesulfonamide",large
+CHEMBL1457701,1.97,OC1=CC(=O)C2=C(O1)c3ccccc3N(Cc4ccccc4)C2=O,"InChI=1S/C19H13NO4/c21-15-10-16(22)24-18-13-8-4-5-9-14(13)20(19(23)17(15)18)11-12-6-2-1-3-7-12/h1-10,22H,11H2",[O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],"2-hydroxy-6-(phenylmethyl)pyrano[3,2-c]quinoline-4,5-dione",medium
+CHEMBL140453,2.78,CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2)C(F)(F)F,"InChI=1S/C16H14F3NO5S/c1-15(23,16(17,18)19)14(22)20-10-2-6-12(7-3-10)26(24,25)13-8-4-11(21)5-9-13/h2-9,21,23H,1H3,(H,20,22)",[C][C][Branch1][C][O][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],"3,3,3-trifluoro-2-hydroxy-n-[4-(4-hydroxyphenyl)sulfonylphenyl]-2-methylpropanamide",large
+CHEMBL2153174,3.9,Fc1cccc(F)c1CS(=O)(=O)N2CCN(CC2)c3ncccc3C(F)(F)F,"InChI=1S/C17H16F5N3O2S/c18-14-4-1-5-15(19)12(14)11-28(26,27)25-9-7-24(8-10-25)16-13(17(20,21)22)3-2-6-23-16/h1-6H,7-11H2",[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine",very large
+CHEMBL1213071,1.63,Cc1onc(C(=O)N)c1C(=O)Nc2nccs2,"InChI=1S/C9H8N4O3S/c1-4-5(6(7(10)14)13-16-4)8(15)12-9-11-2-3-17-9/h2-3H,1H3,(H2,10,14)(H,11,12,15)",[C][C][O][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"5-methyl-n'-(1,3-thiazol-2-yl)-1,2-oxazole-3,4-dicarboxamide",medium
+CHEMBL41,1.92,CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3",[C][N][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],n-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine,medium
+CHEMBL1079588,2.97,CCn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3,"InChI=1S/C16H14N6S/c1-2-22-9-20-11(10-6-4-3-5-7-10)13(22)16-21-12-14(17)18-8-19-15(12)23-16/h3-9H,2H2,1H3,(H2,17,18,19)",[C][C][N][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Ring1][O][C][=N][C][C][Branch1][C][N][=N][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2],"2-(3-ethyl-5-phenylimidazol-4-yl)-[1,3]thiazolo[4,5-e]pyrimidin-7-amine",large
+CHEMBL1084546,2.63,CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)S(=O)(=O)C,"InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)",[C][N][Branch2][Ring2][#C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][N][C][=Branch1][C][=O][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C],"n-methyl-n-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide",large
+CHEMBL1089517,1.86,COCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)OC)c3)c2n1,"InChI=1S/C18H21N5O5/c1-26-6-7-28-17-21-15(19)14-16(22-17)23(18(25)20-14)10-12-5-3-4-11(8-12)9-13(24)27-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,20,25)(H2,19,21,22)",[C][O][C][C][O][C][=N][C][Branch1][C][N][=C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1],methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7h-purin-9-yl]methyl]phenyl]acetate,medium
+CHEMBL10,3.34,C[S+]([O-])c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4,"InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)",[C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][Branch1][N][C][C][=C][C][Branch1][C][F][=C][C][=Ring1][#Branch1][=C][Branch1][Ring2][NH1][Ring1][N][C][C][=C][N][=C][C][=Ring1][=Branch1],4-[5-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-3h-imidazol-4-yl]pyridine,very large
+CHEMBL441093,2.88,CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4cccnc4C3)c(F)c2,"InChI=1S/C19H19FN4O3/c1-12(25)22-8-15-10-24(19(26)27-15)14-4-5-18(16(20)7-14)23-9-13-3-2-6-21-17(13)11-23/h2-7,15H,8-11H2,1H3,(H,22,25)/t15-/m0/s1",[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][Ring1][S],"n-[[(5s)-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide",large
+CHEMBL1614705,1.79,OCC(=O)N1CCC(CC1)c2[nH]nc(c3ccc(Cl)cc3F)c2c4ccncn4,"InChI=1S/C20H19ClFN5O2/c21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28/h1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26)",[O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][NH1][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=Ring1][=N][C][=C][C][=N][C][=N][Ring1][=Branch1],1-[4-[5-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-2h-pyrazol-3-yl]piperidin-1-yl]-2-hydroxyethanone,medium
+CHEMBL453629,1.96,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2,"InChI=1S/C22H28FN7O/c1-14(2)30-15(3)26-13-20(30)19-8-9-25-22(28-19)27-16-6-7-17(18(23)12-16)21(31)24-10-11-29(4)5/h6-9,12-14H,10-11H2,1-5H3,(H,24,31)(H,25,27,28)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1],n-(2-dimethylaminoethyl)-2-fluoro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide,medium
+CHEMBL1575541,2.15,CC1(CCC(=O)N1Cc2cccs2)C(=O)NC3CCCCC3,"InChI=1S/C17H24N2O2S/c1-17(16(21)18-13-6-3-2-4-7-13)10-9-15(20)19(17)12-14-8-5-11-22-14/h5,8,11,13H,2-4,6-7,9-10,12H2,1H3,(H,18,21)",[C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],n-cyclohexyl-2-methyl-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide,large
+CHEMBL577458,1.24,Nc1nc(SCc2ccccc2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O,"InChI=1S/C17H19N5O4S/c18-14-11-15(21-17(20-14)27-7-9-4-2-1-3-5-9)22(8-19-11)16-13(25)12(24)10(6-23)26-16/h1-5,8,10,12-13,16,23-25H,6-7H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1",[N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=C][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],"(2r,3r,4s,5r)-2-[6-amino-2-(phenylmethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol",medium
+CHEMBL154,0.13,COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O,"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1",[C][O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O],(2s)-2-(6-methoxynaphthalen-2-yl)propanoic acid,small
+CHEMBL288470,0.78,CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",[C][N][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"4-dimethylamino-1,5-dimethyl-2-phenylpyrazol-3-one",small
+CHEMBL281066,2.7,CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc3ccc(cc3OC)C(=O)NS(=O)(=O)c4ccccc4C)cn2C,"InChI=1S/C32H37N3O5S/c1-6-22(7-2)19-33-31(36)24-14-15-28-27(17-24)26(20-35(28)4)16-23-12-13-25(18-29(23)40-5)32(37)34-41(38,39)30-11-9-8-10-21(30)3/h8-15,17-18,20,22H,6-7,16,19H2,1-5H3,(H,33,36)(H,34,37)",[C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring2][Ring1][N][C],n-(2-ethylbutyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide,large
+CHEMBL563,0.85,CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2,"InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)",[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(3-fluoro-4-phenylphenyl)propanoic acid,small
+CHEMBL1778373,1.36,COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,"InChI=1S/C23H20F2N2O6/c1-13(12-31-2)32-18-5-15(22(28)27-21-4-3-14(11-26-21)23(29)30)6-19(10-18)33-20-8-16(24)7-17(25)9-20/h3-11,13H,12H2,1-2H3,(H,29,30)(H,26,27,28)/t13-/m0/s1",[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][S][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],"6-[[3-(3,5-difluorophenoxy)-5-[(2s)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid",medium
+CHEMBL1299619,3.26,CSCc1cc(nc(n1)c2ccccc2)N3CCOCC3,"InChI=1S/C16H19N3OS/c1-21-12-14-11-15(19-7-9-20-10-8-19)18-16(17-14)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3",[C][S][C][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],4-(methylsulfanylmethyl)-6-morpholin-4-yl-2-phenylpyrimidine,large
+CHEMBL8145,2.46,Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O,"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O],7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,large
+CHEMBL1090089,1.5,CN1C(=O)C(=Cc2cnc(NC(CCO)CCO)nc12)Oc3ccc(F)cc3F,"InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)",[C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][=Branch2][=C][C][=C][N][=C][Branch1][O][N][C][Branch1][Ring2][C][C][O][C][C][O][N][=C][Ring2][Ring1][Ring1][Ring1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],"6-(2,4-difluorophenoxy)-2-(1,5-dihydroxypentan-3-ylamino)-8-methylpyrido[6,5-d]pyrimidin-7-one",medium
+CHEMBL111660,1.1,CCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1,"InChI=1S/C20H19N3O/c1-2-13-3-9-18(10-4-13)23-20(24)17-8-6-14-11-16(19(21)22)7-5-15(14)12-17/h3-12H,2H2,1H3,(H3,21,22)(H,23,24)",[C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=N][N][C][=C][Ring2][Ring1][=Branch1],6-carbamimidoyl-n-(4-ethylphenyl)naphthalene-2-carboxamide,medium
+CHEMBL66520,1.84,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC=O)C(=O)C(F)(F)F,"InChI=1S/C20H20F3N3O4/c1-12(2)17(18(29)20(21,22)23)25-16(28)10-26-15(13-6-4-3-5-7-13)9-8-14(19(26)30)24-11-27/h3-9,11-12,17H,10H2,1-2H3,(H,24,27)(H,25,28)",[C][C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-(3-formamido-2-oxo-6-phenylpyridin-1-yl)-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL1574146,3.18,Nc1cccc2C(=O)N(Cc3cccc(Cl)c3)C(=O)c12,"InChI=1S/C15H11ClN2O2/c16-10-4-1-3-9(7-10)8-18-14(19)11-5-2-6-12(17)13(11)15(18)20/h1-7H,8,17H2",[N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][#C],"4-amino-2-[(3-chlorophenyl)methyl]isoindole-1,3-dione",large
+CHEMBL2079220,1.04,NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3ccccc3,"InChI=1S/C17H20N4O2S/c18-17(23)21-13-9-14(11-5-2-1-3-6-11)24-15(13)16(22)20-12-7-4-8-19-10-12/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1",[N][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-(carbamoylamino)-5-phenyl-n-[(3s)-piperidin-3-yl]thiophene-2-carboxamide,medium
+CHEMBL1964629,2.26,Nc1nc(Cl)nc(NCc2ccccc2)n1,"InChI=1S/C10H10ClN5/c11-8-14-9(12)16-10(15-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16)",[N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C],"6-chloro-n-(phenylmethyl)-1,3,5-triazine-2,4-diamine",large
+CHEMBL1374798,-0.5,COc1cccc(COCC(O)CN2CCC(CC2)C(=O)N)c1,"InChI=1S/C17H26N2O4/c1-22-16-4-2-3-13(9-16)11-23-12-15(20)10-19-7-5-14(6-8-19)17(18)21/h2-4,9,14-15,20H,5-8,10-12H2,1H3,(H2,18,21)",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][C][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Branch1],1-[2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]piperidine-4-carboxamide,very small
+CHEMBL1778365,0.95,COC[C@H](C)Oc1cc(Oc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,"InChI=1S/C23H22N2O6/c1-15(14-29-2)30-19-10-17(11-20(12-19)31-18-6-4-3-5-7-18)22(26)25-21-9-8-16(13-24-21)23(27)28/h3-13,15H,14H2,1-2H3,(H,27,28)(H,24,25,26)/t15-/m0/s1",[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],6-[[3-[(2s)-1-methoxypropan-2-yl]oxy-5-(phenoxy)benzoyl]amino]pyridine-3-carboxylic acid,medium
+CHEMBL16073,1.5,CCOc1ccc(NC(=O)C)cc1,"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2],n-(4-ethoxyphenyl)acetamide,medium
+CHEMBL1909282,-0.22,OC(=O)Cc1csc(n1)c2ccc(Cl)cc2,"InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)",[O][C][=Branch1][C][=O][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid",small
+CHEMBL557697,2.84,OC(=O)c1cccc(c1)c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2,"InChI=1S/C28H27ClN2O3/c29-22-5-7-24-21(4-6-23(31-24)19-2-1-3-20(11-19)27(33)34)25(22)26(32)30-15-28-12-16-8-17(13-28)10-18(9-16)14-28/h1-7,11,16-18H,8-10,12-15H2,(H,30,32)(H,33,34)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Branch1][C][Cl][C][=C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2],3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid,large
+CHEMBL129198,2.4,CN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2,"InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],(5-chloro-1h-indol-2-yl)-(4-methylpiperazin-1-yl)methanone,large
+CHEMBL514257,3.75,OC[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4,"InChI=1S/C18H18ClFN6O/c19-13-8-21-18(22-15(9-27)11-3-5-12(20)6-4-11)24-17(13)23-16-7-14(25-26-16)10-1-2-10/h3-8,10,15,27H,1-2,9H2,(H3,21,22,23,24,25,26)/t15-/m0/s1",[O][C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][Branch1][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],(2r)-2-[[5-chloro-4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol,very large
+CHEMBL550496,1.94,OC(=O)CNCCNc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,"InChI=1S/C22H30ClN3O3/c23-19-2-1-17(25-4-3-24-12-20(27)28)8-18(19)21(29)26-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-2,8,14-16,24-25H,3-7,9-13H2,(H,26,29)(H,27,28)",[O][C][=Branch1][C][=O][C][N][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2-[2-[[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]amino]ethylamino]acetic acid,medium
+CHEMBL2031467,1.47,CCNC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4,"InChI=1S/C23H27N5O2/c1-4-24-22(29)17-6-5-16(2)21(13-17)28-15-25-20-8-7-18(14-19(20)23(28)30)27-11-9-26(3)10-12-27/h5-8,13-15H,4,9-12H2,1-3H3,(H,24,29)",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],n-ethyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]benzamide,medium
+CHEMBL1489473,3.62,O=C(Nc1nc(cs1)c2ccccc2)c3cccnc3,"InChI=1S/C15H11N3OS/c19-14(12-7-4-8-16-9-12)18-15-17-13(10-20-15)11-5-2-1-3-6-11/h1-10H,(H,17,18,19)",[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],"n-(4-phenyl-1,3-thiazol-2-yl)pyridine-3-carboxamide",very large
+CHEMBL325486,3.4,CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,"InChI=1S/C21H19N3O3S/c1-28(26,27)24-19-5-3-2-4-17(19)18-14-16(7-8-20(18)24)23-21(25)9-6-15-10-12-22-13-11-15/h2-5,7-8,10-14H,6,9H2,1H3,(H,23,25)",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][P],n-(9-methylsulfonylcarbazol-3-yl)-3-pyridin-4-ylpropanamide,very large
+CHEMBL1566172,2.34,Nc1nnc(Cc2ccc(Cl)cc2)s1,"InChI=1S/C9H8ClN3S/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)",[N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=N],"5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine",large
+CHEMBL232846,3.12,C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13,"InChI=1S/C15H16FN5OS2/c1-8(6-22)18-12-11-13(19-14(17)24-11)21-15(20-12)23-7-9-4-2-3-5-10(9)16/h2-5,8,22H,6-7H2,1H3,(H3,17,18,19,20,21)/t8-/m1/s1",[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],"(2r)-2-[[2-amino-5-[(2-fluorophenyl)methylsulfanyl]-[1,3]thiazolo[5,4-e]pyrimidin-7-yl]amino]propan-1-ol",large
+CHEMBL61236,1.7,Nc1ccc2ccccc2n1,"InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)",[N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],quinolin-2-amine,medium
+CHEMBL98350,2.9,O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4,"InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2",[O][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],2-morpholin-4-yl-8-phenylchromen-4-one,large
+CHEMBL1917447,-0.16,Cc1c(c2cc(F)ccc2n1CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,"InChI=1S/C17H13ClFNO4S/c1-10-17(25(23,24)13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)",[C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2-[3-(4-chlorophenyl)sulfonyl-5-fluoro-2-methylindol-1-yl]acetic acid,small
+CHEMBL1054,0.37,NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl,"InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][Branch1][=Branch2][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][#C][Cl],"6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2h-benzo[e][1,2,4]thiadiazine-7-sulfonamide",small
+CHEMBL1727809,3.8,O=C(NCCCCc1ccccc1)c2ccccc2,"InChI=1S/C17H19NO/c19-17(16-12-5-2-6-13-16)18-14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13H,7-8,11,14H2,(H,18,19)",[O][=C][Branch1][=C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-(4-phenylbutyl)benzamide,very large
+CHEMBL366975,0.9,NC(=O)C1CCCCC1,"InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)",[N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],cyclohexanecarboxamide,medium
+CHEMBL407391,0.95,CN(C)c1ncnc2nc[nH]c12,"InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)",[C][N][Branch1][C][C][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],"n,n-dimethyl-7h-purin-6-amine",medium
+CHEMBL1422545,0.87,COc1ccc(cc1)S(=O)(=O)Nc2ccccn2,"InChI=1S/C12H12N2O3S/c1-17-10-5-7-11(8-6-10)18(15,16)14-12-4-2-3-9-13-12/h2-9H,1H3,(H,13,14)",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],4-methoxy-n-pyridin-2-ylbenzenesulfonamide,small
+CHEMBL2089383,1.68,COc1ccc(NC(=O)C=C)cc1,"InChI=1S/C10H11NO2/c1-3-10(12)11-8-4-6-9(13-2)7-5-8/h3-7H,1H2,2H3,(H,11,12)",[C][O][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Ring1][O],n-(4-methoxyphenyl)prop-2-enamide,medium
+CHEMBL558752,3.45,Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13,"InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)",[C][N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][Branch2][Ring1][=N][O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring2][Ring2][Ring2][Ring1][=Branch1],1-methyl-5-[2-[4-(trifluoromethyl)-3h-imidazol-2-yl]pyridin-4-yl]oxy-n-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine,very large
+CHEMBL47633,2.2,Nc1nc(ns1)c2ccccc2,"InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)",[N][C][=N][C][=Branch1][Branch1][=N][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"3-phenyl-1,2,4-thiadiazol-5-amine",large
+CHEMBL93,2.05,CC(N(O)C(=O)N)c1cc2ccccc2s1,"InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)",[C][C][Branch1][#Branch2][N][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea,medium
+CHEMBL1490317,1.52,Cc1onc(NC(=O)CSc2nc(C)cc(C)n2)c1,"InChI=1S/C12H14N4O2S/c1-7-4-8(2)14-12(13-7)19-6-11(17)15-10-5-9(3)18-16-10/h4-5H,6H2,1-3H3,(H,15,16,17)",[C][C][O][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Ring2][Ring1][C],"2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-n-(5-methyl-1,2-oxazol-3-yl)acetamide",medium
+CHEMBL1752,-1.25,CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O,"InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3",[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=Ring1][#Branch2][C][Ring1][S][=O],"7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione",very small
+CHEMBL239640,2.03,CN1C(=O)CC(C)(CCc2cccc(c2)c3ccccc3)N=C1N,"InChI=1S/C20H23N3O/c1-20(14-18(24)23(2)19(21)22-20)12-11-15-7-6-10-17(13-15)16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H2,21,22)",[C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][N],"2-amino-3,6-dimethyl-6-[2-(3-phenylphenyl)ethyl]-5h-pyrimidin-4-one",medium
+CHEMBL130873,2.51,COc1cc(ccc1Cc2cn(C)c3ccc(cc23)C(=O)NCCc4ccccc4)C(=O)NS(=O)(=O)c5ccccc5C,"InChI=1S/C34H33N3O5S/c1-23-9-7-8-12-32(23)43(40,41)36-34(39)27-14-13-25(31(21-27)42-3)19-28-22-37(2)30-16-15-26(20-29(28)30)33(38)35-18-17-24-10-5-4-6-11-24/h4-16,20-22H,17-19H2,1-3H3,(H,35,38)(H,36,39)",[C][O][C][=C][C][=Branch2][Ring2][Branch2][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-n-(2-phenylethyl)indole-5-carboxamide,large
+CHEMBL306380,4.1,Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C,"InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][Branch1][=C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],"1-tert-butyl-3-(4-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-amine",very large
+CHEMBL218677,3.1,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC(=O)N)CC4,"InChI=1S/C22H23ClFN5O3/c1-31-18-10-17-14(9-19(18)32-13-5-7-29(8-6-13)11-20(25)30)22(27-12-26-17)28-16-4-2-3-15(23)21(16)24/h2-4,9-10,12-13H,5-8,11H2,1H3,(H2,25,30)(H,26,27,28)",[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2],2-[4-[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide,large
+CHEMBL339059,1.75,NC(=O)c1ccc(Br)cc1,"InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4-bromobenzamide,medium
+CHEMBL292303,-0.92,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",[N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],(2r)-2-amino-3-(1h-indol-3-yl)propanoic acid,very small
+CHEMBL204887,4.05,CC(C)CN1C(=O)N(C)C(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc12,"InChI=1S/C22H25F3N2O3S2/c1-13(2)12-27-20-17(19(29)26(3)21(27)30)18(31-10-6-9-28)16(32-20)11-14-7-4-5-8-15(14)22(23,24)25/h4-5,7-8,13,28H,6,9-12H2,1-3H3",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][S][C][C][C][O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring2][Ring1][N][=Ring2][Ring1][Branch1],"5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-e]pyrimidine-2,4-dione",very large
+CHEMBL226855,1.52,Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cccs4)C3=O,"InChI=1S/C16H10ClN3O3S/c17-8-3-4-10-11(6-8)18-13-12(14(10)21)16(23)20(19-15(13)22)7-9-2-1-5-24-9/h1-6H,7H2,(H,18,21)(H,19,22)",[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S][=O],"7-chloro-2-(thiophen-2-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione",medium
+CHEMBL1571558,1.1,Nc1[nH]ncc1S(=O)(=O)c2ccccc2,"InChI=1S/C9H9N3O2S/c10-9-8(6-11-12-9)15(13,14)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)",[N][C][NH1][N][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],4-phenylsulfonyl-2h-pyrazol-3-amine,medium
+CHEMBL325475,3.75,CCn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,"InChI=1S/C22H21N3O/c1-2-25-20-6-4-3-5-18(20)19-15-17(8-9-21(19)25)24-22(26)10-7-16-11-13-23-14-12-16/h3-6,8-9,11-15H,2,7,10H2,1H3,(H,24,26)",[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][P],n-(9-ethylcarbazol-3-yl)-3-pyridin-4-ylpropanamide,very large
+CHEMBL247366,2.3,Fc1ccc2cn[nH]c2c1,"InChI=1S/C7H5FN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)",[F][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],6-fluoro-1h-indazole,large
+CHEMBL488,0.6,CCC1(CCC(=O)NC1=O)c2ccc(N)cc2,"InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)",[C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],"3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione",small
+CHEMBL515,1.47,OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)",[O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl],4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid,medium
+CHEMBL1369407,3.17,CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5,"InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3",[C][C][Branch1][C][C][N][=C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"n,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine",large
+CHEMBL322640,2.6,CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1,"InChI=1S/C21H23Cl2N5O2/c1-28(2)11-16(29)12-30-17-6-4-15(5-7-17)26-20-10-21(25-13-24-20)27-19-9-14(22)3-8-18(19)23/h3-10,13,16,29H,11-12H2,1-2H3,(H2,24,25,26,27)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],"1-[4-[[6-[(2,5-dichlorophenyl)amino]pyrimidin-4-yl]amino]phenoxy]-3-dimethylaminopropan-2-ol",large
+CHEMBL1995703,2.84,CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)S(=O)(=O)NC(C)(C)C)n3)cc2,"InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],n-tert-butyl-3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide,large
+CHEMBL17,0.92,NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N,"InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N],"4,5-dichlorobenzene-1,3-disulfonamide",medium
+CHEMBL1524763,3.1,Fc1ccc(cc1)c2cn3ccccc3n2,InChI=1S/C13H9FN2/c14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12/h1-9H,[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],"2-(4-fluorophenyl)imidazo[1,2-a]pyridine",large
+CHEMBL196444,1.0,Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1N4C(=O)CCC4=O,"InChI=1S/C19H14FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h1-6,10H,7-9H2,(H,22,26)",[F][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O],"1-[2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione",medium
+CHEMBL1230668,-1.45,CN(C)c1cccc2c(cccc12)S(=O)(=O)N(C)CC(=O)O,"InChI=1S/C15H18N2O4S/c1-16(2)13-8-4-7-12-11(13)6-5-9-14(12)22(20,21)17(3)10-15(18)19/h4-9H,10H2,1-3H3,(H,18,19)",[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O],2-[(5-dimethylaminonaphthalen-1-yl)sulfonyl-methylamino]acetic acid,very small
+CHEMBL233227,1.99,Cc1cc(on1)c2ccc(cc2F)N3C[C@H](Cn4ccnn4)OC3=O,"InChI=1S/C16H14FN5O3/c1-10-6-15(25-19-10)13-3-2-11(7-14(13)17)22-9-12(24-16(22)23)8-21-5-4-18-20-21/h2-7,12H,8-9H2,1H3/t12-/m0/s1",[C][C][C][=C][Branch1][Branch1][O][N][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][O][C][Ring1][O][=O],"(5r)-3-[3-fluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one",medium
+CHEMBL112747,2.06,COc1ccnc(NC2CCN(CC2)C(=O)c3ccccc3)c1,"InChI=1S/C18H21N3O2/c1-23-16-7-10-19-17(13-16)20-15-8-11-21(12-9-15)18(22)14-5-3-2-4-6-14/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,19,20)",[C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],[4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl]-phenylmethanone,medium
+CHEMBL205133,1.94,Nc1c(cnn1c2ccc(F)cc2)C(=O)c3cccc(OC[C@H](O)CO)c3,"InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m1/s1",[N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][O][C][C@H1][Branch1][C][O][C][O][=C][Ring1][N],"[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2r)-2,3-dihydroxypropoxy]phenyl]methanone",medium
+CHEMBL300791,3.3,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCN(C)CC4,"InChI=1S/C22H25ClFN5O2/c1-28-5-7-29(8-6-28)9-10-31-21-12-16-19(13-20(21)30-2)25-14-26-22(16)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,5-10H2,1-2H3,(H,25,26,27)",[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],n-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine,large
+CHEMBL225519,1.49,O=C1NCCc2[nH]c(cc12)c3ccncc3,"InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)",[O][=C][N][C][C][C][NH1][C][=Branch1][#Branch1][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],"2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one",medium
+CHEMBL214957,2.74,COc1cc(ccc1OCCN2CCCC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5,"InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3",[C][O][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][N][C][=N][C][C][=C][Branch1][=Branch2][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[2,3-e]pyrimidin-4-one",large
+CHEMBL287200,2.8,CN1CCc2c(NC(=O)Cc3ccccc3)c4ccccc4nc12,"InChI=1S/C20H19N3O/c1-23-12-11-16-19(15-9-5-6-10-17(15)21-20(16)23)22-18(24)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,22,24)",[C][N][C][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],"n-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2-phenylacetamide",large
+CHEMBL89363,1.2,Cc1c[nH]c(\C=C\2/C(=O)Nc3ccccc23)c1CCC(=O)O,"InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-",[C][C][=C][NH1][C][Branch2][Ring1][C][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][\-Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][C][C][=Branch1][C][=O][O],"3-[4-methyl-2-[(2-oxo-1h-indol-3-ylidene)methyl]-1h-pyrrol-3-yl]propanoic acid
+3-[4-methyl-2-[(z)-(2-oxo-1h-indol-3-ylidene)methyl]-1h-pyrrol-3-yl]propanoic acid",medium
+CHEMBL563784,2.09,Clc1cnc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5CCNCC5,"InChI=1S/C21H29ClN4O/c22-18-12-24-19(26-3-1-23-2-4-26)8-17(18)20(27)25-13-21-9-14-5-15(10-21)7-16(6-14)11-21/h8,12,14-16,23H,1-7,9-11,13H2,(H,25,27)",[Cl][C][=C][N][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][N][C][C][Ring1][=Branch1],n-(1-adamantylmethyl)-5-chloro-2-piperazin-1-ylpyridine-4-carboxamide,medium
+CHEMBL1644,-0.86,CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O,"InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1",[C][C][=C][Branch2][Ring2][=Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O][C][=Branch1][C][=O][O],"(6r,7r)-7-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",very small
+CHEMBL900,1.47,CN(C)CCOC(c1ccccc1)c2ccccc2C,"InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3",[C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C],"n,n-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine",medium
+CHEMBL583390,3.4,CCOc1ccc2nc(NC(=O)CC)sc2c1,"InChI=1S/C12H14N2O2S/c1-3-11(15)14-12-13-9-6-5-8(16-4-2)7-10(9)17-12/h5-7H,3-4H2,1-2H3,(H,13,14,15)",[C][C][O][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][S][C][Ring1][#Branch2][=C][Ring1][=C],"n-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide",very large
+CHEMBL199237,2.7,O=C(NCc1ccccn1)c2ccc(Oc3ccccc3)cc2,"InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],4-(phenoxy)-n-(pyridin-2-ylmethyl)benzamide,large
+CHEMBL2177157,2.66,CN1CCN(CC1)S(=O)(=O)c2ccc(cc2F)c3cnc(N)c(n3)C(=O)Nc4cccnc4,"InChI=1S/C21H22FN7O3S/c1-28-7-9-29(10-8-28)33(31,32)18-5-4-14(11-16(18)22)17-13-25-20(23)19(27-17)21(30)26-15-3-2-6-24-12-15/h2-6,11-13H,7-10H2,1H3,(H2,23,25)(H,26,30)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],3-amino-6-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-n-pyridin-3-ylpyrazine-2-carboxamide,large
+CHEMBL575073,2.55,COc1ccccc1C2=COc3cc(O)ccc3C2=O,"InChI=1S/C16H12O4/c1-19-14-5-3-2-4-11(14)13-9-20-15-8-10(17)6-7-12(15)16(13)18/h2-9,17H,1H3",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O],7-hydroxy-3-(2-methoxyphenyl)chromen-4-one,large
+CHEMBL1402150,2.0,Fc1ccc(cc1F)N2C=CN=C(SCC(=O)NC3CCCC3)C2=O,"InChI=1S/C17H17F2N3O2S/c18-13-6-5-12(9-14(13)19)22-8-7-20-16(17(22)24)25-10-15(23)21-11-3-1-2-4-11/h5-9,11H,1-4,10H2,(H,21,23)",[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][C][=C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][S][=O],"n-cyclopentyl-2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanylacetamide",medium
+CHEMBL113905,1.91,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccccn3)C(=O)C(F)(F)F,"InChI=1S/C26H25F3N4O5/c1-16(2)22(23(35)26(27,28)29)32-21(34)14-33-20(17-8-4-3-5-9-17)12-11-19(24(33)36)31-25(37)38-15-18-10-6-7-13-30-18/h3-13,16,22H,14-15H2,1-2H3,(H,31,37)(H,32,34)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"pyridin-2-ylmethyl n-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]carbamate",medium
+CHEMBL238620,1.96,COc1ccc(cc1)C(=O)CS(=O)(=O)c2ccccc2,"InChI=1S/C15H14O4S/c1-19-13-9-7-12(8-10-13)15(16)11-20(17,18)14-5-3-2-4-6-14/h2-10H,11H2,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1-(4-methoxyphenyl)-2-phenylsulfonylethanone,medium
+CHEMBL90125,3.42,CN(C)CC\C=C\1/c2ccccc2Sc3ccc(Cl)cc13,"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+",[C][N][Branch1][C][C][C][C][\C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][\-Ring1][#C][Ring1][#Branch1],"(3e)-3-(2-chlorothioxanthen-9-ylidene)-n,n-dimethylpropan-1-amine
+3-(2-chlorothioxanthen-9-ylidene)-n,n-dimethylpropan-1-amine",very large
+CHEMBL2036738,3.2,Clc1ccc(cc1)C2(CCC2)C(=O)Nc3oc(nn3)C(=O)Nc4ccc(cc4)N5CCOCC5,"InChI=1S/C24H24ClN5O4/c25-17-4-2-16(3-5-17)24(10-1-11-24)22(32)27-23-29-28-21(34-23)20(31)26-18-6-8-19(9-7-18)30-12-14-33-15-13-30/h2-9H,1,10-15H2,(H,26,31)(H,27,29,32)",[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],"5-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]-n-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL1197051,0.56,CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2,"InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3",[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],4-[1-hydroxy-2-[1-(phenoxy)propan-2-ylamino]propyl]phenol,small
+CHEMBL1420171,1.74,Cc1ccc2c(c1)c(Sc3ccccc3)c(CC(=O)O)n2C,"InChI=1S/C18H17NO2S/c1-12-8-9-15-14(10-12)18(16(19(15)2)11-17(20)21)22-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][P][C],"2-(1,5-dimethyl-3-phenylsulfanylindol-2-yl)acetic acid",medium
+CHEMBL129660,0.6,O=C(N1CCNCC1)c2cc3ccccc3[nH]2,"InChI=1S/C13H15N3O/c17-13(16-7-5-14-6-8-16)12-9-10-3-1-2-4-11(10)15-12/h1-4,9,14-15H,5-8H2",[O][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1h-indol-2-yl-piperazin-1-ylmethanone,small
+CHEMBL1950720,2.47,CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CC[C@H]3CCN(CCc4ccccc4)C[C@@H]23,"InChI=1S/C27H42N4O2/c1-20(28-2)26(32)29-25(23-11-7-4-8-12-23)27(33)31-18-15-22-14-17-30(19-24(22)31)16-13-21-9-5-3-6-10-21/h3,5-6,9-10,20,22-25,28H,4,7-8,11-19H2,1-2H3,(H,29,32)/t20-,22+,24+,25-/m0/s1",[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][P][Ring1][=C],"(2s)-n-[(1s)-2-[(3ar,7as)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2h-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylaminopropanamide",large
+CHEMBL428848,1.05,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)N)C(=O)C(F)(F)F,"InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)",[C][C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][P][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL2088108,2.5,Cc1cc(Nc2ccnc(NCc3onc(c3)C4CC4)n2)n[nH]1,"InChI=1S/C15H17N7O/c1-9-6-14(21-20-9)18-13-4-5-16-15(19-13)17-8-11-7-12(22-23-11)10-2-3-10/h4-7,10H,2-3,8H2,1H3,(H3,16,17,18,19,20,21)",[C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][=N][C][Branch1][P][N][C][C][O][N][=C][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][=N][NH1][Ring2][Ring1][=Branch1],"n-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-n'-(5-methyl-1h-pyrazol-3-yl)pyrimidine-2,4-diamine",large
+CHEMBL1916537,0.66,COc1ccc2CCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,"InChI=1S/C25H31N5O4/c1-33-20-5-2-17-3-7-24(32)30(21(17)14-20)13-12-29-10-8-18(9-11-29)26-15-19-4-6-22-25(27-19)28-23(31)16-34-22/h2,4-6,14,18,26H,3,7-13,15-16H2,1H3,(H,27,28,31)",[C][O][C][=C][C][=C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],"6-[[[1-[2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-4h-pyrido[2,3-e][1,4]oxazin-3-one",small
+CHEMBL1200558,-0.46,CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC,"InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1",[C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=N][C@@H1][Branch1][Branch1][C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][C][N][N][C][Ring2][Branch1][Branch2][=O][C@@H1][Branch1][C][C][C][C],"(4r)-4-[[(2s)-2-[[(4r)-2-[(1s,2s)-1-amino-2-methylbutyl]4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2s,3s)-1-[[(3s,6r,9s,12r,15s,18r,21s)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-15-[(2s)-butan-2-yl]-6-(carboxymethyl)-9-(3h-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-12-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid",very small
+CHEMBL44793,1.52,OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\C(=O)Nc3ccccc3,"InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+",[O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][O][\C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"4,6-dichloro-3-[(e)-3-oxo-3-(phenylamino)prop-1-enyl]-1h-indole-2-carboxylic acid",medium
+CHEMBL324983,2.84,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3cccnc3)C(=O)C(F)(F)F,"InChI=1S/C26H26F3N5O4/c1-16(2)22(23(36)26(27,28)29)33-21(35)15-34-20(18-8-4-3-5-9-18)11-10-19(24(34)37)32-25(38)31-14-17-7-6-12-30-13-17/h3-13,16,22H,14-15H2,1-2H3,(H,33,35)(H2,31,32,38)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[2-oxo-6-phenyl-3-(pyridin-3-ylmethylcarbamoylamino)pyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",large
+CHEMBL1682956,3.45,CC[C@H](NC(=O)c1c([S+]([O-])CC)c(nc2ccccc12)c3ccccc3)c4ccccc4,"InChI=1S/C27H26N2O2S/c1-3-22(19-13-7-5-8-14-19)29-27(30)24-21-17-11-12-18-23(21)28-25(26(24)32(31)4-2)20-15-9-6-10-16-20/h5-18,22H,3-4H2,1-2H3,(H,29,30)/t22-,32?/m0/s1",[C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][S+1][Branch1][C][O-1][C][C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-ethylsulfinyl-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,very large
+CHEMBL1980161,1.7,Nc1n[nH]c2c(Cl)cccc12,"InChI=1S/C7H6ClN3/c8-5-3-1-2-4-6(5)10-11-7(4)9/h1-3H,(H3,9,10,11)",[N][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],7-chloro-1h-indazol-3-amine,medium
+CHEMBL1957038,3.8,Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2,"InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O],3-(4-hydroxyphenyl)-2h-chromen-7-ol,very large
+CHEMBL139725,0.83,OB(O)c1ccccc1C=O,"InChI=1S/C7H7BO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5,10-11H",[O][B][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O],(2-formylphenyl)boronic acid,small
+CHEMBL1566034,1.21,O=C(N1CC(=O)Nc2ccccc12)c3occc3,"InChI=1S/C13H10N2O3/c16-12-8-15(13(17)11-6-3-7-18-11)10-5-2-1-4-9(10)14-12/h1-7H,8H2,(H,14,16)",[O][=C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1],"4-(furan-2-carbonyl)-1,3-dihydroquinoxalin-2-one",medium
+CHEMBL211175,2.55,CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)c(F)c(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H37F3N2O5S2/c1-4-37(31(38)19-22-5-9-26(10-6-22)43(2,39)40)25-13-16-36(17-14-25)18-15-28(24-20-29(33)32(35)30(34)21-24)23-7-11-27(12-8-23)44(3,41)42/h5-12,20-21,25,28H,4,13-19H2,1-3H3/t28-/m1/s1",[C][C][N][Branch2][Branch1][=Branch1][C][C][C][N][Branch2][Ring2][#Branch2][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],"n-ethyl-2-(4-methylsulfonylphenyl)-n-[1-[(3r)-3-(4-methylsulfonylphenyl)-3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetamide",large
+CHEMBL75200,0.2,O=C1C=CN=C2C=CC=CN12,InChI=1S/C8H6N2O/c11-8-4-5-9-7-3-1-2-6-10(7)8/h1-6H,[O][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1],"pyrido[2,1-b]pyrimidin-4-one",small
+CHEMBL1609158,3.37,CCCC(=O)Nc1ccc(Cl)c(c1)c2oc3cccnc3n2,"InChI=1S/C16H14ClN3O2/c1-2-4-14(21)19-10-6-7-12(17)11(9-10)16-20-15-13(22-16)5-3-8-18-15/h3,5-9H,2,4H2,1H3,(H,19,21)",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][=Branch2],"n-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]butanamide",very large
+CHEMBL1917431,0.54,Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)S(=O)(=O)C,"InChI=1S/C18H16ClNO4S2/c1-11-18(25-13-5-3-12(19)4-6-13)15-9-14(26(2,23)24)7-8-16(15)20(11)10-17(21)22/h3-9H,10H2,1-2H3,(H,21,22)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C],2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-methylsulfonylindol-1-yl]acetic acid,small
+CHEMBL1917446,0.06,Cc1ccc2c(c1)c(c(C)n2CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,"InChI=1S/C18H16ClNO4S/c1-11-3-8-16-15(9-11)18(12(2)20(16)10-17(21)22)25(23,24)14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"2-[3-(4-chlorophenyl)sulfonyl-2,5-dimethylindol-1-yl]acetic acid",small
+CHEMBL314437,0.8,CCC1(CCCCN(C)C1)c2cccc(O)c2,"InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3",[C][C][C][Branch1][N][C][C][C][C][N][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],3-(3-ethyl-1-methylazepan-3-yl)phenol,small
+CHEMBL303165,2.5,COc1ccc(cc1)S(=O)(=O)NC2=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C2=O)c3ccccc3,"InChI=1S/C26H26F3N3O6S/c1-16(2)23(24(34)26(27,28)29)30-22(33)15-32-21(17-7-5-4-6-8-17)14-13-20(25(32)35)31-39(36,37)19-11-9-18(38-3)10-12-19/h4-14,16,23,31H,15H2,1-3H3,(H,30,33)",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-[3-[(4-methoxyphenyl)sulfonylamino]-2-oxo-6-phenylpyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",large
+CHEMBL2349312,4.3,CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc3NC(=O)Sc13,"InChI=1S/C19H24N4O2S2/c1-11(2)9-14(10-24)20-16-15-17(23-19(25)27-15)22-18(21-16)26-12(3)13-7-5-4-6-8-13/h4-8,11-12,14,24H,9-10H2,1-3H3,(H2,20,21,22,23,25)/t12-,14+/m0/s1",[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],"7-[[(2r)-1-hydroxy-4-methylpentan-2-yl]amino]-5-[(1s)-1-phenylethyl]sulfanyl-3h-[1,3]thiazolo[5,4-e]pyrimidin-2-one",very large
+CHEMBL220346,3.0,Nc1ncccc1NCc2cccc(c2)c3cccnc3,"InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)",[N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],"n'-[(3-pyridin-3-ylphenyl)methyl]pyridine-2,3-diamine",large
+CHEMBL2177758,-0.1,Nc1nnc(CCSCCc2nnc(N)s2)s1,"InChI=1S/C8H12N6S3/c9-7-13-11-5(16-7)1-3-15-4-2-6-12-14-8(10)17-6/h1-4H2,(H2,9,13)(H2,10,14)",[N][C][=N][N][=C][Branch1][S][C][C][S][C][C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][S][Ring1][S],"5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-amine",small
+CHEMBL477568,2.39,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)C)n2,"InChI=1S/C23H29N7O/c1-16(2)30-17(3)25-15-22(30)21-9-10-24-23(27-21)26-19-5-7-20(8-6-19)29-13-11-28(12-14-29)18(4)31/h5-10,15-16H,11-14H2,1-4H3,(H,24,26,27)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][Ring2][Ring1][=Branch1],1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone,large
+CHEMBL191413,0.51,CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C,"InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1",[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C],(2r)-2-[4-(2-methylpropyl)phenyl]-n-methylsulfonylpropanamide,small
+CHEMBL298384,2.6,COC(=O)CCCCCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,"InChI=1S/C23H23NO5/c1-29-21(26)11-5-3-2-4-10-20(25)24-15-12-13-18-19(14-15)16-8-6-7-9-17(16)22(27)23(18)28/h6-9,12-14H,2-5,10-11H2,1H3,(H,24,25)",[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],"methyl 8-[(9,10-dioxophenanthren-3-yl)amino]-8-oxooctanoate",large
+CHEMBL283334,3.6,Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(F)cc3,"InChI=1S/C15H9FO4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,17-18H",[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"3-(4-fluorophenyl)-5,7-dihydroxychromen-4-one",very large
+CHEMBL1689123,0.44,CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3,"InChI=1S/C21H25ClN2O5S/c1-2-18-14-23(10-11-24(18)30(27,28)19-6-4-3-5-7-19)13-16-12-17(22)8-9-20(16)29-15-21(25)26/h3-9,12,18H,2,10-11,13-15H2,1H3,(H,25,26)/t18-/m0/s1",[C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[4-chloro-2-[[(3s)-3-ethyl-4-phenylsulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid,small
+CHEMBL48966,3.3,C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3,"InChI=1S/C16H14N4/c1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16/h1-8H,9-10H2,(H,17,18)(H,19,20)",[C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],2-[2-(1h-benzimidazol-2-yl)ethyl]-1h-benzimidazole,large
+CHEMBL2349334,3.22,CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13,"InChI=1S/C16H18N4O2S2/c1-2-11(8-21)17-13-12-14(20-16(22)24-12)19-15(18-13)23-9-10-6-4-3-5-7-10/h3-7,11,21H,2,8-9H2,1H3,(H2,17,18,19,20,22)/t11-/m1/s1",[C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][C][=Ring1][=Branch1],"7-[[(2r)-1-hydroxybutan-2-yl]amino]-5-(phenylmethylsulfanyl)-3h-[1,3]thiazolo[5,4-e]pyrimidin-2-one",large
+CHEMBL101892,-0.87,NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3ncnc(N)c13,"InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1",[N][C][=Branch1][C][=O][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],"4-amino-7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[4,5-e]pyrimidine-5-carboxamide",very small
+CHEMBL133996,-0.01,CC(C)NCCCOc1ccc(NC(=O)C)cc1CC=C,"InChI=1S/C17H26N2O2/c1-5-7-15-12-16(19-14(4)20)8-9-17(15)21-11-6-10-18-13(2)3/h5,8-9,12-13,18H,1,6-7,10-11H2,2-4H3,(H,19,20)",[C][C][Branch1][C][C][N][C][C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2][C][C][=C],n-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]acetamide,small
+CHEMBL515001,3.01,CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCOCC4)ncc2F,"InChI=1S/C21H25FN6O/c1-14(2)28-15(3)23-13-19(28)20-18(22)12-24-21(26-20)25-16-4-6-17(7-5-16)27-8-10-29-11-9-27/h4-7,12-14H,8-11H2,1-3H3,(H,24,25,26)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][Ring1][F],5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)-n-(4-morpholin-4-ylphenyl)pyrimidin-2-amine,large
+CHEMBL2360367,3.27,CCOc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CC,"InChI=1S/C18H18N2O2/c1-3-17-19-16-8-6-5-7-15(16)18(21)20(17)13-9-11-14(12-10-13)22-4-2/h5-12H,3-4H2,1-2H3",[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C],3-(4-ethoxyphenyl)-2-ethylquinazolin-4-one,large
+CHEMBL25710,3.57,CCCc1c(O)c(ccc1OCCCSc2ccc(CC(=O)O)cc2Cl)C(=O)CC,"InChI=1S/C23H27ClO5S/c1-3-6-17-20(9-8-16(23(17)28)19(25)4-2)29-11-5-12-30-21-10-7-15(13-18(21)24)14-22(26)27/h7-10,13,28H,3-6,11-12,14H2,1-2H3,(H,26,27)",[C][C][C][C][=C][Branch1][C][O][C][=Branch2][Ring1][N][=C][C][=C][Ring1][#Branch1][O][C][C][C][S][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][C][C],2-[3-chloro-4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid,very large
+CHEMBL572629,3.9,CC1=NC(=C(NC1=O)c2ccc(CN3CCC(CC3)N4C(=O)Nc5ccccc45)cc2)c6ccccc6,"InChI=1S/C30H29N5O2/c1-20-29(36)33-28(27(31-20)22-7-3-2-4-8-22)23-13-11-21(12-14-23)19-34-17-15-24(16-18-34)35-26-10-6-5-9-25(26)32-30(35)37/h2-14,24H,15-19H2,1H3,(H,32,37)(H,33,36)",[C][C][=N][C][=Branch2][Ring2][S][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-[1-[[4-(5-methyl-6-oxo-3-phenyl-1h-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1h-benzimidazol-2-one,very large
+CHEMBL272980,2.28,Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2,"InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],n-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide,large
+CHEMBL1618762,1.65,C(Cc1ccccc1)NCc2ccccc2,"InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2",[C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2-phenyl-n-(phenylmethyl)ethanamine,medium
+CHEMBL40,0.05,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",[C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione",small
+CHEMBL457016,2.8,COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,"InChI=1S/C19H19N7O3S/c1-29-12-11-23-30(27,28)15-6-4-14(5-7-15)24-19-20-10-8-16(25-19)17-13-21-18-3-2-9-22-26(17)18/h2-10,13,23H,11-12H2,1H3,(H,20,24,25)",[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],"4-[(4-imidazo[2,3-f]pyridazin-3-ylpyrimidin-2-yl)amino]-n-(2-methoxyethyl)benzenesulfonamide",large
+CHEMBL1917438,2.61,Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4ccccc4,"InChI=1S/C23H18ClNO2S/c1-15-23(28-18-12-10-17(24)11-13-18)22-19(16-6-3-2-4-7-16)8-5-9-20(22)25(15)14-21(26)27/h2-13H,14H2,1H3,(H,26,27)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][S][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-phenylindol-1-yl]acetic acid,large
+CHEMBL11098,2.47,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,"InChI=1S/C26H24F4N4O5/c1-15(2)21(22(36)26(28,29)30)33-20(35)13-34-23(17-8-10-18(27)11-9-17)31-12-19(24(34)37)32-25(38)39-14-16-6-4-3-5-7-16/h3-12,15,21H,13-14H2,1-2H3,(H,32,38)(H,33,35)",[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][P][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"phenylmethyl n-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate",large
+CHEMBL1900501,3.09,Oc1ccc(C(=O)Cc2ccccc2)c(O)c1,"InChI=1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2",[O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][S],"1-(2,4-dihydroxyphenyl)-2-phenylethanone",large
+CHEMBL1425658,3.65,C(N1CCN(CC1)c2nc3ccccc3s2)c4nnnn4Cc5cccs5,"InChI=1S/C18H19N7S2/c1-2-6-16-15(5-1)19-18(27-16)24-9-7-23(8-10-24)13-17-20-21-22-25(17)12-14-4-3-11-26-14/h1-6,11H,7-10,12-13H2",[C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1],"2-[4-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole",very large
+CHEMBL1368601,3.3,OC(=O)c1ccc2cccc(O)c2n1,"InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][O],8-hydroxyquinoline-2-carboxylic acid,large
+CHEMBL1518,0.7,CCCC1=CC(=O)NC(=S)N1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",[C][C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Ring1][Branch2],6-propyl-2-sulfanylidene-1h-pyrimidin-4-one,small
+CHEMBL1417095,0.6,O=C1N2CCOC2=Nc3ccccc13,"InChI=1S/C10H8N2O2/c13-9-7-3-1-2-4-8(7)11-10-12(9)5-6-14-10/h1-4H,5-6H2",[O][=C][N][C][C][O][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],"2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one",small
+CHEMBL1437065,0.81,NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11)",[N][C][=Branch1][C][=O][C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1],"3,5-dinitrobenzamide
+5-carbamoyl-n,n'-dihydroxybenzene-1,3-diamine oxide
+3-(dihydroxyamino)-5-(dioxidoamino)benzamide",small
+CHEMBL49739,0.63,NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,"InChI=1S/C19H24N2O5/c20-19(23)14-26-18-8-6-17(7-9-18)24-11-10-21-12-15(22)13-25-16-4-2-1-3-5-16/h1-9,15,21-22H,10-14H2,(H2,20,23)",[N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2-[4-[2-[[2-hydroxy-3-(phenoxy)propyl]amino]ethoxy]phenoxy]acetamide,small
+CHEMBL696,0.23,CCC1(C)CC(=O)NC1=O,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)",[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],"3-ethyl-3-methylpyrrolidine-2,5-dione",small
+CHEMBL53841,0.98,CCCCCC\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13,"InChI=1S/C22H25ClN2/c1-2-3-4-8-14-24-21-13-15-25(17-18-9-6-5-7-10-18)22-16-19(23)11-12-20(21)22/h5-7,9-13,15-16H,2-4,8,14,17H2,1H3/b24-21+",[C][C][C][C][C][C][\N][=C][/C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][\-Ring2][Ring1][C][Ring1][#Branch1],7-chloro-n-hexyl-1-(phenylmethyl)quinolin-4-imine,medium
+CHEMBL1222330,-1.1,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],(2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid,very small
+CHEMBL1084327,1.18,OC(=O)CC(=O)N[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,"InChI=1S/C19H15Cl2N3O4S/c20-15-17-12(29-18(15)21)6-11(22-17)19(28)23-10-5-8-3-1-2-4-9(8)16(10)24-13(25)7-14(26)27/h1-4,6,10,16,22H,5,7H2,(H,23,28)(H,24,25)(H,26,27)/t10-,16-/m1/s1",[O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],"3-[[(1r,2r)-2-[(2,3-dichloro4h-thieno[2,3-d]pyrrole-5-carbonyl)amino]-2,3-dihydro-1h-inden-1-yl]amino]-3-oxopropanoic acid",medium
+CHEMBL329785,2.0,Nc1nc2ccccc2s1,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],"1,3-benzothiazol-2-amine",medium
+CHEMBL103355,3.1,Cc1ccc(F)c(Nc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)c1,"InChI=1S/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23)",[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][S][N][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=N][Ring1][P][=C][Ring2][Ring1][=Branch2],4-[[4-[(2-fluoro-5-methylphenyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide,large
+CHEMBL383322,1.69,CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,"InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)",[C][C][O][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O],"1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol",medium
+CHEMBL1480954,0.91,FC(F)(F)c1nnc2ccc(nn12)n3ccnc3,"InChI=1S/C9H5F3N6/c10-9(11,12)8-15-14-6-1-2-7(16-18(6)8)17-4-3-13-5-17/h1-5H",[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],"6-imidazol-1-yl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazine",medium
+CHEMBL606371,0.49,Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1,"InChI=1S/C27H31N3O4/c1-18-15-19(2)25(20(3)16-18)26(31)30-23(27(32)33)17-21-8-10-22(11-9-21)34-14-6-13-29-24-7-4-5-12-28-24/h4-5,7-12,15-16,23H,6,13-14,17H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][P],"(2s)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid",small
+CHEMBL482000,3.22,COc1cc2ncc(C(=O)N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC,"InChI=1S/C18H15ClFN3O3/c1-25-15-6-10-14(7-16(15)26-2)22-8-11(18(21)24)17(10)23-9-3-4-13(20)12(19)5-9/h3-8H,1-2H3,(H2,21,24)(H,22,23)",[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],"4-[(3-chloro-4-fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carboxamide",large
+CHEMBL348000,-0.7,OC(=O)c1cc(nc2ccccc12)c3ccccc3,"InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)",[O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-phenylquinoline-4-carboxylic acid,very small
+CHEMBL564737,-0.34,OC(=O)c1ccccc1c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,"InChI=1S/C22H24ClNO4/c23-19-10-9-15(16-7-3-4-8-17(16)21(26)27)13-18(19)20(25)24-14-22(28)11-5-1-2-6-12-22/h3-4,7-10,13,28H,1-2,5-6,11-12,14H2,(H,24,25)(H,26,27)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2],2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid,very small
+CHEMBL429405,0.39,NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O,"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)",[N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=Branch1][C][=O][O],2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid,small
+CHEMBL808,2.54,Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1,"InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2",[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1],"1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole",large
+CHEMBL356894,1.78,Nc1ncnc2[nH]ccc12,"InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10)",[N][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],"7h-pyrrolo[3,2-e]pyrimidin-4-amine",medium
+CHEMBL246746,2.44,Clc1ccc2[nH]ncc2c1,"InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)",[Cl][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],5-chloro-1h-indazole,large
+CHEMBL129199,1.7,CN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2,"InChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13/h2-5,10,15H,6-9H2,1H3",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1h-indol-2-yl-(4-methylpiperazin-1-yl)methanone,medium
+CHEMBL1373,1.12,NC(=O)C[S+]([O-])C(c1ccccc1)c2ccccc2,"InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)",[N][C][=Branch1][C][=O][C][S+1][Branch1][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[di(phenyl)methylsulfinyl]acetamide,medium
+CHEMBL169901,-1.01,NC(=N)N1CCc2ccccc2C1,"InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)",[N][C][=Branch1][C][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],"3,4-dihydro-1h-isoquinoline-2-carboximidamide",very small
+CHEMBL253969,2.5,NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F,"InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)",[N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][C][C][Ring1][Branch1][S][N][=C][Ring2][Ring1][C][O][C][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F],"3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide",large
+CHEMBL477772,3.3,CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3,"InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)",[C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Ring1][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=N][Ring2][Ring1][C],"5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide",large
+CHEMBL249697,0.88,Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1,"InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)",[C][C][=C][C][=C][N][=C][Branch1][Branch1][N][C][C][N][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C],"n-(1,8-dimethylimidazo[2,1-c]quinoxalin-4-yl)ethane-1,2-diamine",small
+CHEMBL1088751,2.8,CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C,"InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][C][=Branch2][Ring1][O][=C][C][=Branch1][=Branch2][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C],"3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxopyridin-1-yl]-n,4-dimethylbenzamide",large
+CHEMBL1892375,2.9,Oc1ccc(Cl)cc1C(=O)Nc2ccccc2,"InChI=1S/C13H10ClNO2/c14-9-6-7-12(16)11(8-9)13(17)15-10-4-2-1-3-5-10/h1-8,16H,(H,15,17)",[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],5-chloro-2-hydroxy-n-phenylbenzamide,large
+CHEMBL373974,1.18,CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@@H](O)[C@@H](O)C5,"InChI=1S/C26H28N4O5S/c1-14(2)11-30-25-22(23(33)28(3)26(30)35)21(24(34)29-12-18(31)19(32)13-29)20(36-25)10-15-8-9-27-17-7-5-4-6-16(15)17/h4-9,14,18-19,31-32H,10-13H2,1-3H3/t18-,19+",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][#Branch1],"5-[(3s,4r)-3,4-dihydroxypyrrolidine-1-carbonyl]-3-methyl-1-(2-methylpropyl)-6-(quinolin-4-ylmethyl)thieno[3,2-e]pyrimidine-2,4-dione",medium
+CHEMBL51085,3.31,O=C1N([Se]c2ccccc12)c3ccccc3,InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H,[O][=C][N][Branch1][N][Se][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-phenyl-1,2-benzoselenazol-3-one",very large
+CHEMBL1916539,1.31,COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,"InChI=1S/C25H30N4O4/c1-31-21-4-2-18-3-5-25(30)29(22(18)15-21)11-10-28-8-6-19(7-9-28)26-16-20-14-23-24(17-27-20)33-13-12-32-23/h2-5,14-15,17,19,26H,6-13,16H2,1H3",[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],"1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-d]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxyquinolin-2-one",medium
+CHEMBL381434,1.6,CC(C)COc1cc(OC(C)C)cc(c1)C(=O)Nc2ccc(cn2)C(=O)O,"InChI=1S/C20H24N2O5/c1-12(2)11-26-16-7-15(8-17(9-16)27-13(3)4)19(23)22-18-6-5-14(10-21-18)20(24)25/h5-10,12-13H,11H2,1-4H3,(H,24,25)(H,21,22,23)",[C][C][Branch1][C][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O],6-[[3-(2-methylpropoxy)-5-propan-2-yloxybenzoyl]amino]pyridine-3-carboxylic acid,medium
+CHEMBL1600099,3.31,Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4ccccc4,"InChI=1S/C22H17ClN2O2/c23-17-11-12-19-18(13-17)21(15-7-3-1-4-8-15)25(14-20(26)24-19)22(27)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,24,26)",[Cl][C][=C][C][=C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"4-(benzoyl)-7-chloro-5-phenyl-3,5-dihydro-1h-1,4-benzodiazepin-2-one",very large
+CHEMBL486232,3.4,CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)\C=C\S(=O)(=O)c3ccccc3,"InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m0/s1",[C][C][Branch1][C][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][\S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-[(2s)-4-methyl-1-oxo-1-[[(e,3s)-5-phenyl-1-phenylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]morpholine-4-carboxamide",very large
+CHEMBL1170,3.3,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1",[C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],"[(8r,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate",large
+CHEMBL1233,2.01,CCCC(C)(COC(=O)N)COC(=O)NC(C)C,"InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)",[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][N][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C],[2-(carbamoyloxymethyl)-2-methylpentyl] n-propan-2-ylcarbamate,medium
+CHEMBL2332935,2.76,CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(Cl)ccc4O3,"InChI=1S/C23H27ClN2O5/c1-15(27)25-20-4-3-18(28)11-22(20)30-14-19(29)13-26-8-6-23(7-9-26)12-16-10-17(24)2-5-21(16)31-23/h2-5,10-11,19,28-29H,6-9,12-14H2,1H3,(H,25,27)/t19-/m0/s1",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][N],"n-[2-[(2s)-3-(5-chlorospiro[3h-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide",large
+CHEMBL165372,2.2,[O-][N+](=O)c1ccc2[nH]ncc2c1,"InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)",[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],5-nitro-1h-indazole,large
+CHEMBL11009,3.3,Cc1cc(C)cc(c1)c2[nH]c3ccccc3c2CCNCCCCc4ccncc4,"InChI=1S/C27H31N3/c1-20-17-21(2)19-23(18-20)27-25(24-8-3-4-9-26(24)30-27)12-16-28-13-6-5-7-22-10-14-29-15-11-22/h3-4,8-11,14-15,17-19,28,30H,5-7,12-13,16H2,1-2H3",[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],"n-[2-[2-(3,5-dimethylphenyl)-1h-indol-3-yl]ethyl]-4-pyridin-4-ylbutan-1-amine",large
+CHEMBL13902,1.56,COC(CN1C(=O)NC2=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C2=O)c3ccccc3)C1=O)OC,"InChI=1S/C25H27F3N4O7/c1-13(2)19(21(34)25(26,27)28)29-17(33)11-31-16(14-8-6-5-7-9-14)10-15-20(23(31)36)30-24(37)32(22(15)35)12-18(38-3)39-4/h5-10,13,18-19H,11-12H2,1-4H3,(H,29,33)(H,30,37)",[C][O][C][Branch2][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][P][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S][=O][O][C],"2-[3-(2,2-dimethoxyethyl)-2,4,8-trioxo-6-phenyl-1h-pyrido[3,4-d]pyrimidin-7-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL1075,3.1,CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1,"InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)",[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],ethyl n-[10-(3-morpholin-4-ylpropanoyl)phenothiazin-2-yl]carbamate,large
+CHEMBL457,0.72,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",[C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring1][P],"5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid",small
+CHEMBL1438072,0.84,O=S(=O)(Nc1cccnc1)c2ccccc2,"InChI=1S/C11H10N2O2S/c14-16(15,11-6-2-1-3-7-11)13-10-5-4-8-12-9-10/h1-9,13H",[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-pyridin-3-ylbenzenesulfonamide,small
+CHEMBL433936,2.64,COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC,"InChI=1S/C19H18ClFN2O4/c1-25-5-6-27-19-10-15-11(7-18(19)26-2)14(3-4-22-15)23-16-9-17(24)12(20)8-13(16)21/h3-4,7-10,24H,5-6H2,1-2H3,(H,22,23)",[C][O][C][C][O][C][=C][C][=N][C][=C][C][Branch1][P][N][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C],2-chloro-4-fluoro-5-[[6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]amino]phenol,large
+CHEMBL103667,4.49,Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C,"InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N][=C][Branch2][Ring2][#Branch1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea,very large
+CHEMBL2347762,2.71,O=C1C2=Nc3ccccc3CN2c4ccccc14,"InChI=1S/C15H10N2O/c18-14-11-6-2-4-8-13(11)17-9-10-5-1-3-7-12(10)16-15(14)17/h1-8H,9H2",[O][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],"12h-indolo[2,1-b]quinazolin-6-one",large
+CHEMBL325870,2.37,CCNC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2,"InChI=1S/C21H24F3N3O3/c1-4-25-15-10-11-16(14-8-6-5-7-9-14)27(20(15)30)12-17(28)26-18(13(2)3)19(29)21(22,23)24/h5-11,13,18,25H,4,12H2,1-3H3,(H,26,28)",[C][C][N][C][=C][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-(3-ethylamino-2-oxo-6-phenylpyridin-1-yl)-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",large
+CHEMBL2171050,0.75,Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(F)c(F)c4,"InChI=1S/C24H29F2N3O4S/c1-17-2-5-21(6-3-17)34(31,32)27-24(30)29-12-8-18(9-13-29)28-14-10-19(11-15-28)33-20-4-7-22(25)23(26)16-20/h2-7,16,18-19H,8-15H2,1H3,(H,27,30)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],"4-[4-(3,4-difluorophenoxy)piperidin-1-yl]-n-(4-methylphenyl)sulfonylpiperidine-1-carboxamide",small
+CHEMBL1306071,3.63,COc1ccc(Cl)cc1NC(=O)Nc2cnccn2,"InChI=1S/C12H11ClN4O2/c1-19-10-3-2-8(13)6-9(10)16-12(18)17-11-7-14-4-5-15-11/h2-7H,1H3,(H2,15,16,17,18)",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1],1-(5-chloro-2-methoxyphenyl)-3-pyrazin-2-ylurea,very large
+CHEMBL560493,-0.85,NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)\C(=N\O)\N)cc1,"InChI=1S/C23H21N7O2/c24-13-14-2-6-18(7-3-14)28-22(31)17-10-15-4-5-16(21(25)30-32)11-19(15)20(12-17)29-23-26-8-1-9-27-23/h1-12,32H,13,24H2,(H2,25,30)(H,28,31)(H,26,27,29)",[N][C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][P][\C][=Branch1][Ring1][=N][\O][\N][C][=C][Ring2][Ring1][=C],n-[4-(aminomethyl)phenyl]-6-(n'-hydroxycarbamimidoyl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide,very small
+CHEMBL317410,3.6,OC1CCN(CC1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3cc4cc(Cl)ccc4[nH]3,"InChI=1S/C23H24ClN3O3/c24-17-6-7-19-16(13-17)14-20(25-19)22(29)26-21(12-15-4-2-1-3-5-15)23(30)27-10-8-18(28)9-11-27/h1-7,13-14,18,21,25,28H,8-12H2,(H,26,29)/t21-/m0/s1",[O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],5-chloro-n-[(2s)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1h-indole-2-carboxamide,very large
+CHEMBL1951907,1.63,CCN(C1CCN(CCC(C2CCN(CC2)S(=O)(=O)CC)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H47N3O5S2/c1-4-35(32(36)25-26-11-13-30(14-12-26)41(3,37)38)29-17-20-33(21-18-29)22-19-31(27-9-7-6-8-10-27)28-15-23-34(24-16-28)42(39,40)5-2/h6-14,28-29,31H,4-5,15-25H2,1-3H3",[C][C][N][Branch2][Ring2][=C][C][C][C][N][Branch2][Ring2][C][C][C][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-ethyl-n-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide,medium
+CHEMBL1868126,3.96,COc1cccc2sc(NC(=O)c3ccccc3)nc12,"InChI=1S/C15H12N2O2S/c1-19-11-8-5-9-12-13(11)16-15(20-12)17-14(18)10-6-3-2-4-7-10/h2-9H,1H3,(H,16,17,18)",[C][O][C][=C][C][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=Ring1][=C],"n-(4-methoxy-1,3-benzothiazol-2-yl)benzamide",very large
+CHEMBL1916534,1.24,COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,"InChI=1S/C24H30N4O5/c1-30-19-2-3-21-20(13-19)28(24(29)16-33-21)9-8-27-6-4-17(5-7-27)25-14-18-12-22-23(15-26-18)32-11-10-31-22/h2-3,12-13,15,17,25H,4-11,14,16H2,1H3",[C][O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],"4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-d]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxy-1,4-benzoxazin-3-one",medium
+CHEMBL1557849,3.8,COc1ccc(\C=C/2\CCc3ccccc3C2=O)cc1CN4CCOCC4,"InChI=1S/C23H25NO3/c1-26-22-9-6-17(15-20(22)16-24-10-12-27-13-11-24)14-19-8-7-18-4-2-3-5-21(18)23(19)25/h2-6,9,14-15H,7-8,10-13,16H2,1H3/b19-14-",[C][O][C][=C][C][=C][Branch1][P][\C][=C][\C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][/-Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][C][N][C][C][O][C][C][Ring1][=Branch1],"(2z)-2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one",very large
+CHEMBL17157,3.99,CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,"InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1-(4-tert-butylphenyl)-4-[4-[hydroxy-di(phenyl)methyl]piperidin-1-yl]butan-1-ol,very large
+CHEMBL1287892,2.17,NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)c(F)c4,"InChI=1S/C19H18F2N4OS/c20-14-4-3-10(6-15(14)21)16-7-12-17(27-16)13(18(22)26)9-24-19(12)25-11-2-1-5-23-8-11/h3-4,6-7,9,11,23H,1-2,5,8H2,(H2,22,26)(H,24,25)/t11-/m0/s1",[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#Branch1][S][C][Ring1][S][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],"2-(3,4-difluorophenyl)-4-[[(3s)-piperidin-3-yl]amino]thieno[2,3-d]pyridine-7-carboxamide",large
+CHEMBL1807821,1.09,O[C@@H](CNCCCOCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H28N2O5S/c25-18-8-7-17(21-20(18)24-22(27)30-21)19(26)15-23-10-4-11-28-13-14-29-12-9-16-5-2-1-3-6-16/h1-3,5-8,19,23,25-26H,4,9-15H2,(H,24,27)/t19-/m0/s1",[O][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"4-hydroxy-7-[(1r)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethoxy]propylamino]ethyl]-3h-1,3-benzothiazol-2-one",medium
+CHEMBL568011,3.83,COc1cc(cc(OC)c1OC)C(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4[nH]3,"InChI=1S/C23H20ClN3O4/c1-29-19-10-13(11-20(30-2)21(19)31-3)23(28)25-14-8-9-16(24)15(12-14)22-26-17-6-4-5-7-18(17)27-22/h4-12H,1-3H3,(H,25,28)(H,26,27)",[C][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],"n-[3-(1h-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-trimethoxybenzamide",very large
+CHEMBL480370,3.98,CCNC1=Nc2ccccc2C(=NC1c3cccs3)c4ccccc4,"InChI=1S/C21H19N3S/c1-2-22-21-20(18-13-8-14-25-18)24-19(15-9-4-3-5-10-15)16-11-6-7-12-17(16)23-21/h3-14,20H,2H2,1H3,(H,22,23)",[C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-ethyl-5-phenyl-3-thiophen-2-yl-3h-1,4-benzodiazepin-2-amine",very large
+CHEMBL474102,3.2,Cc1nc(nc(N2CCCC2)c1Cl)c3ccccn3,"InChI=1S/C14H15ClN4/c1-10-12(15)14(19-8-4-5-9-19)18-13(17-10)11-6-2-3-7-16-11/h2-3,6-7H,4-5,8-9H2,1H3",[C][C][=N][C][=Branch1][S][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1],5-chloro-4-methyl-2-pyridin-2-yl-6-pyrrolidin-1-ylpyrimidine,large
+CHEMBL1689125,0.7,C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc3ccccc3,"InChI=1S/C23H27ClN2O4/c1-16-12-25(14-19-11-20(24)8-9-21(19)30-15-23(28)29)13-17(2)26(16)22(27)10-18-6-4-3-5-7-18/h3-9,11,16-17H,10,12-15H2,1-2H3,(H,28,29)/t16-,17+",[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-[4-chloro-2-[[(3r,5s)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic acid",small
+CHEMBL832,-0.51,[O-][S+](CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)c4ccccc4,"InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",[O-1][S+1][Branch2][Ring2][C][C][C][C][C][=Branch1][C][=O][N][Branch1][S][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1,2-di(phenyl)-4-(2-phenylsulfinylethyl)pyrazolidine-3,5-dione",very small
+CHEMBL19224,2.81,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C],"1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline",large
+CHEMBL186174,2.74,Clc1ccc(CN(Cc2ccc(Cl)cc2)c3nn[nH]n3)cc1,"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)",[Cl][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],"n,n-bis[(4-chlorophenyl)methyl]-2h-tetrazol-5-amine",large
+CHEMBL1917427,2.23,Cc1c(F)ccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,"InChI=1S/C18H15ClFNO2S/c1-10-14(20)7-8-15-17(10)18(11(2)21(15)9-16(22)23)24-13-5-3-12(19)4-6-13/h3-8H,9H2,1-2H3,(H,22,23)",[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],"2-[3-(4-chlorophenyl)sulfanyl-5-fluoro-2,4-dimethylindol-1-yl]acetic acid",large
+CHEMBL287961,0.47,Nc1n[nH]c(N)c1Cc2ccc3OCOc3c2,"InChI=1S/C11H12N4O2/c12-10-7(11(13)15-14-10)3-6-1-2-8-9(4-6)17-5-16-8/h1-2,4H,3,5H2,(H5,12,13,14,15)",[N][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],"4-(1,3-benzodioxol-5-ylmethyl)-1h-pyrazole-3,5-diamine",small
+CHEMBL2336327,1.31,COc1ccc(cc1CNCCO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,"InChI=1S/C27H36N6O4/c1-18-16-33(17-19(2)37-18)27-30-25-22(26(31-27)32-9-12-36-13-10-32)5-6-23(29-25)20-4-7-24(35-3)21(14-20)15-28-8-11-34/h4-7,14,18-19,28,34H,8-13,15-17H2,1-3H3/t18-,19+",[C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][N][C][C][O][C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=N][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],"2-[[5-[2-[(2r,6s)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[5,6-e]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol",medium
+CHEMBL336399,0.78,OC(=O)c1cc2ccccc2n1Cc3ccccc3,"InChI=1S/C16H13NO2/c18-16(19)15-10-13-8-4-5-9-14(13)17(15)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1-(phenylmethyl)indole-2-carboxylic acid,small
+CHEMBL51880,2.39,Nc1ccc2C(=O)C(=O)c3ccccc3c2c1,"InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(16)14(11)17/h1-7H,15H2",[N][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],"3-aminophenanthrene-9,10-dione",large
+CHEMBL2036753,4.26,Clc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(Cc4ccccc4)C3)CC2)cc1Cl,"InChI=1S/C24H30Cl2N4O/c25-22-9-8-21(15-23(22)26)27-24(31)30-13-11-28(12-14-30)17-20-7-4-10-29(18-20)16-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,20H,4,7,10-14,16-18H2,(H,27,31)/t20-/m0/s1",[Cl][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][Cl],"n-(3,4-dichlorophenyl)-4-[[(3r)-1-(phenylmethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide",very large
+CHEMBL1362574,2.8,CC(=O)Nc1nc(ns1)c2ccccc2,"InChI=1S/C10H9N3OS/c1-7(14)11-10-12-9(13-15-10)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,13,14)",[C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][Branch1][=N][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide",large
+CHEMBL130,1.15,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-],"InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1",[O][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],"2,2-dichloro-n-[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide",medium
+CHEMBL1807829,2.2,O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H27Cl2N3O3S2/c23-16-4-1-3-14(19(16)24)7-9-25-8-2-11-31-12-10-26-13-18(29)15-5-6-17(28)20-21(15)32-22(30)27-20/h1,3-6,18,25-26,28-29H,2,7-13H2,(H,27,30)/t18-/m0/s1",[O][C@@H1][Branch2][Ring1][Branch2][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"7-[(1r)-2-[2-[3-[2-(2,3-dichlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3h-1,3-benzothiazol-2-one",large
+CHEMBL1201236,-0.7,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,"InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1",[C][C@@][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][Ring1][N][N][C][=Branch1][C][=O][O],"(2s)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid",very small
+CHEMBL1917457,-1.41,CC(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O,"InChI=1S/C19H17ClN2O4/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],2-[4-acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid,very small
+CHEMBL85,2.05,CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1,"InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3",[C][C][=C][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=N],"3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[2,1-b]pyrimidin-4-one",medium
+CHEMBL1343931,1.8,Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(n1)N3CCOCC3,"InChI=1S/C16H18ClN3O3S/c1-12-18-14(10-16(19-12)20-6-8-23-9-7-20)11-24(21,22)15-4-2-13(17)3-5-15/h2-5,10H,6-9,11H2,1H3",[C][C][=N][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1],4-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-6-morpholin-4-ylpyrimidine,medium
+CHEMBL31,-0.82,COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O,"InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)",[C][O][C][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=Branch1][S][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2][C][=Branch1][C][=O][O],1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid,very small
+CHEMBL533,1.2,CCCCCCCN(CC)CCCC(O)c1ccc(NS(=O)(=O)C)cc1,"InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3",[C][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][O],n-[4-[4-(ethyl-heptylamino)-1-hydroxybutyl]phenyl]methanesulfonamide,medium
+CHEMBL1463345,3.2,C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]45CCC(=O)O5,"InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1",[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][C@@H1][C@@H1][Ring1][O][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1],"(8r,9s,10r,13s,14s,17r)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione",large
+CHEMBL1917441,1.85,Cc1ccc2c(c1)c(Sc3cccc(Cl)c3)c(C)n2CC(=O)O,"InChI=1S/C18H16ClNO2S/c1-11-6-7-16-15(8-11)18(12(2)20(16)10-17(21)22)23-14-5-3-4-13(19)9-14/h3-9H,10H2,1-2H3,(H,21,22)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],"2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid",medium
+CHEMBL10188,3.91,CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)c3ccccc3)c4ccccc4,"InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1",[C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-hydroxy-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,very large
+CHEMBL1778624,0.9,OC(=O)COc1ccc(cc1c2ccc(Cl)cc2)C(F)(F)F,"InChI=1S/C15H10ClF3O3/c16-11-4-1-9(2-5-11)12-7-10(15(17,18)19)3-6-13(12)22-8-14(20)21/h1-7H,8H2,(H,20,21)",[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],2-[2-(4-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid,medium
+CHEMBL2137932,2.92,CC(O)(C(=O)c1ccccc1)c2ccccc2,"InChI=1S/C15H14O2/c1-15(17,13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,17H,1H3",[C][C][Branch1][C][O][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-hydroxy-1,2-di(phenyl)propan-1-one",large
+CHEMBL638,1.7,C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F,"InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1",[C][C@@H1][Branch1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C@][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],"(2r,3s)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol",medium
+CHEMBL87,1.12,COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)",[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C][Branch2][Ring1][#Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring1][N][N][C][=Branch1][C][=O][C],"n-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5h-benzo[d]heptalen-7-yl)acetamide",medium
+CHEMBL473417,2.84,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)c3ccccn3)c(Cl)c1,"InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1],2-chloro-n-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide,large
+CHEMBL115523,2.8,O=C(Nc1ccccc1)c2ccccc2,"InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-phenylbenzamide,large
+CHEMBL25539,-1.42,CCC(CO)NCCNC(CC)CO,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3",[C][C][C][Branch1][Ring1][C][O][N][C][C][N][C][Branch1][Ring1][C][C][C][O],2-[2-(1-hydroxybutan-2-ylamino)ethylamino]butan-1-ol,very small
+CHEMBL498,-0.33,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,"InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)",[C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1-(4-chlorophenyl)sulfonyl-3-propylurea,very small
+CHEMBL2036773,2.68,CCN1CCO[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,"InChI=1S/C18H26Cl2N4O2/c1-2-22-9-10-26-15(12-22)13-23-5-7-24(8-6-23)18(25)21-14-3-4-16(19)17(20)11-14/h3-4,11,15H,2,5-10,12-13H2,1H3,(H,21,25)/t15-/m1/s1",[C][C][N][C][C][O][C@@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],"n-(3,4-dichlorophenyl)-4-[[(2s)-4-ethylmorpholin-2-yl]methyl]piperazine-1-carboxamide",large
+CHEMBL82301,2.7,COC[C@H](N1CCN(C[C@@H]1C)C2(C)CCN(CC2)C(=O)c3c(C)ncnc3C)c4ccc(cc4)C(F)(F)F,"InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1",[C][O][C][C@H1][Branch2][Ring2][=Branch2][N][C][C][N][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"(4,6-dimethylpyrimidin-5-yl)-[4-[(3s)-4-[(1r)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone",large
+CHEMBL149444,2.56,COc1ccc(cc1OC)S(=O)(=O)Nc2ccc(\C=C\C(=O)Nc3ccccc3N)cc2,"InChI=1S/C23H23N3O5S/c1-30-21-13-12-18(15-22(21)31-2)32(28,29)26-17-10-7-16(8-11-17)9-14-23(27)25-20-6-4-3-5-19(20)24/h3-15,26H,24H2,1-2H3,(H,25,27)/b14-9+",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][\C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C],"(e)-n-(2-aminophenyl)-3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enamide",large
+CHEMBL2158815,2.23,OC(=O)C(N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)c4ccccc4,"InChI=1S/C24H28Cl2N2O3/c25-21-7-6-20(16-22(21)26)31-19-10-14-27(15-11-19)18-8-12-28(13-9-18)23(24(29)30)17-4-2-1-3-5-17/h1-7,16,18-19,23H,8-15H2,(H,29,30)",[O][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-phenylacetic acid",large
+CHEMBL1200600,2.65,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14,"InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1",[C][C@H1][C][C@H1][C@@H1][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][C][C@@][Ring1][=Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@][Ring1][#C][Branch1][C][F][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch2][Ring1][Branch2],"(6s,8s,9r,10s,11s,13s,14s,17r)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",large
+CHEMBL187845,3.58,Clc1ccccc1CNC(=O)c2ccccc2Oc3ccccc3,"InChI=1S/C20H16ClNO2/c21-18-12-6-4-8-15(18)14-22-20(23)17-11-5-7-13-19(17)24-16-9-2-1-3-10-16/h1-13H,14H2,(H,22,23)",[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],n-[(2-chlorophenyl)methyl]-2-(phenoxy)benzamide,very large
+CHEMBL2105728,1.99,CC1(COc2ccc3c(c2)ncn3c4ccc5cccc(N6CCC(N)CC6)c5n4)COC1,"InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3",[C][C][Branch2][Ring2][=N][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][Ring1][=N][=N][Ring1][P][C][O][C][Ring2][Ring1][S],1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine,medium
+CHEMBL54,2.67,OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",[O][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one,large
+CHEMBL424620,0.68,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3cccc(c3)C(=O)O)C(=O)C(F)(F)F,"InChI=1S/C28H26F3N3O6/c1-16(2)24(25(37)28(29,30)31)33-23(36)15-34-21(18-8-4-3-5-9-18)12-11-20(26(34)38)32-22(35)14-17-7-6-10-19(13-17)27(39)40/h3-13,16,24H,14-15H2,1-2H3,(H,32,35)(H,33,36)(H,39,40)",[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"3-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]amino]ethyl]benzoic acid",small
+CHEMBL277522,0.58,OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2,"InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)",[O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4-oxo-4-(4-phenylphenyl)butanoic acid,small
+CHEMBL170984,1.83,COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCC5CCN(C)CC5,"InChI=1S/C23H25ClN4O4/c1-28-7-5-14(6-8-28)11-30-20-10-17-15(9-19(20)29-2)23(26-12-25-17)27-21-16(24)3-4-18-22(21)32-13-31-18/h3-4,9-10,12,14H,5-8,11,13H2,1-2H3,(H,25,26,27)",[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],"n-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine",medium
+CHEMBL1055,0.97,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,"InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],2-chloro-5-(1-hydroxy-3-oxo-2h-isoindol-1-yl)benzenesulfonamide,medium
+CHEMBL1322390,3.57,COc1ccc2nc(NC(=O)CCc3ccc(OC)c(OC)c3)sc2c1,"InChI=1S/C19H20N2O4S/c1-23-13-6-7-14-17(11-13)26-19(20-14)21-18(22)9-5-12-4-8-15(24-2)16(10-12)25-3/h4,6-8,10-11H,5,9H2,1-3H3,(H,20,21,22)",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],"3-(3,4-dimethoxyphenyl)-n-(6-methoxy-1,3-benzothiazol-2-yl)propanamide",very large
+CHEMBL462385,2.26,CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F,"InChI=1S/C22H27F2N7O/c1-13(2)31-14(3)26-12-19(31)20-18(24)11-27-22(29-20)28-15-6-7-16(17(23)10-15)21(32)25-8-9-30(4)5/h6-7,10-13H,8-9H2,1-5H3,(H,25,32)(H,27,28,29)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#C][=N][C][=C][Ring2][Ring1][=Branch1][F],n-(2-dimethylaminoethyl)-2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide,large
+CHEMBL128088,2.22,CN1CCN(CC1)C(=O)c2cc3cc(C)ccc3[nH]2,"InChI=1S/C15H19N3O/c1-11-3-4-13-12(9-11)10-14(16-13)15(19)18-7-5-17(2)6-8-18/h3-4,9-10,16H,5-8H2,1-2H3",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],(5-methyl-1h-indol-2-yl)-(4-methylpiperazin-1-yl)methanone,large
+CHEMBL2030964,0.78,CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1,"InChI=1S/C23H23Cl2N3O3S/c1-26-20-10-3-6-14(27-20)5-2-7-15-11-12-16(32-15)13-19(23(30)31)28-22(29)21-17(24)8-4-9-18(21)25/h3-4,6,8-12,19H,2,5,7,13H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1",[C][N][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][C][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][S][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=C],"(2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-(6-methylaminopyridin-2-yl)propyl]thiophen-2-yl]propanoic acid",small
+CHEMBL934,1.45,CC(C)(C(=O)c1cccnc1)c2cccnc2,"InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3",[C][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],"2-methyl-1,2-di(pyridin-3-yl)propan-1-one",medium
+CHEMBL517140,1.45,CNC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C4CCC4)nc1,"InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][C][C][N][Branch1][=Branch2][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch1],"6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)oxy]-n-methylpyridine-3-carboxamide",medium
+CHEMBL580,2.38,OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O,"InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)",[O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][Ring1][=O],"7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one",large
+CHEMBL1631467,2.79,CCCNC(=O)c1nnc2c(cccc2c1N)c3cncc(c3)C(=O)N4CCC4,"InChI=1S/C21H22N6O2/c1-2-7-24-20(28)19-17(22)16-6-3-5-15(18(16)25-26-19)13-10-14(12-23-11-13)21(29)27-8-4-9-27/h3,5-6,10-12H,2,4,7-9H2,1H3,(H2,22,25)(H,24,28)",[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2],4-amino-8-[5-(azetidine-1-carbonyl)pyridin-3-yl]-n-propylcinnoline-3-carboxamide,large
+CHEMBL515515,1.4,CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,"InChI=1S/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27)",[C][N][Branch1][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],"n-(3-dimethylaminopropyl)-4-[(4-imidazo[2,3-f]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide",medium
+CHEMBL95,0.38,Nc1c2CCCCc2nc3ccccc13,"InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)",[N][C][=C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],"1,2,3,4-tetrahydroacridin-9-amine",small
+CHEMBL1465276,3.7,O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCc5ccccc5C4,"InChI=1S/C21H23N5OS/c27-19(26-14-7-16-5-1-2-6-18(16)15-26)17-8-12-25(13-9-17)21-23-22-20(28-21)24-10-3-4-11-24/h1-6,10-11,17H,7-9,12-15H2",[O][=C][Branch2][Ring1][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],"3,4-dihydro-1h-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone",very large
+CHEMBL96076,3.1,COc1ccc(CN2CCc3c(C2)[nH]c4ccccc34)cc1OC,"InChI=1S/C20H22N2O2/c1-23-19-8-7-14(11-20(19)24-2)12-22-10-9-16-15-5-3-4-6-17(15)21-18(16)13-22/h3-8,11,21H,9-10,12-13H2,1-2H3",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C],"2-[(3,4-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole",large
+CHEMBL503732,2.63,CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cccs4,"InChI=1S/C17H14N4S2/c1-18-17-15(13-7-4-10-23-13)20-14(12-6-3-9-22-12)11-5-2-8-19-16(11)21-17/h2-10,15H,1H3,(H,18,19,21)",[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][N][=N][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],"n-methyl-3,5-di(thiophen-2-yl)-3h-pyrido[3,2-f][1,4]diazepin-2-amine",large
+CHEMBL1431112,3.0,Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4occc4,"InChI=1S/C20H15ClN2O3/c21-14-8-9-16-15(11-14)19(13-5-2-1-3-6-13)23(12-18(24)22-16)20(25)17-7-4-10-26-17/h1-11,19H,12H2,(H,22,24)",[Cl][C][=C][C][=C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],"7-chloro-4-(furan-2-carbonyl)-5-phenyl-3,5-dihydro-1h-1,4-benzodiazepin-2-one",large
+CHEMBL487274,2.35,CC1=CC2=NNC(=O)N2c3ccccc13,"InChI=1S/C11H9N3O/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)",[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],"5-methyl-2h-[1,2,4]triazolo[4,5-a]quinolin-1-one",large
+CHEMBL1330968,1.87,CC1=C(OCc2ccccc2)C(=O)C=CO1,"InChI=1S/C13H12O3/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3",[C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][Ring1][#C],2-methyl-3-(phenylmethoxy)pyran-4-one,medium
+CHEMBL1372682,3.83,O=C(CC12CC3CC(CC(C3)C1)C2)Nc4cccc5ncccc45,"InChI=1S/C21H24N2O/c24-20(23-19-5-1-4-18-17(19)3-2-6-22-18)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-6,14-16H,7-13H2,(H,23,24)",[O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2-(1-adamantyl)-n-quinolin-5-ylacetamide,very large
+CHEMBL50627,1.88,O=C1C(=O)c2cccnc2c3ccccc13,InChI=1S/C13H7NO2/c15-12-9-5-2-1-4-8(9)11-10(13(12)16)6-3-7-14-11/h1-7H,[O][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],"benzo[h]quinoline-5,6-dione",medium
+CHEMBL980,0.24,COc1ccccc1OCC(O)CO,"InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O],"3-(2-methoxyphenoxy)propane-1,2-diol",small
+CHEMBL622,0.49,CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12,"InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)",[C][C][C][=C][C][=C][C][C][C][C][O][C][Branch1][Ring1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][N][NH1][C][Ring2][Ring1][Ring1][=Ring1][#C],"2-(1,8-diethyl-4,9-dihydro-3h-pyrano[3,4-b]indol-1-yl)acetic acid",small
+CHEMBL273575,2.08,CN1CC(c2ccccc2)c3cccc(N)c3C1,"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3",[C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][P],"2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine",medium
+CHEMBL99737,1.6,Nc1cccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1,"InChI=1S/C21H20N4O3/c22-18-4-1-5-19(11-18)25-20(26)17-8-6-15(7-9-17)13-24-21(27)28-14-16-3-2-10-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)",[N][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][O],pyridin-3-ylmethyl n-[[4-[(3-aminophenyl)carbamoyl]phenyl]methyl]carbamate,medium
+CHEMBL894,2.12,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3",[C][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one,large
+CHEMBL1442864,2.9,CC1=CC(=O)Oc2c3CCCNc3c(C)cc12,"InChI=1S/C14H15NO2/c1-8-7-12(16)17-14-10-4-3-5-15-13(10)9(2)6-11(8)14/h6-7,15H,3-5H2,1-2H3",[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][C][C][N][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][S][Ring1][O],"4,6-dimethyl-7,8,9,10-tetrahydropyrano[6,5-f]quinolin-2-one",large
+CHEMBL1288164,2.01,NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4,"InChI=1S/C19H19FN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-2-1-7-22-9-13/h3-6,8,10,13,22H,1-2,7,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1",[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#Branch1][S][C][Ring1][S][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"2-(4-fluorophenyl)-4-[[(3s)-piperidin-3-yl]amino]thieno[2,3-d]pyridine-7-carboxamide",medium
+CHEMBL1917423,2.0,Cc1c(Sc2ccc(Cl)cc2)c3cccc(Cl)c3n1CC(=O)O,"InChI=1S/C17H13Cl2NO2S/c1-10-17(23-12-7-5-11(18)6-8-12)13-3-2-4-14(19)16(13)20(10)9-15(21)22/h2-8H,9H2,1H3,(H,21,22)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],2-[7-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,medium
+CHEMBL1490,2.68,OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3,"InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2",[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol,large
+CHEMBL1289113,2.63,Fc1ccc(N2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,"InChI=1S/C18H19ClFN3O2/c19-16-11-15(20)1-2-17(16)22-7-9-23(10-8-22)18(24)13-25-12-14-3-5-21-6-4-14/h1-6,11H,7-10,12-13H2",[F][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-2-(pyridin-4-ylmethoxy)ethanone,large
+CHEMBL66089,3.2,Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5,"InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)",[N][C][=N][C][=N][C][=N][C][=Branch2][Ring1][Branch1][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][Ring1][=N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],"5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[3,2-e]pyrimidin-4-amine",large
+CHEMBL365123,1.19,CC1=CN(Cc2ccccc2)C(=O)NC1=O,"InChI=1S/C12H12N2O2/c1-9-7-14(12(16)13-11(9)15)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,15,16)",[C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][=C][=O],"5-methyl-1-(phenylmethyl)pyrimidine-2,4-dione",medium
+CHEMBL388335,0.6,Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cocc4)C3=O,"InChI=1S/C16H10ClN3O4/c17-9-1-2-10-11(5-9)18-13-12(14(10)21)16(23)20(19-15(13)22)6-8-3-4-24-7-8/h1-5,7H,6H2,(H,18,21)(H,19,22)",[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][=Branch2][C][C][=C][O][C][=C][Ring1][Branch1][C][Ring1][S][=O],"7-chloro-2-(furan-3-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione",small
+CHEMBL1599290,1.56,Nc1nc2ccccc2n1C(=O)c3ccccc3,"InChI=1S/C14H11N3O/c15-14-16-11-8-4-5-9-12(11)17(14)13(18)10-6-2-1-3-7-10/h1-9H,(H2,15,16)",[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],(2-aminobenzimidazol-1-yl)-phenylmethanone,medium
+CHEMBL157101,3.7,CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3",[C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][C][O][C][C][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][Branch1][Ring2][O][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][O],"1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",very large
+CHEMBL379082,2.37,CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cccc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H39ClN2O5S2/c1-4-35(32(36)22-24-8-12-29(13-9-24)41(2,37)38)28-16-19-34(20-17-28)21-18-31(26-6-5-7-27(33)23-26)25-10-14-30(15-11-25)42(3,39)40/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1",[C][C][N][Branch2][Ring2][S][C][C][C][N][Branch2][Ring2][Ring2][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-[1-[(3r)-3-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-n-ethyl-2-(4-methylsulfonylphenyl)acetamide,large
+CHEMBL1766081,3.8,CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3cccnc3C)c2C,"InChI=1S/C20H26N4O4/c1-13(2)26-20(25)24-10-7-16(8-11-24)27-18-14(3)19(23-12-22-18)28-17-6-5-9-21-15(17)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C][C],propan-2-yl 4-[5-methyl-6-(2-methylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate,very large
+CHEMBL655,3.4,Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12,"InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3",[C][C][=N][C][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],"8-chloro-6-(2-fluorophenyl)-1-methyl-4h-imidazo[1,5-a][1,4]benzodiazepine",very large
+CHEMBL592956,3.17,CN1C(=O)c2c(onc2c3ccncc3)C=C1c4ccccc4,"InChI=1S/C18H13N3O2/c1-21-14(12-5-3-2-4-6-12)11-15-16(18(21)22)17(20-23-15)13-7-9-19-10-8-13/h2-11H,1H3",[C][N][C][=Branch1][C][=O][C][=C][Branch1][=C][O][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],"5-methyl-6-phenyl-3-pyridin-4-yl-[1,2]oxazolo[4,5-c]pyridin-4-one",large
+CHEMBL1604278,1.25,Cc1cc(N)n(n1)c2ccccc2,"InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3",[C][C][C][=C][Branch1][C][N][N][Branch1][Ring2][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],5-methyl-2-phenylpyrazol-3-amine,medium
+CHEMBL1083943,1.26,OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(F)ccc4[nH]3,"InChI=1S/C20H17FN2O3/c21-13-5-6-16-12(7-13)9-18(22-16)20(26)23-17-8-11-3-1-2-4-14(11)15(17)10-19(24)25/h1-7,9,15,17,22H,8,10H2,(H,23,26)(H,24,25)/t15-,17-/m1/s1",[O][C][=Branch1][C][=O][C][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],"2-[(1r,2r)-2-[(5-fluoro1h-indole-2-carbonyl)amino]-2,3-dihydro-1h-inden-1-yl]acetic acid",medium
+CHEMBL435,-0.09,NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl,"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][N][Cl],"6-chloro-1,1-dioxo-3,4-dihydro-2h-benzo[e][1,2,4]thiadiazine-7-sulfonamide",small
+CHEMBL1623850,1.6,CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1,"InChI=1S/C15H21BrN2O3/c1-12(19)18-8-6-17(7-9-18)10-14(20)11-21-15-4-2-13(16)3-5-15/h2-5,14,20H,6-11H2,1H3",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],1-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]ethanone,medium
+CHEMBL1625198,1.54,Clc1ccc(cc1Cl)C2=CSC3=NCCN23,"InChI=1S/C11H8Cl2N2S/c12-8-2-1-7(5-9(8)13)10-6-16-11-14-3-4-15(10)11/h1-2,5-6H,3-4H2",[Cl][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][S][C][=N][C][C][N][Ring1][Branch2][Ring1][Branch1],"3-(3,4-dichlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole",medium
+CHEMBL217620,4.2,CC(C)N(C(C)C)C(=O)C(C(CNC(=O)NCc1ccccc1F)c2ccccc2)c3cccnc3,"InChI=1S/C29H35FN4O2/c1-20(2)34(21(3)4)28(35)27(24-14-10-16-31-17-24)25(22-11-6-5-7-12-22)19-33-29(36)32-18-23-13-8-9-15-26(23)30/h5-17,20-21,25,27H,18-19H2,1-4H3,(H2,32,33,36)",[C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],"4-[(2-fluorophenyl)methylcarbamoylamino]-3-phenyl-n,n-di(propan-2-yl)-2-pyridin-3-ylbutanamide",very large
+CHEMBL236859,2.55,Cc1sc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C22H33N3OS/c1-15-20(9-19(27-15)13-25-4-2-23-3-5-25)21(26)24-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,16-18,23H,2-8,10-14H2,1H3,(H,24,26)",[C][C][S][C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide,large
+CHEMBL29609,3.63,Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1,"InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3",[C][C][C][=C][Branch2][Ring2][Ring2][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][=Branch1][C][=C][Ring1][#Branch1][C][C][=N][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][O][N][=Ring2][Ring1][#Branch2],"3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole",very large
+CHEMBL11403,2.12,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,"InChI=1S/C26H25F3N4O5/c1-16(2)21(22(35)26(27,28)29)32-20(34)14-33-23(18-11-7-4-8-12-18)30-13-19(24(33)36)31-25(37)38-15-17-9-5-3-6-10-17/h3-13,16,21H,14-15H2,1-2H3,(H,31,37)(H,32,34)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"phenylmethyl n-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate",large
+CHEMBL1698351,0.3,CN1C(C(=O)Nc2ncc(C)s2)C(=O)c3ccccc3S1(=O)=O,"InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,11H,1-2H3,(H,15,16,19)",[C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],"2-methyl-n-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-3h-benzo[e]thiazine-3-carboxamide",small
+CHEMBL826,-0.83,CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3,"InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)",[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch1][N][=C][Ring1][#C][Ring1][#Branch1][N][C][C][N][C][C][Ring1][=Branch1],"1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid",very small
+CHEMBL224195,2.1,COc1cc(N2CCCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,"InChI=1S/C27H33N5O4/c1-30-8-3-9-32(11-10-30)24-17-21(35-2)16-22-25(33)18-23(29-26(22)24)27(34)28-19-4-6-20(7-5-19)31-12-14-36-15-13-31/h4-7,16-18H,3,8-15H2,1-2H3,(H,28,34)(H,29,33)",[C][O][C][=C][C][Branch1][=N][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=C][N][C][=Branch1][=N][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],"6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-n-(4-morpholin-4-ylphenyl)-4-oxo-1h-quinoline-2-carboxamide",large
+CHEMBL127907,2.6,COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,"InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)",[C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],"3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol",large
+CHEMBL1778645,-0.65,CCS(=O)(=O)c1ccc(c(C)c1)c2cc(Cl)ccc2OCC(=O)O,"InChI=1S/C17H17ClO5S/c1-3-24(21,22)13-5-6-14(11(2)8-13)15-9-12(18)4-7-16(15)23-10-17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O],2-[4-chloro-2-(4-ethylsulfonyl-2-methylphenyl)phenoxy]acetic acid,very small
+CHEMBL2036567,3.05,Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(cc3)N4CCOCC4,"InChI=1S/C19H18FN5O3/c20-15-3-1-2-4-16(15)22-19-24-23-18(28-19)17(26)21-13-5-7-14(8-6-13)25-9-11-27-12-10-25/h1-8H,9-12H2,(H,21,26)(H,22,24)",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],"5-[(2-fluorophenyl)amino]-n-(4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL2094354,1.72,Nc1ccc2c(c1)C(=O)C(=O)c3cc(N)ccc23,"InChI=1S/C14H10N2O2/c15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7/h1-6H,15-16H2",[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][=C][Ring1][#Branch1],"2,7-diaminophenanthrene-9,10-dione",medium
+CHEMBL304354,2.26,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)c3ccccc3)C(=O)C(F)(F)F,"InChI=1S/C25H24F3N3O5S/c1-16(2)22(23(33)25(26,27)28)29-21(32)15-31-20(17-9-5-3-6-10-17)14-13-19(24(31)34)30-37(35,36)18-11-7-4-8-12-18/h3-14,16,22,30H,15H2,1-2H3,(H,29,32)",[C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[2-oxo-6-phenyl-3-(phenylsulfonylamino)pyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",large
+CHEMBL1017,2.21,CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",[C][C][C][C][=N][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][S][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid,large
+CHEMBL522505,2.26,COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20+/m0/s1",[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][C][C@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],"(r)-[(4r,5r,7s)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol",large
+CHEMBL397688,3.56,OCC(CO)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C20H20ClN3O4S/c21-17-7-13-6-14(23-19(13)29-17)18(27)22-15-5-12-3-1-2-4-16(12)24(20(15)28)8-11(9-25)10-26/h1-4,6-7,11,15,23,25-26H,5,8-10H2,(H,22,27)",[O][C][C][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",very large
+CHEMBL61835,0.84,CS(=O)(=O)c1ccc(c[n+]1[O-])C(=O)Nc2ccc(F)cc2,"InChI=1S/C13H11FN2O4S/c1-21(19,20)12-7-2-9(8-16(12)18)13(17)15-11-5-3-10(14)4-6-11/h2-8H,1H3,(H,15,17)",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=N+1][Ring1][=Branch1][O-1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],n-(4-fluorophenyl)-6-methylsulfonyl-1-oxidopyridin-1-ium-3-carboxamide,small
+CHEMBL2348176,2.71,Nc1nccc(n1)n2ccc3ccccc23,"InChI=1S/C12H10N4/c13-12-14-7-5-11(15-12)16-8-6-9-3-1-2-4-10(9)16/h1-8H,(H2,13,14,15)",[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],4-indol-1-ylpyrimidin-2-amine,large
+CHEMBL1951902,0.9,CCN(C1CCN(CCC(N2CCC(CC2)C(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H45N3O4S/c1-4-35(32(37)24-26-10-12-30(13-11-26)40(3,38)39)29-16-19-33(20-17-29)21-18-31(28-8-6-5-7-9-28)34-22-14-27(15-23-34)25(2)36/h5-13,27,29,31H,4,14-24H2,1-3H3",[C][C][N][Branch2][Ring2][=Branch2][C][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][S][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-[1-[3-(4-acetylpiperidin-1-yl)-3-phenylpropyl]piperidin-4-yl]-n-ethyl-2-(4-methylsulfonylphenyl)acetamide,medium
+CHEMBL2172782,0.78,CC(C)Cc1ccc(cc1)C(C)C(=O)NS(=O)(=O)C,"InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)",[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C],2-[4-(2-methylpropyl)phenyl]-n-methylsulfonylpropanamide,small
+CHEMBL115125,1.75,Cc1cc(NC(=O)c2ccccc2)n[nH]1,"InChI=1S/C11H11N3O/c1-8-7-10(14-13-8)12-11(15)9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14,15)",[C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][=C],n-(5-methyl-1h-pyrazol-3-yl)benzamide,medium
+CHEMBL1327979,2.01,Nc1nc2nc(cc(n2n1)C(F)(F)F)c3cccs3,"InChI=1S/C10H6F3N5S/c11-10(12,13)7-4-5(6-2-1-3-19-6)15-9-16-8(14)17-18(7)9/h1-4H,(H2,14,17)",[N][C][N][=C][N][=C][Branch2][Ring1][Ring1][C][=C][Branch1][#Branch1][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][S][Ring1][Branch1],"5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine",medium
+CHEMBL480,2.7,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2,"InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)",[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],"2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1h-benzimidazole",large
+CHEMBL2030560,2.29,Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3,"InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)",[N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],(2-amino-3h-benzimidazol-5-yl)-phenylmethanone,large
+CHEMBL888,-1.5,NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F,"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1",[N][C][=N][C][=Branch1][C][=O][N][Branch1][Branch1][C][=C][Ring1][#Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F],"4-amino-1-[(2r,4r,5r)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one",very small
+CHEMBL165790,4.07,CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3,"InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3",[C][C][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3-phenyl-7-propan-2-yloxychromen-4-one,very large
+CHEMBL1090090,1.6,NC(=O)N(c1ccc(C(=O)N)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F,"InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)",[N][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],"6-[carbamoyl-(2,6-difluorophenyl)amino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide",medium
+CHEMBL550,-0.37,CC[C@H]1[C@@H](Cc2cncn2C)COC1=O,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",[C][C][C@H1][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][N][=O],"(3s,4r)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one",very small
+CHEMBL2012861,2.3,NC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4,"InChI=1S/C14H11N5O/c15-10-7-13-17-18-14(20)19(13)12-6-8(3-4-9(10)12)11-2-1-5-16-11/h1-7,16H,15H2,(H,18,20)",[N][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][NH1][Ring1][Branch1],"5-amino-8-(1h-pyrrol-2-yl)-2h-[1,2,4]triazolo[4,5-a]quinolin-1-one",large
+CHEMBL275043,2.41,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F,"InChI=1S/C26H25F3N4O5/c1-16(2)22(23(35)26(27,28)29)32-21(34)14-33-20(18-6-4-3-5-7-18)9-8-19(24(33)36)31-25(37)38-15-17-10-12-30-13-11-17/h3-13,16,22H,14-15H2,1-2H3,(H,31,37)(H,32,34)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"pyridin-4-ylmethyl n-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]carbamate",large
+CHEMBL1230122,2.76,CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F,"InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)",[C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Branch2][=C][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Ring1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],"6-(2,4-difluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[6,5-d]pyrimidin-7-one",large
+CHEMBL510349,3.22,O=C1Oc2ccccc2C=C1c3ccccc3,InChI=1S/C15H10O2/c16-15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)17-15/h1-10H,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],3-phenylchromen-2-one,large
+CHEMBL338579,4.43,COc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,"InChI=1S/C19H25NO2/c1-22-17-5-3-2-4-16(17)18(21)20-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H,20,21)",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-methoxybenzamide,very large
+CHEMBL443809,2.7,CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,"InChI=1S/C18H19N3O4S/c1-26(23,24)21-16-5-3-2-4-14(16)15-12-13(6-7-17(15)21)19-18(22)20-8-10-25-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,22)",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#C],n-(9-methylsulfonylcarbazol-3-yl)morpholine-4-carboxamide,large
+CHEMBL51314,2.83,CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23,"InChI=1S/C19H17NO3/c1-19(2,3)18(23)20-11-8-9-13-12-6-4-5-7-14(12)16(21)17(22)15(13)10-11/h4-10H,1-3H3,(H,20,23)",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],"n-(9,10-dioxophenanthren-2-yl)-2,2-dimethylpropanamide",large
+CHEMBL135400,1.1,CN1CCN(CC1)C(=O)OC2N(C(=O)c3nccnc23)c4ccc(Cl)cn4,"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],"[6-(5-chloropyridin-2-yl)-5-oxo-7h-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate",medium
+CHEMBL1511829,3.1,Nc1ncnc2oc(c3cocc3)c(c4occc4)c12,"InChI=1S/C14H9N3O3/c15-13-11-10(9-2-1-4-19-9)12(8-3-5-18-6-8)20-14(11)17-7-16-13/h1-7H,(H2,15,16,17)",[N][C][=N][C][=N][C][O][C][Branch1][Branch2][C][=C][O][C][=C][Ring1][Branch1][=C][Branch1][Branch2][C][O][C][=C][C][=Ring1][Branch1][C][Ring2][Ring1][Ring1][=Ring1][#C],"5-furan-2-yl-6-furan-3-ylfuro[3,2-e]pyrimidin-4-amine",large
+CHEMBL404687,1.65,OC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1,"InChI=1S/C17H13BrN4O2/c18-14-10-19-17(21-13-8-6-11(7-9-13)16(23)24)22-15(14)20-12-4-2-1-3-5-12/h1-10H,(H,23,24)(H2,19,20,21,22)",[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],4-[[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino]benzoic acid,medium
+CHEMBL274056,1.91,Oc1ccc(O)c2C(=O)C=CC(=O)c12,"InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H",[O][C][=C][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][Branch2],"5,8-dihydroxynaphthalene-1,4-dione",medium
+CHEMBL1507581,0.24,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,"InChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],n-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide,small
+CHEMBL13486,1.88,Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3,"InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H",[O][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],"3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one",medium
+CHEMBL572878,3.47,CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2,"InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch2],n-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide,very large
+CHEMBL113725,0.35,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F,"InChI=1S/C28H26F3N3O6/c1-16(2)24(25(37)28(29,30)31)33-23(36)15-34-21(18-6-4-3-5-7-18)13-12-20(26(34)38)32-22(35)14-17-8-10-19(11-9-17)27(39)40/h3-13,16,24H,14-15H2,1-2H3,(H,32,35)(H,33,36)(H,39,40)",[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]amino]ethyl]benzoic acid",small
+CHEMBL646,2.34,Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",[C][C][=N][N][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],"8-chloro-6-(2-chlorophenyl)-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine",large
+CHEMBL465955,1.03,C[C@@H]1CN(CC2(CC2)C(=O)N)CCN1S(=O)(=O)c3ccc(cc3)C(C)(O)C(F)(F)F,"InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17?/m1/s1",[C][C@@H1][C][N][Branch1][=C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],"1-[[(3r)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxamide",medium
+CHEMBL86795,1.9,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],1h-indazole,medium
+CHEMBL319118,2.9,COc1ccc(OC(F)(F)F)cc1CN[C@H]2CCCN[C@H]2c3ccccc3,"InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1",[C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][N][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"(2s,3s)-n-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine",large
+CHEMBL1650273,3.31,Nc1nc(cs1)c2ccc(Cl)cc2,"InChI=1S/C9H7ClN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)",[N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"4-(4-chlorophenyl)-1,3-thiazol-2-amine",very large
+CHEMBL35,-0.9,NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl,"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][N][C][C][O][C][=C][C][=Ring1][Branch1][C][=C][Ring1][S][Cl],4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid,very small
+CHEMBL278172,1.83,CCOC(=O)c1ccc(N)cc1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],ethyl 4-aminobenzoate,medium
+CHEMBL1688537,2.62,CCc1c(C)nc2sc(C(=O)N)c(N)c2c1C,"InChI=1S/C12H15N3OS/c1-4-7-5(2)8-9(13)10(11(14)16)17-12(8)15-6(7)3/h4,13H2,1-3H3,(H2,14,16)",[C][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][C][Ring1][=Branch2][=C][Ring1][=C][C],"3-amino-5-ethyl-4,6-dimethylthieno[4,5-e]pyridine-2-carboxamide",large
+CHEMBL29838,3.63,OC(=O)c1ccc(OCC(=O)COc2ccc(SCCCCCc3ccccc3)cc2)cc1,"InChI=1S/C27H28O5S/c28-23(19-31-24-12-10-22(11-13-24)27(29)30)20-32-25-14-16-26(17-15-25)33-18-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,10-17H,2,5-6,9,18-20H2,(H,29,30)",[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][O][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][S][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=C],4-[2-oxo-3-[4-(5-phenylpentylsulfanyl)phenoxy]propoxy]benzoic acid,very large
+CHEMBL234950,3.49,OCCCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C19H18ClN3O3S/c20-16-10-12-9-13(22-18(12)27-16)17(25)21-14-8-11-4-1-2-5-15(11)23(19(14)26)6-3-7-24/h1-2,4-5,9-10,14,22,24H,3,6-8H2,(H,21,25)",[O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-(3-hydroxypropyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",very large
+CHEMBL107313,1.69,CCCc1cc(cc(OC)c1OC)C2=N[C@H](CO2)C(=O)NO,"InChI=1S/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/t11-/m1/s1",[C][C][C][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=N][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][O],"(4r)-2-(3,4-dimethoxy-5-propylphenyl)-n-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide",medium
+CHEMBL1784357,0.85,ON(C=O)C1(CS(=O)(=O)N2CCN(CC2)c3ccc(F)cc3)CCOCC1,"InChI=1S/C17H24FN3O5S/c18-15-1-3-16(4-2-15)19-7-9-20(10-8-19)27(24,25)13-17(21(23)14-22)5-11-26-12-6-17/h1-4,14,23H,5-13H2",[O][N][Branch1][Ring1][C][=O][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring2][Ring1][#Branch1],n-[4-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]oxan-4-yl]-n-hydroxyformamide,small
+CHEMBL521248,3.16,COc1cc2ncc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1OC,"InChI=1S/C19H18FN3O3/c1-10-4-5-13(20)15(6-10)23-18-11-7-16(25-2)17(26-3)8-14(11)22-9-12(18)19(21)24/h4-9H,1-3H3,(H2,21,24)(H,22,23)",[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],"4-[(2-fluoro-5-methylphenyl)amino]-6,7-dimethoxyquinoline-3-carboxamide",large
+CHEMBL1612749,3.25,Cc1cc(NC(=O)c2ccc(Cl)cc2)n(n1)c3ccccc3,"InChI=1S/C17H14ClN3O/c1-12-11-16(21(20-12)15-5-3-2-4-6-15)19-17(22)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,22)",[C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][Ring2][N][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],4-chloro-n-(5-methyl-2-phenylpyrazol-3-yl)benzamide,large
+CHEMBL1350196,-0.7,CC1=C(CCC(=O)O)C(=O)Oc2cc(O)ccc12,"InChI=1S/C13H12O5/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)",[C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoic acid,very small
+CHEMBL317281,1.48,CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(F)cc3F)ncn2)cc1,"InChI=1S/C21H23F2N5O2/c1-28(2)11-16(29)12-30-17-6-4-15(5-7-17)26-20-10-21(25-13-24-20)27-19-8-3-14(22)9-18(19)23/h3-10,13,16,29H,11-12H2,1-2H3,(H2,24,25,26,27)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],"1-[4-[[6-[(2,4-difluorophenyl)amino]pyrimidin-4-yl]amino]phenoxy]-3-dimethylaminopropan-2-ol",medium
+CHEMBL450208,2.89,COc1cc2ncc(C(=O)N)c(Nc3ccccc3Cl)c2cc1OC,"InChI=1S/C18H16ClN3O3/c1-24-15-7-10-14(8-16(15)25-2)21-9-11(18(20)23)17(10)22-13-6-4-3-5-12(13)19/h3-9H,1-2H3,(H2,20,23)(H,21,22)",[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],"4-[(2-chlorophenyl)amino]-6,7-dimethoxyquinoline-3-carboxamide",large
+CHEMBL1454839,1.0,C1CNCC(C1)c2nc3ccccc3s2,"InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2",[C][C][N][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],"2-piperidin-3-yl-1,3-benzothiazole",medium
+CHEMBL2042558,3.7,[O-][N+](=O)c1cccc2ccc(nc12)C(Cl)(Cl)Cl,"InChI=1S/C10H5Cl3N2O2/c11-10(12,13)8-5-4-6-2-1-3-7(15(16)17)9(6)14-8/h1-5H",[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch1][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],8-nitro-2-(trichloromethyl)quinoline,very large
+CHEMBL232830,3.07,CN(C)C(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C20H19ClN4O3S/c1-24(2)17(26)10-25-15-6-4-3-5-11(15)7-14(20(25)28)22-18(27)13-8-12-9-16(21)29-19(12)23-13/h3-6,8-9,14,23H,7,10H2,1-2H3,(H,22,27)",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-(2-dimethylamino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",large
+CHEMBL278222,2.16,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccncc3)C(=O)C(F)(F)F,"InChI=1S/C26H26F3N5O4/c1-16(2)22(23(36)26(27,28)29)33-21(35)15-34-20(18-6-4-3-5-7-18)9-8-19(24(34)37)32-25(38)31-14-17-10-12-30-13-11-17/h3-13,16,22H,14-15H2,1-2H3,(H,33,35)(H2,31,32,38)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[2-oxo-6-phenyl-3-(pyridin-4-ylmethylcarbamoylamino)pyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",large
+CHEMBL394799,3.31,C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2)nc3nc(N)sc13,"InChI=1S/C15H16ClN5OS2/c1-8(6-22)18-12-11-13(19-14(17)24-11)21-15(20-12)23-7-9-3-2-4-10(16)5-9/h2-5,8,22H,6-7H2,1H3,(H3,17,18,19,20,21)/t8-/m1/s1",[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],"(2r)-2-[[2-amino-5-[(3-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[5,4-e]pyrimidin-7-yl]amino]propan-1-ol",very large
+CHEMBL587723,3.97,CCN1CCN(Cc2ccc(cc2)c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)CC1,"InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1",[C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][C][Ring2][Ring1][#C],"6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-n-[(1r)-1-phenylethyl]-7h-pyrrolo[3,2-e]pyrimidin-4-amine",very large
+CHEMBL1897032,1.0,OC(CN1CCOCC1)c2ccccc2,"InChI=1S/C12H17NO2/c14-12(11-4-2-1-3-5-11)10-13-6-8-15-9-7-13/h1-5,12,14H,6-10H2",[O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-morpholin-4-yl-1-phenylethanol,medium
+CHEMBL726,3.8,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2",[O][C][C][N][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][O],2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol,very large
+CHEMBL119489,1.95,CN(C)c1cccc2c(cccc12)S(=O)(=O)N,"InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)",[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],5-dimethylaminonaphthalene-1-sulfonamide,medium
+CHEMBL1923434,0.14,Cc1[nH]c(C(=O)NC2CCN(CC2)c3nc(cs3)C(=O)O)c(Cl)c1Cl,"InChI=1S/C15H16Cl2N4O3S/c1-7-10(16)11(17)12(18-7)13(22)19-8-2-4-21(5-3-8)15-20-9(6-25-15)14(23)24/h6,8,18H,2-5H2,1H3,(H,19,22)(H,23,24)",[C][C][NH1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=Ring2][Ring1][#Branch1][Cl],"2-[4-[(3,4-dichloro-5-methyl1h-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid",small
+CHEMBL323443,1.01,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C(F)(F)F)C(=O)C(F)(F)F,"InChI=1S/C20H19F6N3O5S/c1-11(2)16(17(31)19(21,22)23)27-15(30)10-29-14(12-6-4-3-5-7-12)9-8-13(18(29)32)28-35(33,34)20(24,25)26/h3-9,11,16,28H,10H2,1-2H3,(H,27,30)",[C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[2-oxo-6-phenyl-3-(trifluoromethylsulfonylamino)pyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL1164374,2.9,Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3,"InChI=1S/C19H17F2NO2/c20-16-5-1-13(2-6-16)18(23)14-9-11-22(12-10-14)19(24)15-3-7-17(21)8-4-15/h1-8,14H,9-12H2",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],[1-(4-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone,large
+CHEMBL571,-0.12,CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)",[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[3-(benzoyl)phenyl]propanoic acid,small
+CHEMBL1373037,3.5,Nc1nccc(\C=C\c2ccc(Cl)cc2)n1,"InChI=1S/C12H10ClN3/c13-10-4-1-9(2-5-10)3-6-11-7-8-15-12(14)16-11/h1-8H,(H2,14,15,16)/b6-3+",[N][C][=N][C][=C][C][Branch1][=C][\C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][#C],4-[(e)-2-(4-chlorophenyl)ethenyl]pyrimidin-2-amine,very large
+CHEMBL304784,2.6,CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O,"InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1",[C][C][C][C][C@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=O],(2s)-2-[[(2s)-2-acetamido-4-methylpentanoyl]amino]-4-methyl-n-[(2s)-1-oxohexan-2-yl]pentanamide,large
+CHEMBL63323,1.0,OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F,"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)",[O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid,medium
+CHEMBL1542,0.19,Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+](=O)[O-],"InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)",[C][N][C][=N][C][=Branch2][Ring1][C][=C][Ring1][Branch1][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N+1][=Branch1][C][=O][O-1],6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7h-purine,small
+CHEMBL1940832,0.02,O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c3ccc(O)c(NC=O)c3,"InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1",[O][C@@H1][Branch2][Ring1][=N][C][N][C][C][C][=C][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2],n-[2-hydroxy-5-[(1r)-1-hydroxy-2-[2-[4-[[(2r)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]phenyl]formamide,small
+CHEMBL1194759,1.1,CCCC1CCCCC(=N1)N,"InChI=1S/C9H18N2/c1-2-5-8-6-3-4-7-9(10)11-8/h8H,2-7H2,1H3,(H2,10,11)",[C][C][C][C][C][C][C][C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N],"7-propyl-4,5,6,7-tetrahydro-3h-azepin-2-amine",medium
+CHEMBL600780,0.44,NNC1=Nc2ccccc2NC1=O,"InChI=1S/C8H8N4O/c9-12-7-8(13)11-6-4-2-1-3-5(6)10-7/h1-4H,9H2,(H,10,12)(H,11,13)",[N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O],3-hydrazinyl-1h-quinoxalin-2-one,small
+CHEMBL564885,0.6,Clc1c(NCC2CCNCC2)nccc1C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C23H33ClN4O/c24-20-19(3-6-26-21(20)27-13-15-1-4-25-5-2-15)22(29)28-14-23-10-16-7-17(11-23)9-18(8-16)12-23/h3,6,15-18,25H,1-2,4-5,7-14H2,(H,26,27)(H,28,29)",[Cl][C][=C][Branch1][O][N][C][C][C][C][N][C][C][Ring1][=Branch1][N][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-3-chloro-2-(piperidin-4-ylmethylamino)pyridine-4-carboxamide,small
+CHEMBL1428,3.8,COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C,"InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3",[C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][P][=C][Branch2][Ring1][Ring1][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C],"o5-(2-methoxyethyl) o3-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",very large
+CHEMBL1387125,1.13,CCN1C(=O)C2=C(OC(=CC2=O)O)c3ccccc13,"InChI=1S/C14H11NO4/c1-2-15-9-6-4-3-5-8(9)13-12(14(15)18)10(16)7-11(17)19-13/h3-7,17H,2H2,1H3",[C][C][N][C][=Branch1][C][=O][C][=C][Branch1][O][O][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],"6-ethyl-2-hydroxypyrano[3,2-c]quinoline-4,5-dione",medium
+CHEMBL213494,-0.34,Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)S(=O)(=O)C,"InChI=1S/C22H20N2O4S/c1-13-7-8-18-17(11-13)21(14(2)24(18)12-20(25)26)15-9-10-23-22-16(15)5-4-6-19(22)29(3,27)28/h4-11H,12H2,1-3H3,(H,25,26)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],"2-[2,5-dimethyl-3-(8-methylsulfonylquinolin-4-yl)indol-1-yl]acetic acid",very small
+CHEMBL290119,3.12,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cccc3ccccc23,"InChI=1S/C22H21NO4/c1-2-27-22(26)20(14-15-10-12-17(24)13-11-15)23-21(25)19-9-5-7-16-6-3-4-8-18(16)19/h3-13,20,24H,2,14H2,1H3,(H,23,25)/t20-/m0/s1",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],ethyl (2s)-3-(4-hydroxyphenyl)-2-(naphthalene-1-carbonylamino)propanoate,large
+CHEMBL1088913,0.83,NCCCCN(Cc1nc2ccccc2[nH]1)C3CCCc4cccnc34,"InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)",[N][C][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],"n-(1h-benzimidazol-2-ylmethyl)-n-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine",small
+CHEMBL122695,1.49,CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4cnccn4)c(F)c2,"InChI=1S/C20H23FN6O3/c1-14(28)24-11-16-13-27(20(29)30-16)15-2-3-18(17(21)10-15)25-6-8-26(9-7-25)19-12-22-4-5-23-19/h2-5,10,12,16H,6-9,11,13H2,1H3,(H,24,28)/t16-/m0/s1",[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring1],"n-[[(5s)-3-[3-fluoro-4-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide",medium
+CHEMBL73234,1.33,CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2,"InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(2-diethylaminoethoxy)ethyl 1-phenylcyclopentane-1-carboxylate,medium
+CHEMBL2036590,2.9,Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1F,"InChI=1S/C18H16F2N6O3/c19-13-3-1-11(9-14(13)20)23-18-25-24-17(29-18)16(27)22-12-2-4-15(21-10-12)26-5-7-28-8-6-26/h1-4,9-10H,5-8H2,(H,22,27)(H,23,25)",[F][C][=C][C][=C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O][F],"5-[(3,4-difluorophenyl)amino]-n-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL1917439,3.7,Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)c4ccccc4,"InChI=1S/C23H18ClNO2S/c1-15-23(28-19-10-8-18(24)9-11-19)20-13-17(16-5-3-2-4-6-16)7-12-21(20)25(15)14-22(26)27/h2-13H,14H2,1H3,(H,26,27)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[3-(4-chlorophenyl)sulfanyl-2-methyl-5-phenylindol-1-yl]acetic acid,very large
+CHEMBL109937,2.9,FC(F)(F)c1cc(COCC(N2CCNCC2)c3ccccc3)cc(c1)C(F)(F)F,"InChI=1S/C21H22F6N2O/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-30-14-19(16-4-2-1-3-5-16)29-8-6-28-7-9-29/h1-5,10-12,19,28H,6-9,13-14H2",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazine",large
+CHEMBL628,0.22,CN1C(=O)N(CCCCC(=O)C)C(=O)c2c1ncn2C,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",[C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Ring1][#C][N][=C][N][Ring1][Branch1][C],"3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione",small
+CHEMBL1689137,1.12,C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc3ccccc3,"InChI=1S/C21H25ClN2O4S/c1-16-13-23(14-19-11-20(22)8-7-18(19)12-21(25)26)9-10-24(16)29(27,28)15-17-5-3-2-4-6-17/h2-8,11,16H,9-10,12-15H2,1H3,(H,25,26)/t16-/m0/s1",[C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[4-chloro-2-[[(3s)-3-methyl-4-(phenylmethylsulfonyl)piperazin-1-yl]methyl]phenyl]acetic acid,medium
+CHEMBL456446,2.76,C(Nc1nc2ccccc2[nH]1)c3ccccc3,"InChI=1S/C14H13N3/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H2,15,16,17)",[C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],n-(phenylmethyl)-1h-benzimidazol-2-amine,large
+CHEMBL896,3.08,OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,"InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2",[O][C][C][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol,large
+CHEMBL511,1.39,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],"n-[(4-methoxyphenyl)methyl]-n',n'-dimethyl-n-pyridin-2-ylethane-1,2-diamine",medium
+CHEMBL215022,2.06,OC[C@H]1CCCN1CCCOc2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5F)[nH]n4)ncnc3c2,"InChI=1S/C27H29F2N7O3/c28-21-5-1-6-22(26(21)29)32-25(38)13-17-12-24(35-34-17)33-27-20-8-7-19(14-23(20)30-16-31-27)39-11-3-10-36-9-2-4-18(36)15-37/h1,5-8,12,14,16,18,37H,2-4,9-11,13,15H2,(H,32,38)(H2,30,31,33,34,35)/t18-/m1/s1",[O][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=N][C][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],"n-(2,3-difluorophenyl)-2-[5-[[7-[3-[(2r)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]quinazolin-4-yl]amino]-2h-pyrazol-3-yl]acetamide",medium
+CHEMBL395955,3.22,NC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,22H,5,8H2,(H2,20,24)(H,21,25)",[N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"n-[1-(2-amino-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-6h-thieno[3,2-d]pyrrole-5-carboxamide",large
+CHEMBL13976,1.75,CN(C)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C,"InChI=1S/C20H23FN4O2/c1-11-17(23-12(2)18(11)20(27)22-7-8-25(3)4)10-15-14-9-13(21)5-6-16(14)24-19(15)26/h5-6,9-10,23H,7-8H2,1-4H3,(H,22,27)(H,24,26)/b15-10-",[C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][\-Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C],"n-(2-dimethylaminoethyl)-5-[(z)-(5-fluoro-2-oxo-1h-indol-3-ylidene)methyl]-2,4-dimethyl-1h-pyrrole-3-carboxamide",medium
+CHEMBL2036589,3.0,Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1,"InChI=1S/C18H17FN6O3/c19-12-1-3-13(4-2-12)22-18-24-23-17(28-18)16(26)21-14-5-6-15(20-11-14)25-7-9-27-10-8-25/h1-6,11H,7-10H2,(H,21,26)(H,22,24)",[F][C][=C][C][=C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O],"5-[(4-fluorophenyl)amino]-n-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL440765,0.99,CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccccc4,"InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1",[C][N][Branch2][Ring1][Branch2][C@H1][C][C][C@@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C@@H1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-methyl-2-phenyl-n-[(5r,7s,8s)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide",medium
+CHEMBL184011,3.17,COc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,"InChI=1S/C24H25N3O3/c1-16-8-11-19(25-24(29)18-6-5-7-20(14-18)27(2)3)15-22(16)26-23(28)17-9-12-21(30-4)13-10-17/h5-15H,1-4H3,(H,25,29)(H,26,28)",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][C],3-dimethylamino-n-[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]benzamide,large
+CHEMBL321758,0.91,C[C@H]([C@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3,"InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m1/s1",[C][C@H1][Branch1][S][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-[(1r,2r)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol",medium
+CHEMBL516784,1.76,NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccc(F)cc3,"InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1",[N][C][=Branch1][C][=O][N][C][S][C][=Branch2][Ring1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2-(carbamoylamino)-5-(4-fluorophenyl)-n-[(3s)-piperidin-3-yl]thiophene-3-carboxamide,medium
+CHEMBL196585,3.86,Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl,"InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],"4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol",very large
+CHEMBL191802,2.45,CSc1ccc(OCc2ccccc2)c(\C=C\c3ccc(cn3)C(=O)O)c1,"InChI=1S/C22H19NO3S/c1-27-20-11-12-21(26-15-16-5-3-2-4-6-16)17(13-20)7-9-19-10-8-18(14-23-19)22(24)25/h2-14H,15H2,1H3,(H,24,25)/b9-7+",[C][S][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][\C][=C][\C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=Branch2],6-[(e)-2-[5-methylsulfanyl-2-(phenylmethoxy)phenyl]ethenyl]pyridine-3-carboxylic acid,large
+CHEMBL13698,0.6,C1CN=C(N1)c2ccc3ccccc3n2,"InChI=1S/C12H11N3/c1-2-4-10-9(3-1)5-6-11(15-10)12-13-7-8-14-12/h1-6H,7-8H2,(H,13,14)",[C][C][N][=C][Branch1][Ring2][N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],"2-(4,5-dihydro-1h-imidazol-2-yl)quinoline",small
+CHEMBL1451129,2.7,CC1=CC(=O)Oc2cc3NCCCc3cc12,"InChI=1S/C13H13NO2/c1-8-5-13(15)16-12-7-11-9(6-10(8)12)3-2-4-14-11/h5-7,14H,2-4H2,1H3",[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][N][C][C][C][C][=Ring1][=Branch1][C][=C][Ring1][#C][Ring1][#Branch2],"4-methyl-6,7,8,9-tetrahydropyrano[5,6-g]quinolin-2-one",large
+CHEMBL1807818,2.3,O[C@@H](CNCCCSCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H28N2O4S2/c25-18-8-7-17(21-20(18)24-22(27)30-21)19(26)15-23-10-4-13-29-14-12-28-11-9-16-5-2-1-3-6-16/h1-3,5-8,19,23,25-26H,4,9-15H2,(H,24,27)/t19-/m0/s1",[O][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][C][S][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"4-hydroxy-7-[(1r)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3h-1,3-benzothiazol-2-one",large
+CHEMBL190458,-0.3,CC1=C(CCC(=O)O)C(=O)Oc2c(C)c(O)ccc12,"InChI=1S/C14H14O5/c1-7-9-3-5-11(15)8(2)13(9)19-14(18)10(7)4-6-12(16)17/h3,5,15H,4,6H2,1-2H3,(H,16,17)",[C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][Branch2],"3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoic acid",small
+CHEMBL282694,2.57,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)NCc3ccccc3)C(=O)C(F)(F)F,"InChI=1S/C26H27F3N4O5S/c1-17(2)23(24(35)26(27,28)29)31-22(34)16-33-21(19-11-7-4-8-12-19)14-13-20(25(33)36)32-39(37,38)30-15-18-9-5-3-6-10-18/h3-14,17,23,30,32H,15-16H2,1-2H3,(H,31,34)",[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[2-oxo-6-phenyl-3-(phenylmethylsulfamoylamino)pyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",large
+CHEMBL196707,-0.44,Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c3ccc(cc3)S(=O)(=O)C,"InChI=1S/C18H16FNO6S2/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)28(25,26)14-6-4-13(5-7-14)27(2,23)24/h3-9H,10H2,1-2H3,(H,21,22)",[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid,very small
+CHEMBL589,0.76,CCCN(CCC)CCc1cccc2NC(=O)Cc12,"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)",[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][N][C][=Branch1][C][=O][C][C][Ring1][#Branch2][=Ring1][=Branch1],"4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one",small
+CHEMBL1779503,0.74,Clc1ccc(cc1C(=O)NCCc2ccccc2)N3N=CC(=O)NC3=O,"InChI=1S/C18H15ClN4O3/c19-15-7-6-13(23-18(26)22-16(24)11-21-23)10-14(15)17(25)20-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,20,25)(H,22,24,26)",[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],"2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-n-(2-phenylethyl)benzamide",small
+CHEMBL1917445,0.05,Cc1ccc2c(c1)c([S+]([O-])c3ccc(Cl)cc3)c(C)n2CC(=O)O,"InChI=1S/C18H16ClNO3S/c1-11-3-8-16-15(9-11)18(12(2)20(16)10-17(21)22)24(23)14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][S][C][C][=Branch1][C][=O][O],"2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid",small
+CHEMBL126857,2.4,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccc(Cl)c(Cl)c3,"InChI=1S/C23H26Cl2N2O/c1-3-27(4-2)23(28)18-7-5-16(6-8-18)22(17-11-13-26-14-12-17)19-9-10-20(24)21(25)15-19/h5-10,15,26H,3-4,11-14H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"4-[(3,4-dichlorophenyl)-piperidin-4-ylidenemethyl]-n,n-diethylbenzamide",large
+CHEMBL1498995,2.36,CNc1ncc(s1)C(=O)c2ccccc2,"InChI=1S/C11H10N2OS/c1-12-11-13-7-9(15-11)10(14)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)",[C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"(2-methylamino-1,3-thiazol-5-yl)-phenylmethanone",large
+CHEMBL94191,3.04,COc1cc2ncnc(Nc3ccccc3)c2cc1OC,"InChI=1S/C16H15N3O2/c1-20-14-8-12-13(9-15(14)21-2)17-10-18-16(12)19-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,17,18,19)",[C][O][C][=C][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring1][P][O][C],"6,7-dimethoxy-n-phenylquinazolin-4-amine",large
+CHEMBL217665,1.3,CN1CCN(CC1)c2ccc(Nc3ccnc4ccccc34)cc2,"InChI=1S/C20H22N4/c1-23-12-14-24(15-13-23)17-8-6-16(7-9-17)22-20-10-11-21-19-5-3-2-4-18(19)20/h2-11H,12-15H2,1H3,(H,21,22)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][S][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P],n-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine,medium
+CHEMBL563379,1.41,CNC[C@H](O)c1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,"InChI=1S/C21H29ClN2O2/c1-23-11-19(25)16-2-3-18(22)17(7-16)20(26)24-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15,19,23,25H,4-6,8-12H2,1H3,(H,24,26)/t13?,14?,15?,19-,21?/m0/s1",[C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-chloro-5-[(1r)-1-hydroxy-2-methylaminoethyl]benzamide,medium
+CHEMBL1101,2.49,OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4,"InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2",[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1-(6-bicyclo[2.2.1]hept-2-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-ol,large
+CHEMBL1575409,2.5,COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1,"InChI=1S/C16H15N3O2S2/c1-21-12-6-4-11(5-7-12)9-18-14(20)10-22-16-19-13-3-2-8-17-15(13)23-16/h2-8H,9-10H2,1H3,(H,18,20)",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],"n-[(4-methoxyphenyl)methyl]-2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetamide",large
+CHEMBL2335896,3.18,C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1,"InChI=1S/C23H21N5O/c1-15(26-16(2)29)17-3-6-21(7-4-17)27-23-25-14-20-13-19(5-8-22(20)28-23)18-9-11-24-12-10-18/h3-15H,1-2H3,(H,26,29)(H,25,27,28)/t15-/m1/s1",[C][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],n-[(1r)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide,large
+CHEMBL126519,2.6,CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12,"InChI=1S/C22H22O4/c1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)",[C][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][Ring1][=C],"2,3-dihydroxy-6-methyl-7-(phenylmethyl)-4-propylnaphthalene-1-carboxylic acid",large
+CHEMBL1534781,2.79,COc1cnc(nc1N(C)c2ccccc2)c3ccccn3,"InChI=1S/C17H16N4O/c1-21(13-8-4-3-5-9-13)17-15(22-2)12-19-16(20-17)14-10-6-7-11-18-14/h3-12H,1-2H3",[C][O][C][=C][N][=C][Branch1][P][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],5-methoxy-n-methyl-n-phenyl-2-pyridin-2-ylpyrimidin-4-amine,large
+CHEMBL1783734,1.39,CS(=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3,"InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)/t12-,15+/m0/s1",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][N][C][C@H1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1],(2r)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1r)-3-oxocyclopentyl]-n-pyrazin-2-ylpropanamide,medium
+CHEMBL2171013,4.49,CN(C(=O)N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)S(=O)(=O)c4ccc(C)cc4,"InChI=1S/C25H31Cl2N3O4S/c1-18-3-6-22(7-4-18)35(32,33)28(2)25(31)30-13-9-19(10-14-30)29-15-11-20(12-16-29)34-21-5-8-23(26)24(27)17-21/h3-8,17,19-20H,9-16H2,1-2H3",[C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],"4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-n-methyl-n-(4-methylphenyl)sulfonylpiperidine-1-carboxamide",very large
+CHEMBL1762482,3.08,Cc1ccnc(NCc2ccccc2)c1,"InChI=1S/C13H14N2/c1-11-7-8-14-13(9-11)15-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,14,15)",[C][C][=C][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],4-methyl-n-(phenylmethyl)pyridin-2-amine,large
+CHEMBL1515,-0.42,CN1C=CNC1=S,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",[C][N][C][=C][N][C][Ring1][Branch1][=S],1-methyl-3h-imidazole-2-thione,very small
+CHEMBL208292,3.58,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@@H]4C(=O)N,"InChI=1S/C21H21ClFN5O2/c1-30-18-9-16-13(8-12(18)10-28-7-3-6-17(28)20(24)29)21(26-11-25-16)27-15-5-2-4-14(22)19(15)23/h2,4-5,8-9,11,17H,3,6-7,10H2,1H3,(H2,24,29)(H,25,26,27)/t17-/m1/s1",[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N],(2r)-1-[[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide,very large
+CHEMBL1951904,2.41,CCN(C1CCN(CCC(C2CCN(Cc3ccccc3)CC2)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C,"InChI=1S/C37H49N3O3S/c1-3-40(37(41)28-30-14-16-35(17-15-30)44(2,42)43)34-20-25-38(26-21-34)27-22-36(32-12-8-5-9-13-32)33-18-23-39(24-19-33)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3",[C][C][N][Branch2][Ring2][=C][C][C][C][N][Branch2][Ring2][C][C][C][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-ethyl-2-(4-methylsulfonylphenyl)-n-[1-[3-phenyl-3-[1-(phenylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]acetamide,large
+CHEMBL2171043,2.62,Clc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,"InChI=1S/C23H26Cl3N3O4S/c24-16-2-1-3-20(14-16)34(31,32)27-23(30)29-10-6-17(7-11-29)28-12-8-18(9-13-28)33-19-4-5-21(25)22(26)15-19/h1-5,14-15,17-18H,6-13H2,(H,27,30)",[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"n-(3-chlorophenyl)sulfonyl-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxamide",large
+CHEMBL486894,2.9,Oc1ccc(cc1)C2=Cc3cc(O)ccc3OC2=O,"InChI=1S/C15H10O4/c16-11-3-1-9(2-4-11)13-8-10-7-12(17)5-6-14(10)19-15(13)18/h1-8,16-17H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],6-hydroxy-3-(4-hydroxyphenyl)chromen-2-one,large
+CHEMBL13280,2.1,CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-],"InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3",[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],"5-(2-fluorophenyl)-1-methyl-7-nitro-3h-1,4-benzodiazepin-2-one",large
+CHEMBL1086377,3.05,CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Oc34)N5CCOCC5)c6sc7ccccc7c26)CC1,"InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)",[C][C][N][C][C][N][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Ring1][O][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2][C][C][Ring2][Ring2][Branch2],2-(4-ethylpiperazin-1-yl)-n-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide,large
+CHEMBL32363,1.06,COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3",[C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][C][C][C][C][Ring1][#Branch1][N][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate,medium
+CHEMBL137,-0.11,Cc1ncc([N+](=O)[O-])n1CCO,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O],2-(2-methyl-5-nitroimidazol-1-yl)ethanol,small
+CHEMBL279261,1.5,OC1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4,"InChI=1S/C19H21NO/c21-19(14-20-12-10-18(19)11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,21H,10-14H2",[O][C][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],8-(4-phenylphenyl)-1-azabicyclo[2.2.2]octan-8-ol,medium
+CHEMBL1556667,2.71,CSc1ncccc1C(=O)NCc2ccc(C)cc2,"InChI=1S/C15H16N2OS/c1-11-5-7-12(8-6-11)10-17-14(18)13-4-3-9-16-15(13)19-2/h3-9H,10H2,1-2H3,(H,17,18)",[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],n-[(4-methylphenyl)methyl]-2-methylsulfanylpyridine-3-carboxamide,large
+CHEMBL51594,1.4,C1Cc2ccccc2CN1c3ccncc3,"InChI=1S/C14H14N2/c1-2-4-13-11-16(10-7-12(13)3-1)14-5-8-15-9-6-14/h1-6,8-9H,7,10-11H2",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],"2-pyridin-4-yl-3,4-dihydro-1h-isoquinoline",medium
+CHEMBL1437137,2.5,CC(N)(COP(=O)(O)O)C(=O)O,"InChI=1S/C4H10NO6P/c1-4(5,3(6)7)2-11-12(8,9)10/h2,5H2,1H3,(H,6,7)(H2,8,9,10)",[C][C][Branch1][C][N][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O],2-amino-2-methyl-3-phosphonooxypropanoic acid,large
+CHEMBL315970,4.41,CC(C)CN1C(=O)N(C)C(=O)c2cn(Cc3cccc4ccccc34)cc12,"InChI=1S/C22H23N3O2/c1-15(2)11-25-20-14-24(13-19(20)21(26)23(3)22(25)27)12-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,13-15H,11-12H2,1-3H3",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Ring1][S],"3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-e]pyrimidine-2,4-dione",very large
+CHEMBL71271,3.0,Oc1ccc(cc1)C2=Cc3ccccc3OC2=O,"InChI=1S/C15H10O3/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9,16H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O],3-(4-hydroxyphenyl)chromen-2-one,large
+CHEMBL1468264,1.5,COc1cc(OC)c2nc(C)c3CCN(c4ccc(O)cc4)c3c2c1,"InChI=1S/C20H20N2O3/c1-12-16-8-9-22(13-4-6-14(23)7-5-13)20(16)17-10-15(24-2)11-18(25-3)19(17)21-12/h4-7,10-11,23H,8-9H2,1-3H3",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][N][=C][Branch1][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][P][=C][Ring2][Ring1][#Branch1],"4-(6,8-dimethoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenol",medium
+CHEMBL2031461,1.87,CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5,"InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1],"4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-n-(1,2-oxazol-3-yl)benzamide",medium
+CHEMBL1807827,0.98,O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H28ClN3O3S2/c23-16-4-1-3-15(13-16)7-9-24-8-2-11-30-12-10-25-14-19(28)17-5-6-18(27)20-21(17)31-22(29)26-20/h1,3-6,13,19,24-25,27-28H,2,7-12,14H2,(H,26,29)/t19-/m0/s1",[O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"7-[(1r)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3h-1,3-benzothiazol-2-one",medium
+CHEMBL1350030,1.71,OC1(C(=O)Nc2ccccc12)c3ccccc3,"InChI=1S/C14H11NO2/c16-13-14(17,10-6-2-1-3-7-10)11-8-4-5-9-12(11)15-13/h1-9,17H,(H,15,16)",[O][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-hydroxy-3-phenyl-1h-indol-2-one,medium
+CHEMBL27577,1.09,NC(=O)c1ccccc1O,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],2-hydroxybenzamide,medium
+CHEMBL233238,2.61,OCC(CO)NC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C21H21ClN4O5S/c22-17-7-12-6-14(25-20(12)32-17)19(30)24-15-5-11-3-1-2-4-16(11)26(21(15)31)8-18(29)23-13(9-27)10-28/h1-4,6-7,13,15,25,27-28H,5,8-10H2,(H,23,29)(H,24,30)",[O][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",large
+CHEMBL436968,3.68,CC(C)Oc1cc(OCCN2CCOCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13,"InChI=1S/C24H27ClN4O5/c1-15(2)34-20-12-16(31-10-7-29-5-8-30-9-6-29)11-18-21(20)24(27-13-26-18)28-22-17(25)3-4-19-23(22)33-14-32-19/h3-4,11-13,15H,5-10,14H2,1-2H3,(H,26,27,28)",[C][C][Branch1][C][C][O][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=C][Ring2][Ring1][=C][Ring1][P],"n-(5-chloro-1,3-benzodioxol-4-yl)-7-(2-morpholin-4-ylethoxy)-5-propan-2-yloxyquinazolin-4-amine",very large
+CHEMBL351811,1.32,NC(Cc1ccccc1)c2ccccc2,"InChI=1S/C14H15N/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11,15H2",[N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1,2-di(phenyl)ethanamine",medium
+CHEMBL87563,2.41,CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,"InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][N][=C][Branch1][C][N][N][C][=C][Ring2][Ring1][C],ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate,large
+CHEMBL269538,2.9,COc1ccc2c(c1)[nH]c3c(C)nccc23,"InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][O][Ring1][#Branch1],"7-methoxy-1-methyl-9h-pyrido[3,4-b]indole",large
+CHEMBL562308,1.79,OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n1,"InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)",[O][C][C][N][C][C][N][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][C][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2],2-(1-adamantyl)-n-[2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide,medium
+CHEMBL2068839,3.21,Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1,"InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1",[C][C][=C][C][=C][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][C][F][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2],"(4-methylphenyl)methyl (3s,4r)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate",large
+CHEMBL118755,-0.16,Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccncc4)C3=O,"InChI=1S/C17H11ClN4O3/c18-10-1-2-11-12(7-10)20-14-13(15(11)23)17(25)22(21-16(14)24)8-9-3-5-19-6-4-9/h1-7H,8H2,(H,20,23)(H,21,24)",[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][P][=O],"7-chloro-2-(pyridin-4-ylmethyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione",small
+CHEMBL384467,1.87,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",[C][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],"(8s,9r,10s,11s,13s,14s,16r,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one",medium
+CHEMBL1917448,-0.42,COc1cccc(c1)S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23,"InChI=1S/C19H19NO5S/c1-12-7-8-17-16(9-12)19(13(2)20(17)11-18(21)22)26(23,24)15-6-4-5-14(10-15)25-3/h4-10H,11H2,1-3H3,(H,21,22)",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][#Branch1],"2-[3-(3-methoxyphenyl)sulfonyl-2,5-dimethylindol-1-yl]acetic acid",very small
+CHEMBL1486517,2.5,O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCN(Cc5ccc6OCOc6c5)CC4,"InChI=1S/C24H28N6O3S/c31-22(19-5-9-30(10-6-19)24-26-25-23(34-24)29-7-1-2-8-29)28-13-11-27(12-14-28)16-18-3-4-20-21(15-18)33-17-32-20/h1-4,7-8,15,19H,5-6,9-14,16-17H2",[O][=C][Branch2][Ring1][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][N][Branch1][#C][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][S],"[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone",large
+CHEMBL1907764,3.05,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]4CCCN(C)C4,"InChI=1S/C22H24BrFN4O2/c1-28-7-3-4-14(11-28)12-30-21-10-19-16(9-20(21)29-2)22(26-13-25-19)27-18-6-5-15(23)8-17(18)24/h5-6,8-10,13-14H,3-4,7,11-12H2,1-2H3,(H,25,26,27)/t14-/m1/s1",[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1],n-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[(3r)-1-methylpiperidin-3-yl]methoxy]quinazolin-4-amine,large
+CHEMBL1366397,2.31,Oc1ccccc1OCC(=O)NC2CCCC2,"InChI=1S/C13H17NO3/c15-11-7-3-4-8-12(11)17-9-13(16)14-10-5-1-2-6-10/h3-4,7-8,10,15H,1-2,5-6,9H2,(H,14,16)",[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],n-cyclopentyl-2-(2-hydroxyphenoxy)acetamide,large
+CHEMBL393348,1.58,Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)C5CCNCC5,"InChI=1S/C23H31ClN2O/c24-21-2-1-19(18-3-5-25-6-4-18)10-20(21)22(27)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25H,3-9,11-14H2,(H,26,27)",[Cl][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][N][C][C][Ring1][=Branch1],n-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide,medium
+CHEMBL1289233,3.38,Clc1ccc(N2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1,"InChI=1S/C18H19Cl2N3O2/c19-15-1-2-17(16(20)11-15)22-7-9-23(10-8-22)18(24)13-25-12-14-3-5-21-6-4-14/h1-6,11H,7-10,12-13H2",[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],"1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(pyridin-4-ylmethoxy)ethanone",very large
+CHEMBL107955,1.67,CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C,"InChI=1S/C32H47N5O5S/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34)/t28-/m0/s1",[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C],"ethyl 4-[(2s)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate",medium
+CHEMBL1478435,3.0,CC1(C)CC(=O)c2c(N)c3ccccc3nc2C1,"InChI=1S/C15H16N2O/c1-15(2)7-11-13(12(18)8-15)14(16)9-5-3-4-6-10(9)17-11/h3-6H,7-8H2,1-2H3,(H2,16,17)",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Ring1][P],"9-amino-3,3-dimethyl-2,4-dihydroacridin-1-one",large
+CHEMBL232433,3.17,C[S+]([O-])CCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C19H18ClN3O3S2/c1-28(26)7-6-23-15-5-3-2-4-11(15)8-14(19(23)25)21-17(24)13-9-12-10-16(20)27-18(12)22-13/h2-5,9-10,14,22H,6-8H2,1H3,(H,21,24)",[C][S+1][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-(2-methylsulfinylethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",large
+CHEMBL562698,1.77,Clc1c(ccnc1N2CCNCC2)C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C21H29ClN4O/c22-18-17(1-2-24-19(18)26-5-3-23-4-6-26)20(27)25-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-2,14-16,23H,3-13H2,(H,25,27)",[Cl][C][=C][Branch1][#C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-3-chloro-2-piperazin-1-ylpyridine-4-carboxamide,medium
+CHEMBL2207666,3.42,O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,"InChI=1S/C24H25Cl2N3O4/c25-21-6-5-17(11-22(21)26)33-16-7-9-29(10-8-16)14-15(30)12-27-24(32)20-13-28-23(31)19-4-2-1-3-18(19)20/h1-6,11,13,15-16,30H,7-10,12,14H2,(H,27,32)(H,28,31)/t15-/m1/s1",[O][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"n-[(2r)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1-oxo-2h-isoquinoline-4-carboxamide",very large
+CHEMBL415521,1.2,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccccc3,"InChI=1S/C23H28N2O/c1-3-25(4-2)23(26)21-12-10-19(11-13-21)22(18-8-6-5-7-9-18)20-14-16-24-17-15-20/h5-13,24H,3-4,14-17H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"n,n-diethyl-4-(phenyl-piperidin-4-ylidenemethyl)benzamide",medium
+CHEMBL381055,3.73,Fc1ccc(cc1)C(=O)N2CCC[C@@H](C2)c3onc(n3)c4ccc(F)cc4,"InChI=1S/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m0/s1",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"(4-fluorophenyl)-[(3s)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone",very large
+CHEMBL51483,2.75,CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O,"InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3",[C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][=C][Branch1][C][O][C][=Branch1][O][=C][Branch1][C][C][C][=C][Ring1][S][Ring1][Branch2][C][=C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][C][O],"7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde",large
+CHEMBL325503,1.48,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccc[n+]([O-])c3)C(=O)C(F)(F)F,"InChI=1S/C26H26F3N5O5/c1-16(2)22(23(36)26(27,28)29)32-21(35)15-34-20(18-8-4-3-5-9-18)11-10-19(24(34)37)31-25(38)30-13-17-7-6-12-33(39)14-17/h3-12,14,16,22H,13,15H2,1-2H3,(H,32,35)(H2,30,31,38)",[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[3-[(1-oxidopyridin-1-ium-3-yl)methylcarbamoylamino]-2-oxo-6-phenylpyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL595122,2.0,CCS(=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1,"InChI=1S/C25H22N4O5S/c1-2-35(32,33)18-8-6-17(7-9-18)34-22-14-21-20(27-25(28-21)19-5-3-4-12-26-19)13-16(22)15-29-23(30)10-11-24(29)31/h3-9,12-14H,2,10-11,15H2,1H3,(H,27,28)",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][=C][C][N][=C][Branch2][Ring1][Branch1][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],"1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3h-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione",medium
+CHEMBL551170,2.1,Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5N=CC(=O)NC5=O,"InChI=1S/C21H23ClN4O3/c22-17-2-1-15(26-20(29)25-18(27)10-24-26)6-16(17)19(28)23-11-21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,10,12-14H,3-5,7-9,11H2,(H,23,28)(H,25,27,29)",[Cl][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],"n-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide",large
+CHEMBL373351,1.38,CCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,"InChI=1S/C16H20N4O/c1-4-12-19-13-14(20(12)9-16(2,3)21)10-7-5-6-8-11(10)18-15(13)17/h5-8,21H,4,9H2,1-3H3,(H2,17,18)",[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O],"1-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol",medium
+CHEMBL90846,2.43,O=C(Nc1nccs1)c2ccccc2,"InChI=1S/C10H8N2OS/c13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10/h1-7H,(H,11,12,13)",[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-(1,3-thiazol-2-yl)benzamide",large
+CHEMBL2046684,3.64,Fc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)nc2,"InChI=1S/C12H7Cl2FN2O/c13-9-5-7(1-3-10(9)15)12(18)17-8-2-4-11(14)16-6-8/h1-6H,(H,17,18)",[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],3-chloro-n-(6-chloropyridin-3-yl)-4-fluorobenzamide,very large
+CHEMBL1148,0.3,CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2,"InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],3-[4-[(3-methylphenyl)amino]pyridin-3-yl]sulfonyl-1-propan-2-ylurea,small
+CHEMBL444884,3.3,NC(=O)c1sc(cc1N)c2ccc(Cl)cc2,"InChI=1S/C11H9ClN2OS/c12-7-3-1-6(2-4-7)9-5-8(13)10(16-9)11(14)15/h1-5H,13H2,(H2,14,15)",[N][C][=Branch1][C][=O][C][S][C][=Branch1][=Branch1][=C][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3-amino-5-(4-chlorophenyl)thiophene-2-carboxamide,large
+CHEMBL1701081,2.81,CN1C(=O)N(Cc2ccc(Br)cc2)c3ccccc13,"InChI=1S/C15H13BrN2O/c1-17-13-4-2-3-5-14(13)18(15(17)19)10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3",[C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],1-[(4-bromophenyl)methyl]-3-methylbenzimidazol-2-one,large
+CHEMBL387265,2.82,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC4)S(=O)(=O)C,"InChI=1S/C21H22ClFN4O4S/c1-30-18-11-17-14(10-19(18)31-13-6-8-27(9-7-13)32(2,28)29)21(25-12-24-17)26-16-5-3-4-15(22)20(16)23/h3-5,10-13H,6-9H2,1-2H3,(H,24,25,26)",[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine,large
+CHEMBL1643349,2.3,CC1(C)C(=O)Nc2ccccc12,"InChI=1S/C10H11NO/c1-10(2)7-5-3-4-6-8(7)11-9(10)12/h3-6H,1-2H3,(H,11,12)",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],"3,3-dimethyl-1h-indol-2-one",large
+CHEMBL1278,0.48,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,"InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][C][=C][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=C][Ring1][S],n-methyl-2-[3-(1-methylpiperidin-4-yl)-1h-indol-5-yl]ethanesulfonamide,small
+CHEMBL1907830,2.4,O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3CNc4ccccc4,"InChI=1S/C19H19N3O4S/c23-18-16-11-15(8-9-17(16)21-19(18)24)27(25,26)22-10-4-7-14(22)12-20-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,20H,4,7,10,12H2,(H,21,23,24)/t14-/m0/s1",[O][=C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"5-[(2s)-2-[(phenylamino)methyl]pyrrolidin-1-yl]sulfonyl-1h-indole-2,3-dione",large
+CHEMBL1545637,3.49,Fc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3,"InChI=1S/C19H17ClFNO2/c20-16-5-1-13(2-6-16)18(23)14-9-11-22(12-10-14)19(24)15-3-7-17(21)8-4-15/h1-8,14H,9-12H2",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],(4-chlorophenyl)-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone,very large
+CHEMBL13817,1.4,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)S(=O)(=O)C,"InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1",[C][C][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],"2-amino-2-methyl-n-[(2r)-1-(1-methylsulfonylspiro[2h-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-(phenylmethoxy)propan-2-yl]propanamide",medium
+CHEMBL212761,3.09,CC(C)(C)NC(=O)Nc1ccc(cc1)c2c(N)nc(N)nc2COCc3ccccc3,"InChI=1S/C23H28N6O2/c1-23(2,3)29-22(30)26-17-11-9-16(10-12-17)19-18(27-21(25)28-20(19)24)14-31-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H2,26,29,30)(H4,24,25,27,28)",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][C][N][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-tert-butyl-3-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]urea",large
+CHEMBL1322675,1.69,CCCNC[C@H](O)COc1ccccc1C(=O)CCc2ccccc2,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m0/s1",[C][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1-[2-[(2s)-2-hydroxy-3-propylaminopropoxy]phenyl]-3-phenylpropan-1-one,medium
+CHEMBL1333251,2.77,CC(=O)Nc1nc(cs1)c2cccs2,"InChI=1S/C9H8N2OS2/c1-6(12)10-9-11-7(5-14-9)8-3-2-4-13-8/h2-5H,1H3,(H,10,11,12)",[C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],"n-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide",large
+CHEMBL27364,4.1,O=C1N(Cc2ccccc12)C3CCN(CCC(c4ccccc4)c5ccccc5)CC3,"InChI=1S/C28H30N2O/c31-28-27-14-8-7-13-24(27)21-30(28)25-15-18-29(19-16-25)20-17-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,25-26H,15-21H2",[O][=C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],"2-[1-[3,3-di(phenyl)propyl]piperidin-4-yl]-3h-isoindol-1-one",very large
+CHEMBL335707,2.31,[O-][N+](=O)c1cccc(c1)c2ccc(OCC(CCc3ccc(cc3)C(=O)N4CCCC4)N5C(=O)CCCC5=O)cc2,"InChI=1S/C32H33N3O6/c36-30-7-4-8-31(37)34(30)28(16-11-23-9-12-25(13-10-23)32(38)33-19-1-2-20-33)22-41-29-17-14-24(15-18-29)26-5-3-6-27(21-26)35(39)40/h3,5-6,9-10,12-15,17-18,21,28H,1-2,4,7-8,11,16,19-20,22H2",[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][Branch2][Ring1][Branch2][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][S],"1-[1-[4-(3-nitrophenyl)phenoxy]-4-[4-(pyrrolidine-1-carbonyl)phenyl]butan-2-yl]piperidine-2,6-dione",large
+CHEMBL476993,2.19,CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)ncc2F,"InChI=1S/C23H28FN7O2/c1-15(2)31-16(3)25-13-20(31)22-19(24)12-26-23(28-22)27-17-4-6-18(7-5-17)29-8-10-30(11-9-29)21(33)14-32/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,26,27,28)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][=N][C][=C][Ring2][Ring1][#Branch1][F],1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2-hydroxyethanone,large
+CHEMBL429330,2.49,CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N2CCCC2,"InChI=1S/C18H26N2O2/c1-14(2)17(18(22)20-12-6-7-13-20)19-16(21)11-10-15-8-4-3-5-9-15/h3-5,8-9,14,17H,6-7,10-13H2,1-2H3,(H,19,21)/t17-/m0/s1",[C][C][Branch1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],n-[(2s)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-phenylpropanamide,large
+CHEMBL1524929,3.61,COc1ccccc1C(=O)Nc2nc3ccccc3s2,"InChI=1S/C15H12N2O2S/c1-19-12-8-4-2-6-10(12)14(18)17-15-16-11-7-3-5-9-13(11)20-15/h2-9H,1H3,(H,16,17,18)",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],"n-(1,3-benzothiazol-2-yl)-2-methoxybenzamide",very large
+CHEMBL1624252,3.34,COc1ccc(cc1)c2csc(n2)N(CCCN3CCOCC3)C(=O)c4occc4,"InChI=1S/C22H25N3O4S/c1-27-18-7-5-17(6-8-18)19-16-30-22(23-19)25(21(26)20-4-2-13-29-20)10-3-9-24-11-14-28-15-12-24/h2,4-8,13,16H,3,9-12,14-15H2,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],"n-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-n-(3-morpholin-4-ylpropyl)furan-2-carboxamide",very large
+CHEMBL250687,3.99,CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n1,"InChI=1S/C22H28N6O3S/c1-2-8-32-22-24-20(23-15-10-14(15)12-6-4-3-5-7-12)17-21(25-22)28(27-26-17)16-9-13(11-29)18(30)19(16)31/h3-7,13-16,18-19,29-31H,2,8-11H2,1H3,(H,23,24,25)/t13-,14+,15-,16-,18-,19+/m1/s1",[C][C][C][S][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=N][N][Branch1][S][C@@H1][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][N],"(1s,2r,3r,5r)-3-(hydroxymethyl)-5-[7-[[(1r,2s)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[5,4-d]pyrimidin-3-yl]cyclopentane-1,2-diol",very large
+CHEMBL1896037,3.41,OC(CN1CCCCC1)(C(=O)c2ccccc2)c3ccccc3,"InChI=1S/C20H23NO2/c22-19(17-10-4-1-5-11-17)20(23,18-12-6-2-7-13-18)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,23H,3,8-9,14-16H2",[O][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-hydroxy-1,2-di(phenyl)-3-piperidin-1-ylpropan-1-one",very large
+CHEMBL1807824,0.86,CCc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1,"InChI=1S/C24H33N3O3S2/c1-2-17-4-6-18(7-5-17)10-12-25-11-3-14-31-15-13-26-16-21(29)19-8-9-20(28)22-23(19)32-24(30)27-22/h4-9,21,25-26,28-29H,2-3,10-16H2,1H3,(H,27,30)/t21-/m0/s1",[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][N][C][C][C][S][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][=C],"7-[(1r)-2-[2-[3-[2-(4-ethylphenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3h-1,3-benzothiazol-2-one",small
+CHEMBL2182002,2.6,CN1CCN(CC1)S(=O)(=O)c2ccc(c(C)c2)c3cnc(N)c(n3)C(=O)Nc4cccnc4,"InChI=1S/C22H25N7O3S/c1-15-12-17(33(31,32)29-10-8-28(2)9-11-29)5-6-18(15)19-14-25-21(23)20(27-19)22(30)26-16-4-3-7-24-13-16/h3-7,12-14H,8-11H2,1-2H3,(H2,23,25)(H,26,30)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],3-amino-6-[2-methyl-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-n-pyridin-3-ylpyrazine-2-carboxamide,large
+CHEMBL1455,2.44,CN(C)c1nc(nc(n1)N(C)C)N(C)C,InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3,[C][N][Branch1][C][C][C][=N][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C],"n2,n2,n4,n4,n6,n6-hexamethyl-1,3,5-triazine-2,4,6-triamine",large
+CHEMBL2005730,3.2,COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,"InChI=1S/C18H19NO6/c1-22-14-9-12(10-15(23-2)16(14)24-3)17(20)19-13-7-5-11(6-8-13)18(21)25-4/h5-10H,1-4H3,(H,19,20)",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1],"methyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoate",large
+CHEMBL379738,1.86,O=C(CS(=O)(=O)c1ccccc1)c2ccccc2,"InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2",[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1-phenyl-2-phenylsulfonylethanone,medium
+CHEMBL2171048,1.79,Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4C,"InChI=1S/C25H32ClN3O4S/c1-18-3-6-23(7-4-18)34(31,32)27-25(30)29-13-9-21(10-14-29)28-15-11-22(12-16-28)33-24-8-5-20(26)17-19(24)2/h3-8,17,21-22H,9-16H2,1-2H3,(H,27,30)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C],4-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-n-(4-methylphenyl)sulfonylpiperidine-1-carboxamide,medium
+CHEMBL341226,4.21,COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C,"InChI=1S/C20H27NO2/c1-13-17(4-3-5-18(13)23-2)21-19(22)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h3-5,14-16H,6-12H2,1-2H3,(H,21,22)",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C],2-(1-adamantyl)-n-(3-methoxy-2-methylphenyl)acetamide,very large
+CHEMBL227897,2.5,O=C(Cc1ccccc1)Nc2nccs2,"InChI=1S/C11H10N2OS/c14-10(13-11-12-6-7-15-11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)",[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1],"2-phenyl-n-(1,3-thiazol-2-yl)acetamide",large
+CHEMBL1875368,3.9,O=C(Cc1cccc2ccccc12)Nc3ccccc3,"InChI=1S/C18H15NO/c20-18(19-16-10-2-1-3-11-16)13-15-9-6-8-14-7-4-5-12-17(14)15/h1-12H,13H2,(H,19,20)",[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2-naphthalen-1-yl-n-phenylacetamide,very large
+CHEMBL267936,-0.84,CNC1(C)C2CCC(C2)C1(C)C,"InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3",[C][N][C][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][Branch1][C][C][C],"n,5,6,6-tetramethylbicyclo[2.2.1]heptan-5-amine",very small
+CHEMBL806,3.46,CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],"InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N+1][=Branch1][C][=O][O-1],2-methyl-n-[4-nitro-3-(trifluoromethyl)phenyl]propanamide,very large
+CHEMBL330366,3.23,COc1cc(cc(OC)c1OC)C(=O)N2CC[C@@](CCN3CCC(CC3)(C(=O)N)c4ccccc4)(C2)c5ccc(Cl)c(Cl)c5,"InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m0/s1",[C][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"1-[2-[(3r)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide",large
+CHEMBL404327,2.81,C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5cscn5)c3)c12)C(=O)N6CCOCC6,"InChI=1S/C26H25N7O3S/c1-17(26(34)32-7-9-35-10-8-32)36-23-4-2-3-21-24(23)25(28-15-27-21)31-19-5-6-22-18(11-19)12-30-33(22)13-20-14-37-16-29-20/h2-6,11-12,14-17H,7-10,13H2,1H3,(H,27,28,31)/t17-/m1/s1",[C][C@@H1][Branch2][Ring2][=N][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],"(2r)-1-morpholin-4-yl-2-[4-[[1-(1,3-thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropan-1-one",large
+CHEMBL225510,0.54,O=S(=O)(Nc1cccnc1)c2cccs2,"InChI=1S/C9H8N2O2S2/c12-15(13,9-4-2-6-14-9)11-8-3-1-5-10-7-8/h1-7,11H",[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],n-pyridin-3-ylthiophene-2-sulfonamide,small
+CHEMBL1707308,3.22,Brc1ccc(cc1)C(=O)Cn2cnc3ccccc23,"InChI=1S/C15H11BrN2O/c16-12-7-5-11(6-8-12)15(19)9-18-10-17-13-3-1-2-4-14(13)18/h1-8,10H,9H2",[Br][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2-(benzimidazol-1-yl)-1-(4-bromophenyl)ethanone,large
+CHEMBL512901,4.09,CCCc1nc2c(N)nc3ccccc3c2s1,"InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)",[C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][S][Ring1][=C],"2-propyl-[1,3]thiazolo[4,5-c]quinolin-4-amine",very large
+CHEMBL442956,0.78,OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4,"InChI=1S/C18H16N2O2/c21-18(22)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-1-3-7-11/h1-9,15-16,19-20H,10H2,(H,21,22)",[O][C][=Branch1][C][=O][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][Ring2][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-phenyl-2,3,4,9-tetrahydro-1h-pyrido[5,4-b]indole-3-carboxylic acid",small
+CHEMBL1624560,2.36,COc1cc(CNc2nc3ccccc3[nH]2)cc(OC)c1OC,"InChI=1S/C17H19N3O3/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-18-17-19-12-6-4-5-7-13(12)20-17/h4-9H,10H2,1-3H3,(H2,18,19,20)",[C][O][C][=C][C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C],"n-[(3,4,5-trimethoxyphenyl)methyl]-1h-benzimidazol-2-amine",large
+CHEMBL1547746,4.2,CCn1c2ccccc2c3cc(NC(=O)C(C)C)ccc13,"InChI=1S/C18H20N2O/c1-4-20-16-8-6-5-7-14(16)15-11-13(9-10-17(15)20)19-18(21)12(2)3/h5-12H,4H2,1-3H3,(H,19,21)",[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][N],n-(9-ethylcarbazol-3-yl)-2-methylpropanamide,very large
+CHEMBL1907763,2.9,COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]4CCCN(C)C4,"InChI=1S/C22H24ClFN4O2/c1-28-7-3-4-14(11-28)12-30-21-10-19-16(9-20(21)29-2)22(26-13-25-19)27-18-6-5-15(23)8-17(18)24/h5-6,8-10,13-14H,3-4,7,11-12H2,1-2H3,(H,25,26,27)/t14-/m1/s1",[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1],n-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3r)-1-methylpiperidin-3-yl]methoxy]quinazolin-4-amine,large
+CHEMBL1560812,2.17,Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3occc3,"InChI=1S/C16H18N2O4S/c1-13-4-6-14(7-5-13)23(20,21)18-10-8-17(9-11-18)16(19)15-3-2-12-22-15/h2-7,12H,8-11H2,1H3",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],furan-2-yl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone,large
+CHEMBL1586839,3.7,Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc23)cc1,"InChI=1S/C17H16ClNOS/c1-12-2-4-13(5-3-12)11-19-15-10-14(18)6-7-16(15)21-9-8-17(19)20/h2-7,10H,8-9,11H2,1H3",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],"7-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one",very large
+CHEMBL375166,1.07,CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)n[nH]c3C)c2C(=O)N4C[C@H](O)CO4,"InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][=N][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1],"6-[(3,5-dimethyl-1h-pyrazol-4-yl)methyl]-5-[(4s)-4-hydroxy1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[4,5-e]pyrimidine-2,4-dione",medium
+CHEMBL1442709,3.29,O=C1N(C(=Nc2c1cnn2c3ccccc3)c4occc4)c5ccccc5,InChI=1S/C21H14N4O2/c26-21-17-14-22-25(16-10-5-2-6-11-16)19(17)23-20(18-12-7-13-27-18)24(21)15-8-3-1-4-9-15/h1-14H,[O][=C][N][Branch2][Ring1][=C][C][=Branch2][Ring1][Ring1][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"6-furan-2-yl-1,5-di(phenyl)pyrazolo[4,5-e]pyrimidin-4-one",large
+CHEMBL2171020,3.51,Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)C4=CNC(=O)c5ccccc45)cc1Cl,"InChI=1S/C26H27Cl2N3O3/c27-23-6-5-19(15-24(23)28)34-18-9-13-30(14-10-18)17-7-11-31(12-8-17)26(33)22-16-29-25(32)21-4-2-1-3-20(21)22/h1-6,15-18H,7-14H2,(H,29,32)",[Cl][C][=C][C][=C][Branch2][Ring2][O][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][S][Cl],"4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2h-isoquinolin-1-one",very large
+CHEMBL1824044,0.87,COc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,"InChI=1S/C24H29N5O5/c1-32-18-3-5-20-19(12-18)29(23(31)15-34-20)11-10-28-8-6-16(7-9-28)25-13-17-2-4-21-24(26-17)27-22(30)14-33-21/h2-5,12,16,25H,6-11,13-15H2,1H3,(H,26,27,30)",[C][O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],"6-[[[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4h-pyrido[2,3-e][1,4]oxazin-3-one",small
+CHEMBL209522,2.37,Nc1ncnc2c1nc(Sc3nc4cccc(Cl)c4s3)n2CCO,"InChI=1S/C14H11ClN6OS2/c15-7-2-1-3-8-10(7)23-14(19-8)24-13-20-9-11(16)17-6-18-12(9)21(13)4-5-22/h1-3,6,22H,4-5H2,(H2,16,17,18)",[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][S][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][Ring1][S][C][C][O],"2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol",large
+CHEMBL1448915,2.18,Cc1ccccc1C(=O)N2CCN(CC2)c3ccccn3,"InChI=1S/C17H19N3O/c1-14-6-2-3-7-15(14)17(21)20-12-10-19(11-13-20)16-8-4-5-9-18-16/h2-9H,10-13H2,1H3",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],(2-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone,large
+CHEMBL11334,2.63,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C(C)C)NC(=O)OCc2ccccc2)C(=O)C(F)(F)F,"InChI=1S/C23H27F3N4O5/c1-13(2)18(19(32)23(24,25)26)29-17(31)11-30-20(14(3)4)27-10-16(21(30)33)28-22(34)35-12-15-8-6-5-7-9-15/h5-10,13-14,18H,11-12H2,1-4H3,(H,28,34)(H,29,31)",[C][C][Branch1][C][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][O][=C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"phenylmethyl n-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate",large
+CHEMBL71044,1.9,CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,"InChI=1S/C22H25N7O2S/c1-28(2)14-5-12-25-32(30,31)18-9-7-17(8-10-18)26-22-23-13-11-19(27-22)20-16-24-21-6-3-4-15-29(20)21/h3-4,6-11,13,15-16,25H,5,12,14H2,1-2H3,(H,23,26,27)",[C][N][Branch1][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],"n-(3-dimethylaminopropyl)-4-[(4-imidazo[3,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide",medium
+CHEMBL384304,2.08,COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)S(=O)(=O)C)nc2N,"InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][Ring1][P][N],"[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone",medium
+CHEMBL1526499,4.0,Clc1ccc(cc1)c2cn3ccccc3n2,InChI=1S/C13H9ClN2/c14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12/h1-9H,[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],"2-(4-chlorophenyl)imidazo[1,2-a]pyridine",very large
+CHEMBL1095,1.0,CCN1C(=O)NC(C1=O)c2ccccc2,"InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)",[C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"3-ethyl-5-phenylimidazolidine-2,4-dione",medium
+CHEMBL27006,3.6,FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c3ccccc3)cc(c1)C(F)(F)F,"InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][Ring1][C][O][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F],"(2s,3s)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine",very large
+CHEMBL226959,1.17,COC(=O)c1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1,"InChI=1S/C20H14ClN3O5/c1-29-20(28)11-4-2-10(3-5-11)9-24-19(27)15-16(18(26)23-24)22-14-8-12(21)6-7-13(14)17(15)25/h2-8H,9H2,1H3,(H,22,25)(H,23,26)",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],"methyl 4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate",medium
+CHEMBL1528704,1.25,CCN(CC)c1ncnc2c1ncn2Cc3c(Cl)cccc3Cl,"InChI=1S/C16H17Cl2N5/c1-3-22(4-2)15-14-16(20-9-19-15)23(10-21-14)8-11-12(17)6-5-7-13(11)18/h5-7,9-10H,3-4,8H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],"9-[(2,6-dichlorophenyl)methyl]-n,n-diethylpurin-6-amine",medium
+CHEMBL271703,2.89,C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)cnc13,"InChI=1S/C16H16F2N6OS/c1-8(6-25)21-14-13-15(22-11(19)5-20-13)24-16(23-14)26-7-9-3-2-4-10(17)12(9)18/h2-5,8,25H,6-7H2,1H3,(H3,19,21,22,23,24)/t8-/m1/s1",[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=N][C][Branch1][C][N][=C][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch1],"(2r)-2-[[7-amino-2-[(2,3-difluorophenyl)methylsulfanyl]pteridin-4-yl]amino]propan-1-ol",large
+CHEMBL259084,2.58,OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1,"InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)",[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=N][C][=C][C][N][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring1][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][#C],"4-[[9-chloro-7-(2,6-difluorophenyl)-5h-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid",large
+CHEMBL13923,1.74,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)N)C(=O)C(F)(F)F,"InChI=1S/C19H20F3N3O3/c1-11(2)16(17(27)19(20,21)22)24-15(26)10-25-14(9-8-13(23)18(25)28)12-6-4-3-5-7-12/h3-9,11,16H,10,23H2,1-2H3,(H,24,26)",[C][C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-(3-amino-2-oxo-6-phenylpyridin-1-yl)-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL1401353,3.0,Cc1cccc(NS(=O)(=O)c2cccc3nonc23)c1,"InChI=1S/C13H11N3O3S/c1-9-4-2-5-10(8-9)16-20(17,18)12-7-3-6-11-13(12)15-19-14-11/h2-8,16H,1H3",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][Ring1],"n-(3-methylphenyl)-2,1,3-benzoxadiazole-7-sulfonamide",large
+CHEMBL1731705,3.96,O=S(=O)(Nc1ccccc1c2ccccc2)c3ccccc3,"InChI=1S/C18H15NO2S/c20-22(21,16-11-5-2-6-12-16)19-18-14-8-7-13-17(18)15-9-3-1-4-10-15/h1-14,19H",[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-(2-phenylphenyl)benzenesulfonamide,very large
+CHEMBL70972,2.48,CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)O)c2ccccc2,"InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)",[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][Branch1][C][C][C][Ring1][=Branch2][=O][C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"7-phenyl-7-(2,4,5-trimethyl-3,6-dioxo-1-cyclohexa-1,4-dienyl)heptanoic acid",large
+CHEMBL554332,3.04,Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C=C5,"InChI=1S/C31H30F4N4O2/c32-26-6-1-23(2-7-26)30(24-3-10-28(40)36-18-24)37-29(41)17-21-11-14-38(15-12-21)19-22-13-16-39(20-22)27-8-4-25(5-9-27)31(33,34)35/h1-10,13,16,18,20-21,30H,11-12,14-15,17,19H2,(H,36,40)(H,37,41)",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=N][C][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1][C][=C][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch1],n-[(4-fluorophenyl)-(6-oxo-1h-pyridin-3-yl)methyl]-2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide,large
+CHEMBL226804,2.1,CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4oc5ccccc5c4,"InChI=1S/C21H14ClN3O4/c1-10(16-8-11-4-2-3-5-15(11)29-16)25-21(28)17-18(20(27)24-25)23-14-9-12(22)6-7-13(14)19(17)26/h2-10H,1H3,(H,23,26)(H,24,27)",[C][C][Branch2][Ring1][P][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],"2-[1-(1-benzofuran-2-yl)ethyl]-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione",large
+CHEMBL51257,2.81,CCCC(=O)Nc1ccc2c3ccccc3C(=O)C(=O)c2c1,"InChI=1S/C18H15NO3/c1-2-5-16(20)19-11-8-9-13-12-6-3-4-7-14(12)17(21)18(22)15(13)10-11/h3-4,6-10H,2,5H2,1H3,(H,19,20)",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S],"n-(9,10-dioxophenanthren-2-yl)butanamide",large
+CHEMBL787,3.45,CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3,"InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1",[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch1][S][S][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][\C][=C][\C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring1],"2-[1-[[(1r)-1-[3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
+2-[1-[[(1r)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid",very large
+CHEMBL101253,3.7,Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1,"InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)",[Cl][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],n-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine,very large
+CHEMBL1043,0.88,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2",[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],4-(4-aminophenyl)sulfonylaniline,small
+CHEMBL1294,2.21,COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][C][C@@H1][C][C][N][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],"(s)-[(4s,5r,7r)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol",large
+CHEMBL347645,0.3,NC(=O)Cc1ccccc1,"InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)",[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2-phenylacetamide,small
+CHEMBL1981679,0.64,CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5,"InChI=1S/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1",[C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][Ring1][C][=O][C@H1][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][P][Branch1][C][O][C][Ring2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1],"[(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate",small
+CHEMBL207584,3.58,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@H]4C(=O)N,"InChI=1S/C21H21ClFN5O2/c1-30-18-9-16-13(8-12(18)10-28-7-3-6-17(28)20(24)29)21(26-11-25-16)27-15-5-2-4-14(22)19(15)23/h2,4-5,8-9,11,17H,3,6-7,10H2,1H3,(H2,24,29)(H,25,26,27)/t17-/m0/s1",[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N],(2s)-1-[[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide,very large
+CHEMBL92401,0.33,CC(C)NNC(=O)c1ccncc1,"InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)",[C][C][Branch1][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],n'-propan-2-ylpyridine-4-carbohydrazide,small
+CHEMBL404609,2.42,NC(=O)Nc1sc(cc1C(=O)N)c2ccccc2,"InChI=1S/C12H11N3O2S/c13-10(16)8-6-9(7-4-2-1-3-5-7)18-11(8)15-12(14)17/h1-6H,(H2,13,16)(H3,14,15,17)",[N][C][=Branch1][C][=O][N][C][S][C][=Branch1][#Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(carbamoylamino)-5-phenylthiophene-3-carboxamide,large
+CHEMBL1625467,3.22,Nc1ccc(N=Nc2ccccc2)c(N)n1,"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)",[N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C],"3-phenyldiazenylpyridine-2,6-diamine",large
+CHEMBL1319232,2.1,Cc1ccc(cc1)N2NC(=O)c3cccnc23,"InChI=1S/C13H11N3O/c1-9-4-6-10(7-5-9)16-12-11(13(17)15-16)3-2-8-14-12/h2-8H,1H3,(H,15,17)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],"1-(4-methylphenyl)-2h-pyrazolo[5,4-b]pyridin-3-one",large
+CHEMBL36994,0.93,COc1ccc(cc1)C(=O)N2CCCC2=O,"InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O],1-(4-methoxybenzoyl)pyrrolidin-2-one,medium
+CHEMBL246533,2.5,Clc1cccc2[nH]ncc12,"InChI=1S/C7H5ClN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)",[Cl][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],4-chloro-1h-indazole,large
+CHEMBL1548889,1.97,Nc1ccc(Cl)c(c1)c2oc3cccnc3n2,"InChI=1S/C12H8ClN3O/c13-9-4-3-7(14)6-8(9)12-16-11-10(17-12)2-1-5-15-11/h1-6H,14H2",[N][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][=Branch2],"4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline",medium
+CHEMBL232656,1.91,C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc3ccc(Cl)cc3NC(=O)N,"InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1",[C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N],[5-chloro-2-[2-[(2r)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea,medium
+CHEMBL182266,2.8,CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)c4ccncc4,"InChI=1S/C27H31N3O/c1-29(27(31)24-12-17-28-18-13-24)25-14-19-30(20-15-25)21-16-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,17-18,25-26H,14-16,19-21H2,1H3",[C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],"n-[1-[3,3-di(phenyl)propyl]piperidin-4-yl]-n-methylpyridine-4-carboxamide",large
+CHEMBL1201295,3.57,Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(C)cc3)C(O)CNC(C)(C)C,"InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C],[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate,very large
+CHEMBL413742,3.66,CCCCC(CC)CNC(=O)c1ccc2c(c1)c(Cc3ccc(cc3OC)C(=O)NS(=O)(=O)c4ccccc4C)cn2C,"InChI=1S/C34H41N3O5S/c1-6-8-12-24(7-2)21-35-33(38)26-16-17-30-29(19-26)28(22-37(30)4)18-25-14-15-27(20-31(25)42-5)34(39)36-43(40,41)32-13-10-9-11-23(32)3/h9-11,13-17,19-20,22,24H,6-8,12,18,21H2,1-5H3,(H,35,38)(H,36,39)",[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring2][Ring1][N][C],n-(2-ethylhexyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide,very large
+CHEMBL198150,1.73,CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3",[C][C][N][Branch2][Ring2][N][C][C][C][N][Branch2][Ring1][S][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-ethyl-2-(4-methylsulfonylphenyl)-n-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide,medium
+CHEMBL210884,2.26,COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1,"InChI=1S/C15H17N5O3/c1-22-7-8-23-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)(H2,16,18,19)",[C][O][C][C][O][C][=N][C][Branch1][C][N][=C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][C],6-amino-2-(2-methoxyethoxy)-9-(phenylmethyl)-7h-purin-8-one,large
+CHEMBL605846,0.79,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1,"InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][N][C][=Branch1][C][=O][C][O][C][Ring1][N][=Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],"6-hydroxy-8-[(1r)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4h-1,4-benzoxazin-3-one",small
+CHEMBL424414,1.9,CC1=CC(=O)Nc2ccccc12,"InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)",[C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],4-methyl-1h-quinolin-2-one,medium
+CHEMBL402501,2.4,C[C@H](Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c5ccc(O)c(CO)c5,"InChI=1S/C30H40N2O4/c1-19(31-17-28(35)25-5-6-27(34)26(13-25)18-33)7-20-3-2-4-21(8-20)12-29(36)32-30-14-22-9-23(15-30)11-24(10-22)16-30/h2-6,8,13,19,22-24,28,31,33-35H,7,9-12,14-18H2,1H3,(H,32,36)/t19-,22?,23?,24?,28+,30?/m1/s1",[C][C@H1][Branch2][Ring2][Branch2][C][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2],n-(1-adamantyl)-2-[3-[(2r)-2-[[(2r)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide,large
+CHEMBL100913,0.95,Oc1ccc(cc1)c2ccc(cc2)C3(O)CN4CCC3CC4,"InChI=1S/C19H21NO2/c21-18-7-3-15(4-8-18)14-1-5-16(6-2-14)19(22)13-20-11-9-17(19)10-12-20/h1-8,17,21-22H,9-13H2",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1],8-[4-(4-hydroxyphenyl)phenyl]-1-azabicyclo[2.2.2]octan-8-ol,medium
+CHEMBL1598315,1.23,CNC(=O)c1snnc1c2ccccc2,"InChI=1S/C10H9N3OS/c1-11-10(14)9-8(12-13-15-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,14)",[C][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-methyl-4-phenylthiadiazole-5-carboxamide,medium
+CHEMBL226780,1.77,CC(C)(C)NC(=O)Nc1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,"InChI=1S/C23H22ClN5O4/c1-23(2,3)27-22(33)25-14-6-4-5-12(9-14)11-29-21(32)17-18(20(31)28-29)26-16-10-13(24)7-8-15(16)19(17)30/h4-10H,11H2,1-3H3,(H,26,30)(H,28,31)(H2,25,27,33)",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][=C][Ring2][Ring1][=Branch2],"1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea",medium
+CHEMBL587004,2.91,CN1CCN(CC1)c2nc(NCCNc3ccc(cc3)[N+](=O)[O-])c4ccccc4n2,"InChI=1S/C21H25N7O2/c1-26-12-14-27(15-13-26)21-24-19-5-3-2-4-18(19)20(25-21)23-11-10-22-16-6-8-17(9-7-16)28(29)30/h2-9,22H,10-15H2,1H3,(H,23,24,25)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],"n-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-n'-(4-nitrophenyl)ethane-1,2-diamine",large
+CHEMBL1221510,3.0,CC(C)CN1C(=O)NC(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCC4,"InChI=1S/C22H22F3N3O3S/c1-12(2)11-28-20-17(18(29)26-21(28)31)16(19(30)27-8-5-9-27)15(32-20)10-13-6-3-4-7-14(13)22(23,24)25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,26,29,31)",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][Ring1][Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2],"5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-e]pyrimidine-2,4-dione",large
+CHEMBL53966,3.21,O=C(COCc1ccccc1)Nc2ccc3c(c2)C(=O)C(=O)c4ccccc34,"InChI=1S/C23H17NO4/c25-21(14-28-13-15-6-2-1-3-7-15)24-16-10-11-18-17-8-4-5-9-19(17)22(26)23(27)20(18)12-16/h1-12H,13-14H2,(H,24,25)",[O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],"n-(9,10-dioxophenanthren-2-yl)-2-(phenylmethoxy)acetamide",large
+CHEMBL128,-0.96,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,"InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][=C],1-[3-(2-dimethylaminoethyl)-1h-indol-5-yl]-n-methylmethanesulfonamide,very small
+CHEMBL380947,3.37,CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,"InChI=1S/C16H17F2N5OS2/c1-16(2,7-24)23-13-11-12(20-14(19)26-11)21-15(22-13)25-6-8-4-3-5-9(17)10(8)18/h3-5,24H,6-7H2,1-2H3,(H3,19,20,21,22,23)",[C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],"2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[5,4-e]pyrimidin-7-yl]amino]-2-methylpropan-1-ol",very large
+CHEMBL117,3.83,Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3,"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"5,7-dihydroxy-2-phenylchromen-4-one",very large
+CHEMBL377136,2.2,O=C(Nc1ccccn1)c2ccccc2,"InChI=1S/C12H10N2O/c15-12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11/h1-9H,(H,13,14,15)",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-pyridin-2-ylbenzamide,large
+CHEMBL361546,1.44,ON1C(=O)N(CC2COc3ccccc3O2)c4ccsc4C1=O,"InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2",[O][N][C][=Branch1][C][=O][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1][=O],"1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-hydroxythieno[2,3-e]pyrimidine-2,4-dione",medium
+CHEMBL1644331,3.92,S(c1ccccc1)c2ccc3ccccc3n2,InChI=1S/C15H11NS/c1-2-7-13(8-3-1)17-15-11-10-12-6-4-5-9-14(12)16-15/h1-11H,[S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],2-phenylsulfanylquinoline,very large
+CHEMBL452791,2.21,COCCOCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,"InChI=1S/C17H21N3O5S/c1-23-6-7-24-8-9-25-12-4-2-11(3-5-12)14-10-13(15(18)21)16(26-14)20-17(19)22/h2-5,10H,6-9H2,1H3,(H2,18,21)(H3,19,20,22)",[C][O][C][C][O][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N],2-(carbamoylamino)-5-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]thiophene-3-carboxamide,large
+CHEMBL36,2.31,CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine",large
+CHEMBL190243,1.64,C[C@@H](C(=O)NCCN1CCCC1)c2ccc(OS(=O)(=O)C(F)(F)F)cc2,"InChI=1S/C16H21F3N2O4S/c1-12(15(22)20-8-11-21-9-2-3-10-21)13-4-6-14(7-5-13)25-26(23,24)16(17,18)19/h4-7,12H,2-3,8-11H2,1H3,(H,20,22)/t12-/m1/s1",[C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C],[4-[(2r)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate,medium
+CHEMBL1532611,2.71,Nc1ccc(OCCc2ccccc2)cc1,"InChI=1S/C14H15NO/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11,15H2",[N][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],4-(2-phenylethoxy)aniline,large
+CHEMBL1164184,3.3,Fc1cnc(NC(=O)C(CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4)s1,"InChI=1S/C20H23FN2O4S2/c21-18-12-22-20(28-18)23-19(24)17(11-13-7-9-27-10-8-13)14-1-3-15(4-2-14)29(25,26)16-5-6-16/h1-4,12-13,16-17H,5-11H2,(H,22,23,24)",[F][C][=C][N][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring2][Ring1][N],"2-(4-cyclopropylsulfonylphenyl)-n-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide",large
+CHEMBL507722,2.13,CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NC4CCN(C)CC4)ncc2F,"InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-14-21(32)22-20(25)13-27-24(30-22)29-18-7-5-17(6-8-18)23(33)28-19-9-11-31(4)12-10-19/h5-8,13-15,19H,9-12H2,1-4H3,(H,28,33)(H,27,29,30)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][#Branch1][F],4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-n-(1-methylpiperidin-4-yl)benzamide,large
+CHEMBL138649,3.6,Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3,"InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H",[O][C][=C][C][=C][O][C][=Branch1][N][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],6-hydroxy-2-phenylchromen-4-one,very large
+CHEMBL275455,2.32,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F,"InChI=1S/C19H18F6N4O5S/c1-9(2)13(14(31)19(23,24)25)28-12(30)7-29-15(11-4-3-5-35-11)26-6-10(16(29)32)27-17(33)34-8-18(20,21)22/h3-6,9,13H,7-8H2,1-2H3,(H,27,33)(H,28,30)",[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2,2,2-trifluoroethyl n-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate",large
+CHEMBL1084863,2.86,NS(=O)(=O)c1ccc(Nc2nccc(n2)c3ccccc3)cc1,"InChI=1S/C16H14N4O2S/c17-23(21,22)14-8-6-13(7-9-14)19-16-18-11-10-15(20-16)12-4-2-1-3-5-12/h1-11H,(H2,17,21,22)(H,18,19,20)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],4-[(4-phenylpyrimidin-2-yl)amino]benzenesulfonamide,large
+CHEMBL1180725,0.2,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,"InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1",[C][C][Branch1][C][C][N+1][Branch1][C][C][Branch2][Ring1][N][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][C][C],methyl-di(propan-2-yl)-[2-(9h-xanthene-9-carbonyloxy)ethyl]azanium,small
+CHEMBL1079486,2.0,CC1CC(NC(=O)C)c2ccccc2N1C(=O)c3ccccc3,"InChI=1S/C19H20N2O2/c1-13-12-17(20-14(2)22)16-10-6-7-11-18(16)21(13)19(23)15-8-4-3-5-9-15/h3-11,13,17H,12H2,1-2H3,(H,20,22)",[C][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-[1-(benzoyl)-2-methyl-3,4-dihydro-2h-quinolin-4-yl]acetamide",medium
+CHEMBL151445,0.4,OCC(O)CN1CCN(CC1)c2ccccc2,"InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2",[O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"3-(4-phenylpiperazin-1-yl)propane-1,2-diol",small
+CHEMBL561652,2.63,C[C@@H](CO)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3,"InChI=1S/C20H20N2O6S2/c1-13(12-23)27-16-9-14(19(24)22-20-21-7-8-29-20)10-17(11-16)28-15-3-5-18(6-4-15)30(2,25)26/h3-11,13,23H,12H2,1-2H3,(H,21,22,24)/t13-/m0/s1",[C][C@@H1][Branch1][Ring1][C][O][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch1][Ring2][=C][Ring1][P][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"3-[(2s)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-n-(1,3-thiazol-2-yl)benzamide",large
+CHEMBL1313395,3.66,Cc1sc2ncnc(N3CCN(CC3)c4ncccn4)c2c1C,"InChI=1S/C16H18N6S/c1-11-12(2)23-15-13(11)14(19-10-20-15)21-6-8-22(9-7-21)16-17-4-3-5-18-16/h3-5,10H,6-9H2,1-2H3",[C][C][S][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C],"5,6-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine",very large
+CHEMBL2206523,3.64,CN1CC(c2ccc(Cl)cc2)c3ccccc3C1,"InChI=1S/C16H16ClN/c1-18-10-13-4-2-3-5-15(13)16(11-18)12-6-8-14(17)9-7-12/h2-9,16H,10-11H2,1H3",[C][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],"4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1h-isoquinoline",very large
+CHEMBL1892245,-1.31,OC(=O)CSc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2S/c12-10(13)6-14-9-5-11-8-4-2-1-3-7(8)9/h1-5,11H,6H2,(H,12,13)",[O][C][=Branch1][C][=O][C][S][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2-(1h-indol-3-ylsulfanyl)acetic acid,very small
+CHEMBL661,1.98,Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12,"InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3",[C][C][=N][N][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][Ring2][Ring1][C],"8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine",medium
+CHEMBL1236772,2.91,CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1,"InChI=1S/C18H16N6O2S/c1-27(25,26)13-5-2-4-12(10-13)21-18-19-9-8-17(23-18)22-15-6-3-7-16-14(15)11-20-24-16/h2-11H,1H3,(H,20,24)(H2,19,21,22,23)",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],"n'-(1h-indazol-4-yl)-n-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine",large
+CHEMBL2178579,2.6,Oc1c(NC(=O)Nc2cccc(F)c2Cl)ccc(Cl)c1S(=O)(=O)N3CCNCC3,"InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)",[O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1],3-(2-chloro-3-fluorophenyl)-1-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)urea,large
+CHEMBL1194608,0.53,CN1CCC(=CC1)c2cccc(O)c2,"InChI=1S/C12H15NO/c1-13-7-5-10(6-8-13)11-3-2-4-12(14)9-11/h2-5,9,14H,6-8H2,1H3",[C][N][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],"3-(1-methyl-3,6-dihydro-2h-pyridin-4-yl)phenol",small
+CHEMBL267744,-0.84,OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,"InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)",[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=C][Cl],"2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid",very small
+CHEMBL1201016,1.7,COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C,"InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1",[C][O][C][C][=C][Branch2][Ring2][#Branch1][N][C@H1][Branch1][Branch1][S][C][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][\C][=Branch1][Ring2][=N][/O][C][\C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C],"1-propan-2-yloxycarbonyloxyethyl (6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",medium
+CHEMBL932,3.97,OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,"InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2",[O][C][C][N][Branch1][Ring2][C][C][O][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][Branch2][Ring1][Ring2][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][O],"2-[[2-(bis(2-hydroxyethyl)amino)-4,8-di(piperidin-1-yl)pyrimido[6,5-e]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol",very large
+CHEMBL1123,3.72,CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,"InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate,very large
+CHEMBL73189,2.7,Cc1nc2ccccn2c1c3ccnc(Nc4cccc(Cl)c4)n3,"InChI=1S/C18H14ClN5/c1-12-17(24-10-3-2-7-16(24)21-12)15-8-9-20-18(23-15)22-14-6-4-5-13(19)11-14/h2-11H,1H3,(H,20,22,23)",[C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C],"n-(3-chlorophenyl)-4-(2-methylimidazo[3,2-a]pyridin-3-yl)pyrimidin-2-amine",large
+CHEMBL186526,2.65,CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2,"InChI=1S/C23H23N3O3/c1-15-7-10-18(24-23(29)17-5-4-6-19(13-17)26(2)3)14-21(15)25-22(28)16-8-11-20(27)12-9-16/h4-14,27H,1-3H3,(H,24,29)(H,25,28)",[C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][P],3-dimethylamino-n-[3-[(4-hydroxybenzoyl)amino]-4-methylphenyl]benzamide,large
+CHEMBL31815,3.7,Cc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1,"InChI=1S/C18H16N4O/c1-3-17(23)21-14-7-8-16-15(10-14)18(20-11-19-16)22-13-6-4-5-12(2)9-13/h3-11H,1H2,2H3,(H,21,23)(H,19,20,22)",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][=N][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Ring1][#C][Ring1][O][=C][Ring2][Ring1][=Branch1],n-[4-[(3-methylphenyl)amino]quinazolin-6-yl]prop-2-enamide,very large
+CHEMBL502,2.41,COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3",[C][O][C][=C][C][C][C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C],"5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one",large
+CHEMBL1287853,2.11,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)S(=O)(=O)NC(C)(C)C,"InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)",[C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],n-tert-butyl-3-[[5-methyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide,large
+CHEMBL247471,3.1,C[C@@H](N(c1cc(F)ccc1F)S(=O)(=O)c2ccc(Cl)cc2)c3ccc(F)cc3CCCC(=O)O,"InChI=1S/C24H21ClF3NO4S/c1-15(21-11-7-18(26)13-16(21)3-2-4-24(30)31)29(23-14-19(27)8-12-22(23)28)34(32,33)20-9-5-17(25)6-10-20/h5-15H,2-4H2,1H3,(H,30,31)/t15-/m1/s1",[C][C@@H1][Branch2][Ring2][C][N][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][=Branch1][C][=O][O],"4-[2-[(1r)-1-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)amino]ethyl]-5-fluorophenyl]butanoic acid",large
+CHEMBL1699517,1.07,Cc1nc(CS(=O)(=O)c2ccccc2)cc(n1)N3CCOCC3,"InChI=1S/C16H19N3O3S/c1-13-17-14(11-16(18-13)19-7-9-22-10-8-19)12-23(20,21)15-5-3-2-4-6-15/h2-6,11H,7-10,12H2,1H3",[C][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1],2-methyl-4-morpholin-4-yl-6-(phenylsulfonylmethyl)pyrimidine,medium
+CHEMBL23,1.99,COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C,"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Ring1][P][O][C][=Branch1][C][=O][C],"[(2s,3s)-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate",medium
+CHEMBL168634,0.05,Cc1ccc(cc1)S(=O)(=O)N2N=Cc3ccccc3B2O,"InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Ring1][#Branch2][O],"1-hydroxy-2-(4-methylphenyl)sulfonyl-2,3,1-benzodiazaborinine",small
+CHEMBL260374,2.3,S=C(NC1CCCCC1)N2CCC(CC2)c3cnc[nH]3,"InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)",[S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][N][=C][NH1][Ring1][Branch1],n-cyclohexyl-4-(3h-imidazol-4-yl)piperidine-1-carbothioamide,large
+CHEMBL50608,2.2,Nc1cc(nc2ccccc12)c3ccccc3,"InChI=1S/C15H12N2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H2,16,17)",[N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-phenylquinolin-4-amine,large
+CHEMBL591931,1.27,NC(=N)c1cc2c(cccc2s1)c3ccccc3,"InChI=1S/C15H12N2S/c16-15(17)14-9-12-11(7-4-8-13(12)18-14)10-5-2-1-3-6-10/h1-9H,(H3,16,17)",[N][C][=Branch1][C][=N][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],4-phenyl-1-benzothiophene-2-carboximidamide,medium
+CHEMBL376291,3.1,Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1,"InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2",[Cl][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C],"1-[(4-chlorophenyl)methyl]indole-2,3-dione",large
+CHEMBL1689122,0.69,CC1CN(CCN1Cc2cc(Cl)ccc2OCC(=O)O)S(=O)(=O)c3ccccc3,"InChI=1S/C20H23ClN2O5S/c1-15-12-23(29(26,27)18-5-3-2-4-6-18)10-9-22(15)13-16-11-17(21)7-8-19(16)28-14-20(24)25/h2-8,11,15H,9-10,12-14H2,1H3,(H,24,25)",[C][C][C][N][Branch2][Ring1][=Branch2][C][C][N][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[4-chloro-2-[(2-methyl-4-phenylsulfonylpiperazin-1-yl)methyl]phenoxy]acetic acid,small
+CHEMBL92840,2.15,CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccncc2)C(F)(F)F,"InChI=1S/C15H13F3N2O4S/c1-14(22,15(16,17)18)13(21)20-10-2-4-11(5-3-10)25(23,24)12-6-8-19-9-7-12/h2-9,22H,1H3,(H,20,21)",[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"3,3,3-trifluoro-2-hydroxy-2-methyl-n-(4-pyridin-4-ylsulfonylphenyl)propanamide",large
+CHEMBL360227,2.4,CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c3c1cc(cc3C(F)(F)F)C(=O)N,"InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-15(22(24,25)26)18(17)21(32,20(29)31)14-7-5-6-8-16(14)23/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30)/t21-/m1/s1",[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N],(3s)-3-(2-chlorophenyl)-1-(2-diethylaminoethyl)-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carboxamide,large
+CHEMBL177611,0.6,Clc1ccc(cc1)C(=O)N[C@H]2CN3CCC2CC3,"InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1",[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1],n-[(8r)-1-azabicyclo[2.2.2]octan-8-yl]-4-chlorobenzamide,small
+CHEMBL1320527,1.91,CC1=C(OCc2ccc(F)cc2)C(=O)C=CO1,"InChI=1S/C13H11FO3/c1-9-13(12(15)6-7-16-9)17-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3",[C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][O][Ring1][S],3-[(4-fluorophenyl)methoxy]-2-methylpyran-4-one,medium
+CHEMBL1414985,2.96,Clc1ccc(cc1)C(=O)Cc2ccccn2,"InChI=1S/C13H10ClNO/c14-11-6-4-10(5-7-11)13(16)9-12-3-1-2-8-15-12/h1-8H,9H2",[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],1-(4-chlorophenyl)-2-pyridin-2-ylethanone,large
+CHEMBL6800,1.9,COc1nc(Br)cnc1NS(=O)(=O)c2cccc3c(cccc23)N(C)C,"InChI=1S/C17H17BrN4O3S/c1-22(2)13-8-4-7-12-11(13)6-5-9-14(12)26(23,24)21-16-17(25-3)20-15(18)10-19-16/h4-10H,1-3H3,(H,19,21)",[C][O][C][=N][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C],n-(5-bromo-3-methoxypyrazin-2-yl)-5-dimethylaminonaphthalene-1-sulfonamide,medium
+CHEMBL1364572,2.91,NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N,"InChI=1S/C14H12N4OS/c15-11-10-9(18-8-4-2-1-3-5-8)6-7-17-14(10)20-12(11)13(16)19/h1-7H,15H2,(H2,16,19)(H,17,18)",[N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Ring1][S][N],"3-amino-4-(phenylamino)thieno[5,4-b]pyridine-2-carboxamide",large
+CHEMBL1201117,0.36,COc1ccccc1OCC(O)COC(=O)N,"InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][N],[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate,small
+CHEMBL388525,3.39,Oc1cc(O)c2C(=O)c3ccccc3Oc2c1,"InChI=1S/C13H8O4/c14-7-5-9(15)12-11(6-7)17-10-4-2-1-3-8(10)13(12)16/h1-6,14-15H",[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][S],"1,3-dihydroxyxanthen-9-one",very large
+CHEMBL1255840,-0.27,CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(=O)O,"InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1",[C][C][Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O],"(4s)-4-amino-5-[(4,4-dimethylcyclohexyl)amino]-5-oxopentanoic acid",small
+CHEMBL61593,2.12,NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C3CC4CC3C=C4)cc1Cl,"InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][Branch1][=Branch2][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Cl],"3-(6-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2h-benzo[e][1,2,4]thiadiazine-7-sulfonamide",large
+CHEMBL1822878,4.3,Oc1ccc(Br)c2ccccc12,"InChI=1S/C10H7BrO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H",[O][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],4-bromonaphthalen-1-ol,very large
+CHEMBL1778622,1.54,CCSc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,"InChI=1S/C17H15F3O3S/c1-2-24-13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)23-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22)",[C][C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],2-[2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid,medium
+CHEMBL1886566,2.38,COc1ccc(CN2C(=O)CCC2(C)C(=O)NC3CCCCC3)c(OC)c1,"InChI=1S/C21H30N2O4/c1-21(20(25)22-16-7-5-4-6-8-16)12-11-19(24)23(21)14-15-9-10-17(26-2)13-18(15)27-3/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,22,25)",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],"n-cyclohexyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide",large
+CHEMBL51583,3.1,O=C1C(=O)c2cc(ccc2c3ccccc13)c4ccsc4,InChI=1S/C18H10O2S/c19-17-15-4-2-1-3-13(15)14-6-5-11(9-16(14)18(17)20)12-7-8-21-10-12/h1-10H,[O][=C][C][=Branch1][C][=O][C][=C][C][=Branch1][S][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1],"2-thiophen-3-ylphenanthrene-9,10-dione",large
+CHEMBL101311,2.9,CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1,"InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],"1-[4-[[4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylaminopropan-2-ol",large
+CHEMBL855,1.88,Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3,"InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][\C][=Branch1][#Branch2][=C][/C][N][C][C][C][C][Ring1][Branch1][\C][=C][C][=C][C][=N][Ring1][=Branch1],2-[(e)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine,medium
+CHEMBL559078,2.41,CCCCC(CC)CNC(=O)c1cc(ccc1Cl)N2N=CC(=O)NC2=O,"InChI=1S/C18H23ClN4O3/c1-3-5-6-12(4-2)10-20-17(25)14-9-13(7-8-15(14)19)23-18(26)22-16(24)11-21-23/h7-9,11-12H,3-6,10H2,1-2H3,(H,20,25)(H,22,24,26)",[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],"2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-n-(2-ethylhexyl)benzamide",large
+CHEMBL1917440,0.03,Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)c4cnccn4,"InChI=1S/C21H16ClN3O2S/c1-13-21(28-15-7-5-14(22)6-8-15)20-16(17-11-23-9-10-24-17)3-2-4-18(20)25(13)12-19(26)27/h2-11H,12H2,1H3,(H,26,27)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][S][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][O][C][=C][N][=C][C][=N][Ring1][=Branch1],2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-pyrazin-2-ylindol-1-yl]acetic acid,small
+CHEMBL502684,0.2,C(Oc1ccccc1)C2CNCCO2,"InChI=1S/C11H15NO2/c1-2-4-10(5-3-1)14-9-11-8-12-6-7-13-11/h1-5,11-12H,6-9H2",[C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][O][Ring1][=Branch1],2-(phenoxymethyl)morpholine,small
+CHEMBL535,2.26,CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c1C,"InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-",[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][\-Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C],"n-(2-diethylaminoethyl)-5-[(z)-(5-fluoro-2-oxo-1h-indol-3-ylidene)methyl]-2,4-dimethyl-1h-pyrrole-3-carboxamide",large
+CHEMBL2171033,1.5,Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4ccccc4)cc1Cl,"InChI=1S/C23H27Cl2N3O4S/c24-21-7-6-19(16-22(21)25)32-18-10-14-27(15-11-18)17-8-12-28(13-9-17)23(29)26-33(30,31)20-4-2-1-3-5-20/h1-7,16-18H,8-15H2,(H,26,29)",[Cl][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Cl],"4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-n-phenylsulfonylpiperidine-1-carboxamide",medium
+CHEMBL490,1.78,Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][O][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],"(3s,4r)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine",medium
+CHEMBL183425,3.81,CN1CCN(CCCOc2ccc(cc2)c3onc(c3)c4ccc(F)cc4)CC1,"InChI=1S/C23H26FN3O2/c1-26-12-14-27(15-13-26)11-2-16-28-21-9-5-19(6-10-21)23-17-22(25-29-23)18-3-7-20(24)8-4-18/h3-10,17H,2,11-16H2,1H3",[C][N][C][C][N][Branch2][Ring2][Ring1][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][N][=C][Branch1][Ring2][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][N],"1-[3-[4-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]phenoxy]propyl]-4-methylpiperazine",very large
+CHEMBL93124,3.5,CNc1ccc(cc1)c2nc3ccc(O)cc3s2,"InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3",[C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],"2-(4-methylaminophenyl)-1,3-benzothiazol-6-ol",very large
+CHEMBL436381,1.97,CN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2,"InChI=1S/C14H16FN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],(5-fluoro-1h-indol-2-yl)-(4-methylpiperazin-1-yl)methanone,medium
+CHEMBL228761,2.21,O=C1C2CCC(N2)C(=O)N1Cc3ccccc3,"InChI=1S/C13H14N2O2/c16-12-10-6-7-11(14-10)13(17)15(12)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2",[O][=C][C][C][C][C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"3-(phenylmethyl)-3,8-diazabicyclo[3.2.1]octane-2,4-dione",large
+CHEMBL810,-1.08,CN1N=Nc2c(ncn2C1=O)C(=O)N,"InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)",[C][N][N][=N][C][=C][Branch1][#Branch2][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][N],"3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide",very small
+CHEMBL1430414,2.35,Fc1cc2[nH]cnc2cc1Cl,"InChI=1S/C7H4ClFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)",[F][C][=C][C][NH1][C][=N][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][Cl],5-chloro-6-fluoro-1h-benzimidazole,large
+CHEMBL341324,1.67,CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,"InChI=1S/C16H20ClN3O3S2/c1-4-20(5-2)15(21)9-12-10-24-16(18-12)19-25(22,23)14-8-6-7-13(17)11(14)3/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][P],"2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-n,n-diethylacetamide",medium
+CHEMBL214637,2.19,CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1,"InChI=1S/C27H31F2N7O3/c1-2-9-36(11-12-37)10-4-13-39-19-7-8-20-23(16-19)30-17-31-27(20)33-24-14-18(34-35-24)15-25(38)32-22-6-3-5-21(28)26(22)29/h3,5-8,14,16-17,37H,2,4,9-13,15H2,1H3,(H,32,38)(H2,30,31,33,34,35)",[C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=N][C][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],"n-(2,3-difluorophenyl)-2-[5-[[7-[3-(2-hydroxyethyl-propylamino)propoxy]quinazolin-4-yl]amino]-2h-pyrazol-3-yl]acetamide",large
+CHEMBL1531981,1.63,Cc1oc(cc1C(=O)Nc2cccc(c2)C(=O)O)c3ccccc3,"InChI=1S/C19H15NO4/c1-12-16(11-17(24-12)13-6-3-2-4-7-13)18(21)20-15-9-5-8-14(10-15)19(22)23/h2-11H,1H3,(H,20,21)(H,22,23)",[C][C][O][C][=Branch2][Ring1][=Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3-[(2-methyl-5-phenylfuran-3-carbonyl)amino]benzoic acid,medium
+CHEMBL168073,2.63,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1,"InChI=1S/C14H19F3N2O4S/c1-4-19(5-2)24(22,23)11-8-6-10(7-9-11)18-12(20)13(3,21)14(15,16)17/h6-9,21H,4-5H2,1-3H3,(H,18,20)",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],"n-[4-(diethylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide",large
+CHEMBL380130,3.8,COc1ccc2NC(=O)C(NC(=O)c3ccccc3OC)N=C(c4ccccc4)c2c1,"InChI=1S/C24H21N3O4/c1-30-16-12-13-19-18(14-16)21(15-8-4-3-5-9-15)26-22(24(29)25-19)27-23(28)17-10-6-7-11-20(17)31-2/h3-14,22H,1-2H3,(H,25,29)(H,27,28)",[C][O][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],"2-methoxy-n-(7-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide",very large
+CHEMBL389792,2.87,CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,"InChI=1S/C16H17F2N5O2S2/c1-16(6-24,7-25)23-13-11-12(20-14(19)27-11)21-15(22-13)26-5-8-3-2-4-9(17)10(8)18/h2-4,24-25H,5-7H2,1H3,(H3,19,20,21,22,23)",[C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],"2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[5,4-e]pyrimidin-7-yl]amino]-2-methylpropane-1,3-diol",large
+CHEMBL48190,1.54,COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,"InChI=1S/C20H25NO6/c1-24-20(23)15-27-19-9-7-18(8-10-19)25-12-11-21-13-16(22)14-26-17-5-3-2-4-6-17/h2-10,16,21-22H,11-15H2,1H3",[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],methyl 2-[4-[2-[[2-hydroxy-3-(phenoxy)propyl]amino]ethoxy]phenoxy]acetate,medium
+CHEMBL51478,2.89,COc1ccnc(CSc2nc3ccccc3[nH]2)c1,"InChI=1S/C14H13N3OS/c1-18-11-6-7-15-10(8-11)9-19-14-16-12-4-2-3-5-13(12)17-14/h2-8H,9H2,1H3,(H,16,17)",[C][O][C][=C][C][=N][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][P],2-[(4-methoxypyridin-2-yl)methylsulfanyl]-1h-benzimidazole,large
+CHEMBL308538,-1.2,Fc1ncccc1OC[C@@H]2CCN2,"InChI=1S/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2/t7-/m0/s1",[F][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][N][Ring1][Ring2],3-[[(2s)-azetidin-2-yl]methoxy]-2-fluoropyridine,very small
+CHEMBL1306424,3.6,Cc1ccnc(NCc2ccc(Cl)cc2)c1,"InChI=1S/C13H13ClN2/c1-10-6-7-15-13(8-10)16-9-11-2-4-12(14)5-3-11/h2-8H,9H2,1H3,(H,15,16)",[C][C][=C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C],n-[(4-chlorophenyl)methyl]-4-methylpyridin-2-amine,very large
+CHEMBL215275,2.12,CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC,"InChI=1S/C27H32FN7O4/c1-3-35(9-10-36)8-5-11-39-24-16-22-21(15-23(24)38-2)27(30-17-29-22)32-25-13-20(33-34-25)14-26(37)31-19-7-4-6-18(28)12-19/h4,6-7,12-13,15-17,36H,3,5,8-11,14H2,1-2H3,(H,31,37)(H2,29,30,32,33,34)",[C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=N][N][C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][S][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C],2-[5-[[7-[3-(ethyl-(2-hydroxyethyl)amino)propoxy]-6-methoxyquinazolin-4-yl]amino]-2h-pyrazol-3-yl]-n-(3-fluorophenyl)acetamide,large
+CHEMBL211265,2.46,Nc1nc(N)c(c(COCc2ccccc2)n1)c3ccc(NC(=O)C4CC4)cc3,"InChI=1S/C22H23N5O2/c23-20-19(15-8-10-17(11-9-15)25-21(28)16-6-7-16)18(26-22(24)27-20)13-29-12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2,(H,25,28)(H4,23,24,26,27)",[N][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][C][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N],"n-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide",large
+CHEMBL2171215,2.13,Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)Cc4ccccc4)cc1Cl,"InChI=1S/C24H29Cl2N3O4S/c25-22-7-6-21(16-23(22)26)33-20-10-14-28(15-11-20)19-8-12-29(13-9-19)24(30)27-34(31,32)17-18-4-2-1-3-5-18/h1-7,16,19-20H,8-15,17H2,(H,27,30)",[Cl][C][=C][C][=C][Branch2][Ring2][O][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S][Cl],"4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-n-(phenylmethylsulfonyl)piperidine-1-carboxamide",large
+CHEMBL459219,1.21,CSc1nc(C(=O)N)c(N)s1,"InChI=1S/C5H7N3OS2/c1-10-5-8-2(3(6)9)4(7)11-5/h7H2,1H3,(H2,6,9)",[C][S][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][S][Ring1][=Branch2],"5-amino-2-methylsulfanyl-1,3-thiazole-4-carboxamide",medium
+CHEMBL2068817,3.0,COc1ccccc1CN(C(=O)C)c2cnccc2Oc3ccccc3,"InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],n-[(2-methoxyphenyl)methyl]-n-[4-(phenoxy)pyridin-3-yl]acetamide,large
+CHEMBL14474,2.09,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,[C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],quinoline,medium
+CHEMBL384684,3.1,C[C@H](NC1=NC(=O)[C@@](C)(S1)C(F)(F)F)c2ccccc2F,"InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12+/m0/s1",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][Ring2][S][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F],"(5r)-2-[[(1s)-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one",large
+CHEMBL147507,0.6,C[C@@H](N)COc1c(C)cccc1C,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1",[C][C@@H1][Branch1][C][N][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],"(2r)-1-(2,6-dimethylphenoxy)propan-2-amine",small
+CHEMBL93484,-0.8,CC1N=C(N)N=C(N)N1c2ccc(Cl)cc2,"InChI=1S/C10H12ClN5/c1-6-14-9(12)15-10(13)16(6)8-4-2-7(11)3-5-8/h2-6H,1H3,(H4,12,13,14,15)",[C][C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"1-(4-chlorophenyl)-6-methyl-6h-1,3,5-triazine-2,4-diamine",very small
+CHEMBL1213082,2.6,Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45,"InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][P][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch2][Ring1][#Branch1],2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one,large
+CHEMBL578723,1.0,COc1ccc2nc3ccccc3c(N)c2c1,"InChI=1S/C14H12N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H2,15,16)",[C][O][C][=C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring1][O][=C][Ring1][#C],2-methoxyacridin-9-amine,medium
+CHEMBL214350,1.27,Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)C(F)(F)F,"InChI=1S/C22H17F3N2O2/c1-12-6-7-18-16(10-12)20(13(2)27(18)11-19(28)29)14-8-9-26-21-15(14)4-3-5-17(21)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid",medium
+CHEMBL960,3.9,Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F,"InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)",[C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"5-methyl-n-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide",very large
+CHEMBL413558,3.12,COc1ccc(cc1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,"InChI=1S/C25H27N3O4/c1-16-9-11-19(26-24(29)17-7-6-8-20(13-17)28(2)3)15-21(16)27-25(30)18-10-12-22(31-4)23(14-18)32-5/h6-15H,1-5H3,(H,26,29)(H,27,30)",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][C],"n-[5-[(3-dimethylaminobenzoyl)amino]-2-methylphenyl]-3,4-dimethoxybenzamide",large
+CHEMBL1770733,1.91,Nc1cc(ncn1)c2ccccc2,"InChI=1S/C10H9N3/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)",[N][C][=C][C][=Branch1][=Branch1][=N][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],6-phenylpyrimidin-4-amine,medium
+CHEMBL443,-0.56,Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",[C][C][O][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Ring1][S],"4-amino-n-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide",very small
+CHEMBL388337,2.0,Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cc5ccccc5s4)C3=O,"InChI=1S/C20H12ClN3O3S/c21-11-5-6-13-14(8-11)22-17-16(18(13)25)20(27)24(23-19(17)26)9-12-7-10-3-1-2-4-15(10)28-12/h1-8H,9H2,(H,22,25)(H,23,26)",[Cl][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][N][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O],"2-(1-benzothiophen-2-ylmethyl)-7-chloro-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione",medium
+CHEMBL1214827,2.5,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,"InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3",[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring1][P][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch2][O],"(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone",large
+CHEMBL20403,3.52,COC1(CCOCC1)c2cc(F)cc(OCc3ccc4N(C)C(=O)C=Cc4c3)c2,"InChI=1S/C23H24FNO4/c1-25-21-5-3-16(11-17(21)4-6-22(25)26)15-29-20-13-18(12-19(24)14-20)23(27-2)7-9-28-10-8-23/h3-6,11-14H,7-10,15H2,1-2H3",[C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][Branch1],6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one,very large
+CHEMBL1650697,1.79,C[C@H](Nc1ncc(F)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3,"InChI=1S/C14H14F2N8/c1-7-3-11(24-23-7)21-13-10(16)6-19-14(22-13)20-8(2)12-17-4-9(15)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=N][C][=C][Branch1][C][F][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],"5-fluoro-n-[(1s)-1-(5-fluoropyrimidin-2-yl)ethyl]-n'-(5-methyl-1h-pyrazol-3-yl)pyrimidine-2,4-diamine",medium
+CHEMBL102726,3.21,C(Nc1ncnc2ccccc12)c3ccccc3,"InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)",[C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-(phenylmethyl)quinazolin-4-amine,large
+CHEMBL1704514,2.47,CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCc4ccccc4C3,"InChI=1S/C20H18N2O3/c1-13(22-19(24)16-8-4-5-9-17(16)20(22)25)18(23)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3",[C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],"2-[1-(3,4-dihydro-1h-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione",large
+CHEMBL1472545,3.2,Nc1ccc(cc1)C2(CCCCC2)c3ccc(N)cc3,"InChI=1S/C18H22N2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11H,1-3,12-13,19-20H2",[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],4-[1-(4-aminophenyl)cyclohexyl]aniline,large
+CHEMBL1096435,3.86,CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3,"InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"(2r)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-n-(1,3-thiazol-2-yl)propanamide",very large
+CHEMBL13485,2.75,CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2/C(=O)Nc3ccc(Cl)cc23)c1C,"InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-",[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][\-Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C],"5-[(z)-(5-chloro-2-oxo-1h-indol-3-ylidene)methyl]-n-(2-diethylaminoethyl)-2,4-dimethyl-1h-pyrrole-3-carboxamide",large
+CHEMBL1081913,3.0,CC(C)(C)OC(=O)N1CCC(CC1)OCc2onc(n2)c3ccncc3,"InChI=1S/C18H24N4O4/c1-18(2,3)25-17(23)22-10-6-14(7-11-22)24-12-15-20-16(21-26-15)13-4-8-19-9-5-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],"tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate",large
+CHEMBL73048,2.08,C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)C)C(F)(F)F,"InChI=1S/C11H11ClF3NO4S/c1-10(18,11(13,14)15)9(17)16-8-4-3-6(5-7(8)12)21(2,19)20/h3-5,18H,1-2H3,(H,16,17)/t10-/m1/s1",[C][C@@][Branch1][C][O][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F],"(2r)-n-(2-chloro-4-methylsulfonylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide",medium
+CHEMBL1079,0.71,Clc1ccc2nsnc2c1NC3=NCCN3,"InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)",[Cl][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1],"6-chloro-n-(4,5-dihydro-1h-imidazol-2-yl)-2,1,3-benzothiadiazol-7-amine",small
+CHEMBL1917459,-0.29,CCS(=O)(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O,"InChI=1S/C19H19ClN2O5S/c1-3-28(25,26)21-15-5-4-6-16-18(15)19(12(2)22(16)11-17(23)24)27-14-9-7-13(20)8-10-14/h4-10,21H,3,11H2,1-2H3,(H,23,24)",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],2-[3-(4-chlorophenoxy)-4-(ethylsulfonylamino)-2-methylindol-1-yl]acetic acid,small
+CHEMBL941,2.5,CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1,"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)",[C][N][C][C][N][Branch2][Branch1][Ring1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring2][Ring2],4-[(4-methylpiperazin-1-yl)methyl]-n-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide,large
+CHEMBL401158,3.07,CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O,"InChI=1S/C17H28N6O3S/c1-3-5-6-18-15-12-16(20-17(19-15)27-7-4-2)23(22-21-12)11-8-10(9-24)13(25)14(11)26/h10-11,13-14,24-26H,3-9H2,1-2H3,(H,18,19,20)/t10-,11-,13-,14+/m1/s1",[C][C][C][C][N][C][=N][C][Branch1][Branch1][S][C][C][C][=N][C][=C][Ring1][#Branch2][N][=N][N][Ring1][Branch1][C@@H1][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],"(1r,2s,3r,5r)-3-(7-butylamino-5-propylsulfanyltriazolo[5,4-d]pyrimidin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol",large
+CHEMBL23588,2.01,OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F,"InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],2-[[3-(trifluoromethyl)phenyl]amino]benzoic acid,medium
+CHEMBL1689118,0.31,CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3,"InChI=1S/C20H23ClN2O5S/c1-15-12-22(9-10-23(15)29(26,27)18-5-3-2-4-6-18)13-16-11-17(21)7-8-19(16)28-14-20(24)25/h2-8,11,15H,9-10,12-14H2,1H3,(H,24,25)",[C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[4-chloro-2-[(3-methyl-4-phenylsulfonylpiperazin-1-yl)methyl]phenoxy]acetic acid,small
+CHEMBL2171038,1.71,Cc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,"InChI=1S/C24H29Cl2N3O4S/c1-17-4-2-3-5-23(17)34(31,32)27-24(30)29-12-8-18(9-13-29)28-14-10-19(11-15-28)33-20-6-7-21(25)22(26)16-20/h2-7,16,18-19H,8-15H2,1H3,(H,27,30)",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-n-(2-methylphenyl)sulfonylpiperidine-1-carboxamide",medium
+CHEMBL1168,-0.41,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O,"InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O],"(2s,3as,6as)-1-[(2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2h-cyclopenta[d]pyrrole-2-carboxylic acid",very small
+CHEMBL1775161,1.19,OC(=O)c1cn(Cc2ccccc2)c3ccccc13,"InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)",[O][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],1-(phenylmethyl)indole-3-carboxylic acid,medium
+CHEMBL402542,1.81,CCN1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,"InChI=1S/C25H28ClN5O/c1-2-30-11-13-31(14-12-30)17-18-15-21(26)24(28-16-18)19-7-9-20(10-8-19)25(32)29-23-6-4-3-5-22(23)27/h3-10,15-16H,2,11-14,17,27H2,1H3,(H,29,32)",[C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][=C][N][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring2][Ring1][=C],n-(2-aminophenyl)-4-[3-chloro-5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]benzamide,medium
+CHEMBL383723,2.71,CNC(=O)Nc1cc(sc1C(=O)N)c2ccccc2,"InChI=1S/C13H13N3O2S/c1-15-13(18)16-9-7-10(19-11(9)12(14)17)8-5-3-2-4-6-8/h2-7H,1H3,(H2,14,17)(H2,15,16,18)",[C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3-(methylcarbamoylamino)-5-phenylthiophene-2-carboxamide,large
+CHEMBL1576801,3.43,Cc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(C)cc3,"InChI=1S/C21H23NO2/c1-15-3-7-17(8-4-15)20(23)18-11-13-22(14-12-18)21(24)19-9-5-16(2)6-10-19/h3-10,18H,11-14H2,1-2H3",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone,very large
+CHEMBL484738,1.6,Cc1ncc(c2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)n1C,"InChI=1S/C15H16N6O2S/c1-10-18-9-14(21(10)2)13-7-8-17-15(20-13)19-11-3-5-12(6-4-11)24(16,22)23/h3-9H,1-2H3,(H2,16,22,23)(H,17,19,20)",[C][C][=N][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=N][Ring1][P][N][Ring2][Ring1][=Branch1][C],"4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide",medium
+CHEMBL1221607,0.91,NC1=NC(Nc2cccc(F)c12)c3cccs3,"InChI=1S/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)",[N][C][=N][C][Branch1][#C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1],"5-fluoro-2-thiophen-2-yl-1,2-dihydroquinazolin-4-amine",medium
+CHEMBL12,2.69,CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],"7-chloro-1-methyl-5-phenyl-3h-1,4-benzodiazepin-2-one",large
+CHEMBL278623,1.0,CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC=O,"InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1",[C][C][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=O],2-amino-n-[(2r)-1-[[(1r)-1-formamido-2-(1h-indol-3-yl)ethyl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide,medium
+CHEMBL861,1.59,CCC1(NC(=O)N(C)C1=O)c2ccccc2,"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)",[C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione",medium
+CHEMBL344319,1.05,Cc1c(CCC(=O)O)c[nH]c1\C=C\2/C(=O)Nc3ccccc23,"InChI=1S/C17H16N2O3/c1-10-11(6-7-16(20)21)9-18-15(10)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-",[C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][NH1][C][=Ring1][#Branch2][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][\-Ring1][#Branch2][Ring1][=Branch1],3-[4-methyl-5-[(z)-(2-oxo-1h-indol-3-ylidene)methyl]-1h-pyrrol-3-yl]propanoic acid,medium
+CHEMBL214798,2.72,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(C)CC4,"InChI=1S/C21H22ClFN4O2/c1-27-8-6-13(7-9-27)29-19-10-14-17(11-18(19)28-2)24-12-25-21(14)26-16-5-3-4-15(22)20(16)23/h3-5,10-13H,6-9H2,1-2H3,(H,24,25,26)",[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],n-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine,large
+CHEMBL1175,2.09,CNCC[C@H](Oc1cccc2ccccc12)c3cccs3,"InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1",[C][N][C][C][C@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],(3s)-n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine,medium
+CHEMBL44245,3.0,CC(N1Cc2ccccc2C1=O)c3ccccc3,"InChI=1S/C16H15NO/c1-12(13-7-3-2-4-8-13)17-11-14-9-5-6-10-15(14)16(17)18/h2-10,12H,11H2,1H3",[C][C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(1-phenylethyl)-3h-isoindol-1-one,large
+CHEMBL232627,0.67,OC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3,"InChI=1S/C18H13Cl2N3O4S/c19-14-15-12(28-16(14)20)6-9(21-15)17(26)22-10-5-8-3-1-2-4-11(8)23(18(10)27)7-13(24)25/h1-4,6,10,21H,5,7H2,(H,22,26)(H,24,25)",[O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],"2-[3-[(2,3-dichloro4h-thieno[2,3-d]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid",small
+CHEMBL325226,3.5,CC(C)n1c2ccccc2c3c(C)c(NC(=O)N4CCOCC4)ccc13,"InChI=1S/C21H25N3O2/c1-14(2)24-18-7-5-4-6-16(18)20-15(3)17(8-9-19(20)24)22-21(25)23-10-12-26-13-11-23/h4-9,14H,10-13H2,1-3H3,(H,22,25)",[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][S],n-(4-methyl-9-propan-2-ylcarbazol-3-yl)morpholine-4-carboxamide,very large
+CHEMBL300664,2.92,Fc1ccccc1c2ccc3c(c2)C(=O)C(=O)c4ccccc34,InChI=1S/C20H11FO2/c21-18-8-4-3-5-13(18)12-9-10-15-14-6-1-2-7-16(14)19(22)20(23)17(15)11-12/h1-11H,[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],"2-(2-fluorophenyl)phenanthrene-9,10-dione",large
+CHEMBL1340091,1.97,O=S(=O)(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3ccc4OCCOc4c3,"InChI=1S/C17H15N3O6S3/c21-28(22,20-17-18-7-10-27-17)13-3-1-12(2-4-13)19-29(23,24)14-5-6-15-16(11-14)26-9-8-25-15/h1-7,10-11,19H,8-9H2,(H,18,20)",[O][=S][=Branch1][C][=O][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][O][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2],"n-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide",medium
+CHEMBL1709618,1.5,COc1ccc(cc1)C(CNC(=O)Nc2ccccc2)N3CCN(C)CC3,"InChI=1S/C21H28N4O2/c1-24-12-14-25(15-13-24)20(17-8-10-19(27-2)11-9-17)16-22-21(26)23-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26)",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea,medium
+CHEMBL1908856,2.56,COc1ccc(NC(=O)c2ccc(c(C)c2)c3ccncc3)cc1N4CCN(C)CC4,"InChI=1S/C25H28N4O2/c1-18-16-20(4-6-22(18)19-8-10-26-11-9-19)25(30)27-21-5-7-24(31-3)23(17-21)29-14-12-28(2)13-15-29/h4-11,16-17H,12-15H2,1-3H3,(H,27,30)",[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],n-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-pyridin-4-ylbenzamide,large
+CHEMBL155103,1.2,CCOC(=O)C1=Cc2ccc(O)cc2OC1=O,"InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],ethyl 7-hydroxy-2-oxochromene-3-carboxylate,medium
+CHEMBL301018,3.67,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC,"InChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-9-3-4-12(18)11(17)5-9/h3-8H,1-2H3,(H,19,20,21)",[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],"n-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine",very large
+CHEMBL1778612,-0.69,OC(=O)COc1ccc(cc1c2ccccc2)[N+](=O)[O-],"InChI=1S/C14H11NO5/c16-14(17)9-20-13-7-6-11(15(18)19)8-12(13)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)",[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],2-(4-nitro-2-phenylphenoxy)acetic acid,very small
+CHEMBL13589,1.4,Nc1ncnc(Nc2ccccc2)n1,"InChI=1S/C9H9N5/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7/h1-6H,(H3,10,11,12,13,14)",[N][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],"n-phenyl-1,3,5-triazine-2,4-diamine",medium
+CHEMBL954,4.09,CCN(CC)CCOc1ccc(cc1)\C(=C(\Cl)/c2ccccc2)\c3ccccc3,"InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+",[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][\C][=Branch1][=N][=C][Branch1][C][\Cl][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1],"2-[4-[(e)-2-chloro-1,2-di(phenyl)ethenyl]phenoxy]-n,n-diethylethanamine",very large
+CHEMBL1077979,1.64,COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1,"InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1",[C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][\C][=C][/C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][\C][=C][\C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][Branch2],"(2e,5s,6s,8z,11s)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione",medium
+CHEMBL1967560,2.75,CCN1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O,"InChI=1S/C27H38N8O3/c1-5-34-27(37)33(3)22-17-28-26(31-24(22)35(34)20-8-6-7-9-20)30-21-11-10-18(16-23(21)38-4)25(36)29-19-12-14-32(2)15-13-19/h10-11,16-17,19-20H,5-9,12-15H2,1-4H3,(H,29,36)(H,28,30,31)",[C][C][N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring2][Ring1][=O],"4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-3-methoxy-n-(1-methylpiperidin-4-yl)benzamide",large
+CHEMBL108939,1.5,COc1ccccc1Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F,"InChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F],"2,2,2-trifluoro-n-[4-(2-methoxyphenoxy)phenyl]-n-(pyridin-3-ylmethyl)ethanesulfonamide",medium
+CHEMBL178397,3.8,CC1=NC(=C(NC1=O)c2ccccc2)c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccccc56)cc3,"InChI=1S/C30H29N5O2/c1-20-29(36)33-28(22-7-3-2-4-8-22)27(31-20)23-13-11-21(12-14-23)19-34-17-15-24(16-18-34)35-26-10-6-5-9-25(26)32-30(35)37/h2-14,24H,15-19H2,1H3,(H,32,37)(H,33,36)",[C][C][=N][C][=Branch1][P][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],3-[1-[[4-(6-methyl-5-oxo-3-phenyl-4h-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1h-benzimidazol-2-one,very large
+CHEMBL1290108,3.47,Clc1ccc(N2CCN(CC2)C(=O)COCc3ccccn3)c(Cl)c1,"InChI=1S/C18H19Cl2N3O2/c19-14-4-5-17(16(20)11-14)22-7-9-23(10-8-22)18(24)13-25-12-15-3-1-2-6-21-15/h1-6,11H,7-10,12-13H2",[Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],"1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(pyridin-2-ylmethoxy)ethanone",very large
+CHEMBL327502,3.02,COc1ccc(cc1)N2Sc3ccccc3C2=O,"InChI=1S/C14H11NO2S/c1-17-11-8-6-10(7-9-11)15-14(16)12-4-2-3-5-13(12)18-15/h2-9H,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],"2-(4-methoxyphenyl)-1,2-benzothiazol-3-one",large
+CHEMBL400964,2.11,CN1C[C@H](c2ccccc2)c3cccc(N)c3C1,"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1",[C][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][P],"(4r)-2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine",large
+CHEMBL460102,2.16,CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F,"InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][N][Branch1][C][C][C][=N][C][=C][Ring2][Ring1][#Branch1][F],[(3s)-3-dimethylaminopyrrolidin-1-yl]-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone,large
+CHEMBL420055,0.9,COc1cc(ccc1Cn2cnc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,"InChI=1S/C29H30N4O5S/c1-38-27-16-21(29(35)32-39(36,37)24-9-3-2-4-10-24)11-12-22(27)18-33-19-30-25-14-13-23(17-26(25)33)31-28(34)15-20-7-5-6-8-20/h2-4,9-14,16-17,19-20H,5-8,15,18H2,1H3,(H,31,34)(H,32,35)",[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],4-[[6-[(2-cyclopentylacetyl)amino]benzimidazol-1-yl]methyl]-3-methoxy-n-phenylsulfonylbenzamide,medium
+CHEMBL60088,0.74,NC(=N)c1cc2c(I)cccc2s1,"InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)",[N][C][=Branch1][C][=N][C][=C][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],4-iodo-1-benzothiophene-2-carboximidamide,small
+CHEMBL2030006,2.34,Oc1ccc(cc1)C2=CC(=O)c3ccccc3N2,"InChI=1S/C15H11NO2/c17-11-7-5-10(6-8-11)14-9-15(18)12-3-1-2-4-13(12)16-14/h1-9,17H,(H,16,18)",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O],2-(4-hydroxyphenyl)-1h-quinolin-4-one,large
+CHEMBL2110579,2.1,CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C1)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N,"InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1",[C][N][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][Ring2][C][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N],2-amino-n-[(2r)-1-[(3r)-3-(dimethylamino-methylcarbamoyl)-3-(phenylmethyl)piperidin-1-yl]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide,large
+CHEMBL1421,3.41,Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4,"InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)",[C][C][=N][C][Branch2][Ring1][N][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=Branch1][Branch1][=N][Ring2][Ring1][#Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],"n-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide",very large
+CHEMBL266094,1.53,Nc1ncnc2c1ncn2Cc3ccccc3,"InChI=1S/C12H11N5/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)",[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],9-(phenylmethyl)purin-6-amine,medium
+CHEMBL1951011,3.7,CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3ccc(cc3F)S(=O)(=O)C)c2C,"InChI=1S/C21H26FN3O6S/c1-13(2)29-21(26)25-9-7-15(8-10-25)30-19-14(3)20(24-12-23-19)31-18-6-5-16(11-17(18)22)32(4,27)28/h5-6,11-13,15H,7-10H2,1-4H3",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring2][Ring1][C][C],propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate,very large
+CHEMBL203567,1.91,Nc1c(cnn1c2ccc(F)cc2)C(=O)c3cccc(OC[C@@H](O)CO)c3,"InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1",[N][C][=C][Branch1][P][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][O][C][C@@H1][Branch1][C][O][C][O][=C][Ring1][N],"[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2s)-2,3-dihydroxypropoxy]phenyl]methanone",medium
+CHEMBL325873,1.2,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccc(c2)C(=O)O)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,"InChI=1S/C28H26F3N3O7/c1-16(2)23(24(36)28(29,30)31)33-22(35)14-34-21(18-9-6-10-19(13-18)26(38)39)12-11-20(25(34)37)32-27(40)41-15-17-7-4-3-5-8-17/h3-13,16,23H,14-15H2,1-2H3,(H,32,40)(H,33,35)(H,38,39)",[C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"3-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)pyridin-2-yl]benzoic acid",medium
+CHEMBL1020,-1.02,Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C,"InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C],2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid,very small
+CHEMBL300846,2.0,COc1cc(ccc1Cc2c[nH]c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C,"InChI=1S/C31H33N3O5S/c1-20-7-3-6-10-29(20)40(37,38)34-31(36)23-12-11-22(28(17-23)39-2)16-24-19-32-27-14-13-25(18-26(24)27)33-30(35)15-21-8-4-5-9-21/h3,6-7,10-14,17-19,21,32H,4-5,8-9,15-16H2,1-2H3,(H,33,35)(H,34,36)",[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][C][=C][NH1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],4-[[5-[(2-cyclopentylacetyl)amino]-1h-indol-3-yl]methyl]-3-methoxy-n-(2-methylphenyl)sulfonylbenzamide,medium
+CHEMBL224013,3.1,COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC,"InChI=1S/C16H14FN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,18,19,20)",[C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],"n-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine",large
+CHEMBL268362,1.8,COc1ccccc1CNC(=O)c2ccc3cnccc3n2,"InChI=1S/C17H15N3O2/c1-22-16-5-3-2-4-13(16)11-19-17(21)15-7-6-12-10-18-9-8-14(12)20-15/h2-10H,11H2,1H3,(H,19,21)",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],"n-[(2-methoxyphenyl)methyl]-1,6-naphthyridine-2-carboxamide",medium
+CHEMBL187709,3.98,CCN(CC)CCOc1ccc(cc1)C(O)(Cc2ccc(Cl)cc2)c3ccc(C)cc3,"InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3",[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2-(4-chlorophenyl)-1-[4-(2-diethylaminoethoxy)phenyl]-1-(4-methylphenyl)ethanol,very large
+CHEMBL336619,4.05,Clc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,"InChI=1S/C18H22ClNO/c19-16-4-2-1-3-15(16)17(21)20-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)",[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-chlorobenzamide,very large
+CHEMBL1458783,1.75,Nc1nccc(n1)c2cccs2,"InChI=1S/C8H7N3S/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H,(H2,9,10,11)",[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],4-thiophen-2-ylpyrimidin-2-amine,medium
+CHEMBL519779,3.4,COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3Cl)c2cc1OC,"InChI=1S/C18H15Cl2N3O3/c1-25-14-6-9-13(7-15(14)26-2)22-8-10(18(21)24)17(9)23-12-5-3-4-11(19)16(12)20/h3-8H,1-2H3,(H2,21,24)(H,22,23)",[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],"4-[(2,3-dichlorophenyl)amino]-6,7-dimethoxyquinoline-3-carboxamide",very large
+CHEMBL191083,-0.88,CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1,"InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1",[C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][C][Ring1][=N][=C][Ring1][P],(7-dimethylaminophenothiazin-3-ylidene)-dimethylazanium,very small
+CHEMBL1682944,3.25,CC[C@H](NC(=O)c1c(CS(=O)(=O)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,"InChI=1S/C27H26N2O3S/c1-3-23(19-12-6-4-7-13-19)29-27(30)25-21-16-10-11-17-24(21)28-26(20-14-8-5-9-15-20)22(25)18-33(2,31)32/h4-17,23H,3,18H2,1-2H3,(H,29,30)/t23-/m0/s1",[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-(methylsulfonylmethyl)-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,large
+CHEMBL423,0.63,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,"InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3",[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N],1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol,small
+CHEMBL100539,4.21,O=C(NCC12CC3CC(CC(C3)C1)C2)c4ccccc4,"InChI=1S/C18H23NO/c20-17(16-4-2-1-3-5-16)19-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2,(H,19,20)",[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],n-(1-adamantylmethyl)benzamide,very large
+CHEMBL1741329,2.87,Cc1ccn2c(NC(=O)c3ccccc3)c(nc2c1)c4cccs4,"InChI=1S/C19H15N3OS/c1-13-9-10-22-16(12-13)20-17(15-8-5-11-24-15)18(22)21-19(23)14-6-3-2-4-7-14/h2-12H,1H3,(H,21,23)",[C][C][C][=C][N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][N][=C][Ring1][=C][C][=Ring2][Ring1][C][C][=C][C][=C][S][Ring1][Branch1],"n-(7-methyl-2-thiophen-2-ylimidazo[3,2-a]pyridin-3-yl)benzamide",large
+CHEMBL341161,2.61,Fc1cc(ccc1C2=CCOCC2)N3C[C@H](COc4ccon4)OC3=O,"InChI=1S/C18H17FN2O5/c19-16-9-13(1-2-15(16)12-3-6-23-7-4-12)21-10-14(26-18(21)22)11-24-17-5-8-25-20-17/h1-3,5,8-9,14H,4,6-7,10-11H2/t14-/m1/s1",[F][C][=C][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][C][=C][C][O][C][C][Ring1][=Branch1][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O],"(5r)-3-[4-(3,6-dihydro-2h-pyran-4-yl)-3-fluorophenyl]-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one",large
+CHEMBL115,2.9,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],"(2s)-n-tert-butyl-1-[(2s,4r)-2-hydroxy-5-[[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide",large
+CHEMBL112,0.25,CC(=O)Nc1ccc(O)cc1,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],n-(4-hydroxyphenyl)acetamide,small
+CHEMBL1386638,3.69,Cc1cc(NCc2ccccc2)nc3ccccc13,"InChI=1S/C17H16N2/c1-13-11-17(18-12-14-7-3-2-4-8-14)19-16-10-6-5-9-15(13)16/h2-11H,12H2,1H3,(H,18,19)",[C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],4-methyl-n-(phenylmethyl)quinolin-2-amine,very large
+CHEMBL2078812,2.18,NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3cc(F)cc(F)c3,"InChI=1S/C17H18F2N4O2S/c18-10-4-9(5-11(19)6-10)14-7-13(16(26-14)23-17(20)25)15(24)22-12-2-1-3-21-8-12/h4-7,12,21H,1-3,8H2,(H,22,24)(H3,20,23,25)/t12-/m0/s1",[N][C][=Branch1][C][=O][N][C][S][C][=Branch2][Ring1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],"2-(carbamoylamino)-5-(3,5-difluorophenyl)-n-[(3s)-piperidin-3-yl]thiophene-3-carboxamide",large
+CHEMBL1778625,0.29,COc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F,"InChI=1S/C16H13F3O4/c1-22-12-5-2-10(3-6-12)13-8-11(16(17,18)19)4-7-14(13)23-9-15(20)21/h2-8H,9H2,1H3,(H,20,21)",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F],2-[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid,small
+CHEMBL254361,1.0,Nc1ccccc1NC(=O)c2ccccn2,"InChI=1S/C12H11N3O/c13-9-5-1-2-6-10(9)15-12(16)11-7-3-4-8-14-11/h1-8H,13H2,(H,15,16)",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],n-(2-aminophenyl)pyridine-2-carboxamide,medium
+CHEMBL92172,2.25,O=C(Nc1nccs1)c2cccnc2,"InChI=1S/C9H7N3OS/c13-8(7-2-1-3-10-6-7)12-9-11-4-5-14-9/h1-6H,(H,11,12,13)",[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],"n-(1,3-thiazol-2-yl)pyridine-3-carboxamide",large
+CHEMBL1571801,2.12,Nc1nc(nc(N)c1Cc2ccccc2F)c3ccccn3,"InChI=1S/C16H14FN5/c17-12-6-2-1-5-10(12)9-11-14(18)21-16(22-15(11)19)13-7-3-4-8-20-13/h1-8H,9H2,(H4,18,19,21,22)",[N][C][=N][C][=Branch2][Ring1][Ring1][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=N][Ring1][=Branch1],"5-[(2-fluorophenyl)methyl]-2-pyridin-2-ylpyrimidine-4,6-diamine",large
+CHEMBL1888044,2.41,FC(F)(F)c1nnc2ccc(nn12)N3CCCC3,"InChI=1S/C10H10F3N5/c11-10(12,13)9-15-14-7-3-4-8(16-18(7)9)17-5-1-2-6-17/h3-4H,1-2,5-6H2",[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],"6-pyrrolidin-1-yl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazine",large
+CHEMBL16293,3.29,c1ccc2ccccc2c1,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],naphthalene,large
+CHEMBL1389402,1.53,Cc1onc(CO)c1C(=O)Nc2nccs2,"InChI=1S/C9H9N3O3S/c1-5-7(6(4-13)12-15-5)8(14)11-9-10-2-3-16-9/h2-3,13H,4H2,1H3,(H,10,11,14)",[C][C][O][N][=C][Branch1][Ring1][C][O][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"3-(hydroxymethyl)-5-methyl-n-(1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide",medium
+CHEMBL1539253,4.24,Cc1ccnc(NCc2c(O)ccc3ccccc23)c1,"InChI=1S/C17H16N2O/c1-12-8-9-18-17(10-12)19-11-15-14-5-3-2-4-13(14)6-7-16(15)20/h2-10,20H,11H2,1H3,(H,18,19)",[C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],1-[[(4-methylpyridin-2-yl)amino]methyl]naphthalen-2-ol,very large
+CHEMBL401874,4.3,CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5ccncc5,"InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][=N][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1],"5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-ylpyrazolo[4,3-e]pyrimidine-4,6-dione",very large
+CHEMBL455651,3.31,CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1F,"InChI=1S/C19H20F2N6O/c1-10(2)27-11(3)23-9-16(27)17-15(21)8-24-19(26-17)25-12-5-6-13(14(20)7-12)18(28)22-4/h5-10H,1-4H3,(H,22,28)(H,24,25,26)",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1][F],2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-n-methylbenzamide,very large
+CHEMBL291514,3.3,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCCC4,"InChI=1S/C23H26ClFN4O2/c1-30-21-14-20-17(13-22(21)31-11-5-10-29-8-3-2-4-9-29)23(27-15-26-20)28-16-6-7-19(25)18(24)12-16/h6-7,12-15H,2-5,8-11H2,1H3,(H,26,27,28)",[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1],n-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-piperidin-1-ylpropoxy)quinazolin-4-amine,large
+CHEMBL1187646,1.5,NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,"InChI=1S/C25H33ClN4O2S/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2",[N][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 4-aminobutanoate,medium
+CHEMBL275742,1.13,CC(C)NC[C@@H](O)COc1cccc2ccccc12,"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1",[C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],(2r)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol,medium
+CHEMBL280916,0.84,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F,"InChI=1S/C28H26F3N3O7/c1-16(2)23(24(36)28(29,30)31)33-22(35)14-34-21(18-6-4-3-5-7-18)13-12-20(25(34)37)32-27(40)41-15-17-8-10-19(11-9-17)26(38)39/h3-13,16,23H,14-15H2,1-2H3,(H,32,40)(H,33,35)(H,38,39)",[C][C][Branch1][C][C][C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"4-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]carbamoyloxymethyl]benzoic acid",small
+CHEMBL1313164,3.38,Cc1nc(CSc2ccc(Cl)cc2)cc(n1)N3CCOCC3,"InChI=1S/C16H18ClN3OS/c1-12-18-14(11-22-15-4-2-13(17)3-5-15)10-16(19-12)20-6-8-21-9-7-20/h2-5,10H,6-9,11H2,1H3",[C][C][=N][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Branch1][Ring2][=N][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1],4-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-6-morpholin-4-ylpyrimidine,very large
+CHEMBL592374,1.96,Clc1ccc(cc1Cl)[C@]23CNC[C@H]2C3,"InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1",[Cl][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1],"(1r,5s)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane",medium
+CHEMBL1461377,3.15,Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)NCc3ccccc3,"InChI=1S/C20H21FN2O2/c21-18-8-6-16(7-9-18)19(24)17-10-12-23(13-11-17)20(25)22-14-15-4-2-1-3-5-15/h1-9,17H,10-14H2,(H,22,25)",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4-(4-fluorobenzoyl)-n-(phenylmethyl)piperidine-1-carboxamide,large
+CHEMBL1464754,3.78,Clc1ccccc1N2CCN(CC2)C(=O)NC3CCCCC3,"InChI=1S/C17H24ClN3O/c18-15-8-4-5-9-16(15)20-10-12-21(13-11-20)17(22)19-14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,19,22)",[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],4-(2-chlorophenyl)-n-cyclohexylpiperazine-1-carboxamide,very large
+CHEMBL1951072,1.95,COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N2C(C)Cc3ccccc23,"InChI=1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],"n-[2,4-dimethoxy-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]acetamide",medium
+CHEMBL62993,2.7,O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N3CCC[C@H]3COc4ccccc4,"InChI=1S/C19H18N2O5S/c22-18-16-11-15(8-9-17(16)20-19(18)23)27(24,25)21-10-4-5-13(21)12-26-14-6-2-1-3-7-14/h1-3,6-9,11,13H,4-5,10,12H2,(H,20,22,23)/t13-/m0/s1",[O][=C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"5-[(2s)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-1h-indole-2,3-dione",large
+CHEMBL577241,3.3,Oc1ccc(CCc2ccc(O)cc2)cc1,"InChI=1S/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2",[O][C][=C][C][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],4-[2-(4-hydroxyphenyl)ethyl]phenol,large
+CHEMBL437526,1.16,CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)c4nccc5ccccc45,"InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1",[C][C][O][C@@H1][O][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][C][Ring1][Branch2][=O][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],"(1s,9s)-n-[(2r,3s)-2-ethoxy-5-oxooxolan-3-yl]-9-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1h-pyridazino[1,2-a]diazepine-1-carboxamide",medium
+CHEMBL499,-0.22,CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2,"InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1",[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],"(2s)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol",small
+CHEMBL320882,3.38,CN(C(CN1CCCC1)c2ccccc2)C(=O)Cc3ccc(Cl)c(Cl)c3,"InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3",[C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"2-(3,4-dichlorophenyl)-n-methyl-n-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide",very large
+CHEMBL452,3.72,[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1,"InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)",[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][#C][=C][Ring2][Ring1][Ring1],"5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one",very large
+CHEMBL376055,0.75,CN(CCCc1ccccc1)S(=O)(=O)c2cc(C(=O)N3CCc4ccc(cc4C3)S(=O)(=O)NCCc5ccccc5)c(O)c(O)c2O,"InChI=1S/C34H37N3O8S2/c1-36(19-8-13-24-9-4-2-5-10-24)47(44,45)30-22-29(31(38)33(40)32(30)39)34(41)37-20-17-26-14-15-28(21-27(26)23-37)46(42,43)35-18-16-25-11-6-3-7-12-25/h2-7,9-12,14-15,21-22,35,38-40H,8,13,16-20,23H2,1H3",[C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][S][O],"n-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-(methyl-(3-phenylpropyl)sulfamoyl)benzoyl]-3,4-dihydro-1h-isoquinoline-7-sulfonamide",small
+CHEMBL1783279,3.26,CCCNC(=O)c1nnc2c(cccc2c1N)c3cnc(OC)nc3OC,"InChI=1S/C18H20N6O3/c1-4-8-20-16(25)15-13(19)11-7-5-6-10(14(11)23-24-15)12-9-21-18(27-3)22-17(12)26-2/h5-7,9H,4,8H2,1-3H3,(H2,19,23)(H,20,25)",[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][O][C],"4-amino-8-(2,4-dimethoxypyrimidin-5-yl)-n-propylcinnoline-3-carboxamide",large
+CHEMBL382565,2.7,NC(=O)c1cc(sc1N)c2ccccc2,"InChI=1S/C11H10N2OS/c12-10(14)8-6-9(15-11(8)13)7-4-2-1-3-5-7/h1-6H,13H2,(H2,12,14)",[N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][S][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2-amino-5-phenylthiophene-3-carboxamide,large
+CHEMBL1503415,0.96,OC1=CC(=O)C2=C(O1)c3ccccc3N(C2=O)c4ccccc4,"InChI=1S/C18H11NO4/c20-14-10-15(21)23-17-12-8-4-5-9-13(12)19(18(22)16(14)17)11-6-2-1-3-7-11/h1-10,21H",[O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-hydroxy-6-phenylpyrano[3,2-c]quinoline-4,5-dione",medium
+CHEMBL342357,3.1,O=C1NC(=O)c2cc(OCc3ccccc3)ccc12,"InChI=1S/C15H11NO3/c17-14-12-7-6-11(8-13(12)15(18)16-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)",[O][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],"5-(phenylmethoxy)isoindole-1,3-dione",large
+CHEMBL426658,4.3,Clc1cccc(c1)c2cnc3ccc(NC4CCOCC4)nn23,"InChI=1S/C17H17ClN4O/c18-13-3-1-2-12(10-13)15-11-19-17-5-4-16(21-22(15)17)20-14-6-8-23-9-7-14/h1-5,10-11,14H,6-9H2,(H,20,21)",[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][S][Ring1][=N],"3-(3-chlorophenyl)-n-(oxan-4-yl)imidazo[2,1-f]pyridazin-6-amine",very large
+CHEMBL25236,3.53,COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2,"InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1],n-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide,very large
+CHEMBL178457,2.67,CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3c(F)cccc3F)c4ccc5OCOc5c4,"InChI=1S/C27H23F2N3O4/c1-16-25(18-10-11-23-24(12-18)36-15-35-23)26(33)32(14-22(30)17-6-3-2-4-7-17)27(34)31(16)13-19-20(28)8-5-9-21(19)29/h2-12,22H,13-15,30H2,1H3/t22-/m0/s1",[C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],"3-[(2r)-2-amino-2-phenylethyl]-5-(1,3-benzodioxol-5-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione",large
+CHEMBL484663,3.3,Oc1ccc(cc1)C2=CC(=O)c3cc(O)ccc3O2,"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,16-17H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][N],6-hydroxy-2-(4-hydroxyphenyl)chromen-4-one,large
+CHEMBL233034,2.4,ONC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C18H15ClN4O4S/c19-14-7-10-6-11(21-17(10)28-14)16(25)20-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(24)22-27/h1-4,6-7,12,21,27H,5,8H2,(H,20,25)(H,22,24)",[O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-[2-(hydroxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",large
+CHEMBL561,-1.1,CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,"InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)",[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1][Ring1][#C],"1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid",very small
+CHEMBL13311,1.4,O=C1C=COc2ccccc12,InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,[O][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],chromen-4-one,medium
+CHEMBL46,1.67,Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C,"InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3",[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C],"9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1h-carbazol-4-one",medium
+CHEMBL229948,2.49,Oc1ccccc1NC(=O)c2cc(ccc2Cl)[N+](=O)[O-],"InChI=1S/C13H9ClN2O4/c14-10-6-5-8(16(19)20)7-9(10)13(18)15-11-3-1-2-4-12(11)17/h1-7,17H,(H,15,18)",[O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N+1][=Branch1][C][=O][O-1],2-chloro-n-(2-hydroxyphenyl)-5-nitrobenzamide,large
+CHEMBL267044,-0.84,CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1",[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N],n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoylbenzamide,very small
+CHEMBL179128,1.25,Cc1cn(C[C@H]2CN(C(=O)O2)c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)nn1,"InChI=1S/C18H19FN4O4S/c1-12-9-22(21-20-12)10-15-11-23(18(24)27-15)14-2-3-16(17(19)8-14)13-4-6-28(25,26)7-5-13/h2-4,8-9,15H,5-7,10-11H2,1H3/t15-/m0/s1",[C][C][=C][N][Branch2][Ring2][=Branch2][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][N][=N][Ring2][Ring1][O],"(5r)-3-[4-(1,1-dioxo-3,6-dihydro-2h-thiopyran-4-yl)-3-fluorophenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one",medium
+CHEMBL477786,1.69,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2,"InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][=N][Ring2][Ring1][#Branch1],2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone,medium
+CHEMBL2036778,1.6,CCN1CCC[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3,"InChI=1S/C19H26Cl2N4O2/c1-2-23-7-3-4-14(13-23)18(26)24-8-10-25(11-9-24)19(27)22-15-5-6-16(20)17(21)12-15/h5-6,12,14H,2-4,7-11,13H2,1H3,(H,22,27)/t14-/m1/s1",[C][C][N][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"n-(3,4-dichlorophenyl)-4-[(3r)-1-ethylpiperidine-3-carbonyl]piperazine-1-carboxamide",medium
+CHEMBL118,3.42,Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F,"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][F][Branch1][C][F][F],4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide,very large
+CHEMBL279200,0.68,C(Oc1cccc2ccccc12)C3=NCCN3,"InChI=1S/C14H14N2O/c1-2-6-12-11(4-1)5-3-7-13(12)17-10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)",[C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][C][C][N][Ring1][Branch1],"2-(naphthalen-1-yloxymethyl)-4,5-dihydro-1h-imidazole",small
+CHEMBL407,1.1,CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23,"InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3",[C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][=C][Ring1][#Branch1],"ethyl 8-fluoro-5-methyl-6-oxo-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate",medium
+CHEMBL62,2.5,CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3,"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1",[C][N][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@H1][Branch1][Ring2][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],"(1r)-7-chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol",large
+CHEMBL1513,1.29,CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5,"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",[C][C][C][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1],"2-butyl-3-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one",medium
+CHEMBL244183,3.17,C1Oc2ccc(Oc3cc(Oc4ccc(cc4)n5ccnc5)ncn3)cc2O1,"InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-8-7-21-12-24)27-19-10-20(23-11-22-19)28-16-5-6-17-18(9-16)26-13-25-17/h1-12H,13H2",[C][O][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][O][Ring2][Ring1][N],"4-(1,3-benzodioxol-5-yloxy)-6-(4-imidazol-1-ylphenoxy)pyrimidine",large
+CHEMBL66761,2.8,O=C1NN=C(Cc2ccccc2)c3ccccc13,"InChI=1S/C15H12N2O/c18-15-13-9-5-4-8-12(13)14(16-17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)",[O][=C][N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],4-(phenylmethyl)-2h-phthalazin-1-one,large
+CHEMBL1721885,2.22,Cc1[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4,"InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1",[C][C][NH1][C][Branch2][Ring1][Branch1][\C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][\-Ring1][O][Ring1][#Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1],"5-[(z)-(5-fluoro-2-oxo-1h-indol-3-ylidene)methyl]-n-[(2s)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1h-pyrrole-3-carboxamide",large
+CHEMBL1539037,1.4,COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,"InChI=1S/C18H21N5O2/c1-11-16(12(2)23-18(19-11)20-13(3)22-23)9-10-17(24)21-14-5-7-15(25-4)8-6-14/h5-8H,9-10H2,1-4H3,(H,21,24)",[C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Ring2][Ring1][#Branch1],"n-(4-methoxyphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide",medium
+CHEMBL298019,4.42,CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1,"InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],ethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate,very large
+CHEMBL1257015,1.23,COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3,"InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],"4-methoxy-n,n'-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide",medium
+CHEMBL452021,1.16,CN(C)CCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,"InChI=1S/C16H20N4O3S/c1-20(2)7-8-23-11-5-3-10(4-6-11)13-9-12(14(17)21)15(24-13)19-16(18)22/h3-6,9H,7-8H2,1-2H3,(H2,17,21)(H3,18,19,22)",[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N],2-(carbamoylamino)-5-[4-(2-dimethylaminoethoxy)phenyl]thiophene-3-carboxamide,medium
+CHEMBL1891277,3.6,Cc1ccc(cc1)c2cc(C(=O)N3CCOCC3)c4cc(C)ccc4n2,"InChI=1S/C22H22N2O2/c1-15-3-6-17(7-4-15)21-14-19(22(25)24-9-11-26-12-10-24)18-13-16(2)5-8-20(18)23-21/h3-8,13-14H,9-12H2,1-2H3",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],[6-methyl-2-(4-methylphenyl)quinolin-4-yl]-morpholin-4-ylmethanone,very large
+CHEMBL191528,2.2,CCOc1ccc2C=CC(=O)Oc2c1,"InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3",[C][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O],7-ethoxychromen-2-one,large
+CHEMBL381724,2.7,COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN5CCOCC5,"InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],n-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide,large
+CHEMBL190,-0.09,CN1C(=O)N(C)c2nc[nH]c2C1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][O][=O],"1,3-dimethyl-7h-purine-2,6-dione",small
+CHEMBL300940,2.1,COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)O,"InChI=1S/C23H24N2O5/c1-29-21-12-16(22(26)27)6-7-17(21)14-25-11-10-15-8-9-18(13-20(15)25)24-23(28)30-19-4-2-3-5-19/h6-13,19H,2-5,14H2,1H3,(H,24,28)(H,26,27)",[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][O],4-[[6-(cyclopentyloxycarbonylamino)indol-1-yl]methyl]-3-methoxybenzoic acid,large
+CHEMBL2207217,4.13,Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4cccs4,"InChI=1S/C23H26BrN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)",[Br][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],n-[3-[[5-bromo-4-[3-(thiophene-2-carbonylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide,very large
+CHEMBL1807825,0.41,CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1,"InChI=1S/C24H33N3O4S2/c1-2-31-18-6-4-17(5-7-18)10-12-25-11-3-14-32-15-13-26-16-21(29)19-8-9-20(28)22-23(19)33-24(30)27-22/h4-9,21,25-26,28-29H,2-3,10-16H2,1H3,(H,27,30)/t21-/m0/s1",[C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][N][C][C][C][S][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][=C],"7-[(1r)-2-[2-[3-[2-(4-ethoxyphenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3h-1,3-benzothiazol-2-one",small
+CHEMBL1071,1.2,OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3,"InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)",[O][C][=Branch1][C][=O][C][C][C][O][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Branch1][Ring2][N][=Ring1][O][C][C][=C][C][=C][C][=Ring1][=Branch1],"3-[4,5-di(phenyl)-1,3-oxazol-2-yl]propanoic acid",medium
+CHEMBL1775179,3.0,CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3c2cnn3c4ccc(cc4F)S(=O)(=O)C,"InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C],"propan-2-yl 4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[4,5-e]pyrimidin-4-yl]oxypiperidine-1-carboxylate",large
+CHEMBL208118,3.44,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N,"InChI=1S/C20H21ClFN5O2/c1-11(19(23)28)27(2)9-12-7-13-16(8-17(12)29-3)24-10-25-20(13)26-15-6-4-5-14(21)18(15)22/h4-8,10-11H,9H2,1-3H3,(H2,23,28)(H,24,25,26)/t11-/m1/s1",[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N],(2r)-2-[[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide,very large
+CHEMBL117711,1.57,N(c1cccnc1)c2ncnc3ccccc23,"InChI=1S/C13H10N4/c1-2-6-12-11(5-1)13(16-9-15-12)17-10-4-3-7-14-8-10/h1-9H,(H,15,16,17)",[N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],n-pyridin-3-ylquinazolin-4-amine,medium
+CHEMBL184189,2.74,COCCOc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,"InChI=1S/C26H29N3O4/c1-18-8-11-21(27-26(31)20-6-5-7-22(16-20)29(2)3)17-24(18)28-25(30)19-9-12-23(13-10-19)33-15-14-32-4/h5-13,16-17H,14-15H2,1-4H3,(H,27,31)(H,28,30)",[C][O][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][C],3-dimethylamino-n-[3-[[4-(2-methoxyethoxy)benzoyl]amino]-4-methylphenyl]benzamide,large
+CHEMBL1282,2.52,CC(C)Cn1cnc2c(N)nc3ccccc3c12,"InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)",[C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][Ring1][O],"1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine",large
+CHEMBL15770,-0.01,C[S+]([O-])c1ccc(\C=C/2\C(=C(CC(=O)O)c3cc(F)ccc23)C)cc1,"InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-",[C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=C][\C][=C][\C][=Branch2][Ring1][#Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][/-Ring1][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1],2-[(3z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid,small
+CHEMBL107367,3.5,Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(=O)O)cc2)c5ccccc5,"InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1",[C][C][O][C][=Branch2][Branch1][Ring1][=N][C][=Ring1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],"(2s)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid",very large
+CHEMBL570,3.59,CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F,"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3",[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"n,n-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine",very large
+CHEMBL1409708,1.7,CN(C)c1ccnc2sc(C(=O)N)c(N)c12,"InChI=1S/C10H12N4OS/c1-14(2)5-3-4-13-10-6(5)7(11)8(16-10)9(12)15/h3-4H,11H2,1-2H3,(H2,12,15)",[C][N][Branch1][C][C][C][=C][C][=N][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][C][N][C][Ring1][=N][=Ring1][=Branch2],"3-amino-4-dimethylaminothieno[5,4-b]pyridine-2-carboxamide",medium
+CHEMBL637,0.99,COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1],1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol,medium
+CHEMBL402208,1.18,Cc1cc(CN2CCC2)cnc1c3ccc(cc3)C(=O)Nc4ccccc4N,"InChI=1S/C23H24N4O/c1-16-13-17(15-27-11-4-12-27)14-25-22(16)18-7-9-19(10-8-18)23(28)26-21-6-3-2-5-20(21)24/h2-3,5-10,13-14H,4,11-12,15,24H2,1H3,(H,26,28)",[C][C][=C][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][=C][N][=C][Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N],n-(2-aminophenyl)-4-[5-(azetidin-1-ylmethyl)-3-methylpyridin-2-yl]benzamide,medium
+CHEMBL1346,2.79,NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5,"InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1",[N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C@@H1][C][C][N][Branch1][S][C][C][C][=C][C][=C][O][C][C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-[(3s)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-di(phenyl)acetamide",large
+CHEMBL214304,1.78,Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(ccc34)C(F)(F)F,"InChI=1S/C22H17F3N2O2/c1-12-3-6-19-17(9-12)21(13(2)27(19)11-20(28)29)16-7-8-26-18-10-14(22(23,24)25)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,28,29)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"2-[2,5-dimethyl-3-[7-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid",medium
+CHEMBL1241,1.28,CN(C)CCN(Cc1ccccc1)c2ccccn2,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",[C][N][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],"n',n'-dimethyl-n-(phenylmethyl)-n-pyridin-2-ylethane-1,2-diamine",medium
+CHEMBL429,1.06,CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N,"InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)",[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N],2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide,medium
+CHEMBL86,0.34,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C],4-amino-5-chloro-n-(2-diethylaminoethyl)-2-methoxybenzamide,small
+CHEMBL113014,2.15,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccccn3)C(=O)C(F)(F)F,"InChI=1S/C26H26F3N5O4/c1-16(2)22(23(36)26(27,28)29)33-21(35)15-34-20(17-8-4-3-5-9-17)12-11-19(24(34)37)32-25(38)31-14-18-10-6-7-13-30-18/h3-13,16,22H,14-15H2,1-2H3,(H,33,35)(H2,31,32,38)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[2-oxo-6-phenyl-3-(pyridin-2-ylmethylcarbamoylamino)pyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",large
+CHEMBL139,1.08,OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",[O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],"2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid",medium
+CHEMBL1881943,2.36,NC(=O)C1=CN(Cc2ccc(Cl)cc2Cl)C(=O)C=C1,"InChI=1S/C13H10Cl2N2O2/c14-10-3-1-8(11(15)5-10)6-17-7-9(13(16)19)2-4-12(17)18/h1-5,7H,6H2,(H2,16,19)",[N][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][=C][Ring1][S],"1-[(2,4-dichlorophenyl)methyl]-6-oxopyridine-3-carboxamide",large
+CHEMBL1441,1.52,CCc1cc(ccn1)C(=S)N,"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)",[C][C][C][=C][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=S][N],2-ethylpyridine-4-carbothioamide,medium
+CHEMBL561771,4.29,COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3c4ccccc4)c2)c1,"InChI=1S/C27H27N3O3/c1-19-25(26(30(29-19)14-15-31)21-9-4-3-5-10-21)17-20-8-6-11-22(16-20)27(32)28-23-12-7-13-24(18-23)33-2/h3-13,16,18,31H,14-15,17H2,1-2H3,(H,28,32)",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#C],3-[[1-(2-hydroxyethyl)-3-methyl-5-phenylpyrazol-4-yl]methyl]-n-(3-methoxyphenyl)benzamide,very large
+CHEMBL1472189,2.9,COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,"InChI=1S/C16H15N3O2/c1-21-12-8-6-11(7-9-12)10-15(20)19-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H2,17,18,19,20)",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],n-(1h-benzimidazol-2-yl)-2-(4-methoxyphenyl)acetamide,large
+CHEMBL56942,2.14,COc1cc(OC)cc(c1)c2cc3cnc(N)nc3nc2N,"InChI=1S/C15H15N5O2/c1-21-10-3-8(4-11(6-10)22-2)12-5-9-7-18-15(17)20-14(9)19-13(12)16/h3-7H,1-2H3,(H4,16,17,18,19,20)",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Ring1][O][N],"6-(3,5-dimethoxyphenyl)pyrido[6,5-d]pyrimidine-2,7-diamine",large
+CHEMBL1078983,3.25,COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5,"InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch2][Ring1][#Branch2][=N][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],"[5-[2-[(2r,6s)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[5,6-e]pyrimidin-7-yl]-2-methoxyphenyl]methanol",large
+CHEMBL1917424,2.51,Cc1c(Sc2ccc(Cl)cc2)c3ccc(Cl)cc3n1CC(=O)O,"InChI=1S/C17H13Cl2NO2S/c1-10-17(23-13-5-2-11(18)3-6-13)14-7-4-12(19)8-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,large
+CHEMBL455428,2.95,CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1F,"InChI=1S/C19H21FN6O/c1-11(2)26-12(3)23-10-17(26)16-7-8-22-19(25-16)24-13-5-6-14(15(20)9-13)18(27)21-4/h5-11H,1-4H3,(H,21,27)(H,22,24,25)",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1][F],2-fluoro-n-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide,large
+CHEMBL268313,3.3,CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3",[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][O][Ring1][#Branch1][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],"17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",large
+CHEMBL383669,3.8,CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCCC4,"InChI=1S/C24H26F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14H,6-7,10-13H2,1-3H3",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],"3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-e]pyrimidine-2,4-dione",very large
+CHEMBL1359240,0.8,O=C1N2CCS(=O)(=O)C2=Nc3ccccc13,"InChI=1S/C10H8N2O3S/c13-9-7-3-1-2-4-8(7)11-10-12(9)5-6-16(10,14)15/h1-4H,5-6H2",[O][=C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],"1,1-dioxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one",small
+CHEMBL1486510,3.5,CCOC(=O)c1c(C)n(Cc2occc2)c3ccc(O)cc13,"InChI=1S/C17H17NO4/c1-3-21-17(20)16-11(2)18(10-13-5-4-8-22-13)15-7-6-12(19)9-14(15)16/h4-9,19H,3,10H2,1-2H3",[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][P][Ring1][#Branch1],ethyl 1-(furan-2-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate,very large
+CHEMBL1477,1.72,COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c1c2ccc(F)cc2)C(C)C,"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1",[C][O][C][C][=C][Branch2][Ring2][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][\C][=C][\C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C],"(e,3r,5s)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid",medium
+CHEMBL50973,2.56,[O-][N+](=O)c1ccc2C(=O)C(=O)c3ccccc3c2c1,InChI=1S/C14H7NO4/c16-13-10-4-2-1-3-9(10)12-7-8(15(18)19)5-6-11(12)14(13)17/h1-7H,[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S],"3-nitrophenanthrene-9,10-dione",large
+CHEMBL807,0.06,CC12CC3CC(C)(C1)CC(N)(C3)C2,"InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3",[C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N],"3,5-dimethyladamantan-1-amine",small
+CHEMBL1586302,2.08,Cc1cc(Nc2ccc(F)cc2)nc(N)n1,"InChI=1S/C11H11FN4/c1-7-6-10(16-11(13)14-7)15-9-4-2-8(12)3-5-9/h2-6H,1H3,(H3,13,14,15,16)",[C][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][C][N][=N][Ring1][#C],"n'-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine",medium
+CHEMBL12132,0.5,CC(=O)Nc1ccccn1,"InChI=1S/C7H8N2O/c1-6(10)9-7-4-2-3-5-8-7/h2-5H,1H3,(H,8,9,10)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],n-pyridin-2-ylacetamide,small
+CHEMBL1448393,2.43,CCOC(=O)c1ccccc1c2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2,"InChI=1S/C18H15ClN2O4S2/c1-2-25-17(22)15-6-4-3-5-14(15)16-11-26-18(20-16)21-27(23,24)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3,(H,20,21)",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S],"ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate",large
+CHEMBL388474,2.0,Oc1ccc(cc1)N2C(=O)c3ccccc3C2=O,"InChI=1S/C14H9NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-8,16H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],"2-(4-hydroxyphenyl)isoindole-1,3-dione",medium
+CHEMBL152676,0.14,Cn1cc(cc1C=O)C(=O)CCCCOc2ccc(cc2)C(=O)O,"InChI=1S/C18H19NO5/c1-19-11-14(10-15(19)12-20)17(21)4-2-3-9-24-16-7-5-13(6-8-16)18(22)23/h5-8,10-12H,2-4,9H2,1H3,(H,22,23)",[C][N][C][=C][Branch1][#Branch1][C][=C][Ring1][Branch1][C][=O][C][=Branch1][C][=O][C][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid,small
+CHEMBL27759,1.26,Nc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2,"InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],pyridin-3-ylmethyl n-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate,medium
+CHEMBL2171047,2.2,Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl,"InChI=1S/C25H31Cl2N3O4S/c1-17-3-5-21(6-4-17)35(32,33)28-25(31)30-13-9-19(10-14-30)29-15-11-20(12-16-29)34-23-8-7-22(26)18(2)24(23)27/h3-8,19-20H,9-16H2,1-2H3,(H,28,31)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][Cl],"4-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-n-(4-methylphenyl)sulfonylpiperidine-1-carboxamide",large
+CHEMBL1497909,3.5,COc1ccc(cc1OC)C(=O)Nc2cccc(NC(=O)c3ccc(OC)c(OC)c3)n2,"InChI=1S/C23H23N3O6/c1-29-16-10-8-14(12-18(16)31-3)22(27)25-20-6-5-7-21(24-20)26-23(28)15-9-11-17(30-2)19(13-15)32-4/h5-13H,1-4H3,(H2,24,25,26,27,28)",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1],"n-[6-[(3,4-dimethoxybenzoyl)amino]pyridin-2-yl]-3,4-dimethoxybenzamide",very large
+CHEMBL57758,3.28,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCCC4,"InChI=1S/C21H22ClFN4O2/c1-28-19-12-18-15(11-20(19)29-9-8-27-6-2-3-7-27)21(25-13-24-18)26-14-4-5-17(23)16(22)10-14/h4-5,10-13H,2-3,6-9H2,1H3,(H,24,25,26)",[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][C][C][C][C][Ring1][Branch1],n-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine,large
+CHEMBL427486,0.7,CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3ccnc3,"InChI=1S/C15H15FN4O3/c1-10(21)18-7-12-8-20(15(22)23-12)11-2-3-14(13(16)6-11)19-5-4-17-9-19/h2-6,9,12H,7-8H2,1H3,(H,18,21)/t12-/m0/s1",[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1],"n-[[(5s)-3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide",small
+CHEMBL334167,0.3,CN1SC(=O)c2cc(ccc12)S(=O)(=O)N,"InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)",[C][N][S][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],"1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide",small
+CHEMBL397192,2.86,OC1CCN(CC1)C(=O)CN2C(=O)C(Cc3ccccc23)NC(=O)c4cc5cc(Cl)sc5[nH]4,"InChI=1S/C23H23ClN4O4S/c24-19-11-14-10-16(26-22(14)33-19)21(31)25-17-9-13-3-1-2-4-18(13)28(23(17)32)12-20(30)27-7-5-15(29)6-8-27/h1-4,10-11,15,17,26,29H,5-9,12H2,(H,25,31)",[O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",large
+CHEMBL1718800,3.5,C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3,"InChI=1S/C17H16N4/c1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21)",[C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],2-[3-(1h-benzimidazol-2-yl)propyl]-1h-benzimidazole,very large
+CHEMBL1917442,1.71,Cc1ccc2c(c1)c(Sc3ccccc3Cl)c(C)n2CC(=O)O,"InChI=1S/C18H16ClNO2S/c1-11-7-8-15-13(9-11)18(12(2)20(15)10-17(21)22)23-16-6-4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,21,22)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],"2-[3-(2-chlorophenyl)sulfanyl-2,5-dimethylindol-1-yl]acetic acid",medium
+CHEMBL1363,0.42,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,"InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],n-[2-hydroxy-5-[(1r)-1-hydroxy-2-[[(2r)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide,small
+CHEMBL234952,3.4,OC[C@H](O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3,"InChI=1S/C21H20ClN3O4/c22-14-5-6-16-13(7-14)9-17(23-16)20(28)24-18-8-12-3-1-2-4-19(12)25(21(18)29)10-15(27)11-26/h1-7,9,15,18,23,26-27H,8,10-11H2,(H,24,28)/t15-,18?/m1/s1",[O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],"5-chloro-n-[1-[(2r)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-1h-indole-2-carboxamide",very large
+CHEMBL189963,0.8,CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O,"InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=N][=O],"6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[6,5-d]pyrimidin-7-one",small
+CHEMBL2036577,2.51,CC(=O)N1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2,"InChI=1S/C21H21FN6O3/c1-14(29)27-10-12-28(13-11-27)16-8-6-15(7-9-16)23-19(30)20-25-26-21(31-20)24-18-5-3-2-4-17(18)22/h2-9H,10-13H2,1H3,(H,23,30)(H,24,26)",[C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=Ring1][=N][C][=C][Ring2][Ring1][=Branch1],"n-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[(2-fluorophenyl)amino]-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL359810,2.76,CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3c(F)cccc3F)c4ccccc4F,"InChI=1S/C26H22F3N3O2/c1-16-24(18-10-5-6-11-20(18)27)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-21(28)12-7-13-22(19)29/h2-13,23H,14-15,30H2,1H3/t23-/m0/s1",[C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F],"3-[(2r)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione",large
+CHEMBL750,0.55,OS(=N)(=O)Cc1noc2ccccc12,"InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)",[O][S][=Branch1][C][=N][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],"1,2-benzoxazol-3-ylmethanesulfonimidic acid",small
+CHEMBL555013,3.28,Clc1ccc2[nH]ccc2c1,"InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",[Cl][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],5-chloro-1h-indole,large
+CHEMBL327504,3.5,CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(F)ccc3[nH]2,"InChI=1S/C20H20FN3O2/c1-24(2)20(26)18(10-13-6-4-3-5-7-13)23-19(25)17-12-14-11-15(21)8-9-16(14)22-17/h3-9,11-12,18,22H,10H2,1-2H3,(H,23,25)/t18-/m0/s1",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],n-[(2s)-1-dimethylamino-1-oxo-3-phenylpropan-2-yl]-5-fluoro-1h-indole-2-carboxamide,very large
+CHEMBL304087,3.6,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1c4ocnc4,"InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1",[C][O][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch2][C][O][C][=N][C][=Ring1][Branch1],"[(3s)-oxolan-3-yl] n-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate",very large
+CHEMBL2171035,2.59,Clc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,"InChI=1S/C23H26Cl3N3O4S/c24-16-1-4-20(5-2-16)34(31,32)27-23(30)29-11-7-17(8-12-29)28-13-9-18(10-14-28)33-19-3-6-21(25)22(26)15-19/h1-6,15,17-18H,7-14H2,(H,27,30)",[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"n-(4-chlorophenyl)sulfonyl-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxamide",large
+CHEMBL7728,1.5,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=O],"5-(1-cyclohexenyl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione",medium
+CHEMBL219916,3.45,Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1,"InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)",[Cl][C][=C][C][=C][N][Branch2][Ring1][S][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],6-chloro-3-[1-[3-(2-oxo-3h-benzimidazol-1-yl)propyl]piperidin-4-yl]-1h-benzimidazol-2-one,very large
+CHEMBL1255978,2.8,CC1=C(C(=O)Oc2cc(O)ccc12)c3ccc(O)cc3,"InChI=1S/C16H12O4/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,17-18H,1H3",[C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one,large
+CHEMBL9,-0.87,CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCNCC3,"InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)",[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch1][C][=C][Ring1][#C][Ring1][#Branch1][N][C][C][N][C][C][Ring1][=Branch1],1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid,very small
+CHEMBL117869,0.66,COC(=O)c1c(O)cccc1OC\C=C\c2ccc(F)c(c2)c3onc(c3)C(=O)O,"InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][\C][=C][\C][=C][C][=C][Branch1][C][F][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][N][=C][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][O],"5-[2-fluoro-5-[(e)-3-(3-hydroxy-2-methoxycarbonylphenoxy)prop-1-enyl]phenyl]-1,2-oxazole-3-carboxylic acid",small
+CHEMBL48082,1.68,Nc1nccc(n1)c2c[nH]c3ccccc23,"InChI=1S/C12H10N4/c13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H,(H2,13,14,16)",[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],4-(1h-indol-3-yl)pyrimidin-2-amine,medium
+CHEMBL279416,0.3,Fc1ccc(cc1)c2ncn(C3CCNCC3)c2c4ccncc4,"InChI=1S/C19H19FN4/c20-16-3-1-14(2-4-16)18-19(15-5-9-21-10-6-15)24(13-23-18)17-7-11-22-12-8-17/h1-6,9-10,13,17,22H,7-8,11-12H2",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1],4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyridine,small
+CHEMBL376632,2.5,Cc1cc(nc(n1)n2ccnc2)N3CCC[C@@H]3C(=O)NCCc4ccc5OCOc5c4,"InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1",[C][C][=C][C][=Branch1][#C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],"(2r)-n-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-2-carboxamide",large
+CHEMBL488085,2.45,CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N(C)C)n2,"InChI=1S/C20H24N6O/c1-13(2)26-14(3)22-12-18(26)17-10-11-21-20(24-17)23-16-8-6-15(7-9-16)19(27)25(4)5/h6-13H,1-5H3,(H,21,23,24)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring2][Ring1][C],"n,n-dimethyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide",large
+CHEMBL179701,2.64,C=CCCCCCCCCC(=O)N[C@H]1CCC(=O)NC1=O,"InChI=1S/C16H26N2O3/c1-2-3-4-5-6-7-8-9-10-14(19)17-13-11-12-15(20)18-16(13)21/h2,13H,1,3-12H2,(H,17,19)(H,18,20,21)/t13-/m0/s1",[C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],"n-[(3s)-2,6-dioxopiperidin-3-yl]undec-10-enamide",large
+CHEMBL2094588,2.62,Clc1ccc(cc1)C(=O)CN2C3=NCCN3c4ccccc24,"InChI=1S/C17H14ClN3O/c18-13-7-5-12(6-8-13)16(22)11-21-15-4-2-1-3-14(15)20-10-9-19-17(20)21/h1-8H,9-11H2",[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1],"1-(4-chlorophenyl)-2-(1,2-dihydroimidazo[2,1-b]benzimidazol-4-yl)ethanone",large
+CHEMBL2087433,0.3,COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N2CCC(CC2)C3CCN(C)CC3,"InChI=1S/C25H41N3O5S/c1-19-16-23(32-5)17-20(2)25(19)34(30,31)27(4)14-15-33-18-24(29)28-12-8-22(9-13-28)21-6-10-26(3)11-7-21/h16-17,21-22H,6-15,18H2,1-5H3",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],"4-methoxy-n,2,6-trimethyl-n-[2-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide",small
+CHEMBL1525826,-0.65,COc1nccnc1NS(=O)(=O)c2ccc(N)cc2,"InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)",[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],4-amino-n-(3-methoxypyrazin-2-yl)benzenesulfonamide,very small
+CHEMBL1917449,0.4,CC(=O)Nc1cccc2c1c(c(C)n2CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3,"InChI=1S/C19H17ClN2O5S/c1-11-19(28(26,27)14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2-[4-acetamido-3-(4-chlorophenyl)sulfonyl-2-methylindol-1-yl]acetic acid,small
+CHEMBL1197102,2.6,NC1CCc2cc(OC(=O)c3ccccc3)c(OC(=O)c4ccccc4)cc2C1,"InChI=1S/C24H21NO4/c25-20-12-11-18-14-21(28-23(26)16-7-3-1-4-8-16)22(15-19(18)13-20)29-24(27)17-9-5-2-6-10-17/h1-10,14-15,20H,11-13,25H2",[N][C][C][C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N],"[7-amino-3-(benzoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] benzoate",large
+CHEMBL1351138,1.55,CC(C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1,"InChI=1S/C12H12N2O3/c1-6(2)10(15)13-7-3-4-8-9(5-7)12(17)14-11(8)16/h3-6H,1-2H3,(H,13,15)(H,14,16,17)",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O],"n-(1,3-dioxoisoindol-5-yl)-2-methylpropanamide",medium
+CHEMBL1324,0.74,Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+](=O)[O-],"InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1],"(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone",small
+CHEMBL1917454,1.26,Cc1c(Oc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O,"InChI=1S/C17H13ClFNO3/c1-10-17(23-13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)",[C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],2-[3-(4-chlorophenoxy)-5-fluoro-2-methylindol-1-yl]acetic acid,medium
+CHEMBL1916536,1.78,COc1ccc2SCC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,"InChI=1S/C24H30N4O4S/c1-30-19-2-3-23-20(13-19)28(24(29)16-33-23)9-8-27-6-4-17(5-7-27)25-14-18-12-21-22(15-26-18)32-11-10-31-21/h2-3,12-13,15,17,25H,4-11,14,16H2,1H3",[C][O][C][=C][C][=C][S][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],"4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-d]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxy-1,4-benzothiazin-3-one",medium
+CHEMBL436826,4.25,CCOc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(cc5)C(F)(F)F,"InChI=1S/C33H29F3N4O3/c1-3-43-27-16-14-26(15-17-27)40-31(38-29-9-5-4-8-28(29)32(40)42)22(2)39(21-24-7-6-18-37-20-24)30(41)19-23-10-12-25(13-11-23)33(34,35)36/h4-18,20,22H,3,19,21H2,1-2H3/t22-/m1/s1",[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],n-[(1r)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-n-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide,very large
+CHEMBL405790,4.15,Brc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3,"InChI=1S/C18H22BrNO/c19-16-4-2-1-3-15(16)17(21)20-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)",[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-bromobenzamide,very large
+CHEMBL797,0.68,CN1C(=O)CC(C1=O)c2ccccc2,"InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",[C][N][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-methyl-3-phenylpyrrolidine-2,5-dione",small
+CHEMBL1411716,3.49,CSc1ccc(cc1)C(=O)C(C)(C)N2CCOCC2,"InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3",[C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one,very large
+CHEMBL140689,2.7,CCN1C(=O)C=Cc2cnc(Nc3ccc(OC)c(OC)c3)nc12,"InChI=1S/C17H18N4O3/c1-4-21-15(22)8-5-11-10-18-17(20-16(11)21)19-12-6-7-13(23-2)14(9-12)24-3/h5-10H,4H2,1-3H3,(H,18,19,20)",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1][Ring1][P],"2-[(3,4-dimethoxyphenyl)amino]-8-ethylpyrido[6,5-d]pyrimidin-7-one",large
+CHEMBL473,0.6,CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2,"InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3",[C][N][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][O],n-[4-[2-[2-(4-methanesulfonamidophenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfonamide,small
+CHEMBL2036751,1.94,CCN1CCC[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,"InChI=1S/C19H28Cl2N4O/c1-2-23-7-3-4-15(13-23)14-24-8-10-25(11-9-24)19(26)22-16-5-6-17(20)18(21)12-16/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,22,26)/t15-/m1/s1",[C][C][N][C][C][C][C@@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],"n-(3,4-dichlorophenyl)-4-[[(3r)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide",medium
+CHEMBL441550,2.55,CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCS(=O)(=O)C4,"InChI=1S/C22H22F3N3O5S2/c1-12(2)28-20-17(18(29)26(3)21(28)31)16(19(30)27-8-9-35(32,33)11-27)15(34-20)10-13-6-4-5-7-14(13)22(23,24)25/h4-7,12H,8-11H2,1-3H3",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],"5-(1,1-dioxo1,3-thiazolidine-3-carbonyl)-3-methyl-1-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-e]pyrimidine-2,4-dione",large
+CHEMBL112880,2.26,COc1cc(OC)cc(c1)C2=CC=C(NC(=O)OCc3ccccc3)C(=O)N2CC(=O)NC(C(C)C)C(=O)C(F)(F)F,"InChI=1S/C29H30F3N3O7/c1-17(2)25(26(37)29(30,31)32)34-24(36)15-35-23(19-12-20(40-3)14-21(13-19)41-4)11-10-22(27(35)38)33-28(39)42-16-18-8-6-5-7-9-18/h5-14,17,25H,15-16H2,1-4H3,(H,33,39)(H,34,36)",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"phenylmethyl n-[6-(3,5-dimethoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyridin-3-yl]carbamate",large
+CHEMBL206266,2.32,COc1cc2c(Nc3ncc(NC(=O)c4ccccc4)cn3)ncnc2cc1OCCCN5CCOCC5,"InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)33-27-28-16-20(17-29-27)32-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,32,35)(H,28,29,30,31,33)",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],n-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-5-yl]benzamide,large
+CHEMBL1418939,3.1,COc1cnc(nc1Oc2ccc(F)cc2F)c3ccccn3,"InChI=1S/C16H11F2N3O2/c1-22-14-9-20-15(12-4-2-3-7-19-12)21-16(14)23-13-6-5-10(17)8-11(13)18/h2-9H,1H3",[C][O][C][=C][N][=C][Branch2][Ring1][C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=N][Ring1][=Branch1],"4-(2,4-difluorophenoxy)-5-methoxy-2-pyridin-2-ylpyrimidine",large
+CHEMBL567508,1.84,NC(=O)c1c(N)sc2CCCCc12,"InChI=1S/C9H12N2OS/c10-8(12)7-5-3-1-2-4-6(5)13-9(7)11/h1-4,11H2,(H2,10,12)",[N][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][C][C][C][C][C][Ring1][#Branch2][=Ring1][=Branch1],"2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide",medium
+CHEMBL1426965,3.29,FC(F)(F)c1nnc2ccc(nn12)N3CCCCCC3,"InChI=1S/C12H14F3N5/c13-12(14,15)11-17-16-9-5-6-10(18-20(9)11)19-7-3-1-2-4-8-19/h5-6H,1-4,7-8H2",[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1],"6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazine",large
+CHEMBL181326,3.37,OCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)c3ccccc3,"InChI=1S/C19H18ClN3O3/c20-14-6-7-16-13(10-14)11-17(22-16)19(26)21-12-18(25)23(8-9-24)15-4-2-1-3-5-15/h1-7,10-11,22,24H,8-9,12H2,(H,21,26)",[O][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],5-chloro-n-[2-(2-hydroxyethyl-phenylamino)-2-oxoethyl]-1h-indole-2-carboxamide,very large
+CHEMBL212689,2.2,CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1",[C][C][N][Branch2][Branch1][Ring1][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],"n-[1-[(3r)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-n-ethyl-2-(4-methylsulfonylphenyl)acetamide",large
+CHEMBL218628,1.77,CNc1nc2ccccc2n1Cc3sc4N(CC(C)C)C(=O)N(C)C(=O)c4c3C(=O)N5C[C@H](O)CO5,"InChI=1S/C24H28N6O5S/c1-13(2)9-29-22-19(20(32)27(4)24(29)34)18(21(33)30-10-14(31)12-35-30)17(36-22)11-28-16-8-6-5-7-15(16)26-23(28)25-3/h5-8,13-14,31H,9-12H2,1-4H3,(H,25,26)/t14-/m0/s1",[C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][S][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=N][C][=Ring1][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1],"5-[(4s)-4-hydroxy1,2-oxazolidine-2-carbonyl]-3-methyl-6-[(2-methylaminobenzimidazol-1-yl)methyl]-1-(2-methylpropyl)thieno[3,2-e]pyrimidine-2,4-dione",medium
+CHEMBL682,2.9,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,"InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)",[C][C][N][Branch1][Ring1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O],4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol,large
+CHEMBL2036568,3.6,Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(N4CCOCC4)c(F)c3,"InChI=1S/C19H17F2N5O3/c20-13-3-1-2-4-15(13)23-19-25-24-18(29-19)17(27)22-12-5-6-16(14(21)11-12)26-7-9-28-10-8-26/h1-6,11H,7-10H2,(H,22,27)(H,23,25)",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],"n-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(2-fluorophenyl)amino]-1,3,4-oxadiazole-2-carboxamide",very large
+CHEMBL181,1.05,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,"InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)",[C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][=N],"7-chloro-3-methyl-4h-benzo[e][1,2,4]thiadiazine 1,1-dioxide",medium
+CHEMBL1652621,2.36,CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)CCc4c3,"InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+",[C][N][Branch1][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][\C][=C][\C][=C][N][=C][N][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring1][O],"(e)-n-methyl-n-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5h-1,8-naphthyridin-3-yl)prop-2-enamide",large
+CHEMBL192666,2.9,Fc1ccc(F)c(NS(=O)(=O)c2ccc(Cl)cc2)c1,"InChI=1S/C12H8ClF2NO2S/c13-8-1-4-10(5-2-8)19(17,18)16-12-7-9(14)3-6-11(12)15/h1-7,16H",[F][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C],"4-chloro-n-(2,5-difluorophenyl)benzenesulfonamide",large
+CHEMBL277863,2.05,COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3,"InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1",[C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"methyl (3r)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate",medium
+CHEMBL1393651,3.1,CCN(C(=O)Nc1ccccc1)c2ccccc2,"InChI=1S/C15H16N2O/c1-2-17(14-11-7-4-8-12-14)15(18)16-13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,16,18)",[C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-ethyl-1,3-di(phenyl)urea",large
+CHEMBL503605,1.65,Clc1ccc2[nH]c(cc2c1)C(=O)N3CCNCC3,"InChI=1S/C13H14ClN3O/c14-10-1-2-11-9(7-10)8-12(16-11)13(18)17-5-3-15-4-6-17/h1-2,7-8,15-16H,3-6H2",[Cl][C][=C][C][=C][NH1][C][=Branch1][Branch2][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1],(5-chloro-1h-indol-2-yl)-piperazin-1-ylmethanone,medium
+CHEMBL2316396,4.4,O=C(Nc1cccnc1C(=O)NCC2CCOCC2)c3cccc4ccccc34,"InChI=1S/C23H23N3O3/c27-22(19-8-3-6-17-5-1-2-7-18(17)19)26-20-9-4-12-24-21(20)23(28)25-15-16-10-13-29-14-11-16/h1-9,12,16H,10-11,13-15H2,(H,25,28)(H,26,27)",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3-(naphthalene-1-carbonylamino)-n-(oxan-4-ylmethyl)pyridine-2-carboxamide,very large
+CHEMBL578675,2.01,COc1cnc(nc1NC(C)C)c2ccccn2,"InChI=1S/C13H16N4O/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10/h4-9H,1-3H3,(H,15,16,17)",[C][O][C][=C][N][=C][Branch1][O][N][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],5-methoxy-n-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine,medium
+CHEMBL84158,-0.9,CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C,"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C],n-(2-diethylaminoethyl)-2-methoxy-5-methylsulfonylbenzamide,very small
+CHEMBL244521,3.6,CC(C)N1CCC[C@H](CN2C(=O)c3cc(ccc3N=C2C(C)C)c4ccc(F)cc4)C1,"InChI=1S/C26H32FN3O/c1-17(2)25-28-24-12-9-21(20-7-10-22(27)11-8-20)14-23(24)26(31)30(25)16-19-6-5-13-29(15-19)18(3)4/h7-12,14,17-19H,5-6,13,15-16H2,1-4H3/t19-/m0/s1",[C][C][Branch1][C][C][N][C][C][C][C@H1][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][N],6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3s)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one,very large
+CHEMBL190354,2.0,Brc1ccc(s1)N2C[C@@]3(CN4CCC3CC4)OC2=O,"InChI=1S/C13H15BrN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m1/s1",[Br][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][C@@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][O][C][Ring1][N][=O],"(5r)-3-(5-bromothiophen-2-yl)spiro[1,3-oxazolidine-5,8'-1-azabicyclo[2.2.2]octane]-2-one",medium
+CHEMBL295135,1.85,OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\3/CCN(C3=O)c4ccccc4,"InChI=1S/C20H14Cl2N2O3/c21-12-9-15(22)17-14(18(20(26)27)23-16(17)10-12)8-11-6-7-24(19(11)25)13-4-2-1-3-5-13/h1-5,8-10,23H,6-7H2,(H,26,27)/b11-8+",[O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][O][\C][=C][/C][C][N][Branch1][Branch1][C][\-Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"4,6-dichloro-3-[(e)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-1h-indole-2-carboxylic acid",medium
+CHEMBL382435,2.71,CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H38ClFN2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1",[C][C][N][Branch2][Branch1][Ring1][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-[1-[(3r)-3-(3-chloro-5-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-n-ethyl-2-(4-methylsulfonylphenyl)acetamide,large
+CHEMBL425518,2.35,CNC1CCN(C1)c2ccc(NC(=O)c3ccc(cc3)c4ccccc4)cn2,"InChI=1S/C23H24N4O/c1-24-21-13-14-27(16-21)22-12-11-20(15-25-22)26-23(28)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,15,21,24H,13-14,16H2,1H3,(H,26,28)",[C][N][C][C][C][N][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1],n-[6-(3-methylaminopyrrolidin-1-yl)pyridin-3-yl]-4-phenylbenzamide,large
+CHEMBL1231533,2.8,FC1(F)Oc2ccc(\C=C\3/SC(=O)NC3=O)cc2O1,"InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4-",[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][=N][\C][=C][/S][C][=Branch1][C][=O][N][C][\-Ring1][=Branch1][=O][C][=C][Ring1][=C][O][Ring2][Ring1][C],"(5z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione",large
+CHEMBL112924,1.13,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3cc[n+]([O-])cc3)C(=O)C(F)(F)F,"InChI=1S/C26H26F3N5O5/c1-16(2)22(23(36)26(27,28)29)32-21(35)15-34-20(18-6-4-3-5-7-18)9-8-19(24(34)37)31-25(38)30-14-17-10-12-33(39)13-11-17/h3-13,16,22H,14-15H2,1-2H3,(H,32,35)(H2,30,31,38)",[C][C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[3-[(1-oxidopyridin-1-ium-4-yl)methylcarbamoylamino]-2-oxo-6-phenylpyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL1456,2.26,COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OCCN3CCOCC3,"InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+",[C][O][C][=C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][N][C][\C][=C][Branch1][C][/C][\C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][C][Ring1][=Branch1],"2-morpholin-4-ylethyl (e)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-5-yl)-4-methylhex-4-enoate
+2-morpholin-4-ylethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1h-2-benzofuran-5-yl)-4-methylhex-4-enoate",large
+CHEMBL1460615,1.4,OC1CS(=O)(=O)CC1N2CCC(CC2)c3ccccc3,"InChI=1S/C15H21NO3S/c17-15-11-20(18,19)10-14(15)16-8-6-13(7-9-16)12-4-2-1-3-5-12/h1-5,13-15,17H,6-11H2",[O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1,1-dioxo-4-(4-phenylpiperidin-1-yl)thiolan-3-ol",medium
+CHEMBL128637,1.62,COc1ccc2[nH]c(cc2c1)C(=O)N3CCN(C)CC3,"InChI=1S/C15H19N3O2/c1-17-5-7-18(8-6-17)15(19)14-10-11-9-12(20-2)3-4-13(11)16-14/h3-4,9-10,16H,5-8H2,1-2H3",[C][O][C][=C][C][=C][NH1][C][=Branch1][Branch2][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],(5-methoxy-1h-indol-2-yl)-(4-methylpiperazin-1-yl)methanone,medium
+CHEMBL1893999,2.8,CC(C)C1NCCc2c1sc3ccccc23,"InChI=1S/C14H17NS/c1-9(2)13-14-11(7-8-15-13)10-5-3-4-6-12(10)16-14/h3-6,9,13,15H,7-8H2,1-2H3",[C][C][Branch1][C][C][C][N][C][C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],"1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine",large
+CHEMBL191003,1.87,Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F,"InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)",[N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=N][N][Ring1][S][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],"4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide",medium
+CHEMBL1458292,4.13,CCCCCc1ccc(cc1)c2nnc(N)s2,"InChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-15-16-13(14)17-12/h6-9H,2-5H2,1H3,(H2,14,16)",[C][C][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1],"5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine",very large
+CHEMBL1461445,2.89,Cc1sc2ncnc(SCC(=O)N3CCCC3)c2c1C,"InChI=1S/C14H17N3OS2/c1-9-10(2)20-14-12(9)13(15-8-16-14)19-7-11(18)17-5-3-4-6-17/h8H,3-7H2,1-2H3",[C][C][S][C][=N][C][=N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][=Ring2][Ring1][C][C],"2-(5,6-dimethylthieno[3,2-e]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone",large
+CHEMBL1573297,2.34,FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc34)nn12,"InChI=1S/C13H9F3N8/c14-13(15,16)12-20-19-11-6-5-10(21-24(11)12)17-7-23-9-4-2-1-3-8(9)18-22-23/h1-6H,7H2,(H,17,21)",[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][S][N][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][Ring1][P],"n-(benzotriazol-1-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-amine",large
+CHEMBL897,0.03,CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O,"InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)",[C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],4-(dipropylsulfamoyl)benzoic acid,small
+CHEMBL418841,1.78,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)C)C(=O)C(F)(F)F,"InChI=1S/C21H22F3N3O4/c1-12(2)18(19(30)21(22,23)24)26-17(29)11-27-16(14-7-5-4-6-8-14)10-9-15(20(27)31)25-13(3)28/h4-10,12,18H,11H2,1-3H3,(H,25,28)(H,26,29)",[C][C][Branch1][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-(3-acetamido-2-oxo-6-phenylpyridin-1-yl)-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL415,3.36,CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13,"InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3",[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][S][Ring1][#Branch1],"3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-n,n-dimethylpropan-1-amine",very large
+CHEMBL177756,0.0,OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24,"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1],2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid,small
+CHEMBL1201212,-0.71,COc1ccc(OC)c(c1)C(O)CNC(=O)CN,"InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N],"2-amino-n-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide",very small
+CHEMBL75435,-0.06,C[C@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1",[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],(2s)-2-[3-(benzoyl)phenyl]propanoic acid,small
+CHEMBL1736016,2.93,O=C(NC1CCCCC1)C2CCCN(C2)S(=O)(=O)c3cccs3,"InChI=1S/C16H24N2O3S2/c19-16(17-14-7-2-1-3-8-14)13-6-4-10-18(12-13)23(20,21)15-9-5-11-22-15/h5,9,11,13-14H,1-4,6-8,10,12H2,(H,17,19)",[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],n-cyclohexyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide,large
+CHEMBL1180257,0.6,CCC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4ccncc4,"InChI=1S/C19H15ClN4O3/c1-2-14(10-5-7-21-8-6-10)24-19(27)15-16(18(26)23-24)22-13-9-11(20)3-4-12(13)17(15)25/h3-9,14H,2H2,1H3,(H,22,25)(H,23,26)",[C][C][C][Branch2][Ring1][P][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1],"7-chloro-2-(1-pyridin-4-ylpropyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione",small
+CHEMBL1779512,1.44,COC[C@@H](O)CN1C(=O)C=NN(C1=O)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,"InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m0/s1",[C][O][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2],"2-chloro-n-[(1-hydroxycycloheptyl)methyl]-5-[4-[(2s)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide",medium
+CHEMBL1448605,3.63,CCNc1nc(N)c(s1)C(=O)c2ccc(Cl)s2,"InChI=1S/C10H10ClN3OS2/c1-2-13-10-14-9(12)8(17-10)7(15)5-3-4-6(11)16-5/h3-4H,2,12H2,1H3,(H,13,14)",[C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],"(4-amino-2-ethylamino-1,3-thiazol-5-yl)-(5-chlorothiophen-2-yl)methanone",very large
+CHEMBL234524,1.8,Oc1ccc(cc1)N2C(=O)c3ccc(O)cc3C2=O,"InChI=1S/C14H9NO4/c16-9-3-1-8(2-4-9)15-13(18)11-6-5-10(17)7-12(11)14(15)19/h1-7,16-17H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=O],"5-hydroxy-2-(4-hydroxyphenyl)isoindole-1,3-dione",medium
+CHEMBL1451838,-0.38,C1CCC(CC1)NC2CCCCC2,"InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2",[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],n-cyclohexylcyclohexanamine,very small
+CHEMBL366205,3.85,Oc1ccc(Br)cc1C(=O)C(=O)c2cc(Br)ccc2O,"InChI=1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H",[O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O],"1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione",very large
+CHEMBL274737,3.27,CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,"InChI=1S/C16H19N5OS2/c1-2-11(8-22)18-13-12-14(19-15(17)24-12)21-16(20-13)23-9-10-6-4-3-5-7-10/h3-7,11,22H,2,8-9H2,1H3,(H3,17,18,19,20,21)/t11-/m1/s1",[C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],"(2r)-2-[[2-amino-5-(phenylmethylsulfanyl)-[1,3]thiazolo[5,4-e]pyrimidin-7-yl]amino]butan-1-ol",large
+CHEMBL558,0.62,CC(N)COc1c(C)cccc1C,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3",[C][C][Branch1][C][N][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],"1-(2,6-dimethylphenoxy)propan-2-amine",small
+CHEMBL403296,2.59,CCCCC(O)c1[nH]c2cc(C)c(cc2c1CCc3ccccc3)C(=O)O,"InChI=1S/C23H27NO3/c1-3-4-10-21(25)22-17(12-11-16-8-6-5-7-9-16)19-14-18(23(26)27)15(2)13-20(19)24-22/h5-9,13-14,21,24-25H,3-4,10-12H2,1-2H3,(H,26,27)",[C][C][C][C][C][Branch1][C][O][C][NH1][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],2-(1-hydroxypentyl)-6-methyl-3-(2-phenylethyl)-1h-indole-5-carboxylic acid,large
+CHEMBL1343875,4.19,CC(C(=O)Nc1ccc(Cl)cc1)c2ncc(cc2Cl)C(F)(F)F,"InChI=1S/C15H11Cl2F3N2O/c1-8(14(23)22-11-4-2-10(16)3-5-11)13-12(17)6-9(7-21-13)15(18,19)20/h2-8H,1H3,(H,22,23)",[C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][F][Branch1][C][F][F],n-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanamide,very large
+CHEMBL434063,2.15,CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4ccccn4,"InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1",[C][N][Branch2][Ring2][#C][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],(2s)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-(methyl-pyridin-2-ylamino)ethoxy]phenyl]propanoic acid,large
+CHEMBL102047,1.58,CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1,"InChI=1S/C21H25N5O2/c1-26(2)14-18(27)15-28-19-10-8-17(9-11-19)24-21-22-13-12-20(25-21)23-16-6-4-3-5-7-16/h3-13,18,27H,14-15H2,1-2H3,(H2,22,23,24,25)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2],1-dimethylamino-3-[4-[[4-(phenylamino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol,medium
+CHEMBL8,-0.96,OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O,"InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)",[O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O],1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid,very small
+CHEMBL319136,3.6,CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(Cl)ccc3[nH]2,"InChI=1S/C21H22ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],"5-chloro-n-[(2s,3r)-4-dimethylamino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1h-indole-2-carboxamide",very large
+CHEMBL413065,2.55,CCc1nc2c(N)nc3ccccc3c2n1CC(C)C,"InChI=1S/C16H20N4/c1-4-13-19-14-15(20(13)9-10(2)3)11-7-5-6-8-12(11)18-16(14)17/h5-8,10H,4,9H2,1-3H3,(H2,17,18)",[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][C],"2-ethyl-1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine",large
+CHEMBL218490,0.27,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N,"InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1",[C][C][N][C@H1][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=Branch1][#Branch1][=C][C][Ring1][N][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],"(4s,6s)-4-ethylamino-6-methyl-7,7-dioxo-5,6-dihydro-4h-thieno[5,4-b]thiopyran-2-sulfonamide",small
+CHEMBL1783280,2.83,CCCNC(=O)c1nnc2c(cccc2c1N)c3cnccc3OC,"InChI=1S/C18H19N5O2/c1-3-8-21-18(24)17-15(19)12-6-4-5-11(16(12)22-23-17)13-10-20-9-7-14(13)25-2/h4-7,9-10H,3,8H2,1-2H3,(H2,19,22)(H,21,24)",[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C],4-amino-8-(4-methoxypyridin-3-yl)-n-propylcinnoline-3-carboxamide,large
+CHEMBL1255834,0.48,CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12,"InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3",[C][C][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][Branch1][#Branch2][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S][Ring1][=N],1-[5-(thiophen-2-ylmethoxy)-1h-indol-3-yl]propan-2-amine,small
+CHEMBL436281,0.75,C1CC2(CCN1)OC(c3ccccc3)c4ccccc24,"InChI=1S/C18H19NO/c1-2-6-14(7-3-1)17-15-8-4-5-9-16(15)18(20-17)10-12-19-13-11-18/h1-9,17,19H,10-13H2",[C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],"1-phenylspiro[1h-2-benzofuran-3,4'-piperidine]",small
+CHEMBL211866,1.38,CCN(C1CCN(CC[C@@H](c2ccccc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3/t31-/m0/s1",[C][C][N][Branch2][Ring2][N][C][C][C][N][Branch2][Ring1][S][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-ethyl-2-(4-methylsulfonylphenyl)-n-[1-[(3s)-3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide,medium
+CHEMBL831,3.24,CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24,"InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][S][Ring1][#Branch1],"8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,5]benzoxazepine",large
+CHEMBL126224,2.96,CN(C)CCCn1c2CCCCCCc2c3ccccc13,"InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3",[C][N][Branch1][C][C][C][C][C][N][C][C][C][C][C][C][C][C][=Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],"3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-n,n-dimethylpropan-1-amine",large
+CHEMBL1431859,1.13,NC(=O)c1cccnc1Oc2ccccc2,"InChI=1S/C12H10N2O2/c13-11(15)10-7-4-8-14-12(10)16-9-5-2-1-3-6-9/h1-8H,(H2,13,15)",[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(phenoxy)pyridine-3-carboxamide,medium
+CHEMBL578061,4.06,N(c1ccccc1)c2ccnc(Nc3ccccc3)n2,"InChI=1S/C16H14N4/c1-3-7-13(8-4-1)18-15-11-12-17-16(20-15)19-14-9-5-2-6-10-14/h1-12H,(H2,17,18,19,20)",[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],"n,n'-di(phenyl)pyrimidine-2,4-diamine",very large
+CHEMBL289330,1.2,CCN1CCC[C@H]1CNC(=O)c2cc(Br)cc(OC)c2OC,"InChI=1S/C16H23BrN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1",[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C],"5-bromo-n-[[(2s)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide",medium
+CHEMBL494480,0.54,CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24,"InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][S][Ring1][#Branch1],"n,n-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide",small
+CHEMBL317629,2.5,CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1,"InChI=1S/C21H24ClN5O2/c1-27(2)13-18(28)14-29-19-8-6-16(7-9-19)25-21-23-11-10-20(26-21)24-17-5-3-4-15(22)12-17/h3-12,18,28H,13-14H2,1-2H3,(H2,23,24,25,26)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],1-[4-[[4-[(3-chlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylaminopropan-2-ol,large
+CHEMBL1568309,1.0,CC(=O)Nc1ccccc1C,"InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],n-(2-methylphenyl)acetamide,medium
+CHEMBL393384,1.83,Clc1ccc(OC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C23H31ClN2O2/c24-21-2-1-19(28-18-3-5-25-6-4-18)10-20(21)22(27)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25H,3-9,11-14H2,(H,26,27)",[Cl][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-chloro-5-piperidin-4-yloxybenzamide,medium
+CHEMBL1429296,3.74,COc1ccccc1CN2C(C(=O)NC3CCC(C)CC3)c4ccccc4C2=O,"InChI=1S/C24H28N2O3/c1-16-11-13-18(14-12-16)25-23(27)22-19-8-4-5-9-20(19)24(28)26(22)15-17-7-3-6-10-21(17)29-2/h3-10,16,18,22H,11-15H2,1-2H3,(H,25,27)",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O],2-[(2-methoxyphenyl)methyl]-n-(4-methylcyclohexyl)-3-oxo-1h-isoindole-1-carboxamide,very large
+CHEMBL402011,2.89,C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N(C)C,"InChI=1S/C26H25N7O2/c1-17(26(34)32(2)3)35-23-9-6-8-21-24(23)25(29-16-28-21)31-19-10-11-22-18(13-19)14-30-33(22)15-20-7-4-5-12-27-20/h4-14,16-17H,15H2,1-3H3,(H,28,29,31)/t17-/m1/s1",[C][C@@H1][Branch2][Ring2][=C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],"(2r)-n,n-dimethyl-2-[4-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanamide",large
+CHEMBL227148,1.2,COCCNC(=O)c1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,"InChI=1S/C22H19ClN4O5/c1-32-8-7-24-20(29)13-4-2-3-12(9-13)11-27-22(31)17-18(21(30)26-27)25-16-10-14(23)5-6-15(16)19(17)28/h2-6,9-10H,7-8,11H2,1H3,(H,24,29)(H,25,28)(H,26,30)",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][=C][Ring2][Ring1][=Branch2],"3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-n-(2-methoxyethyl)benzamide",medium
+CHEMBL1570112,3.5,CCn1c2ccccc2c3cc(NC(=O)C)ccc13,"InChI=1S/C16H16N2O/c1-3-18-15-7-5-4-6-13(15)14-10-12(17-11(2)19)8-9-16(14)18/h4-10H,3H2,1-2H3,(H,17,19)",[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Ring1][P][Ring1][#Branch2],n-(9-ethylcarbazol-3-yl)acetamide,very large
+CHEMBL1917425,2.15,Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)cccc3n1CC(=O)O,"InChI=1S/C17H13Cl2NO2S/c1-10-17(23-12-7-5-11(18)6-8-12)16-13(19)3-2-4-14(16)20(10)9-15(21)22/h2-8H,9H2,1H3,(H,21,22)",[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],2-[4-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,large
+CHEMBL44326,3.7,Oc1cccc(c1)c2nc3ccc(O)cc3s2,"InChI=1S/C13H9NO2S/c15-9-3-1-2-8(6-9)13-14-11-5-4-10(16)7-12(11)17-13/h1-7,15-16H",[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],"2-(3-hydroxyphenyl)-1,3-benzothiazol-6-ol",very large
+CHEMBL1917443,-0.08,Cc1ccc2c(c1)c(Sc3ccc(cc3)S(=O)(=O)C)c(C)n2CC(=O)O,"InChI=1S/C19H19NO4S2/c1-12-4-9-17-16(10-12)19(13(2)20(17)11-18(21)22)25-14-5-7-15(8-6-14)26(3,23)24/h4-10H,11H2,1-3H3,(H,21,22)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],"2-[2,5-dimethyl-3-(4-methylsulfonylphenyl)sulfanylindol-1-yl]acetic acid",small
+CHEMBL224769,3.52,Cc1ccc(cc1S(=O)(=O)n2ccc(n2)c3c(C)nc4ccc(Br)cn34)[N+](=O)[O-],"InChI=1S/C18H14BrN5O4S/c1-11-3-5-14(24(25)26)9-16(11)29(27,28)23-8-7-15(21-23)18-12(2)20-17-6-4-13(19)10-22(17)18/h3-10H,1-2H3",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][C][Br][=C][N][Ring1][O][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],"6-bromo-2-methyl-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine",very large
+CHEMBL49,2.19,O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4,"InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2",[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1],"8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione",large
+CHEMBL12315,1.6,c1ccc2cnccc2c1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,[C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],isoquinoline,medium
+CHEMBL509406,2.41,CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F,"InChI=1S/C24H29F2N7O/c1-14(2)33-15(3)27-13-21(33)22-20(26)12-28-24(31-22)30-17-5-6-18(19(25)11-17)23(34)29-16-7-9-32(4)10-8-16/h5-6,11-14,16H,7-10H2,1-4H3,(H,29,34)(H,28,30,31)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][P][=N][C][=C][Ring2][Ring1][Branch2][F],2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-n-(1-methylpiperidin-4-yl)benzamide,large
+CHEMBL462192,2.02,CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CCCN(C)CC4)ncc2F,"InChI=1S/C24H30FN7O/c1-16(2)32-17(3)26-15-21(32)22-20(25)14-27-24(29-22)28-19-8-6-18(7-9-19)23(33)31-11-5-10-30(4)12-13-31/h6-9,14-16H,5,10-13H2,1-4H3,(H,27,28,29)",[C][C][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=N][C][=C][Ring2][Ring1][#Branch1][F],"[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone",medium
+CHEMBL271013,3.12,C[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13,"InChI=1S/C15H17N5OS2/c1-9(7-21)17-12-11-13(18-14(16)23-11)20-15(19-12)22-8-10-5-3-2-4-6-10/h2-6,9,21H,7-8H2,1H3,(H3,16,17,18,19,20)/t9-/m1/s1",[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],"(2r)-2-[[2-amino-5-(phenylmethylsulfanyl)-[1,3]thiazolo[5,4-e]pyrimidin-7-yl]amino]propan-1-ol",large
+CHEMBL24137,3.4,COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN4CCOCC4,"InChI=1S/C22H24ClFN4O3/c1-29-20-12-16-19(13-21(20)31-8-2-5-28-6-9-30-10-7-28)25-14-26-22(16)27-18-4-3-15(23)11-17(18)24/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)",[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],n-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine,very large
+CHEMBL399510,0.54,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,"InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C],4-amino-5-bromo-n-(2-diethylaminoethyl)-2-methoxybenzamide,small
+CHEMBL2086478,2.25,Cc1ccc(NC(=O)C=C)cc1,"InChI=1S/C10H11NO/c1-3-10(12)11-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3,(H,11,12)",[C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Ring1][O],n-(4-methylphenyl)prop-2-enamide,large
+CHEMBL32800,-0.06,CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2,"InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3",[C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],"5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol",small
+CHEMBL2,1.9,COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4,"InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)",[C][O][C][=C][C][=N][C][=Branch1][#C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][O][O][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],"[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-furan-2-ylmethanone",medium
+CHEMBL14642,2.51,CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc3cncn3C)c4ccccc4,"InChI=1S/C32H41N5O4/c1-4-8-29(38)32(24-9-6-5-7-10-24)15-17-37(18-16-32)31(40)28(19-23-11-13-26(41-3)14-12-23)35-30(39)27(33)20-25-21-34-22-36(25)2/h5-7,9-14,21-22,27-28H,4,8,15-20,33H2,1-3H3,(H,35,39)/t27-,28+/m0/s1",[C][C][C][C][=Branch1][C][=O][C][Branch2][Ring2][S][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],(2s)-2-amino-n-[(2r)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(3-methylimidazol-4-yl)propanamide,large
+CHEMBL459236,3.89,CCN1C(=O)C=Cc2cc(COc3cc(F)cc(c3)C4(CCOCC4)OC)ccc12,"InChI=1S/C24H26FNO4/c1-3-26-22-6-4-17(12-18(22)5-7-23(26)27)16-30-21-14-19(13-20(25)15-21)24(28-2)8-10-29-11-9-24/h4-7,12-15H,3,8-11,16H2,1-2H3",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C][O][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][N][Ring2][Ring1][#Branch1],1-ethyl-6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-one,very large
+CHEMBL448474,3.16,CC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc4c(N)ncnc14,"InChI=1S/C16H13ClN6O2S2/c1-8(24)25-6-5-23-14-11(13(18)19-7-20-14)22-15(23)27-16-21-10-4-2-3-9(17)12(10)26-16/h2-4,7H,5-6H2,1H3,(H2,18,19,20)",[C][C][=Branch1][C][=O][O][C][C][N][C][Branch2][Ring1][C][S][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch1],"2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate",large
+CHEMBL564,2.56,CN(C)CCCN1c2ccccc2Sc3ccccc13,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],"n,n-dimethyl-3-phenothiazin-10-ylpropan-1-amine",large
+CHEMBL418226,1.7,CCc1cc(OCc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5CCCCc5n1,"InChI=1S/C25H25N5O/c1-2-19-15-24(22-9-5-6-10-23(22)26-19)31-16-17-11-13-18(14-12-17)20-7-3-4-8-21(20)25-27-29-30-28-25/h3-4,7-8,11-15H,2,5-6,9-10,16H2,1H3,(H,27,28,29,30)",[C][C][C][=C][C][Branch2][Ring1][N][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][=C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=N],"2-ethyl-4-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydroquinoline",medium
+CHEMBL290663,1.33,O=C(NCCCN1CCCCC1)C(c2ccccc2)c3ccccc3,"InChI=1S/C22H28N2O/c25-22(23-15-10-18-24-16-8-3-9-17-24)21(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-2,4-7,11-14,21H,3,8-10,15-18H2,(H,23,25)",[O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2,2-di(phenyl)-n-(3-piperidin-1-ylpropyl)acetamide",medium
+CHEMBL224399,2.7,COc1cc(N2CCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5,"InChI=1S/C26H31N5O4/c1-29-7-9-31(10-8-29)23-16-20(34-2)15-21-24(32)17-22(28-25(21)23)26(33)27-18-3-5-19(6-4-18)30-11-13-35-14-12-30/h3-6,15-17H,7-14H2,1-2H3,(H,27,33)(H,28,32)",[C][O][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][N][C][=Branch1][=N][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],6-methoxy-8-(4-methylpiperazin-1-yl)-n-(4-morpholin-4-ylphenyl)-4-oxo-1h-quinoline-2-carboxamide,large
+CHEMBL1831214,2.43,NC(=O)Nc1cc(sc1C(=O)N)c2ccccc2,"InChI=1S/C12H11N3O2S/c13-11(16)10-8(15-12(14)17)6-9(18-10)7-4-2-1-3-5-7/h1-6H,(H2,13,16)(H3,14,15,17)",[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3-(carbamoylamino)-5-phenylthiophene-2-carboxamide,large
+CHEMBL114868,2.43,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)c3cccc(NC(=O)C)c3)C(=O)C(F)(F)F,"InChI=1S/C27H27F3N4O6S/c1-16(2)24(25(37)27(28,29)30)32-23(36)15-34-22(18-8-5-4-6-9-18)13-12-21(26(34)38)33-41(39,40)20-11-7-10-19(14-20)31-17(3)35/h4-14,16,24,33H,15H2,1-3H3,(H,31,35)(H,32,36)",[C][C][Branch1][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"n-[3-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenylpyridin-3-yl]sulfamoyl]phenyl]acetamide",large
+CHEMBL1314022,-0.91,CCN(c1ccccc1)c2cc(NC)[n+](C)c(C)n2,"InChI=1S/C15H20N4/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15/h6-11H,5H2,1-4H3/p+1",[C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][N][C][=N+1][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch2],"n-ethyl-n',1,2-trimethyl-n-phenylpyrimidin-1-ium-4,6-diamine",very small
+CHEMBL489514,2.3,Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1,"InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)",[C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Ring1][=N][N][=N][Ring2][Ring1][=Branch1],"2-amino-n-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide",large
+CHEMBL9967,-0.49,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1,"InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)",[C][N][C][C][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][S][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2],"11-[2-(4-methylpiperazin-1-yl)acetyl]-5h-pyrido[2,3-b][1,4]benzodiazepin-6-one",very small
+CHEMBL2364611,1.71,Cc1cccc(n1)c2nn3CCCc3c2c4ccnc5ccc(cc45)C(=O)N,"InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)",[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=N][N][C][C][C][C][Ring1][Branch1][=C][Ring1][Branch2][C][=C][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N],"4-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4h-pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide",medium
+CHEMBL1493,3.42,CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4,"InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3",[C][C][=C][Branch2][Ring1][#C][O][C][=C][Branch1][O][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate,very large
+CHEMBL6549,1.78,Nc1nc(N)c2cc(Br)ccc2n1,"InChI=1S/C8H7BrN4/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,(H4,10,11,12,13)",[N][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][N],"6-bromoquinazoline-2,4-diamine",medium
+CHEMBL456,0.02,CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,"InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)",[C][C][C][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][N][Cl],"2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid",small
+CHEMBL479,3.76,CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",[C][S][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine,very large
+CHEMBL1773,0.67,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O,"InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1",[C][C][C][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][=C][Ring1][#Branch1][F][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O],"pentyl n-[1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate",small
+CHEMBL2144380,3.16,COc1ccc(cc1OC)c2csc(NC(=O)c3c(C)onc3C)n2,"InChI=1S/C17H17N3O4S/c1-9-15(10(2)24-20-9)16(21)19-17-18-12(8-25-17)11-5-6-13(22-3)14(7-11)23-4/h5-8H,1-4H3,(H,18,19,21)",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][=N][Ring1][#C],"n-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide",large
+CHEMBL2030440,1.94,CS(=O)(=O)Cc1cc(nc(n1)c2ccccc2)N3CCOCC3,"InChI=1S/C16H19N3O3S/c1-23(20,21)12-14-11-15(19-7-9-22-10-8-19)18-16(17-14)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][S][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],4-(methylsulfonylmethyl)-6-morpholin-4-yl-2-phenylpyrimidine,medium
+CHEMBL1076330,2.69,Cn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3,"InChI=1S/C15H12N6S/c1-21-8-19-10(9-5-3-2-4-6-9)12(21)15-20-11-13(16)17-7-18-14(11)22-15/h2-8H,1H3,(H2,16,17,18)",[C][N][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][=C][Ring1][O][C][=N][C][C][Branch1][C][N][=N][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2],"2-(3-methyl-5-phenylimidazol-4-yl)-[1,3]thiazolo[4,5-e]pyrimidin-7-amine",large
+CHEMBL214849,1.28,CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,"InChI=1S/C28H33F2N7O4/c1-3-8-37(10-11-38)9-5-12-41-24-16-22-19(15-23(24)40-2)28(32-17-31-22)34-25-13-18(35-36-25)14-26(39)33-21-7-4-6-20(29)27(21)30/h4,6-7,13,15-17,38H,3,5,8-12,14H2,1-2H3,(H,33,39)(H2,31,32,34,35,36)",[C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C],"n-(2,3-difluorophenyl)-2-[5-[[7-[3-(2-hydroxyethyl-propylamino)propoxy]-6-methoxyquinazolin-4-yl]amino]-2h-pyrazol-3-yl]acetamide",medium
+CHEMBL11032,2.15,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,"InChI=1S/C25H24F3N5O5/c1-15(2)20(21(35)25(26,27)28)32-19(34)13-33-22(17-9-6-10-29-11-17)30-12-18(23(33)36)31-24(37)38-14-16-7-4-3-5-8-16/h3-12,15,20H,13-14H2,1-2H3,(H,31,37)(H,32,34)",[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"phenylmethyl n-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-pyridin-3-ylpyrimidin-5-yl]carbamate",large
+CHEMBL184817,0.6,OC(=O)CCn1c2ccccc2c3ccccc13,"InChI=1S/C15H13NO2/c17-15(18)9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,17,18)",[O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],3-carbazol-9-ylpropanoic acid,small
+CHEMBL1388277,3.31,CSc1ncccc1C(=O)NCCc2ccc(Cl)cc2,"InChI=1S/C15H15ClN2OS/c1-20-15-13(3-2-9-18-15)14(19)17-10-8-11-4-6-12(16)7-5-11/h2-7,9H,8,10H2,1H3,(H,17,19)",[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],n-[2-(4-chlorophenyl)ethyl]-2-methylsulfanylpyridine-3-carboxamide,very large
+CHEMBL6412,1.74,COc1nc(Cl)cnc1NS(=O)(=O)c2cccc3c(cccc23)N(C)C,"InChI=1S/C17H17ClN4O3S/c1-22(2)13-8-4-7-12-11(13)6-5-9-14(12)26(23,24)21-16-17(25-3)20-15(18)10-19-16/h4-10H,1-3H3,(H,19,21)",[C][O][C][=N][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C],n-(5-chloro-3-methoxypyrazin-2-yl)-5-dimethylaminonaphthalene-1-sulfonamide,medium
+CHEMBL403225,3.53,C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13,"InChI=1S/C15H14ClFN4O2S2/c1-7(5-22)18-12-11-13(21-15(23)25-11)20-14(19-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,22H,5-6H2,1H3,(H2,18,19,20,21,23)/t7-/m1/s1",[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],"5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-7-[[(2r)-1-hydroxypropan-2-yl]amino]-3h-[1,3]thiazolo[5,4-e]pyrimidin-2-one",very large
+CHEMBL20969,0.54,C1CC(CCN1)c2ccccc2,"InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2",[C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4-phenylpiperidine,small
+CHEMBL180155,3.1,CS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1,"InChI=1S/C32H38N2O3S/c1-3-21-34(32(35)25-26-14-16-30(17-15-26)38(2,36)37)29-18-22-33(23-19-29)24-20-31(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h3-17,29,31H,1,18-25H2,2H3",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][C],"n-[1-[3,3-di(phenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)-n-prop-2-enylacetamide",large
+CHEMBL385723,1.62,COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCC5,"InChI=1S/C23H25ClN4O4/c1-29-19-11-15-17(12-20(19)30-10-4-9-28-7-2-3-8-28)25-13-26-23(15)27-21-16(24)5-6-18-22(21)32-14-31-18/h5-6,11-13H,2-4,7-10,14H2,1H3,(H,25,26,27)",[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1],"n-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine",medium
+CHEMBL186720,2.53,CN(C)CCOc1ccccc1Cc2ccccc2,"InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"n,n-dimethyl-2-[2-(phenylmethyl)phenoxy]ethanamine",large
+CHEMBL1191,-1.33,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",[C][C][=N][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][S],"4-amino-n-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide",very small
+CHEMBL261713,3.23,ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c3ccc4ccccc4c3,"InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1",[O][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],(2r)-n-hydroxy-3-naphthalen-2-yl-2-(naphthalen-2-ylsulfonylamino)propanamide,large
+CHEMBL231450,0.74,COc1cc(\C=C/2\SC(=O)NC2=O)cc(OC)c1O,"InChI=1S/C12H11NO5S/c1-17-7-3-6(4-8(18-2)10(7)14)5-9-11(15)13-12(16)19-9/h3-5,14H,1-2H3,(H,13,15,16)/b9-5+",[C][O][C][=C][C][Branch1][=N][\C][=C][\S][C][=Branch1][C][=O][N][C][/-Ring1][=Branch1][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O],"(5e)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione",small
+CHEMBL2171015,2.14,Clc1ccc(OC2CCN(CC2)C3CCN(CC3)S(=O)(=O)NC(=O)c4ccccc4)cc1Cl,"InChI=1S/C23H27Cl2N3O4S/c24-21-7-6-20(16-22(21)25)32-19-10-12-27(13-11-19)18-8-14-28(15-9-18)33(30,31)26-23(29)17-4-2-1-3-5-17/h1-7,16,18-19H,8-15H2,(H,26,29)",[Cl][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][Cl],"n-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide",large
+CHEMBL339851,3.07,OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)C(F)(F)F,"InChI=1S/C17H10Cl2F3NO2/c18-12-3-1-9(5-13(12)19)8-23-14-4-2-11(17(20,21)22)6-10(14)7-15(23)16(24)25/h1-7H,8H2,(H,24,25)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F],"1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid",large
+CHEMBL266128,1.26,Nc1ncnc2ccccc12,"InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)",[N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],quinazolin-4-amine,medium
+CHEMBL1618018,-1.29,CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3,"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?",[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate",very small
+CHEMBL146855,0.6,C[C@H](N)COc1c(C)cccc1C,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1",[C][C@H1][Branch1][C][N][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],"(2s)-1-(2,6-dimethylphenoxy)propan-2-amine",small
+CHEMBL340978,1.3,CC(C(=O)O)c1ccc2oc(nc2c1)c3ccc(Cl)cc3,"InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)",[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][O][C][=Branch1][Branch2][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid",medium
+CHEMBL134194,3.29,Nc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl,"InChI=1S/C18H23ClN2O/c19-16-14(2-1-3-15(16)20)17(22)21-10-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13H,4-10,20H2,(H,21,22)",[N][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][Cl],n-(1-adamantylmethyl)-3-amino-2-chlorobenzamide,large
+CHEMBL489340,2.95,CC1=C(C(=O)c2ccc(O)cc2O1)c3ccccc3,"InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3",[C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],7-hydroxy-2-methyl-3-phenylchromen-4-one,large
+CHEMBL380005,1.88,CCN(C1CCN(CC[C@@H](c2ccc(F)cc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H39FN2O5S2/c1-4-35(32(36)23-24-5-13-29(14-6-24)41(2,37)38)28-17-20-34(21-18-28)22-19-31(25-7-11-27(33)12-8-25)26-9-15-30(16-10-26)42(3,39)40/h5-16,28,31H,4,17-23H2,1-3H3/t31-/m0/s1",[C][C][N][Branch2][Ring2][#C][C][C][C][N][Branch2][Ring2][Ring1][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-ethyl-n-[1-[(3s)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide,medium
+CHEMBL2036587,2.9,O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4ccccc4)nn3,"InChI=1S/C18H18N6O3/c25-16(17-22-23-18(27-17)21-13-4-2-1-3-5-13)20-14-6-7-15(19-12-14)24-8-10-26-11-9-24/h1-7,12H,8-11H2,(H,20,25)(H,21,23)",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][O][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=Ring1][N],"n-(6-morpholin-4-ylpyridin-3-yl)-5-(phenylamino)-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL1381989,1.29,CC1(C)CNC(=O)c2sc(nc2C1)N3CCOCC3,"InChI=1S/C13H19N3O2S/c1-13(2)7-9-10(11(17)14-8-13)19-12(15-9)16-3-5-18-6-4-16/h3-8H2,1-2H3,(H,14,17)",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][=Branch1][Branch2][=N][C][=Ring1][Branch1][C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1],"7,7-dimethyl-2-morpholin-4-yl-6,8-dihydro-5h-[1,3]thiazolo[5,4-c]azepin-4-one",medium
+CHEMBL1200374,2.98,C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O,"InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1",[C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][N][Ring1][#Branch1][C][C@@H1][Ring1][P][C][C][C][Ring2][Ring1][Ring2][=O],"(8r,9s,10r,13s,14s)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione",large
+CHEMBL487273,1.27,NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3,"InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1",[N][C][=Branch1][C][=O][N][C][S][C][=Branch2][Ring1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(carbamoylamino)-5-phenyl-n-[(3s)-piperidin-3-yl]thiophene-3-carboxamide,medium
+CHEMBL278078,1.0,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccccc3OC,"InChI=1S/C24H30N2O2/c1-4-26(5-2)24(27)20-12-10-18(11-13-20)23(19-14-16-25-17-15-19)21-8-6-7-9-22(21)28-3/h6-13,25H,4-5,14-17H2,1-3H3",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],"n,n-diethyl-4-[(2-methoxyphenyl)-piperidin-4-ylidenemethyl]benzamide",medium
+CHEMBL467399,1.67,COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C,"InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)",[C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][C][Cl][N][=C][Branch1][C][N][N][=C][Ring1][O][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C],"6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine",medium
+CHEMBL573108,2.32,CC(C)(C(=O)N)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br,"InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)",[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][=N][C][=C][Ring2][Ring1][Branch1][Br],"n'-[3-[[5-bromo-2-[[3-(pyrrolidine-1-carbonylamino)phenyl]amino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide",large
+CHEMBL1223458,2.29,CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4,"InChI=1S/C16H12N4O/c1-10-8-15-18-19-16(21)20(15)14-9-12(2-3-13(10)14)11-4-6-17-7-5-11/h2-9H,1H3,(H,19,21)",[C][C][=C][C][=N][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],"5-methyl-8-pyridin-4-yl-2h-[1,2,4]triazolo[4,5-a]quinolin-1-one",large
+CHEMBL475817,3.26,Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2Cl)cc1Cl,"InChI=1S/C20H13Cl2F3N4O2/c21-15-5-4-12(28-18(30)10-2-1-3-11(6-10)20(23,24)25)7-14(15)19(31)29-13-8-16(22)17(26)27-9-13/h1-9H,(H2,26,27)(H,28,30)(H,29,31)",[N][C][=N][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Ring1][Cl][C][=C][Ring2][Ring1][=N][Cl],n-(6-amino-5-chloropyridin-3-yl)-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide,large
+CHEMBL698,2.11,CCCCNc1ccc(cc1)C(=O)OCCN(C)C,"InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3",[C][C][C][C][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C],2-dimethylaminoethyl 4-butylaminobenzoate,large
+CHEMBL17860,0.48,CC(Oc1c(Cl)cccc1Cl)C2=NCCN2,"InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)",[C][C][Branch1][=C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][C][C][N][Ring1][Branch1],"2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1h-imidazole",small
+CHEMBL1917456,-0.98,Cc1c(Oc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O,"InChI=1S/C18H17ClN2O5S/c1-11-18(26-13-8-6-12(19)7-9-13)17-14(20-27(2,24)25)4-3-5-15(17)21(11)10-16(22)23/h3-9,20H,10H2,1-2H3,(H,22,23)",[C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O],2-[3-(4-chlorophenoxy)-4-methanesulfonamido-2-methylindol-1-yl]acetic acid,very small
+CHEMBL270995,3.19,C[C@H](COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C)OC(=O)[C@H](C)N,"InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1",[C][C@H1][Branch2][Ring2][Branch2][C][O][C][=C][N][N][=C][N][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][F][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N],"[(2r)-1-[4-[(4-fluoro-2-methyl-1h-indol-5-yl)oxy]-5-methylpyrrolo[5,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2s)-2-aminopropanoate",large
+CHEMBL339898,1.9,CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3cccc(c3)C(F)(F)F,"InChI=1S/C24H27F3N2O/c1-3-29(4-2)23(30)19-10-8-17(9-11-19)22(18-12-14-28-15-13-18)20-6-5-7-21(16-20)24(25,26)27/h5-11,16,28H,3-4,12-15H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"n,n-diethyl-4-[piperidin-4-ylidene-[3-(trifluoromethyl)phenyl]methyl]benzamide",medium
+CHEMBL472151,2.7,CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,"InChI=1S/C10H16ClNO3S2/c1-3-7(2)8(6-13)12-17(14,15)10-5-4-9(11)16-10/h4-5,7-8,12-13H,3,6H2,1-2H3/t7-,8+/m0/s1",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],"5-chloro-n-[(2s,3s)-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide",large
+CHEMBL1219,-0.69,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,"InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)",[C][O][C][C][C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C][C],2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]-1h-benzimidazole,very small
+CHEMBL2140153,3.84,O=C1OC(=Cc2ccccc12)c3ccccc3,InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H,[O][=C][O][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-phenylisochromen-1-one,very large
+CHEMBL267144,2.03,CC(C)[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O,"InChI=1S/C15H22N2O2/c1-10(2)14-15(19)16-12(9-18)8-11-6-4-5-7-13(11)17(14)3/h4-7,10,12,14,18H,8-9H2,1-3H3,(H,16,19)/t12-,14-/m0/s1",[C][C][Branch1][C][C][C@@H1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][Ring1][C][O][N][C][Ring1][#C][=O],"(2s,5s)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one",medium
+CHEMBL170307,1.78,CC(=O)NCc1ccc(CN2CCN(CC2)c3ccccc3)cc1,"InChI=1S/C20H25N3O/c1-17(24)21-15-18-7-9-19(10-8-18)16-22-11-13-23(14-12-22)20-5-3-2-4-6-20/h2-10H,11-16H2,1H3,(H,21,24)",[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],n-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]acetamide,medium
+CHEMBL14121,2.93,COc1ccc(CN2C(=O)NC3=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C3=O)c4ccccc4)C2=O)cc1,"InChI=1S/C29H27F3N4O6/c1-16(2)23(25(38)29(30,31)32)33-22(37)15-35-21(18-7-5-4-6-8-18)13-20-24(27(35)40)34-28(41)36(26(20)39)14-17-9-11-19(42-3)12-10-17/h4-13,16,23H,14-15H2,1-3H3,(H,33,37)(H,34,41)",[C][O][C][=C][C][=C][Branch2][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][P][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S][=O][C][=C][Ring2][Ring2][Branch2],"2-[3-[(4-methoxyphenyl)methyl]-2,4,8-trioxo-6-phenyl-1h-pyrido[3,4-d]pyrimidin-7-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",large
+CHEMBL57990,2.9,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C,"InChI=1S/C20H22ClFN4O2/c1-26(2)7-4-8-28-19-10-14-17(11-18(19)27-3)23-12-24-20(14)25-13-5-6-16(22)15(21)9-13/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,24,25)",[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][C][C][C],n-(3-chloro-4-fluorophenyl)-6-(3-dimethylaminopropoxy)-7-methoxyquinazolin-4-amine,large
+CHEMBL1475,3.47,CC1=CC(=O)Oc2c(C)c3oc(C)cc3cc12,"InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3",[C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][=C][Ring1][S][Ring1][O],"2,5,9-trimethylpyrano[5,6-f][1]benzoxol-7-one",very large
+CHEMBL2036758,1.62,CC(C)N1CCC[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,"InChI=1S/C20H30Cl2N4O/c1-15(2)26-7-3-4-16(14-26)13-24-8-10-25(11-9-24)20(27)23-17-5-6-18(21)19(22)12-17/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1",[C][C][Branch1][C][C][N][C][C][C][C@@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],"n-(3,4-dichlorophenyl)-4-[[(3s)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide",medium
+CHEMBL1272,2.31,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O,"InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1",[C][C][O][C][=C][C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O],2-ethoxy-4-[2-[[(1s)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid,large
+CHEMBL71,3.37,CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1],"3-(2-chlorophenothiazin-10-yl)-n,n-dimethylpropan-1-amine",very large
+CHEMBL570015,2.69,COc1cccc(Nc2c(cnc3c(C)cc(cc23)S(=O)(=O)c4cccc(c4)C(=O)N(C)C)C(=O)N)c1,"InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)",[C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch1][N][C][=C][Branch2][Ring2][N][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][=C][Ring2][Ring2][Ring1],6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide,large
+CHEMBL179242,2.78,O=C1C=C(N=C2N1C=Cc3ccccc23)N4CCOCC4,"InChI=1S/C16H15N3O2/c20-15-11-14(18-7-9-21-10-8-18)17-16-13-4-2-1-3-12(13)5-6-19(15)16/h1-6,11H,7-10H2",[O][=C][C][=C][Branch2][Ring1][C][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],"2-morpholin-4-ylpyrimido[2,3-a]isoquinolin-4-one",large
+CHEMBL1439795,1.3,O=S(=O)(N1CCOCC1)c2cccc(c2)c3cn4cccnc4n3,"InChI=1S/C16H16N4O3S/c21-24(22,20-7-9-23-10-8-20)14-4-1-3-13(11-14)15-12-19-6-2-5-17-16(19)18-15/h1-6,11-12H,7-10H2",[O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2],"2-(3-morpholin-4-ylsulfonylphenyl)imidazo[1,2-a]pyrimidine",medium
+CHEMBL81324,1.94,Clc1ccc(cc1)C(N2CCNCC2)c3ccccc3,"InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2",[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1-[(4-chlorophenyl)-phenylmethyl]piperazine,medium
+CHEMBL2031464,2.25,CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CCC5,"InChI=1S/C25H29N5O2/c1-17-6-7-18(24(31)27-19-4-3-5-19)14-23(17)30-16-26-22-9-8-20(15-21(22)25(30)32)29-12-10-28(2)11-13-29/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H,27,31)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2],n-cyclobutyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]benzamide,large
+CHEMBL1302851,4.13,CC(C)(C)NC(=O)C(N(Cc1occc1)C(=O)c2ccc([nH]2)c3ccccc3)c4ccncc4,"InChI=1S/C27H28N4O3/c1-27(2,3)30-25(32)24(20-13-15-28-16-14-20)31(18-21-10-7-17-34-21)26(33)23-12-11-22(29-23)19-8-5-4-6-9-19/h4-17,24,29H,18H2,1-3H3,(H,30,32)",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][N][Branch1][=Branch2][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],n-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-n-(furan-2-ylmethyl)-5-phenyl-1h-pyrrole-2-carboxamide,very large
+CHEMBL454,1.48,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)",[C][C][Branch1][C][C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],"5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione",medium
+CHEMBL2312487,1.81,CCOC(=O)C1=COc2ccccc2C1=O,"InChI=1S/C12H10O4/c1-2-15-12(14)9-7-16-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3",[C][C][O][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],ethyl 4-oxochromene-3-carboxylate,medium
+CHEMBL218468,1.95,CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccc(F)cc34)c2C(=O)N5CC[C@@H](O)C5,"InChI=1S/C26H27FN4O4S/c1-14(2)12-31-25-22(23(33)29(3)26(31)35)21(24(34)30-9-7-17(32)13-30)20(36-25)10-15-6-8-28-19-5-4-16(27)11-18(15)19/h4-6,8,11,14,17,32H,7,9-10,12-13H2,1-3H3/t17-/m1/s1",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],"6-[(6-fluoroquinolin-4-yl)methyl]-5-[(3r)-3-hydroxypyrrolidine-1-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[4,5-e]pyrimidine-2,4-dione",medium
+CHEMBL306835,2.1,C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCCCO)C(F)(F)F,"InChI=1S/C13H16ClF3N2O5S/c1-12(22,13(15,16)17)11(21)19-10-4-3-8(7-9(10)14)25(23,24)18-5-2-6-20/h3-4,7,18,20,22H,2,5-6H2,1H3,(H,19,21)/t12-/m1/s1",[C][C@@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][F][Branch1][C][F][F],"(2r)-n-[2-chloro-4-(3-hydroxypropylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide",large
+CHEMBL255130,1.42,COc1ccc(\C=C\2/SC(=S)NC2=O)cc1OC,"InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6-",[C][O][C][=C][C][=C][Branch1][=N][\C][=C][/S][C][=Branch1][C][=S][N][C][\-Ring1][=Branch1][=O][C][=C][Ring1][=C][O][C],"(5z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
+5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one",medium
+CHEMBL480825,2.9,COc1cc2ncc(C(=O)N)c(Nc3cc(F)ccc3F)c2cc1OC,"InChI=1S/C18H15F2N3O3/c1-25-15-6-10-13(7-16(15)26-2)22-8-11(18(21)24)17(10)23-14-5-9(19)3-4-12(14)20/h3-8H,1-2H3,(H2,21,24)(H,22,23)",[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],"4-[(2,5-difluorophenyl)amino]-6,7-dimethoxyquinoline-3-carboxamide",large
+CHEMBL1489611,3.0,Cc1cc(C)cc(c1)c2oc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)nn2,"InChI=1S/C21H22N4O4S/c1-14-10-15(2)12-16(11-14)19-22-23-21(29-19)30-13-18(26)24-5-7-25(8-6-24)20(27)17-4-3-9-28-17/h3-4,9-12H,5-8,13H2,1-2H3",[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][O][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][=N][N][=Ring2][Ring1][=Branch1],"2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone",large
+CHEMBL261849,2.27,COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,"InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring1][#C][O][C][C][=C][Ring2][Ring1][=Branch2],"5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine",large
+CHEMBL349803,-0.94,NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O,"InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch2][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],4-(phenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid,very small
+CHEMBL53366,1.79,Cc1nccn1CCC(C(=O)N)(c2ccccc2)c3ccccc3,"InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)",[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"4-(2-methylimidazol-1-yl)-2,2-di(phenyl)butanamide",medium
+CHEMBL1297,0.71,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,"InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)",[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],2-[3-(phenoxy)phenyl]propanoic acid,small
+CHEMBL1307677,1.94,CC(=O)c1noc(C)c1C(=O)Nc2nccs2,"InChI=1S/C10H9N3O3S/c1-5(14)8-7(6(2)16-13-8)9(15)12-10-11-3-4-17-10/h3-4H,1-2H3,(H,11,12,15)",[C][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"3-acetyl-5-methyl-n-(1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide",medium
+CHEMBL1181881,1.77,O=C(N[C@@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4,"InChI=1S/C18H20N2OS/c21-18(19-15-12-20-10-8-13(15)9-11-20)17-7-6-16(22-17)14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,19,21)/t15-/m1/s1",[O][=C][Branch1][=C][N][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],n-[(8s)-1-azabicyclo[2.2.2]octan-8-yl]-5-phenylthiophene-2-carboxamide,medium
+CHEMBL453655,3.0,CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1,"InChI=1S/C19H21FN6O/c1-11(2)26-12(3)22-10-16(26)17-15(20)9-23-19(25-17)24-14-7-5-13(6-8-14)18(27)21-4/h5-11H,1-4H3,(H,21,27)(H,23,24,25)",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1],4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-n-methylbenzamide,large
+CHEMBL314566,3.58,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],"3,5-dichlorophenol",very large
+CHEMBL17370,2.97,CSc1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4,"InChI=1S/C21H16FN3S/c1-26-18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)",[C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][Branch1][N][C][C][=C][C][Branch1][C][F][=C][C][=Ring1][#Branch1][=C][Branch1][Ring2][NH1][Ring1][N][C][C][=C][N][=C][C][=Ring1][=Branch1],4-[5-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-3h-imidazol-4-yl]pyridine,large
+CHEMBL32,-0.18,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O,"InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1",[C][O][C][=C][Branch1][=C][N][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=Branch1][S][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch2][=Ring1][#Branch2][C][=Branch1][C][=O][O],"7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid",small
+CHEMBL1423809,2.8,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2,"InChI=1S/C20H19N3O3S/c1-15(24)22-18-6-8-20(9-7-18)27(25,26)23-19-4-2-16(3-5-19)14-17-10-12-21-13-11-17/h2-13,23H,14H2,1H3,(H,22,24)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],n-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]acetamide,large
+CHEMBL481312,1.1,CN(C(=O)C)c1ccccc1,"InChI=1S/C9H11NO/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3",[C][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],n-methyl-n-phenylacetamide,medium
+CHEMBL107,0.82,COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1",[C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][C][Ring1][#Branch1][=O][C@H1][Branch2][Ring1][#Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring1][N][N][C][=Branch1][C][=O][C],"n-[(7s)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5h-benzo[d]heptalen-7-yl]acetamide",small
+CHEMBL639,2.46,CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O,"InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3",[C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one,large
+CHEMBL1170522,1.0,O=C(Nc1ccccc1)N2CCOCC2,"InChI=1S/C11H14N2O2/c14-11(13-6-8-15-9-7-13)12-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,12,14)",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],n-phenylmorpholine-4-carboxamide,medium
+CHEMBL119247,3.2,CCn1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,"InChI=1S/C19H21N3O2/c1-2-22-17-6-4-3-5-15(17)16-13-14(7-8-18(16)22)20-19(23)21-9-11-24-12-10-21/h3-8,13H,2,9-12H2,1H3,(H,20,23)",[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#C],n-(9-ethylcarbazol-3-yl)morpholine-4-carboxamide,large
+CHEMBL99948,2.6,CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3Cl)n2)cc1,"InChI=1S/C22H26ClN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],1-[4-[[4-[(2-chloro-5-methylphenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylaminopropan-2-ol,large
+CHEMBL1735467,2.38,CC(=O)Nc1cccc(OCc2cnc(Cl)s2)c1,"InChI=1S/C12H11ClN2O2S/c1-8(16)15-9-3-2-4-10(5-9)17-7-11-6-14-12(13)18-11/h2-6H,7H2,1H3,(H,15,16)",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][O][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][Ring1][=C],"n-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]acetamide",large
+CHEMBL216105,2.59,CN1CCC(COc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1,"InChI=1S/C27H31ClN4O5/c1-32-8-4-17(5-9-32)14-34-19-12-21-24(23(13-19)37-18-6-10-33-11-7-18)27(30-15-29-21)31-25-20(28)2-3-22-26(25)36-16-35-22/h2-3,12-13,15,17-18H,4-11,14,16H2,1H3,(H,29,30,31)",[C][N][C][C][C][Branch2][Ring2][P][C][O][C][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Ring2],"n-(5-chloro-1,3-benzodioxol-4-yl)-7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-amine",large
+CHEMBL325245,3.29,COc1cc2ncnc(NCc3ccccc3)c2cc1OC,"InChI=1S/C17H17N3O2/c1-21-15-8-13-14(9-16(15)22-2)19-11-20-17(13)18-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,18,19,20)",[C][O][C][=C][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],"6,7-dimethoxy-n-(phenylmethyl)quinazolin-4-amine",large
+CHEMBL1221551,3.53,CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC=CC4,"InChI=1S/C24H24F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-9,14H,10-13H2,1-3H3",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1],"5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-e]pyrimidine-2,4-dione",very large
+CHEMBL7568,2.17,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][P][Ring1][Branch2],"n'-(6-chloro-2-methoxyacridin-9-yl)-n,n-diethylpentane-1,4-diamine",large
+CHEMBL1705098,4.3,Cc1ccc(Oc2ccc(OCC(=O)Nc3ccncc3)cc2)cc1,"InChI=1S/C20H18N2O3/c1-15-2-4-18(5-3-15)25-19-8-6-17(7-9-19)24-14-20(23)22-16-10-12-21-13-11-16/h2-13H,14H2,1H3,(H,21,22,23)",[C][C][=C][C][=C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],2-[4-(4-methylphenoxy)phenoxy]-n-pyridin-4-ylacetamide,very large
+CHEMBL817,0.01,Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,"InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][#Branch1],1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea,small
+CHEMBL32571,2.6,Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N],"5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one",large
+CHEMBL1721725,2.33,Nc1c(c(CN2CCOCC2)nn1c3ccc(F)cc3)c4ccccc4,"InChI=1S/C20H21FN4O/c21-16-6-8-17(9-7-16)25-20(22)19(15-4-2-1-3-5-15)18(23-25)14-24-10-12-26-13-11-24/h1-9H,10-14,22H2",[N][C][=C][Branch2][Ring1][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(4-fluorophenyl)-5-(morpholin-4-ylmethyl)-4-phenylpyrazol-3-amine,large
+CHEMBL16687,3.98,Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4,"InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)",[N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=Branch1][#Branch1][=N][N][Ring1][=C][Ring1][Branch1][C][O][C][=C][C][=Ring1][Branch1],"9-chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine",very large
+CHEMBL1916533,1.78,COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2n1,"InChI=1S/C24H27FN6O3/c1-33-22-5-3-19-23(30-22)17(18(25)13-27-19)8-11-31-9-6-15(7-10-31)26-12-16-2-4-20-24(28-16)29-21(32)14-34-20/h2-5,13,15,26H,6-12,14H2,1H3,(H,28,29,32)",[C][O][C][=C][C][=C][N][=C][C][Branch1][C][F][=C][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=N][Ring2][Ring1][S],"6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4h-pyrido[2,3-e][1,4]oxazin-3-one",medium
+CHEMBL968,2.38,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,"InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1],"7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-3h-1,4-benzodiazepin-2-one",large
+CHEMBL2338347,2.58,CS(=O)(=O)c1ccc(cc1Cl)[C@@H](CC2CCCC2)C(=O)Nc3cnc(cn3)[C@H](O)CO,"InChI=1S/C21H26ClN3O5S/c1-31(29,30)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)25-20-11-23-17(10-24-20)18(27)12-26/h6-7,9-11,13,15,18,26-27H,2-5,8,12H2,1H3,(H,24,25,28)/t15-,18-/m1/s1",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C@H1][Branch1][C][O][C][O],"(2r)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-n-[5-[(1s)-1,2-dihydroxyethyl]pyrazin-2-yl]propanamide",large
+CHEMBL1917434,1.61,CCN(C(=O)C)c1cccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O,"InChI=1S/C21H21ClN2O3S/c1-4-23(14(3)25)17-6-5-7-18-20(17)21(13(2)24(18)12-19(26)27)28-16-10-8-15(22)9-11-16/h5-11H,4,12H2,1-3H3,(H,26,27)",[C][C][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],2-[4-(acetyl-ethylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid,medium
+CHEMBL217904,3.14,COc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1,"InChI=1S/C19H24N4O3/c1-25-17-5-3-16(4-6-17)14-26-19(24)23-11-7-15(8-12-23)13-22-18-20-9-2-10-21-18/h2-6,9-10,15H,7-8,11-14H2,1H3,(H,20,21,22)",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],(4-methoxyphenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate,large
+CHEMBL1144,-0.76,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12,"InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][C],"(3r,5r)-7-[(1s,2s,6s,8s,8ar)-6-hydroxy-2-methyl-8-[(2s)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid",very small
+CHEMBL227198,1.1,CN(C)C(=O)Nc1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1,"InChI=1S/C21H18ClN5O4/c1-26(2)21(31)23-13-6-3-11(4-7-13)10-27-20(30)16-17(19(29)25-27)24-15-9-12(22)5-8-14(15)18(16)28/h3-9H,10H2,1-2H3,(H,23,31)(H,24,28)(H,25,29)",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],"3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea",medium
+CHEMBL300663,2.67,CCOc1ccccc1c2ccc3c(c2)C(=O)C(=O)c4ccccc34,"InChI=1S/C22H16O3/c1-2-25-20-10-6-5-7-15(20)14-11-12-17-16-8-3-4-9-18(16)21(23)22(24)19(17)13-14/h3-13H,2H2,1H3",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],"2-(2-ethoxyphenyl)phenanthrene-9,10-dione",large
+CHEMBL1718354,2.0,Cc1cccc(NC(=O)NCC(N2CCOCC2)c3cccnc3)c1,"InChI=1S/C19H24N4O2/c1-15-4-2-6-17(12-15)22-19(24)21-14-18(16-5-3-7-20-13-16)23-8-10-25-11-9-23/h2-7,12-13,18H,8-11,14H2,1H3,(H2,21,22,24)",[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],3-(3-methylphenyl)-1-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea,medium
+CHEMBL728,3.92,CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",[C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2],2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine,very large
+CHEMBL2048500,2.42,CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(c3ccccc3)c4ccccc4)C(=O)OC,"InChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1",[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],"methyl (2s)-2-[[(2s)-1-[(2s)-2-cyclohexyl-2-[[(2s)-2-methylaminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-di(phenyl)propanoate",large
+CHEMBL1783246,3.8,CCCNC(=O)c1nnc2c(cccc2c1N)c3ccccc3,"InChI=1S/C18H18N4O/c1-2-11-20-18(23)17-15(19)14-10-6-9-13(16(14)21-22-17)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H2,19,21)(H,20,23)",[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][O][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4-amino-8-phenyl-n-propylcinnoline-3-carboxamide,very large
+CHEMBL81624,1.6,COc1cc(ccc1Cn2ncc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5,"InChI=1S/C29H30N4O5S/c1-38-27-16-21(29(35)32-39(36,37)25-9-3-2-4-10-25)11-12-23(27)19-33-26-17-24(14-13-22(26)18-30-33)31-28(34)15-20-7-5-6-8-20/h2-4,9-14,16-18,20H,5-8,15,19H2,1H3,(H,31,34)(H,32,35)",[C][O][C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][Ring1][=Branch1][C][N][N][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],4-[[6-[(2-cyclopentylacetyl)amino]indazol-1-yl]methyl]-3-methoxy-n-phenylsulfonylbenzamide,medium
+CHEMBL124660,2.6,COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5,"InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-n-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide,large
+CHEMBL570135,2.57,CC1=CC(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12,"InChI=1S/C15H11BrN2O2S/c1-7-6-10(19)18-15-11(7)12(17)14(21-15)13(20)8-2-4-9(16)5-3-8/h2-6H,17H2,1H3,(H,18,19)",[C][C][=C][C][=Branch1][C][=O][N][C][S][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][#C],"3-amino-2-(4-bromobenzoyl)-4-methyl-7h-thieno[3,2-e]pyridin-6-one",large
+CHEMBL50347,2.9,COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23,"InChI=1S/C23H23NO5/c1-29-21(26)11-5-3-2-4-10-20(25)24-15-12-13-17-16-8-6-7-9-18(16)22(27)23(28)19(17)14-15/h6-9,12-14H,2-5,10-11H2,1H3,(H,24,25)",[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],"methyl 8-[(9,10-dioxophenanthren-2-yl)amino]-8-oxooctanoate",large
+CHEMBL1255781,2.0,O=C(OCCN1CCCCC1)c2c[nH]c3ccccc23,"InChI=1S/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15/h2-3,6-7,12,17H,1,4-5,8-11H2",[O][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],2-piperidin-1-ylethyl 1h-indole-3-carboxylate,medium
+CHEMBL560739,3.56,CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c3cc(Cl)c(N)cc3OC,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1",[C][O][C@H1][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C],"4-amino-5-chloro-n-[(3s,4r)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide",very large
+CHEMBL362902,2.2,CN(C)CC(C)(C)COc1nccc(Nc2cc(NC(=O)c3ccnc(c3)N4CCOCC4)ccc2C)n1,"InChI=1S/C28H37N7O3/c1-20-6-7-22(31-26(36)21-8-10-29-25(16-21)35-12-14-37-15-13-35)17-23(20)32-24-9-11-30-27(33-24)38-19-28(2,3)18-34(4)5/h6-11,16-17H,12-15,18-19H2,1-5H3,(H,31,36)(H,30,32,33)",[C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N],"n-[3-[[2-(3-dimethylamino-2,2-dimethylpropoxy)pyrimidin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide",large
+CHEMBL2030436,2.06,CS(=O)(=O)Cc1cc(nc(n1)c2ccc3[nH]ccc3c2)N4CCOCC4,"InChI=1S/C18H20N4O3S/c1-26(23,24)12-15-11-17(22-6-8-25-9-7-22)21-18(20-15)14-2-3-16-13(10-14)4-5-19-16/h2-5,10-11,19H,6-9,12H2,1H3",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1],5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]-1h-indole,medium
+CHEMBL1438047,1.67,Cc1oc(cc1C(=O)O)c2ccc(Cl)cc2,"InChI=1S/C12H9ClO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)",[C][C][O][C][=Branch1][#Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],5-(4-chlorophenyl)-2-methylfuran-3-carboxylic acid,medium
+CHEMBL22,0.63,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],"5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine",small
+CHEMBL1896341,2.9,Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c3ccc(F)cc3)cc1,"InChI=1S/C19H21FN2O3S/c1-14-4-6-15(7-5-14)13-21-19(23)18-3-2-12-22(18)26(24,25)17-10-8-16(20)9-11-17/h4-11,18H,2-3,12-13H2,1H3,(H,21,23)",[C][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],1-(4-fluorophenyl)sulfonyl-n-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide,large
+CHEMBL1000,1.27,OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",[O][C][=Branch1][C][=O][C][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid,medium
+CHEMBL1881806,0.74,NC(=O)c1nnn(c1N)c2ccccc2,"InChI=1S/C9H9N5O/c10-8-7(9(11)15)12-13-14(8)6-4-2-1-3-5-6/h1-5H,10H2,(H2,11,15)",[N][C][=Branch1][C][=O][C][N][=N][N][Branch1][Branch1][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],5-amino-1-phenyltriazole-4-carboxamide,small
+CHEMBL1467518,1.72,OC(c1ccccc1)c2cccnc2,"InChI=1S/C12H11NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9,12,14H",[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],phenyl-pyridin-3-ylmethanol,medium
+CHEMBL643,2.67,CC(CN1c2ccccc2Sc3ccccc13)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][N][Branch1][C][C][C],"n,n-dimethyl-1-phenothiazin-10-ylpropan-2-amine",large
+CHEMBL625,2.35,c1ccc2[nH]c(nc2c1)c3cscn3,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",[C][=C][C][=C][NH1][C][=Branch1][Branch2][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][S][C][=N][Ring1][Branch1],"2-(1,3-thiazol-4-yl)-1h-benzimidazole",large
+CHEMBL1764,2.99,COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1",[C][O][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1],"(2r)-3-(2-methoxyphenothiazin-10-yl)-n,n,2-trimethylpropan-1-amine",large
+CHEMBL57759,3.26,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(C)C,"InChI=1S/C19H20ClFN4O2/c1-25(2)6-7-27-18-9-13-16(10-17(18)26-3)22-11-23-19(13)24-12-4-5-15(21)14(20)8-12/h4-5,8-11H,6-7H2,1-3H3,(H,22,23,24)",[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][Branch1][C][C][C],n-(3-chloro-4-fluorophenyl)-6-(2-dimethylaminoethoxy)-7-methoxyquinazolin-4-amine,large
+CHEMBL327693,2.62,C[C@@](O)(C(=O)Nc1ccc(cc1Cl)C(=O)N2CCCCC2)C(F)(F)F,"InChI=1S/C16H18ClF3N2O3/c1-15(25,16(18,19)20)14(24)21-12-6-5-10(9-11(12)17)13(23)22-7-3-2-4-8-22/h5-6,9,25H,2-4,7-8H2,1H3,(H,21,24)/t15-/m1/s1",[C][C@@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"(2r)-n-[2-chloro-4-(piperidine-1-carbonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide",large
+CHEMBL362962,0.9,O=C1O[C@]2(CN3CCC2CC3)CN1c4cccs4,"InChI=1S/C13H16N2O2S/c16-12-15(11-2-1-7-18-11)9-13(17-12)8-14-5-3-10(13)4-6-14/h1-2,7,10H,3-6,8-9H2/t13-/m1/s1",[O][=C][O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][Ring1][N][C][=C][C][=C][S][Ring1][Branch1],"(5r)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,8'-1-azabicyclo[2.2.2]octane]-2-one",medium
+CHEMBL214848,1.94,CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,"InChI=1S/C27H31F2N7O4/c1-3-36(9-10-37)8-5-11-40-23-15-21-18(14-22(23)39-2)27(31-16-30-21)33-24-12-17(34-35-24)13-25(38)32-20-7-4-6-19(28)26(20)29/h4,6-7,12,14-16,37H,3,5,8-11,13H2,1-2H3,(H,32,38)(H2,30,31,33,34,35)",[C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C],"n-(2,3-difluorophenyl)-2-[5-[[7-[3-(ethyl-(2-hydroxyethyl)amino)propoxy]-6-methoxyquinazolin-4-yl]amino]-2h-pyrazol-3-yl]acetamide",medium
+CHEMBL163711,3.07,CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2)C(F)(F)F,"InChI=1S/C16H15F3N2O4S/c1-15(23,16(17,18)19)14(22)20-11-7-9-13(10-8-11)26(24,25)21-12-5-3-2-4-6-12/h2-10,21,23H,1H3,(H,20,22)",[C][C][Branch1][C][O][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"3,3,3-trifluoro-2-hydroxy-2-methyl-n-[4-(phenylsulfamoyl)phenyl]propanamide",large
+CHEMBL85752,4.36,CC(C)CN1C(=O)N(C)C(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12,"InChI=1S/C25H29N3O3S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(32-13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S][C][C][C][O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][Ring2][Ring1][Branch1],"5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-e]pyrimidine-2,4-dione",very large
+CHEMBL325713,0.96,CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3C(=O)CCC3=O)C(=O)C(F)(F)F,"InChI=1S/C25H25F3N4O6/c1-14(2)22(23(37)25(26,27)28)30-19(34)12-31-17(15-6-4-3-5-7-15)9-8-16(24(31)38)29-18(33)13-32-20(35)10-11-21(32)36/h3-9,14,22H,10-13H2,1-2H3,(H,29,33)(H,30,34)",[C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[3-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-2-oxo-6-phenylpyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL26456,1.1,COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC4CCNCC4,"InChI=1S/C21H22ClFN4O2/c1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27)",[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][N][C][C][Ring1][=Branch1],n-(4-chloro-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine,medium
+CHEMBL2316381,4.2,FC(F)(F)CCS(=O)(=O)Oc1ccc(NC(=O)c2ccc(Cn3ccnn3)c4ccccc24)c(n1)C(=O)NCC5CCOCC5,"InChI=1S/C29H29F3N6O6S/c30-29(31,32)11-16-45(41,42)44-25-8-7-24(26(36-25)28(40)33-17-19-9-14-43-15-10-19)35-27(39)23-6-5-20(18-38-13-12-34-37-38)21-3-1-2-4-22(21)23/h1-8,12-13,19H,9-11,14-18H2,(H,33,40)(H,35,39)",[F][C][Branch1][C][F][Branch1][C][F][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=Branch1][Branch1][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1],"[6-(oxan-4-ylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]pyridin-2-yl] 3,3,3-trifluoropropane-1-sulfonate",very large
+CHEMBL1428115,2.1,CC(CC(=O)NCc1ccccc1)C2CCCO2,"InChI=1S/C15H21NO2/c1-12(14-8-5-9-18-14)10-15(17)16-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,16,17)",[C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1],3-(oxolan-2-yl)-n-(phenylmethyl)butanamide,large
+CHEMBL225364,2.93,CNc1cc(nc2c(cc(OC)cc12)N3CCN(C)CC3)C(=O)Nc4ccc(cc4)N5CCOCC5,"InChI=1S/C27H34N6O3/c1-28-23-18-24(27(34)29-19-4-6-20(7-5-19)32-12-14-36-15-13-32)30-26-22(23)16-21(35-3)17-25(26)33-10-8-31(2)9-11-33/h4-7,16-18H,8-15H2,1-3H3,(H,28,30)(H,29,34)",[C][N][C][=C][C][=Branch2][Ring1][=N][=N][C][=C][Branch1][=N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],6-methoxy-4-methylamino-8-(4-methylpiperazin-1-yl)-n-(4-morpholin-4-ylphenyl)quinoline-2-carboxamide,large
+CHEMBL294286,3.2,CCn1c2ccccc2c3cc(NC(=O)CN(C)C)ccc13,"InChI=1S/C18H21N3O/c1-4-21-16-8-6-5-7-14(16)15-11-13(9-10-17(15)21)19-18(22)12-20(2)3/h5-11H,4,12H2,1-3H3,(H,19,22)",[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=N],2-dimethylamino-n-(9-ethylcarbazol-3-yl)acetamide,large
+CHEMBL245908,0.93,OC(=O)COc1ccc(Cl)cc1C2CCCCC2,"InChI=1S/C14H17ClO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)",[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1],2-(4-chloro-2-cyclohexylphenoxy)acetic acid,medium
+CHEMBL380648,0.1,Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4,"InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)",[F][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][Ring1][#Branch1],"4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2h-phthalazin-1-one",small
+CHEMBL2042442,2.21,O=C1C=C(Nc2ccccc12)c3occc3,"InChI=1S/C13H9NO2/c15-12-8-11(13-6-3-7-16-13)14-10-5-2-1-4-9(10)12/h1-8H,(H,14,15)",[O][=C][C][=C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1],2-furan-2-yl-1h-quinolin-4-one,large
+CHEMBL89786,4.0,c1ccc(cc1)c2ccc3ccccc3n2,InChI=1S/C15H11N/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],2-phenylquinoline,very large
+CHEMBL279250,1.79,CNS(=O)(=O)NC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2,"InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-[3-(methylsulfamoylamino)-2-oxo-6-phenylpyridin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL1082983,2.37,CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,"InChI=1S/C18H24N4O/c1-4-5-10-14-21-15-16(22(14)11-18(2,3)23)12-8-6-7-9-13(12)20-17(15)19/h6-9,23H,4-5,10-11H2,1-3H3,(H2,19,20)",[C][C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O],"1-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol",large
+CHEMBL397237,3.29,C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13,"InChI=1S/C15H15F2N5OS2/c1-7(5-23)19-12-11-13(20-14(18)25-11)22-15(21-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,23H,5-6H2,1H3,(H3,18,19,20,21,22)/t7-/m1/s1",[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],"(2r)-2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[5,4-e]pyrimidin-7-yl]amino]propan-1-ol",large
+CHEMBL282625,2.2,NC(=N)c1cc2c(\C=C\c3ccc4OCOc4c3)cccc2s1,"InChI=1S/C18H14N2O2S/c19-18(20)17-9-13-12(2-1-3-16(13)23-17)6-4-11-5-7-14-15(8-11)22-10-21-14/h1-9H,10H2,(H3,19,20)/b6-4+",[N][C][=Branch1][C][=N][C][=C][C][=C][Branch1][S][\C][=C][\C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Ring1][P][S][Ring2][Ring1][Ring2],"4-[(e)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-benzothiophene-2-carboximidamide",large
+CHEMBL2144949,1.69,c1ccc2c(c1)nnn2c3ccncc3,InChI=1S/C11H8N4/c1-2-4-11-10(3-1)13-14-15(11)9-5-7-12-8-6-9/h1-8H,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],1-pyridin-4-ylbenzotriazole,medium
+CHEMBL168418,3.0,O=C(NCc1ccccc1)c2cccnc2Oc3ccccc3,"InChI=1S/C19H16N2O2/c22-18(21-14-15-8-3-1-4-9-15)17-12-7-13-20-19(17)23-16-10-5-2-6-11-16/h1-13H,14H2,(H,21,22)",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(phenoxy)-n-(phenylmethyl)pyridine-3-carboxamide,large
+CHEMBL1715438,1.1,CN(C)C(=O)N1CCC(CC1)C(=O)NCc2cccs2,"InChI=1S/C14H21N3O2S/c1-16(2)14(19)17-7-5-11(6-8-17)13(18)15-10-12-4-3-9-20-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,15,18)",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1],"n,n-dimethyl-n'-(thiophen-2-ylmethyl)piperidine-1,4-dicarboxamide",medium
+CHEMBL84597,3.97,CC(C)N1C(=O)N(C)C(=O)c2cn(Cc3cccc4ccccc34)cc12,"InChI=1S/C21H21N3O2/c1-14(2)24-19-13-23(12-18(19)20(25)22(3)21(24)26)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,12-14H,11H2,1-3H3",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Ring1][S],"3-methyl-6-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrrolo[3,4-e]pyrimidine-2,4-dione",very large
+CHEMBL723,3.27,COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23,"InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2],1-(9h-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol,large
+CHEMBL91023,3.93,CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(C2)c3ccc(Cl)c(Cl)c3)cc1,"InChI=1S/C24H29Cl2N3O3/c1-23(2,3)21(30)27-14-16-5-8-18(9-6-16)28-22(31)29-12-4-11-24(32,15-29)17-7-10-19(25)20(26)13-17/h5-10,13,32H,4,11-12,14-15H2,1-3H3,(H,27,30)(H,28,31)",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2],"3-(3,4-dichlorophenyl)-n-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide",very large
+CHEMBL513909,3.14,CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O,"InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1",[C][C][C@H1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring2][Ring1][=O],4-[[(7r)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7h-pteridin-2-yl]amino]-3-methoxy-n-(1-methylpiperidin-4-yl)benzamide,large
+CHEMBL113690,2.39,CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13,"InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)",[C][C][C][C][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1],"9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine",large
+CHEMBL488937,2.78,Cc1c(N)cccc1CN2C=CC(=CC2=O)OCCc3cccs3,"InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3",[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][N][C][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][O][C][C][C][=C][C][=C][S][Ring1][Branch1],1-[(3-amino-2-methylphenyl)methyl]-4-(2-thiophen-2-ylethoxy)pyridin-2-one,large
+CHEMBL185328,3.1,Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1Nc4ccnc(Cl)n4,"InChI=1S/C21H21ClN6O2/c1-14-2-3-16(13-17(14)26-18-5-7-24-21(22)27-18)25-20(29)15-4-6-23-19(12-15)28-8-10-30-11-9-28/h2-7,12-13H,8-11H2,1H3,(H,25,29)(H,24,26,27)",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1],n-[3-[(2-chloropyrimidin-4-yl)amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide,large
+CHEMBL1083942,1.79,OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3,"InChI=1S/C20H17ClN2O3/c21-13-5-6-16-12(7-13)9-18(22-16)20(26)23-17-8-11-3-1-2-4-14(11)15(17)10-19(24)25/h1-7,9,15,17,22H,8,10H2,(H,23,26)(H,24,25)/t15-,17-/m1/s1",[O][C][=Branch1][C][=O][C][C@H1][C@@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],"2-[(1r,2r)-2-[(5-chloro1h-indole-2-carbonyl)amino]-2,3-dihydro-1h-inden-1-yl]acetic acid",medium
+CHEMBL1419,3.6,CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2,"InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3",[C][C][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"1-[1-(4-chlorophenyl)cyclobutyl]-n,n,3-trimethylbutan-1-amine",very large
+CHEMBL404422,1.5,CCCCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],"5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione",medium
+CHEMBL194102,2.7,OC(=O)c1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc4ccccc4)c2)nc1,"InChI=1S/C27H22N2O5/c30-26(29-25-12-11-21(16-28-25)27(31)32)22-13-23(33-17-19-7-3-1-4-8-19)15-24(14-22)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,31,32)(H,28,29,30)",[O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][#C],"6-[[3,5-bis(phenylmethoxy)benzoyl]amino]pyridine-3-carboxylic acid",large
+CHEMBL233658,3.64,OCC(CO)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3,"InChI=1S/C22H22ClN3O4/c23-16-5-6-17-15(7-16)9-18(24-17)21(29)25-19-8-14-3-1-2-4-20(14)26(22(19)30)10-13(11-27)12-28/h1-7,9,13,19,24,27-28H,8,10-12H2,(H,25,29)",[O][C][C][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],"5-chloro-n-[1-[3-hydroxy-2-(hydroxymethyl)propyl]-2-oxo-3,4-dihydroquinolin-3-yl]-1h-indole-2-carboxamide",very large
+CHEMBL1620331,2.65,CCOc1ccc(cc1)c2cnc3CCCn23,"InChI=1S/C14H16N2O/c1-2-17-12-7-5-11(6-8-12)13-10-15-14-4-3-9-16(13)14/h5-8,10H,2-4,9H2,1H3",[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][C][C][C][N][Ring1][Branch2][Ring1][Branch1],"3-(4-ethoxyphenyl)-6,7-dihydro-5h-pyrrolo[1,2-a]imidazole",large
+CHEMBL274567,1.86,CNC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccc(F)cc2,"InChI=1S/C19H20F4N4O3/c1-10(2)15(16(29)19(21,22)23)26-14(28)9-27-17(11-4-6-12(20)7-5-11)25-8-13(24-3)18(27)30/h4-8,10,15,24H,9H2,1-3H3,(H,26,28)",[C][N][C][=C][N][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],"2-[2-(4-fluorophenyl)-5-methylamino-6-oxopyrimidin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL113,-0.03,CN1C(=O)N(C)c2ncn(C)c2C1=O,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",[C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N][=O],"1,3,7-trimethylpurine-2,6-dione",small
+CHEMBL560423,0.26,OC1(CNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O)CCCCCC1,"InChI=1S/C18H21ClN4O4/c19-14-6-5-12(23-17(26)22-15(24)10-21-23)9-13(14)16(25)20-11-18(27)7-3-1-2-4-8-18/h5-6,9-10,27H,1-4,7-8,11H2,(H,20,25)(H,22,24,26)",[O][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][N][N][=C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][C][C][C][C][Ring2][Ring1][#Branch2],"2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-n-[(1-hydroxycycloheptyl)methyl]benzamide",small
+CHEMBL31354,3.0,COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2,"InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],n-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-n-pyridin-2-ylcyclohexanecarboxamide,large
+CHEMBL223402,4.0,Fc1ccccc1NC(=O)N[C@H]2N=C(c3ccccc3)c4ccccc4NC2=O,"InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)/t20-/m1/s1",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O],"3-(2-fluorophenyl)-1-[(3s)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea",very large
+CHEMBL309222,-0.13,Cc1cccc(Br)c1C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O,"InChI=1S/C24H19BrCl2N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1",[C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][C][=Branch1][C][=O][O],"(2s)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid",small
+CHEMBL650,2.12,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14,"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1",[C][C@H1][C][C@H1][C@@H1][C][C][C@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C@@][Ring1][#Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][S][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch2][Ring1][Branch2],"(6s,8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one",large
+CHEMBL202626,3.8,Fc1ccccc1NC(=O)NC2N=C(c3ccccc3)c4ccccc4NC2=O,"InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O],"3-(2-fluorophenyl)-1-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea",very large
+CHEMBL1580660,2.11,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nc(cs2)c3sccc3Cl,"InChI=1S/C13H7Cl3N2O2S3/c14-7-1-2-8(15)11(5-7)23(19,20)18-13-17-10(6-22-13)12-9(16)3-4-21-12/h1-6H,(H,17,18)",[Cl][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][S][C][=C][C][=Ring1][Branch1][Cl],"2,5-dichloro-n-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide",large
+CHEMBL424451,3.96,COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,"InChI=1S/C20H27NO2/c1-13-3-4-17(23-2)8-18(13)21-19(22)12-20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,14-16H,5-7,9-12H2,1-2H3,(H,21,22)",[C][O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],2-(1-adamantyl)-n-(5-methoxy-2-methylphenyl)acetamide,very large
+CHEMBL2062774,4.23,CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12,"InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3",[C][C][O][C][=N][O][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],"3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole",very large
+CHEMBL419951,3.55,CC(C)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13,"InChI=1S/C20H23N3O2/c1-14(2)23-18-6-4-3-5-16(18)17-13-15(7-8-19(17)23)21-20(24)22-9-11-25-12-10-22/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)",[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#C],n-(9-propan-2-ylcarbazol-3-yl)morpholine-4-carboxamide,very large
+CHEMBL463978,0.57,CN1CCN(CC1)C(=O)Cc2csc(NS(=O)(=O)c3cccc(Cl)c3C)n2,"InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][P],"3-chloro-2-methyl-n-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide",small
+CHEMBL54976,-1.08,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",[N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],(2s)-2-amino-3-(1h-indol-3-yl)propanoic acid,very small
+CHEMBL73303,2.7,NS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,"InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],"4-[(4-imidazo[3,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide",large
+CHEMBL2069929,1.2,C1CN2CCC1C(C2)c3oc(nn3)c4oc(cc4)c5cccnc5,"InChI=1S/C18H18N4O2/c1-2-13(10-19-7-1)15-3-4-16(23-15)18-21-20-17(24-18)14-11-22-8-5-12(14)6-9-22/h1-4,7,10,12,14H,5-6,8-9,11H2",[C][C][N][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][=Branch1][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],"8-[5-(5-pyridin-3-ylfuran-2-yl)-1,3,4-oxadiazol-2-yl]-1-azabicyclo[2.2.2]octane",medium
+CHEMBL363160,3.31,CCc1cccc(CC)c1NC(=O)N2Cc3[nH]nc(NC(=O)c4ccc(cc4)N5CCN(C)CC5)c3C2,"InChI=1S/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)",[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][NH1][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2],"n-(2,6-diethylphenyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydro-1h-pyrrolo[3,4-d]pyrazole-5-carboxamide",very large
+CHEMBL1720835,2.9,c1ccc(cc1)c2cn3ccccc3n2,InChI=1S/C13H10N2/c1-2-6-11(7-3-1)12-10-15-9-5-4-8-13(15)14-12/h1-10H,[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],"2-phenylimidazo[1,2-a]pyridine",large
+CHEMBL1823817,1.46,COC[C@H](O)CN1C(=O)C=NN(C1=O)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3,"InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1",[C][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2],"2-chloro-n-[(1-hydroxycycloheptyl)methyl]-5-[4-[(2r)-2-hydroxy-3-methoxypropyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide",medium
+CHEMBL336546,1.8,FC(F)(F)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(c1)C(F)(F)F,"InChI=1S/C14H5ClF9N3O/c15-11-25-4-8(9(27-11)14(22,23)24)10(28)26-7-2-5(12(16,17)18)1-6(3-7)13(19,20)21/h1-4H,(H,26,28)",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F],"n-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide",medium
+CHEMBL1201391,1.55,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12,"InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1",[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][C],"(3r,5r)-7-[(1s,2s,6r,8s,8ar)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid",medium
+CHEMBL81,4.13,Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4,"InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone,very large
+CHEMBL255244,1.2,CCN1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1,"InChI=1S/C26H31N5O/c1-3-30-12-14-31(15-13-30)18-20-16-19(2)25(28-17-20)21-8-10-22(11-9-21)26(32)29-24-7-5-4-6-23(24)27/h4-11,16-17H,3,12-15,18,27H2,1-2H3,(H,29,32)",[C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][=C][N][=C][Branch1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring2][Ring1][=C],n-(2-aminophenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-3-methylpyridin-2-yl]benzamide,medium
+CHEMBL1829430,1.61,CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3snc(C)c3C(=O)N2Cc4ccccc4,"InChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3",[C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-(3-aminopropyl)-4-methyl-n-[1-[3-methyl-4-oxo-5-(phenylmethyl)-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]propyl]benzamide",medium
+CHEMBL1454596,1.32,CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,"InChI=1S/C13H13ClN2O4S2/c1-2-20-12(17)7-10-8-21-13(15-10)16-22(18,19)11-5-3-9(14)4-6-11/h3-6,8H,2,7H2,1H3,(H,15,16)",[C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S],"ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate",medium
+CHEMBL1113,2.28,Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1,"InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2",[Cl][C][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1],"8-chloro-6-piperazin-1-ylbenzo[b][1,5]benzoxazepine",large
+CHEMBL1619466,3.3,COc1ccc(cc1)c2nc3CCCn3c2Br,"InChI=1S/C13H13BrN2O/c1-17-10-6-4-9(5-7-10)12-13(14)16-8-2-3-11(16)15-12/h4-7H,2-3,8H2,1H3",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=C][C][C][C][N][Ring1][Branch1][C][=Ring1][Branch2][Br],"3-bromo-2-(4-methoxyphenyl)-6,7-dihydro-5h-pyrrolo[1,2-a]imidazole",large
+CHEMBL51697,2.11,CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1,"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1",[C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][P],"(4s)-2-methyl-4-phenyl-3,4-dihydro-1h-isoquinolin-8-amine",large
+CHEMBL38576,3.42,CN([C@H](CN1CCCC1)c2ccccc2)C(=O)Cc3ccc(Cl)c(Cl)c3,"InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1",[C][N][Branch2][Ring1][Ring2][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"2-(3,4-dichlorophenyl)-n-methyl-n-[(1s)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide",very large
+CHEMBL118973,3.8,Cn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13,"InChI=1S/C21H19N3O/c1-24-19-5-3-2-4-17(19)18-14-16(7-8-20(18)24)23-21(25)9-6-15-10-12-22-13-11-15/h2-5,7-8,10-14H,6,9H2,1H3,(H,23,25)",[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][P],n-(9-methylcarbazol-3-yl)-3-pyridin-4-ylpropanamide,very large
+CHEMBL335749,3.02,CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4ccncc4C3)c(F)c2,"InChI=1S/C19H19FN4O3/c1-12(25)22-8-16-11-24(19(26)27-16)15-2-3-18(17(20)6-15)23-9-13-4-5-21-7-14(13)10-23/h2-7,16H,8-11H2,1H3,(H,22,25)/t16-/m0/s1",[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][Ring1][S],"n-[[(5s)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide",large
+CHEMBL59925,0.85,Cc1cc(C)nc(N)c1,"InChI=1S/C7H10N2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3,(H2,8,9)",[C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=C][Ring1][Branch2],"4,6-dimethylpyridin-2-amine",small
+CHEMBL124842,1.93,CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc2ccc(F)cc2F,"InChI=1S/C26H34F2N2O4/c1-4-5-6-7-8-16-30(25(33)29-23-14-11-20(27)18-22(23)28)17-15-19-9-12-21(13-10-19)34-26(2,3)24(31)32/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)(H,31,32)",[C][C][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][=C][C][=C][Branch1][=C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],"2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylpropanoic acid",medium
+CHEMBL1857945,4.5,CN(C)CCNc1cc(nc2cc(nn12)c3ccc(F)cc3)c4ccccc4,"InChI=1S/C22H22FN5/c1-27(2)13-12-24-21-14-19(16-6-4-3-5-7-16)25-22-15-20(26-28(21)22)17-8-10-18(23)11-9-17/h3-11,14-15,24H,12-13H2,1-2H3",[C][N][Branch1][C][C][C][C][N][C][=C][C][=Branch2][Ring1][Branch2][=N][C][=C][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"n-[2-(4-fluorophenyl)-5-phenylpyrazolo[5,1-b]pyrimidin-7-yl]-n',n'-dimethylethane-1,2-diamine",very large
+CHEMBL1522360,1.34,O=S(=O)(Nc1cccnc1)c2ccc3OCCOc3c2,"InChI=1S/C13H12N2O4S/c16-20(17,15-10-2-1-5-14-9-10)11-3-4-12-13(8-11)19-7-6-18-12/h1-5,8-9,15H,6-7H2",[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][O][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2],"n-pyridin-3-yl-2,3-dihydro-1,4-benzodioxine-7-sulfonamide",medium
+CHEMBL295467,0.22,CNCCC(Oc1ccccc1OC)c2ccccc2,"InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3",[C][N][C][C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3-(2-methoxyphenoxy)-n-methyl-3-phenylpropan-1-amine,small
+CHEMBL352576,2.5,CC(=O)NCc1ccc(CN2CCN(CC2)c3ccc(F)cc3F)cc1,"InChI=1S/C20H23F2N3O/c1-15(26)23-13-16-2-4-17(5-3-16)14-24-8-10-25(11-9-24)20-7-6-18(21)12-19(20)22/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)",[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Branch1],"n-[[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide",large
+CHEMBL393717,1.77,Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5CCNCC5,"InChI=1S/C22H30ClN3O/c23-20-2-1-18(26-5-3-24-4-6-26)10-19(20)21(27)25-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h1-2,10,15-17,24H,3-9,11-14H2,(H,25,27)",[Cl][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][N][C][C][Ring1][=Branch1],n-(1-adamantylmethyl)-2-chloro-5-piperazin-1-ylbenzamide,medium
+CHEMBL14762,3.63,CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1,"InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1",[C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],(2r)-2-[[6-(phenylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol,very large
+CHEMBL268263,0.9,NCC(O)(c1ccccc1)c2ccccc2,"InChI=1S/C14H15NO/c15-11-14(16,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,16H,11,15H2",[N][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-amino-1,1-di(phenyl)ethanol",medium
+CHEMBL1972466,3.6,CC(Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C,"InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3",[C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][=Branch2][=C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][Ring1][O][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C],"7-methyl-2-morpholin-4-yl-9-[1-(phenylamino)ethyl]pyrido[2,1-b]pyrimidin-4-one",very large
+CHEMBL242541,2.64,Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1,"InChI=1S/C14H10ClFN4/c15-11-6-9(2-3-12(11)16)20-14-10-5-8(17)1-4-13(10)18-7-19-14/h1-7H,17H2,(H,18,19,20)",[N][C][=C][C][=C][N][=C][N][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=C][Ring2][Ring1][Ring1],"n-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine",large
+CHEMBL402146,3.31,Fc1ccc(cc1F)C(=O)Nc2ccc(Cl)nc2,"InChI=1S/C12H7ClF2N2O/c13-11-4-2-8(6-16-11)17-12(18)7-1-3-9(14)10(15)5-7/h1-6H,(H,17,18)",[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],"n-(6-chloropyridin-3-yl)-3,4-difluorobenzamide",very large
+CHEMBL74399,3.66,CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1,"InChI=1S/C14H18ClF3N2O4S/c1-4-20(5-2)25(23,24)9-6-7-11(10(15)8-9)19-12(21)13(3,22)14(16,17)18/h6-8,22H,4-5H2,1-3H3,(H,19,21)/t13-/m1/s1",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][P],"(2r)-n-[2-chloro-4-(diethylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide",very large
+CHEMBL1596993,1.2,COc1ccc(Nc2ccccc2C(=O)O)cc1,"InChI=1S/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)",[C][O][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][S],2-[(4-methoxyphenyl)amino]benzoic acid,medium
+CHEMBL450643,0.89,c1cnc2cccnc2c1,InChI=1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H,[C][=C][N][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],"1,5-naphthyridine",small
+CHEMBL744,3.34,Nc1nc2ccc(OC(F)(F)F)cc2s1,"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)",[N][C][=N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][S][Ring1][=C],"6-(trifluoromethoxy)-1,3-benzothiazol-2-amine",very large
+CHEMBL22183,2.6,CN(C)Cc1ccccc1Sc2ccc(C)cc2N,"InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3",[C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N],2-[2-(dimethylaminomethyl)phenyl]sulfanyl-5-methylaniline,large
+CHEMBL586906,2.08,COc1ccc2nccc(C(O)C3CC4(CCN3CC4)C=C)c2c1,"InChI=1S/C20H24N2O2/c1-3-20-7-10-22(11-8-20)18(13-20)19(23)15-6-9-21-17-5-4-14(24-2)12-16(15)17/h3-6,9,12,18-19,23H,1,7-8,10-11,13H2,2H3",[C][O][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][C][C][Branch1][#Branch2][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],(4-ethenyl-1-azabicyclo[2.2.2]octan-7-yl)-(6-methoxyquinolin-4-yl)methanol,medium
+CHEMBL1916542,0.93,COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,"InChI=1S/C24H29N5O4/c1-31-19-2-3-20-21(13-19)29(24(30)16-27-20)9-8-28-6-4-17(5-7-28)25-14-18-12-22-23(15-26-18)33-11-10-32-22/h2-3,12-13,15-17,25H,4-11,14H2,1H3",[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],"1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-d]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one",medium
+CHEMBL129420,0.7,CCN(CC)C(=O)c1ccc(cc1)C(N2CCNCC2)c3cccc4cccnc34,"InChI=1S/C25H30N4O/c1-3-28(4-2)25(30)21-12-10-20(11-13-21)24(29-17-15-26-16-18-29)22-9-5-7-19-8-6-14-27-23(19)22/h5-14,24,26H,3-4,15-18H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],"n,n-diethyl-4-(piperazin-1-yl-quinolin-8-ylmethyl)benzamide",small
+CHEMBL1276946,0.2,CC1=C2C(=CC(=O)N1Cc3ccccn3)NN(C2=O)c4ccccc4Cl,"InChI=1S/C19H15ClN4O2/c1-12-18-15(10-17(25)23(12)11-13-6-4-5-9-21-13)22-24(19(18)26)16-8-3-2-7-14(16)20/h2-10,22H,11H2,1H3",[C][C][=C][C][=Branch2][Ring1][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][N][Branch1][Branch1][C][Ring1][S][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],"2-(2-chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1h-pyrazolo[5,4-d]pyridine-3,6-dione",small
+CHEMBL522460,2.68,Cc1ccccc1CN2CCC(CC2)N3CCC(CC3)N4C(=O)Nc5ccccc45,"InChI=1S/C25H32N4O/c1-19-6-2-3-7-20(19)18-27-14-10-21(11-15-27)28-16-12-22(13-17-28)29-24-9-5-4-8-23(24)26-25(29)30/h2-9,21-22H,10-18H2,1H3,(H,26,30)",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1h-benzimidazol-2-one,large
+CHEMBL1500992,3.2,O=C(CSc1ccccc1)N2CCN(CC2)c3ccccc3,"InChI=1S/C18H20N2OS/c21-18(15-22-17-9-5-2-6-10-17)20-13-11-19(12-14-20)16-7-3-1-4-8-16/h1-10H,11-15H2",[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1-(4-phenylpiperazin-1-yl)-2-phenylsulfanylethanone,large
+CHEMBL2110791,0.72,CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O,"InChI=1S/C17H24ClN3O/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3",[C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][O][O],5-chloro-7-[(3-diethylaminopropylamino)methyl]quinolin-8-ol,small
+CHEMBL1945034,-0.25,O[C@@H](CNCCc1ccc(CNCCc2ccccn2)cc1)c3ccc(O)c4NC(=O)Sc34,"InChI=1S/C25H28N4O3S/c30-21-9-8-20(24-23(21)29-25(32)33-24)22(31)16-27-13-10-17-4-6-18(7-5-17)15-26-14-11-19-3-1-2-12-28-19/h1-9,12,22,26-27,30-31H,10-11,13-16H2,(H,29,32)/t22-/m0/s1",[O][C@@H1][Branch2][Ring1][O][C][N][C][C][C][=C][C][=C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"4-hydroxy-7-[(1r)-1-hydroxy-2-[2-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]ethylamino]ethyl]-3h-1,3-benzothiazol-2-one",small
+CHEMBL385563,2.6,Clc1ccc2OCOc2c1Nc3ncnc4cc(OCCN5CCCC5)cc(OC6CCOCC6)c34,"InChI=1S/C26H29ClN4O5/c27-19-3-4-21-25(35-16-34-21)24(19)30-26-23-20(28-15-29-26)13-18(33-12-9-31-7-1-2-8-31)14-22(23)36-17-5-10-32-11-6-17/h3-4,13-15,17H,1-2,5-12,16H2,(H,28,29,30)",[Cl][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=N][C][=N][C][=C][C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],"n-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine",large
+CHEMBL5,-0.1,CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#C][Ring1][#Branch1],"1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid",small
+CHEMBL163,4.3,CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)Cc4ccccc4,"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"1,3-thiazol-5-ylmethyl n-[(2s,3s,5s)-3-hydroxy-5-[[(2s)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-di(phenyl)hexan-2-yl]carbamate",very large
+CHEMBL1479580,2.93,CSc1ncccc1C(=O)NCC2CCCCC2,"InChI=1S/C14H20N2OS/c1-18-14-12(8-5-9-15-14)13(17)16-10-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,16,17)",[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],n-(cyclohexylmethyl)-2-methylsulfanylpyridine-3-carboxamide,large
+CHEMBL1088752,3.5,Cc1c(F)cc(cc1c2ccc(cn2)C(=O)NCC(C)(C)C)C(=O)NC3CC3,"InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)",[C][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],"6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-n-(2,2-dimethylpropyl)pyridine-3-carboxamide",very large
+CHEMBL72548,2.7,CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1,"InChI=1S/C21H23N7O2S/c1-27(2)14-12-24-31(29,30)17-8-6-16(7-9-17)25-21-22-11-10-18(26-21)19-15-23-20-5-3-4-13-28(19)20/h3-11,13,15,24H,12,14H2,1-2H3,(H,22,25,26)",[C][N][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],"n-(2-dimethylaminoethyl)-4-[(4-imidazo[3,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide",large
+CHEMBL472210,1.1,CCN1C2=NC(=O)N(C)C(=O)C2=Cc3ccccc13,"InChI=1S/C14H13N3O2/c1-3-17-11-7-5-4-6-9(11)8-10-12(17)15-14(19)16(2)13(10)18/h4-8H,3H2,1-2H3",[C][C][N][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][=C][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],"10-ethyl-3-methylpyrimido[6,5-b]quinoline-2,4-dione",medium
+CHEMBL2070121,1.52,COc1cnc(nc1N2CCOCC2)c3ccccn3,"InChI=1S/C14H16N4O2/c1-19-12-10-16-13(11-4-2-3-5-15-11)17-14(12)18-6-8-20-9-7-18/h2-5,10H,6-9H2,1H3",[C][O][C][=C][N][=C][Branch1][=N][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],5-methoxy-4-morpholin-4-yl-2-pyridin-2-ylpyrimidine,medium
+CHEMBL524266,0.51,Nc1nccc(n1)c2cc3C(=O)NC[C@H](CCF)c3[nH]2,"InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1",[N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring2][C][C][F][C][=Ring1][#Branch2][NH1][Ring1][=N],"(7s)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one",small
+CHEMBL193,3.29,COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C,"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][#Branch2][=C][Branch1][P][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][C],"dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",large
+CHEMBL292376,3.0,COc1cccc(c1)[C@@H](C)NCCCc2ccccc2Cl,"InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3-(2-chlorophenyl)-n-[(1r)-1-(3-methoxyphenyl)ethyl]propan-1-amine,large
+CHEMBL1201256,0.74,COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2,"InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)",[C][O][C][=C][C][=Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N],"n-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide",small
+CHEMBL1783283,3.52,CCCNC(=O)c1nnc2c(c(F)ccc2c1N)c3ccc(OC)cc3OC,"InChI=1S/C20H21FN4O3/c1-4-9-23-20(26)19-17(22)13-7-8-14(21)16(18(13)24-25-19)12-6-5-11(27-2)10-15(12)28-3/h5-8,10H,4,9H2,1-3H3,(H2,22,24)(H,23,26)",[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][=Branch1][=C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C],"4-amino-8-(2,4-dimethoxyphenyl)-7-fluoro-n-propylcinnoline-3-carboxamide",very large
+CHEMBL2177777,3.4,CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3N(CCc23)c4ccc(cc4F)S(=O)(=O)C,"InChI=1S/C22H27FN4O5S/c1-14(2)31-22(28)26-9-6-15(7-10-26)32-21-17-8-11-27(20(17)24-13-25-21)19-5-4-16(12-18(19)23)33(3,29)30/h4-5,12-15H,6-11H2,1-3H3",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=N][C][=N][C][N][Branch1][Branch2][C][C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C],"propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[3,2-e]pyrimidin-4-yl]oxy]piperidine-1-carboxylate",very large
+CHEMBL350563,4.0,CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(Cl)cncc3Cl)/c4ccc(Br)cc4,"InChI=1S/C26H31BrCl2N4O2/c1-3-35-31-24(18-4-6-20(27)7-5-18)19-8-12-33(13-9-19)26(2)10-14-32(15-11-26)25(34)23-21(28)16-30-17-22(23)29/h4-7,16-17,19H,3,8-15H2,1-2H3/b31-24+",[C][C][O][\N][=C][Branch2][Ring2][Branch2][\C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],"[4-[4-[c-(4-bromophenyl)-n-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloropyridin-4-yl)methanone",very large
+CHEMBL2171045,2.94,FC(F)(F)c1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,"InChI=1S/C24H26Cl2F3N3O4S/c25-21-5-4-19(15-22(21)26)36-18-8-12-31(13-9-18)17-6-10-32(11-7-17)23(33)30-37(34,35)20-3-1-2-16(14-20)24(27,28)29/h1-5,14-15,17-18H,6-13H2,(H,30,33)",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-n-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide",large
+CHEMBL1773959,-1.27,OC(=O)CCC(=O)N1CCC(CC1)c2onc(n2)c3cccs3,"InChI=1S/C15H17N3O4S/c19-12(3-4-13(20)21)18-7-5-10(6-8-18)15-16-14(17-22-15)11-2-1-9-23-11/h1-2,9-10H,3-8H2,(H,20,21)",[O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],"4-oxo-4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butanoic acid",very small
+CHEMBL276030,2.3,Oc1ccc2C(=O)N(C(=O)c2c1)c3ccccc3,"InChI=1S/C14H9NO3/c16-10-6-7-11-12(8-10)14(18)15(13(11)17)9-4-2-1-3-5-9/h1-8,16H",[O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"5-hydroxy-2-phenylisoindole-1,3-dione",large
+CHEMBL1916545,1.16,COc1ccc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1,"InChI=1S/C24H29N5O4/c1-31-22-4-2-17-3-5-23(30)29(24(17)27-22)11-10-28-8-6-18(7-9-28)25-15-19-14-20-21(16-26-19)33-13-12-32-20/h2-5,14,16,18,25H,6-13,15H2,1H3",[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=N][Ring1][#Branch2][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],"1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-d]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one",medium
+CHEMBL1526762,0.23,Cc1cc(C)nc(SCC(=O)N)n1,"InChI=1S/C8H11N3OS/c1-5-3-6(2)11-8(10-5)13-4-7(9)12/h3H,4H2,1-2H3,(H2,9,12)",[C][C][=C][C][Branch1][C][C][=N][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][N][=N][Ring1][N],"2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide",small
+CHEMBL1807869,1.06,O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H28ClN3O3S2/c23-16-4-1-3-15(13-16)7-9-24-10-12-30-11-2-8-25-14-19(28)17-5-6-18(27)20-21(17)31-22(29)26-20/h1,3-6,13,19,24-25,27-28H,2,7-12,14H2,(H,26,29)/t19-/m0/s1",[O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][C][C][S][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"7-[(1r)-2-[3-[2-[2-(3-chlorophenyl)ethylamino]ethylsulfanyl]propylamino]-1-hydroxyethyl]-4-hydroxy-3h-1,3-benzothiazol-2-one",medium
+CHEMBL1027,1.49,Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(=O)O)c3sccc3C,"InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1",[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][S][C][=C][C][=Ring1][Branch1][C],"(3r)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid",medium
+CHEMBL406,1.83,CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N,"InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)",[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],"4-chloro-n-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide",medium
+CHEMBL1689135,1.66,C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc3ccc(Cl)cc3,"InChI=1S/C22H24Cl2N2O3/c1-15-13-25(14-18-11-20(24)7-4-17(18)12-22(28)29)8-9-26(15)21(27)10-16-2-5-19(23)6-3-16/h2-7,11,15H,8-10,12-14H2,1H3,(H,28,29)/t15-/m0/s1",[C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2-[4-chloro-2-[[(3s)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid,medium
+CHEMBL78951,-0.45,Nc1nc(N)c2nc(CO)cnc2n1,"InChI=1S/C7H8N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1,14H,2H2,(H4,8,9,10,12,13)",[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][Ring1][C][O][C][=N][C][Ring1][Branch2][=N][Ring1][=N],"(2,4-diaminopteridin-6-yl)methanol",very small
+CHEMBL255044,2.22,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,"InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)",[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][N],ethyl n-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate,large
+CHEMBL157063,-0.12,OC(=O)c1ccccc1NC(=O)Nc2ccccc2,"InChI=1S/C14H12N2O3/c17-13(18)11-8-4-5-9-12(11)16-14(19)15-10-6-2-1-3-7-10/h1-9H,(H,17,18)(H2,15,16,19)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(phenylcarbamoylamino)benzoic acid,small
+CHEMBL508129,2.69,CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1,"InChI=1S/C19H22N6O/c1-12(2)25-13(3)22-11-17(25)16-9-10-21-19(24-16)23-15-7-5-14(6-8-15)18(26)20-4/h5-12H,1-4H3,(H,20,26)(H,21,23,24)",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],n-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide,large
+CHEMBL1726,3.59,COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OCC(C)C)C,"InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch2][Ring1][#C][=C][Branch1][P][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C],"o5-methyl o3-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate",very large
+CHEMBL833,3.46,Clc1ccccc1CN2CCc3sccc3C2,"InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2",[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],"5-[(2-chlorophenyl)methyl]-6,7-dihydro-4h-thieno[3,2-c]pyridine",very large
+CHEMBL483254,1.1,Cc1[nH]c2ccccc2c1CCNCc3ccc(\C=C\C(=O)NO)cc3,"InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][\C][=C][\C][=Branch1][C][=O][N][O][C][=C][Ring1][N],(e)-n-hydroxy-3-[4-[[2-(2-methyl-1h-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide,medium
+CHEMBL233447,3.05,OCCN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C18H16ClN3O3S/c19-15-9-11-8-12(21-17(11)26-15)16(24)20-13-7-10-3-1-2-4-14(10)22(5-6-23)18(13)25/h1-4,8-9,13,21,23H,5-7H2,(H,20,24)",[O][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-(2-hydroxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",large
+CHEMBL550902,0.85,OC(=O)c1cncc(c1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C24H25ClN2O3/c25-21-2-1-17(18-6-19(23(29)30)12-26-11-18)7-20(21)22(28)27-13-24-8-14-3-15(9-24)5-16(4-14)10-24/h1-2,6-7,11-12,14-16H,3-5,8-10,13H2,(H,27,28)(H,29,30)",[O][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid,small
+CHEMBL433282,2.42,[O-][N+](=O)c1ccc2c(c1)C(=O)C(=O)c3ccccc23,InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H,[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],"2-nitrophenanthrene-9,10-dione",large
+CHEMBL1231683,1.24,CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(=O)O)c4)c2c1,"InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)",[C][C][Branch1][C][C][N][C][=C][C][=C][C][=N][N][Branch2][Ring1][#Branch2][C][=C][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],2-[1-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]pyrrol-3-yl]acetic acid,medium
+CHEMBL207130,2.16,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C4(CCN(C)CC4)C(=O)N,"InChI=1S/C24H28ClFN6O2/c1-31-9-7-24(8-10-31,23(27)33)32(2)13-15-11-16-19(12-20(15)34-3)28-14-29-22(16)30-18-6-4-5-17(25)21(18)26/h4-6,11-12,14H,7-10,13H2,1-3H3,(H2,27,33)(H,28,29,30)",[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N],4-[[4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-methylpiperidine-4-carboxamide,large
+CHEMBL1963249,3.3,C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)NCCCc4ccccc4O1,"InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1",[C][C@@H1][C][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring2][=Branch1],"(3r,6s,9r,12r)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione",large
+CHEMBL1308362,2.3,Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2c1,"InChI=1S/C23H23N5O3S/c1-15-5-6-17-13-16(2)21-24-25-23(28(21)18(17)12-15)32-14-20(29)26-7-9-27(10-8-26)22(30)19-4-3-11-31-19/h3-6,11-13H,7-10,14H2,1-2H3",[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],"2-[(4,8-dimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone",large
+CHEMBL179043,1.0,O=C1C=C(N=C2C=CC=CN12)N3CCOCC3,"InChI=1S/C12H13N3O2/c16-12-9-11(14-5-7-17-8-6-14)13-10-3-1-2-4-15(10)12/h1-4,9H,5-8H2",[O][=C][C][=C][Branch1][N][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],"2-morpholin-4-ylpyrido[2,1-b]pyrimidin-4-one",medium
+CHEMBL591023,3.5,Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc4OCOc4c3,"InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2",[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][O][C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2],"3-(1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one",very large
+CHEMBL289959,2.94,N(c1ccccc1)c2ncnc3ccccc23,"InChI=1S/C14H11N3/c1-2-6-11(7-3-1)17-14-12-8-4-5-9-13(12)15-10-16-14/h1-10H,(H,15,16,17)",[N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],n-phenylquinazolin-4-amine,large
+CHEMBL1824039,1.82,FC(F)(F)Oc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,"InChI=1S/C24H26F3N5O5/c25-24(26,27)37-17-2-4-19-18(11-17)32(22(34)14-36-19)10-9-31-7-5-15(6-8-31)28-12-16-1-3-20-23(29-16)30-21(33)13-35-20/h1-4,11,15,28H,5-10,12-14H2,(H,29,30,33)",[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],"6-[[[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]amino]methyl]-4h-pyrido[2,3-e][1,4]oxazin-3-one",medium
+CHEMBL86715,1.78,OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3,"InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2",[O][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol,medium
+CHEMBL218006,3.1,C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F,"InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1",[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][Ring2][S][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F],"(5s)-2-[[(1s)-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one",large
+CHEMBL1703687,3.4,Fc1ccc(NC(=S)N2CCC(CC2)C(=O)c3ccc(F)cc3)cc1,"InChI=1S/C19H18F2N2OS/c20-15-3-1-13(2-4-15)18(24)14-9-11-23(12-10-14)19(25)22-17-7-5-16(21)6-8-17/h1-8,14H,9-12H2,(H,22,25)",[F][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],4-(4-fluorobenzoyl)-n-(4-fluorophenyl)piperidine-1-carbothioamide,very large
+CHEMBL559478,1.58,Brc1ccc(OC(=O)N2CCN3CCC2CC3)cc1,"InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2",[Br][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],"(4-bromophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate",medium
+CHEMBL212731,2.9,CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C32H39FN2O5S2/c1-4-35(32(36)22-24-8-12-29(13-9-24)41(2,37)38)28-16-19-34(20-17-28)21-18-31(26-6-5-7-27(33)23-26)25-10-14-30(15-11-25)42(3,39)40/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1",[C][C][N][Branch2][Ring2][S][C][C][C][N][Branch2][Ring2][Ring2][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],n-ethyl-n-[1-[(3r)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide,large
+CHEMBL384260,3.02,COc1cc(OC2CCN(C)CC2)c3c(Nc4cccc5OCOc45)ncnc3c1,"InChI=1S/C22H24N4O4/c1-26-8-6-14(7-9-26)30-19-11-15(27-2)10-17-20(19)22(24-12-23-17)25-16-4-3-5-18-21(16)29-13-28-18/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,23,24,25)",[C][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][#C][N][C][=C][C][=C][C][O][C][O][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][=N][C][Ring1][S][=C][Ring2][Ring1][N],"n-(1,3-benzodioxol-4-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine",large
+CHEMBL1688458,2.47,OC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1,"InChI=1S/C22H20O4/c23-22(24)14-11-17-9-12-19(13-10-17)25-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15H,11,14,16H2,(H,23,24)",[O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1],3-[4-[[3-(phenoxy)phenyl]methoxy]phenyl]propanoic acid,large
+CHEMBL202721,3.5,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5,"InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],n-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide,very large
+CHEMBL520003,2.8,CNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,"InChI=1S/C17H15N7O2S/c1-18-27(25,26)13-6-4-12(5-7-13)22-17-19-10-8-14(23-17)15-11-20-16-3-2-9-21-24(15)16/h2-11,18H,1H3,(H,19,22,23)",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],"4-[(4-imidazo[2,3-f]pyridazin-3-ylpyrimidin-2-yl)amino]-n-methylbenzenesulfonamide",large
+CHEMBL2144138,0.4,NC(=O)C1CCN(CC(=O)Nc2ccc3OCOc3c2)CC1,"InChI=1S/C15H19N3O4/c16-15(20)10-3-5-18(6-4-10)8-14(19)17-11-1-2-12-13(7-11)22-9-21-12/h1-2,7,10H,3-6,8-9H2,(H2,16,20)(H,17,19)",[N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1],"1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidine-4-carboxamide",small
+CHEMBL143181,2.98,CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccccc2)C(F)(F)F,"InChI=1S/C16H14F3NO4S/c1-15(22,16(17,18)19)14(21)20-11-7-9-13(10-8-11)25(23,24)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,20,21)",[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"3,3,3-trifluoro-2-hydroxy-2-methyl-n-(4-phenylsulfonylphenyl)propanamide",large
+CHEMBL1240967,1.91,CC(C)(Cc1cccc(CC(=O)NCc2cccc(c2)c3ccc(O)cc3)c1)NC[C@H](O)c4ccc(O)c(NS(=O)(=O)C)c4,"InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m0/s1",[C][C][Branch1][C][C][Branch2][Ring2][#Branch2][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][N],2-[3-[2-[[(2r)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamidophenyl)ethyl]amino]-2-methylpropyl]phenyl]-n-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide,medium
+CHEMBL555033,3.29,OCCCNc1ccc2c(NC(=O)CC3CCCCC3)c(Cl)ccc2n1,"InChI=1S/C20H26ClN3O2/c21-16-8-9-17-15(7-10-18(23-17)22-11-4-12-25)20(16)24-19(26)13-14-5-2-1-3-6-14/h7-10,14,25H,1-6,11-13H2,(H,22,23)(H,24,26)",[O][C][C][C][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][C][Ring1][P][=N][Ring2][Ring1][Branch1],n-[6-chloro-2-(3-hydroxypropylamino)quinolin-5-yl]-2-cyclohexylacetamide,large
+CHEMBL1381233,3.1,O=C(Nc1ccncc1)c2cccc3ccccc23,"InChI=1S/C16H12N2O/c19-16(18-13-8-10-17-11-9-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,17,18,19)",[O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],n-pyridin-4-ylnaphthalene-1-carboxamide,large
+CHEMBL386996,3.06,CC(C)Oc1cc(OCCN2CCN(CC2)C(=O)C)cc3ncnc(Nc4c(F)ccc5OCOc45)c13,"InChI=1S/C26H30FN5O5/c1-16(2)37-22-13-18(34-11-10-31-6-8-32(9-7-31)17(3)33)12-20-23(22)26(29-14-28-20)30-24-19(27)4-5-21-25(24)36-15-35-21/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,28,29,30)",[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring1][O][C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][F][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][=C][Ring2][Ring1][P][Ring1][P],"1-[4-[2-[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]-5-propan-2-yloxyquinazolin-7-yl]oxyethyl]piperazin-1-yl]ethanone",large
+CHEMBL1519921,1.3,NC(=O)Cc1nc(cs1)c2ccccc2,"InChI=1S/C11H10N2OS/c12-10(14)6-11-13-9(7-15-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,14)",[N][C][=Branch1][C][=O][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-(4-phenyl-1,3-thiazol-2-yl)acetamide",medium
+CHEMBL290548,1.88,COC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c4ccnc(n4)n5ccnc5,"InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)",[C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][C][=C][C][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1],"methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate",medium
+CHEMBL21640,1.89,C(C1NCCc2ccccc12)c3ccccc3,"InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2",[C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"1-(phenylmethyl)-1,2,3,4-tetrahydroisoquinoline",medium
+CHEMBL87543,2.3,CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3,"InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3",[C][C][Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],n-(4-chlorophenyl)-2-phenyl-n-(1-propan-2-ylpiperidin-4-yl)acetamide,large
+CHEMBL130936,1.79,OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)[N+](=O)[O-],"InChI=1S/C16H10Cl2N2O4/c17-12-3-1-9(5-13(12)18)8-19-14-4-2-11(20(23)24)6-10(14)7-15(19)16(21)22/h1-7H,8H2,(H,21,22)",[O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1],"1-[(3,4-dichlorophenyl)methyl]-5-nitroindole-2-carboxylic acid",medium
+CHEMBL2036752,1.86,CCN1CCC[C@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,"InChI=1S/C19H28Cl2N4O/c1-2-23-7-3-4-15(13-23)14-24-8-10-25(11-9-24)19(26)22-16-5-6-17(20)18(21)12-16/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,22,26)/t15-/m0/s1",[C][C][N][C][C][C][C@H1][Branch2][Ring1][#C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2],"n-(3,4-dichlorophenyl)-4-[[(3s)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide",medium
+CHEMBL106,0.48,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F,"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],"2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol",small
+CHEMBL62083,1.5,Nc1nccc2ccccc12,"InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)",[N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],isoquinolin-1-amine,medium
+CHEMBL1502567,2.1,O=C1N2C=CC=CC2=Nc3ccccc13,InChI=1S/C12H8N2O/c15-12-9-5-1-2-6-10(9)13-11-7-3-4-8-14(11)12/h1-8H,[O][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],"pyrido[2,1-b]quinazolin-11-one",large
+CHEMBL389911,1.1,COC(=O)c1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,"InChI=1S/C20H14ClN3O5/c1-29-20(28)11-4-2-3-10(7-11)9-24-19(27)15-16(18(26)23-24)22-14-8-12(21)5-6-13(14)17(15)25/h2-8H,9H2,1H3,(H,22,25)(H,23,26)",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][C][N][N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][=C][Ring2][Ring1][=Branch2],"methyl 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]benzoate",medium
+CHEMBL128134,1.95,CCN1CCN(CC1)C(=O)c2cc3ccccc3[nH]2,"InChI=1S/C15H19N3O/c1-2-17-7-9-18(10-8-17)15(19)14-11-12-5-3-4-6-13(12)16-14/h3-6,11,16H,2,7-10H2,1H3",[C][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],(4-ethylpiperazin-1-yl)-(1h-indol-2-yl)methanone,medium
+CHEMBL1890574,1.33,OC(=O)c1[nH]c2ccccc2c1CC(=O)Nc3cccc(c3)C(F)(F)F,"InChI=1S/C18H13F3N2O3/c19-18(20,21)10-4-3-5-11(8-10)22-15(24)9-13-12-6-1-2-7-14(12)23-16(13)17(25)26/h1-8,23H,9H2,(H,22,24)(H,25,26)",[O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]amino]ethyl]-1h-indole-2-carboxylic acid,medium
+CHEMBL1689130,0.78,C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3cccc(Cl)c3,"InChI=1S/C22H24Cl2N2O4/c1-15-12-25(13-17-11-19(24)5-6-20(17)30-14-22(28)29)7-8-26(15)21(27)10-16-3-2-4-18(23)9-16/h2-6,9,11,15H,7-8,10,12-14H2,1H3,(H,28,29)/t15-/m0/s1",[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2-[4-chloro-2-[[(3s)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid,small
+CHEMBL91485,-0.27,COc1cccc(OC)c1c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2,"InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1",[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1],"(2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid",small
+CHEMBL957,1.03,COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4,"InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][#Branch2][N][=C][Ring2][Ring1][Ring2][O][C][C][O][C][=N][C][=C][C][=N][Ring1][=Branch1],4-tert-butyl-n-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide,medium
+CHEMBL190677,2.13,OC(C(=O)c1ccccc1)c2ccccc2,"InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H",[O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-hydroxy-1,2-di(phenyl)ethanone",large
+CHEMBL2332936,2.1,CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(F)ccc4O3,"InChI=1S/C23H27FN2O5/c1-15(27)25-20-4-3-18(28)11-22(20)30-14-19(29)13-26-8-6-23(7-9-26)12-16-10-17(24)2-5-21(16)31-23/h2-5,10-11,19,28-29H,6-9,12-14H2,1H3,(H,25,27)/t19-/m0/s1",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][N],"n-[2-[(2s)-3-(5-fluorospiro[3h-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide",large
+CHEMBL516601,3.34,COc1cc2ncc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1OC,"InChI=1S/C19H18FN3O3/c1-10-4-5-14(13(20)6-10)23-18-11-7-16(25-2)17(26-3)8-15(11)22-9-12(18)19(21)24/h4-9H,1-3H3,(H2,21,24)(H,22,23)",[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],"4-[(2-fluoro-4-methylphenyl)amino]-6,7-dimethoxyquinoline-3-carboxamide",very large
+CHEMBL2177173,3.28,CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cnccc4CN5CCCC5,"InChI=1S/C26H32N8O3S/c1-32-12-14-34(15-13-32)38(36,37)21-6-4-19(5-7-21)23-17-29-25(27)24(30-23)26(35)31-22-16-28-9-8-20(22)18-33-10-2-3-11-33/h4-9,16-17H,2-3,10-15,18H2,1H3,(H2,27,29)(H,31,35)",[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1],3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-n-[4-(pyrrolidin-1-ylmethyl)pyridin-3-yl]pyrazine-2-carboxamide,large
+CHEMBL1235242,-1.06,N[C@@H](Cc1ccc(F)cc1)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",[N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],(2s)-2-amino-3-(4-fluorophenyl)propanoic acid,very small
+CHEMBL517712,-0.66,CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?",[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],"[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate",very small
+CHEMBL1550191,2.68,Brc1ccc(cc1)C2NC(=O)c3ccccc3N2,"InChI=1S/C14H11BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8,13,16H,(H,17,18)",[Br][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O],"2-(4-bromophenyl)-2,3-dihydro-1h-quinazolin-4-one",large
+CHEMBL224267,3.85,COc1cc(nc2c(cc(F)cc12)N3CCN(C)CC3)C(=O)Nc4ccc(cc4)N5CCOCC5,"InChI=1S/C26H30FN5O3/c1-30-7-9-32(10-8-30)23-16-18(27)15-21-24(34-2)17-22(29-25(21)23)26(33)28-19-3-5-20(6-4-19)31-11-13-35-14-12-31/h3-6,15-17H,7-14H2,1-2H3,(H,28,33)",[C][O][C][=C][C][=Branch2][Ring1][N][=N][C][=C][Branch1][N][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],6-fluoro-4-methoxy-8-(4-methylpiperazin-1-yl)-n-(4-morpholin-4-ylphenyl)quinoline-2-carboxamide,very large
+CHEMBL642,-0.27,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C,"InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=Branch1][Ring2][=C][Ring1][#C][C][=Branch1][C][=O][C],n-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide,small
+CHEMBL469,-0.93,OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3,"InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)",[O][C][=Branch1][C][=O][C][C][C][N][C][Ring1][Branch1][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],"5-(benzoyl)-2,3-dihydro-1h-pyrrolizine-1-carboxylic acid",very small
+CHEMBL9751,-0.09,CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3",[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate,small
+CHEMBL1589,-0.49,CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,"InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],3-(4-acetylphenyl)sulfonyl-1-cyclohexylurea,very small
+CHEMBL507700,1.75,NC(=O)Nc1sc(cc1C(=O)N)c2ccc(CN3CCCCC3)cc2,"InChI=1S/C18H22N4O2S/c19-16(23)14-10-15(25-17(14)21-18(20)24)13-6-4-12(5-7-13)11-22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11H2,(H2,19,23)(H3,20,21,24)",[N][C][=Branch1][C][=O][N][C][S][C][=Branch1][#Branch2][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N],2-(carbamoylamino)-5-[4-(piperidin-1-ylmethyl)phenyl]thiophene-3-carboxamide,medium
+CHEMBL427851,1.03,Cc1oc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4,"InChI=1S/C22H33N3O2/c1-15-20(9-19(27-15)13-25-4-2-23-3-5-25)21(26)24-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,16-18,23H,2-8,10-14H2,1H3,(H,24,26)",[C][C][O][C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)furan-3-carboxamide,medium
+CHEMBL271012,3.0,C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13,"InChI=1S/C15H15FN4O2S2/c1-8(6-21)17-12-11-13(20-15(22)24-11)19-14(18-12)23-7-9-4-2-3-5-10(9)16/h2-5,8,21H,6-7H2,1H3,(H2,17,18,19,20,22)/t8-/m1/s1",[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][N][C][=Branch1][C][=O][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],"5-[(2-fluorophenyl)methylsulfanyl]-7-[[(2r)-1-hydroxypropan-2-yl]amino]-3h-[1,3]thiazolo[5,4-e]pyrimidin-2-one",large
+CHEMBL1778616,0.15,OC(=O)COc1ccc(Br)cc1c2ccccc2,"InChI=1S/C14H11BrO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)",[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2-(4-bromo-2-phenylphenoxy)acetic acid,small
+CHEMBL172066,2.75,Cc1sc(N)nc1c2ccccc2,"InChI=1S/C10H10N2S/c1-7-9(12-10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12)",[C][C][S][C][Branch1][C][N][=N][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"5-methyl-4-phenyl-1,3-thiazol-2-amine",large
+CHEMBL274009,-0.96,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],2-nitroaniline,very small
+CHEMBL109405,2.59,C1CN2CCC1C(=C2)c3oc4ccccc4c3,"InChI=1S/C15H15NO/c1-2-4-14-12(3-1)9-15(17-14)13-10-16-7-5-11(13)6-8-16/h1-4,9-11H,5-8H2",[C][C][N][C][C][C][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2],3-(1-benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene,large
+CHEMBL1698358,2.9,Nc1ccc2c3ccccc3C(=O)c2c1,"InChI=1S/C13H9NO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7H,14H2",[N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Ring1][=C],2-aminofluoren-9-one,large
+CHEMBL2018953,2.27,Clc1ccc(CNc2nc(nc3ncccc23)N4CCN(CC4)C(=O)[C@H]5CCCCN5)c(Cl)c1,"InChI=1S/C24H27Cl2N7O/c25-17-7-6-16(19(26)14-17)15-29-22-18-4-3-9-28-21(18)30-24(31-22)33-12-10-32(11-13-33)23(34)20-5-1-2-8-27-20/h3-4,6-7,9,14,20,27H,1-2,5,8,10-13,15H2,(H,28,29,30,31)/t20-/m1/s1",[Cl][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=N][C][=Branch1][N][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][P],"[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[3,2-e]pyrimidin-2-yl]piperazin-1-yl]-[(2r)-piperidin-2-yl]methanone",large
+CHEMBL258282,2.45,CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1,"InChI=1S/C24H27ClN8O2/c1-32-8-10-33(11-9-32)12-13-34-24-21-22(27-16-28-23(21)30-31-24)29-17-5-6-20(19(25)14-17)35-15-18-4-2-3-7-26-18/h2-7,14,16H,8-13,15H2,1H3,(H2,27,28,29,30,31)",[C][N][C][C][N][Branch2][Ring2][=C][C][C][O][C][=N][NH1][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][C],"n-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1h-pyrazolo[4,5-e]pyrimidin-4-amine",large
+CHEMBL108,1.65,NC(=O)N1c2ccccc2C=Cc3ccccc13,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],benzo[b][1]benzazepine-11-carboxamide,medium
+CHEMBL1178725,1.23,CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]34CCC(CC3)(CC4)c5ccccc5)(C2)c6ccc(Cl)c(Cl)c6)c1,"InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1",[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C@@][Branch2][Ring1][O][C][C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring2][#Branch1],"1-[(3s)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone",medium
+CHEMBL2011441,0.99,COc1nc(Br)cnc1NS(=O)(=O)c2ccc(Cl)s2,"InChI=1S/C9H7BrClN3O3S2/c1-17-9-8(12-4-5(10)13-9)14-19(15,16)7-3-2-6(11)18-7/h2-4H,1H3,(H,12,14)",[C][O][C][=N][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],n-(5-bromo-3-methoxypyrazin-2-yl)-5-chlorothiophene-2-sulfonamide,medium
+CHEMBL865,2.37,Cc1onc(c2ccccc2)c1c3ccc(cc3)S(=O)(=O)N,"InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)",[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N],"4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide",large
+CHEMBL597424,2.84,O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1,"InChI=1S/C16H13NO3S/c18-15-14(21-16(19)17-15)10-11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,17,18,19)",[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][S][Ring2][Ring1][Ring2],"5-[[3-(phenoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione",large
+CHEMBL233035,3.05,OCCNC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3,"InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)",[O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],"2-chloro-n-[1-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[3,2-d]pyrrole-5-carboxamide",large
+CHEMBL217090,2.3,Clc1ccc2OCOc2c1Nc3ncnc4cc(OCCCN5CCCC5)cc(OC6CCOCC6)c34,"InChI=1S/C27H31ClN4O5/c28-20-4-5-22-26(36-17-35-22)25(20)31-27-24-21(29-16-30-27)14-19(34-11-3-10-32-8-1-2-9-32)15-23(24)37-18-6-12-33-13-7-18/h4-5,14-16,18H,1-3,6-13,17H2,(H,29,30,31)",[Cl][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][=N][C][=N][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],"n-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine",large
+CHEMBL14293,1.91,CC(C)C(NC(=O)CN1C(=O)C2=C(C=C1c3ccccc3)C(=O)N(CCN4CCOCC4)C(=O)N2)C(=O)C(F)(F)F,"InChI=1S/C27H30F3N5O6/c1-16(2)21(23(37)27(28,29)30)31-20(36)15-35-19(17-6-4-3-5-7-17)14-18-22(25(35)39)32-26(40)34(24(18)38)9-8-33-10-12-41-13-11-33/h3-7,14,16,21H,8-13,15H2,1-2H3,(H,31,36)(H,32,40)",[C][C][Branch1][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[3-(2-morpholin-4-ylethyl)-2,4,8-trioxo-6-phenyl-1h-pyrido[3,4-d]pyrimidin-7-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL1923433,0.02,Cc1[nH]c(C(=O)NC2CCN(CC2)c3ncc(s3)C(=O)O)c(Cl)c1Cl,"InChI=1S/C15H16Cl2N4O3S/c1-7-10(16)11(17)12(19-7)13(22)20-8-2-4-21(5-3-8)15-18-6-9(25-15)14(23)24/h6,8,19H,2-5H2,1H3,(H,20,22)(H,23,24)",[C][C][NH1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=Ring2][Ring1][#Branch1][Cl],"2-[4-[(3,4-dichloro-5-methyl1h-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid",small
+CHEMBL1610669,2.67,CC(C)CCOc1ccc(N)cc1,"InChI=1S/C11H17NO/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h3-6,9H,7-8,12H2,1-2H3",[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],4-(3-methylbutoxy)aniline,large
+CHEMBL209689,1.29,Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(C)cccc34,"InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=C][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][O][Ring1][#Branch1],"2-[2,5-dimethyl-3-(8-methylquinolin-4-yl)indol-1-yl]acetic acid",medium
+CHEMBL2036584,3.1,Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(Oc4cccnc4)nc3,"InChI=1S/C19H13FN6O3/c20-14-5-1-2-6-15(14)24-19-26-25-18(29-19)17(27)23-12-7-8-16(22-10-12)28-13-4-3-9-21-11-13/h1-11H,(H,23,27)(H,24,26)",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N],"5-[(2-fluorophenyl)amino]-n-(6-pyridin-3-yloxypyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL12610,2.4,CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13,"InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3",[C][N][Branch1][C][C][C][C][C][O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],"n,n-dimethyl-3-[1-(phenylmethyl)indazol-3-yl]oxypropan-1-amine",large
+CHEMBL1508646,3.78,Cc1ccc(cc1)c2nnc(N3CCN(CC3)C(=O)c4occc4)c5ccccc25,"InChI=1S/C24H22N4O2/c1-17-8-10-18(11-9-17)22-19-5-2-3-6-20(19)23(26-25-22)27-12-14-28(15-13-27)24(29)21-7-4-16-30-21/h2-11,16H,12-15H2,1H3",[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],furan-2-yl-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]methanone,very large
+CHEMBL407960,4.25,COc1ccc(OC)c(CNc2n[nH]c3ccnc(Oc4ccccc4)c23)c1,"InChI=1S/C21H20N4O3/c1-26-16-8-9-18(27-2)14(12-16)13-23-20-19-17(24-25-20)10-11-22-21(19)28-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,23,24,25)",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][C][N][C][=N][NH1][C][=C][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][#Branch2],"n-[(2,5-dimethoxyphenyl)methyl]-4-(phenoxy)-1h-pyrazolo[4,5-c]pyridin-3-amine",very large
+CHEMBL192943,0.56,CC(C)Cc1ccc(cc1)[C@H](C)C(=O)NS(=O)(=O)C,"InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m0/s1",[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C],(2s)-2-[4-(2-methylpropyl)phenyl]-n-methylsulfonylpropanamide,small
+CHEMBL1831078,2.3,NC(=O)Nc1cc(sc1C(=O)N)c2ccsc2,"InChI=1S/C10H9N3O2S2/c11-9(14)8-6(13-10(12)15)3-7(17-8)5-1-2-16-4-5/h1-4H,(H2,11,14)(H3,12,13,15)",[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1],3-(carbamoylamino)-5-thiophen-3-ylthiophene-2-carboxamide,large
+CHEMBL262721,2.26,COc1cc(OC2CCN(C)CC2)c3c(Nc4cccc5OCCOc45)ncnc3c1,"InChI=1S/C23H26N4O4/c1-27-8-6-15(7-9-27)31-20-13-16(28-2)12-18-21(20)23(25-14-24-18)26-17-4-3-5-19-22(17)30-11-10-29-19/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,26)",[C][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][S][N][C][=C][C][=C][C][O][C][C][O][C][Ring1][#Branch2][=Ring1][=Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][=N],"n-(2,3-dihydro-1,4-benzodioxin-8-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine",large
+CHEMBL1632052,3.52,Nc1sc2CCCCc2c1C(=O)NCc3ccccc3,"InChI=1S/C16H18N2OS/c17-15-14(12-8-4-5-9-13(12)20-15)16(19)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,17H2,(H,18,19)",[N][C][S][C][C][C][C][C][C][=Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-amino-n-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide",very large
+CHEMBL436511,3.21,CN1CCC(CC1)Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23,"InChI=1S/C25H25ClN6O2/c1-32-11-7-19(8-12-32)34-23-4-2-3-21-24(23)25(30-16-29-21)31-17-5-6-22(20(26)13-17)33-15-18-14-27-9-10-28-18/h2-6,9-10,13-14,16,19H,7-8,11-12,15H2,1H3,(H,29,30,31)",[C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],n-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine,large
+CHEMBL1008,3.66,CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3,"InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3",[C][C][Branch1][C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],n-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-n-(phenylmethyl)aniline,very large
+CHEMBL1201753,0.91,O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)O,"InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1",[O][C@H1][Branch2][Ring2][=Branch2][C][C@H1][Branch1][C][O][\C][=C][\C][=C][Branch2][Ring1][Branch2][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][=Branch1][C][=O][O],"(e,3r,5s)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid",medium
+CHEMBL52047,2.95,Nc1cccc2c3ccccc3C(=O)C(=O)c12,"InChI=1S/C14H9NO2/c15-11-7-3-6-9-8-4-1-2-5-10(8)13(16)14(17)12(9)11/h1-7H,15H2",[N][C][=C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Ring1][S][=Ring1][N],"1-aminophenanthrene-9,10-dione",large
+CHEMBL1607077,3.26,O=C(NCc1ccncc1)c2ccc(Oc3ccccc3)cc2,"InChI=1S/C19H16N2O2/c22-19(21-14-15-10-12-20-13-11-15)16-6-8-18(9-7-16)23-17-4-2-1-3-5-17/h1-13H,14H2,(H,21,22)",[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],4-(phenoxy)-n-(pyridin-4-ylmethyl)benzamide,large
+CHEMBL1689111,0.33,OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)Cc3ccccc3,"InChI=1S/C20H23ClN2O5S/c21-18-6-7-19(28-14-20(24)25)17(12-18)13-22-8-10-23(11-9-22)29(26,27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,13-15H2,(H,24,25)",[O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2-[4-chloro-2-[[4-(phenylmethylsulfonyl)piperazin-1-yl]methyl]phenoxy]acetic acid,small
+CHEMBL564535,2.19,CN(C)C[C@H](O)Cc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,"InChI=1S/C23H33ClN2O2/c1-26(2)13-19(27)8-15-3-4-21(24)20(9-15)22(28)25-14-23-10-16-5-17(11-23)7-18(6-16)12-23/h3-4,9,16-19,27H,5-8,10-14H2,1-2H3,(H,25,28)/t16?,17?,18?,19-,23?/m1/s1",[C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-chloro-5-[(2r)-3-dimethylamino-2-hydroxypropyl]benzamide,large
+CHEMBL422,4.31,CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3",[C][N][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][O],10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine,very large
+CHEMBL841,3.47,CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4,"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-n,n-dimethyl-2,2-di(phenyl)butanamide",very large
+CHEMBL186665,1.3,CN(C)CCCOc1nccc(Nc2cc(NC(=O)c3ccnc(c3)N4CCOCC4)ccc2C)n1,"InChI=1S/C26H33N7O3/c1-19-5-6-21(29-25(34)20-7-9-27-24(17-20)33-12-15-35-16-13-33)18-22(19)30-23-8-10-28-26(31-23)36-14-4-11-32(2)3/h5-10,17-18H,4,11-16H2,1-3H3,(H,29,34)(H,28,30,31)",[C][N][Branch1][C][C][C][C][C][O][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N],n-[3-[[2-(3-dimethylaminopropoxy)pyrimidin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide,medium
+CHEMBL64,-0.57,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",[N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],pyridine-4-carbohydrazide,very small
+CHEMBL1778641,-0.78,CCS(=O)(=O)c1ccc(cc1)c2cc(Cl)ccc2OCC(=O)O,"InChI=1S/C16H15ClO5S/c1-2-23(20,21)13-6-3-11(4-7-13)14-9-12(17)5-8-15(14)22-10-16(18)19/h3-9H,2,10H2,1H3,(H,18,19)",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O],2-[4-chloro-2-(4-ethylsulfonylphenyl)phenoxy]acetic acid,very small
+CHEMBL441083,3.21,Cc1cccc(Nc2ncnc3ccccc23)c1,"InChI=1S/C15H13N3/c1-11-5-4-6-12(9-11)18-15-13-7-2-3-8-14(13)16-10-17-15/h2-10H,1H3,(H,16,17,18)",[C][C][=C][C][=C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P],n-(3-methylphenyl)quinazolin-4-amine,large
+CHEMBL550167,1.41,OCCCNCCCOc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3,"InChI=1S/C24H35ClN2O3/c25-22-4-3-20(30-8-2-6-26-5-1-7-28)12-21(22)23(29)27-16-24-13-17-9-18(14-24)11-19(10-17)15-24/h3-4,12,17-19,26,28H,1-2,5-11,13-16H2,(H,27,29)",[O][C][C][C][N][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],n-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propoxy]benzamide,medium
+CHEMBL1201173,3.25,C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14,"InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1",[C][C@H1][C][C@H1][C@@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][C][C@@][Ring1][Branch2][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][=C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch2][Ring1][Branch2],"(6s,8s,9s,10r,11s,13s,14s,17s)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one",large
+CHEMBL1338338,1.61,Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)N3CCOCC3,"InChI=1S/C17H21FN2O3/c18-15-3-1-13(2-4-15)16(21)14-5-7-19(8-6-14)17(22)20-9-11-23-12-10-20/h1-4,14H,5-12H2",[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],[4-(4-fluorobenzoyl)piperidin-1-yl]-morpholin-4-ylmethanone,medium
+CHEMBL341087,0.94,CC1CN(CCN1)C(=O)c2cc3ccccc3[nH]2,"InChI=1S/C14H17N3O/c1-10-9-17(7-6-15-10)14(18)13-8-11-4-2-3-5-12(11)16-13/h2-5,8,10,15-16H,6-7,9H2,1H3",[C][C][C][N][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1h-indol-2-yl-(3-methylpiperazin-1-yl)methanone,medium
+CHEMBL1609658,3.01,CCOc1ccc(cc1)c2cnc3CCCCCn23,"InChI=1S/C16H20N2O/c1-2-19-14-9-7-13(8-10-14)15-12-17-16-6-4-3-5-11-18(15)16/h7-10,12H,2-6,11H2,1H3",[C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][C][C][C][C][C][N][Ring1][#Branch2][Ring1][#Branch1],"3-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5h-imidazo[1,2-a]azepine",large
+CHEMBL146095,3.5,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,"InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)",[O][C][C][Branch1][C][O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],"2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate",very large
+CHEMBL319077,1.76,C1CN2CCC1C(C2)c3ccc(cc3)c4ccccc4,"InChI=1S/C19H21N/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-14-20-12-10-18(19)11-13-20/h1-9,18-19H,10-14H2",[C][C][N][C][C][C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],8-(4-phenylphenyl)-1-azabicyclo[2.2.2]octane,medium
+CHEMBL2036569,4.0,Cc1cc(NC(=O)c2oc(Nc3ccccc3F)nn2)ccc1N4CCOCC4,"InChI=1S/C20H20FN5O3/c1-13-12-14(6-7-17(13)26-8-10-28-11-9-26)22-18(27)19-24-25-20(29-19)23-16-5-3-2-4-15(16)21/h2-7,12H,8-11H2,1H3,(H,22,27)(H,23,25)",[C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],"5-[(2-fluorophenyl)amino]-n-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazole-2-carboxamide",very large
+CHEMBL700,-0.01,Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",[N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],4-amino-n-pyridin-2-ylbenzenesulfonamide,small
+CHEMBL334492,1.02,Clc1cc(Cl)c2c3C(=O)NNC(=O)c3[nH]c2c1,"InChI=1S/C10H5Cl2N3O2/c11-3-1-4(12)6-5(2-3)13-8-7(6)9(16)14-15-10(8)17/h1-2,13H,(H,14,16)(H,15,17)",[Cl][C][=C][C][Branch1][C][Cl][=C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=Ring1][Branch2][NH1][C][Ring1][O][=C][Ring1][S],"7,9-dichloro-3,5-dihydro-2h-pyridazino[4,5-b]indole-1,4-dione",medium
+CHEMBL2036588,3.2,Fc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,"InChI=1S/C18H17FN6O3/c19-12-2-1-3-13(10-12)22-18-24-23-17(28-18)16(26)21-14-4-5-15(20-11-14)25-6-8-27-9-7-25/h1-5,10-11H,6-9H2,(H,21,26)(H,22,24)",[F][C][=C][C][=C][C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],"5-[(3-fluorophenyl)amino]-n-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide",large
+CHEMBL101468,2.1,CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3F)n2)cc1,"InChI=1S/C22H26FN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)",[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],1-dimethylamino-3-[4-[[4-[(2-fluoro-5-methylphenyl)amino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol,large
+CHEMBL1222381,2.54,O=C(NC1CC1)c2cc(on2)c3cccs3,"InChI=1S/C11H10N2O2S/c14-11(12-7-3-4-7)8-6-9(15-13-8)10-2-1-5-16-10/h1-2,5-7H,3-4H2,(H,12,14)",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][=C][Branch1][Branch1][O][N][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],"n-cyclopropyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide",large
+CHEMBL1399574,2.1,CCOc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,"InChI=1S/C19H23N5O2/c1-5-26-16-8-6-15(7-9-16)22-18(25)11-10-17-12(2)20-19-21-14(4)23-24(19)13(17)3/h6-9H,5,10-11H2,1-4H3,(H,22,25)",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Ring2][Ring1][#Branch1],"n-(4-ethoxyphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide",large
+CHEMBL139250,2.12,Nc1nc(N)nc(n1)c2ccc(Cl)cc2,"InChI=1S/C9H8ClN5/c10-6-3-1-5(2-4-6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)",[N][C][=N][C][Branch1][C][N][=N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"6-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine",large
+CHEMBL101779,1.5,COc1ccc(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)cc1,"InChI=1S/C22H27N5O3/c1-27(2)13-18(28)14-30-20-10-6-17(7-11-20)26-22-12-21(23-15-24-22)25-16-4-8-19(29-3)9-5-16/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=N][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],1-dimethylamino-3-[4-[[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]amino]phenoxy]propan-2-ol,medium
+CHEMBL1448843,1.6,O=C(CSc1ccccc1)N2CCN(CC2)C(=O)c3occc3,"InChI=1S/C17H18N2O3S/c20-16(13-23-14-5-2-1-3-6-14)18-8-10-19(11-9-18)17(21)15-7-4-12-22-15/h1-7,12H,8-11,13H2",[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1],1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phenylsulfanylethanone,medium
+CHEMBL26,-1.2,CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)",[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N],n-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide,very small
+CHEMBL262956,1.38,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cc(F)cc(F)c2)N)C(=O)C(F)(F)F,"InChI=1S/C18H17F5N4O3/c1-8(2)14(15(29)18(21,22)23)26-13(28)7-27-16(25-6-12(24)17(27)30)9-3-10(19)5-11(20)4-9/h3-6,8,14H,7,24H2,1-2H3,(H,26,28)",[C][C][Branch1][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Ring2][=C][N][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-[5-amino-2-(3,5-difluorophenyl)-6-oxopyrimidin-1-yl]-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",medium
+CHEMBL1418512,1.49,CC(C)N(C(C)C)c1nnc(N)s1,"InChI=1S/C8H16N4S/c1-5(2)12(6(3)4)8-11-10-7(9)13-8/h5-6H,1-4H3,(H2,9,10)",[C][C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1],"n,n-di(propan-2-yl)-1,3,4-thiadiazole-2,5-diamine",medium
+CHEMBL1351571,2.2,Nc1ccc(OCc2ccccc2)cc1,"InChI=1S/C13H13NO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2",[N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],4-(phenylmethoxy)aniline,large
+CHEMBL1089,-0.01,NNCCc1ccccc1,"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",[N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2-phenylethylhydrazine,small
+CHEMBL1274,1.74,CC1(C)NC(=O)N(C1=O)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-],"InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N+1][=Branch1][C][=O][O-1],"5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione",medium
+CHEMBL412119,1.9,NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c4cccc5ccccc45,"InChI=1S/C22H20N2O2S/c23-27(25,26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H2,23,25,26)",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][C][Branch1][=C][C][C][C][=C][C][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],"4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinoline-8-sulfonamide",medium
+CHEMBL1682938,3.17,CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4,"InChI=1S/C26H24N2O2S/c1-3-21(18-12-6-4-7-13-18)28-26(29)23-20-16-10-11-17-22(20)27-24(25(23)31(2)30)19-14-8-5-9-15-19/h4-17,21H,3H2,1-2H3,(H,28,29)/t21-,31?/m0/s1",[C][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3-methylsulfinyl-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide,large
+CHEMBL1517664,3.35,Cc1ccnc(NCc2ccccc2O)c1,"InChI=1S/C13H14N2O/c1-10-6-7-14-13(8-10)15-9-11-4-2-3-5-12(11)16/h2-8,16H,9H2,1H3,(H,14,15)",[C][C][=C][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring1][#C],2-[[(4-methylpyridin-2-yl)amino]methyl]phenol,very large
+CHEMBL1807820,3.12,O[C@@H](CNCCCSCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34,"InChI=1S/C26H30N2O4S2/c29-22-10-9-21(25-24(22)28-26(31)34-25)23(30)17-27-12-4-15-33-16-14-32-13-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-3,5-10,23,27,29-30H,4,11-17H2,(H,28,31)/t23-/m0/s1",[O][C@@H1][Branch2][Ring1][#Branch2][C][N][C][C][C][S][C][C][O][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"4-hydroxy-7-[(1r)-1-hydroxy-2-[3-[2-(2-naphthalen-1-ylethoxy)ethylsulfanyl]propylamino]ethyl]-3h-1,3-benzothiazol-2-one",large
+CHEMBL1739708,2.19,COc1ccc(cc1)c2nc(N)s[n+]2c3ccccc3,"InChI=1S/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-17-15(16)20-18(14)12-5-3-2-4-6-12/h2-10,16H,1H3/p+1",[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][=C][Branch1][C][N][S][N+1][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],"3-(4-methoxyphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine",large
+CHEMBL139557,2.08,CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2cccnc2)C(F)(F)F,"InChI=1S/C15H13F3N2O4S/c1-14(22,15(16,17)18)13(21)20-10-4-6-11(7-5-10)25(23,24)12-3-2-8-19-9-12/h2-9,22H,1H3,(H,20,21)",[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"3,3,3-trifluoro-2-hydroxy-2-methyl-n-(4-pyridin-3-ylsulfonylphenyl)propanamide",medium
+CHEMBL685,2.9,COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3,"InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)",[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],methyl n-[6-(benzoyl)-1h-benzimidazol-2-yl]carbamate,large
+CHEMBL179190,3.54,Fc1cc(ccc1C2=CCS(=O)(=O)CC2)N3C[C@H](Cn4nncc4F)OC3=O,"InChI=1S/C17H16F2N4O4S/c18-15-7-12(1-2-14(15)11-3-5-28(25,26)6-4-11)22-9-13(27-17(22)24)10-23-16(19)8-20-21-23/h1-3,7-8,13H,4-6,9-10H2/t13-/m1/s1",[F][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][C][C@H1][Branch1][#Branch2][C][N][N][=N][C][=C][Ring1][Branch1][F][O][C][Ring1][N][=O],"(5r)-3-[4-(1,1-dioxo-3,6-dihydro-2h-thiopyran-4-yl)-3-fluorophenyl]-5-[(5-fluorotriazol-1-yl)methyl]-1,3-oxazolidin-2-one",very large
+CHEMBL205742,1.65,CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5CC[C@@H](O)C5,"InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-8-10-27-19-7-5-4-6-18(16)19/h4-8,10,15,17,31H,9,11-14H2,1-3H3/t17-/m1/s1",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][S][C][Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],"5-[(3r)-3-hydroxypyrrolidine-1-carbonyl]-3-methyl-1-(2-methylpropyl)-6-(quinolin-4-ylmethyl)thieno[3,2-e]pyrimidine-2,4-dione",medium
+CHEMBL153064,0.87,CC(=O)C1=Cc2ccc(O)cc2OC1=O,"InChI=1S/C11H8O4/c1-6(12)9-4-7-2-3-8(13)5-10(7)15-11(9)14/h2-5,13H,1H3",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],3-acetyl-7-hydroxychromen-2-one,small
+CHEMBL75821,2.14,C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCCN2CCOCC2)C(F)(F)F,"InChI=1S/C16H21ClF3N3O5S/c1-15(25,16(18,19)20)14(24)22-13-3-2-11(10-12(13)17)29(26,27)21-4-5-23-6-8-28-9-7-23/h2-3,10,21,25H,4-9H2,1H3,(H,22,24)/t15-/m1/s1",[C][C@@][Branch1][C][O][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],"(2r)-n-[2-chloro-4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide",large
+CHEMBL50149,2.6,[O-][N+](=O)c1cccc2C(=O)C(=O)c3ccccc3c12,InChI=1S/C14H7NO4/c16-13-9-5-2-1-4-8(9)12-10(14(13)17)6-3-7-11(12)15(18)19/h1-7H,[O-1][N+1][=Branch1][C][=O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=Ring1][N],"4-nitrophenanthrene-9,10-dione",large
+CHEMBL1934123,2.96,CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)c6ccccc16,"InChI=1S/C28H29N3O/c1-19(32)29-27-17-28(24-8-4-2-7-22(24)27)12-14-31(15-13-28)18-20-10-11-26-23(16-20)21-6-3-5-9-25(21)30-26/h2-11,16,27,30H,12-15,17-18H2,1H3,(H,29,32)/t27-/m1/s1",[C][C][=Branch1][C][=O][N][C@@H1][C][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1],"n-[(1r)-1'-(9h-carbazol-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide",large
+CHEMBL512607,0.58,CC(C)(C)C(=O)N[C@H]1CCCCNC1=O,"InChI=1S/C11H20N2O2/c1-11(2,3)10(15)13-8-6-4-5-7-12-9(8)14/h8H,4-7H2,1-3H3,(H,12,14)(H,13,15)/t8-/m0/s1",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O],"2,2-dimethyl-n-[(3s)-2-oxoazepan-3-yl]propanamide",small
+CHEMBL1527495,1.7,O=S(=O)(Nc1cccc2[nH]ncc12)c3cccs3,"InChI=1S/C11H9N3O2S2/c15-18(16,11-5-2-6-17-11)14-10-4-1-3-9-8(10)7-12-13-9/h1-7,14H,(H,12,13)",[O][=S][=Branch1][C][=O][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],n-(1h-indazol-4-yl)thiophene-2-sulfonamide,medium
+CHEMBL452273,0.87,COCCNCc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2,"InChI=1S/C16H20N4O3S/c1-23-7-6-19-9-10-2-4-11(5-3-10)13-8-12(14(17)21)15(24-13)20-16(18)22/h2-5,8,19H,6-7,9H2,1H3,(H2,17,21)(H3,18,20,22)",[C][O][C][C][N][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][N][S][Ring1][N],2-(carbamoylamino)-5-[4-[(2-methoxyethylamino)methyl]phenyl]thiophene-3-carboxamide,small
+CHEMBL243001,2.4,CC(C)N1CCC[C@H](CN2C(=Nc3ccc(Oc4ccc(F)cc4)cc3C2=O)C)C1,"InChI=1S/C24H28FN3O2/c1-16(2)27-12-4-5-18(14-27)15-28-17(3)26-23-11-10-21(13-22(23)24(28)29)30-20-8-6-19(25)7-9-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1",[C][C][Branch1][C][C][N][C][C][C][C@H1][Branch2][Ring2][Ring2][C][N][C][=Branch2][Ring1][=N][=N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][O],6-(4-fluorophenoxy)-2-methyl-3-[[(3s)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one,large
+CHEMBL594707,0.52,Nc1ccc2cn[nH]c2c1,"InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)",[N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],1h-indazol-6-amine,small
+CHEMBL1609717,3.1,Fc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1,"InChI=1S/C16H15BrFNO3S/c17-13-3-7-15(8-4-13)23(21,22)10-9-16(20)19-11-12-1-5-14(18)6-2-12/h1-8H,9-11H2,(H,19,20)",[F][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],3-(4-bromophenyl)sulfonyl-n-[(4-fluorophenyl)methyl]propanamide,large
+CHEMBL238087,0.62,CC1(CC(=O)NC(=N1)N)c2ccccc2,"InChI=1S/C11H13N3O/c1-11(8-5-3-2-4-6-8)7-9(15)13-10(12)14-11/h2-6H,7H2,1H3,(H3,12,13,14,15)",[C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],"2-amino-6-methyl-6-phenyl-3,5-dihydropyrimidin-4-one",small
+CHEMBL319165,3.4,CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3ccccc3[nH]2,"InChI=1S/C20H21N3O2/c1-23(2)20(25)18(12-14-8-4-3-5-9-14)22-19(24)17-13-15-10-6-7-11-16(15)21-17/h3-11,13,18,21H,12H2,1-2H3,(H,22,24)/t18-/m0/s1",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],n-[(2s)-1-dimethylamino-1-oxo-3-phenylpropan-2-yl]-1h-indole-2-carboxamide,very large
+CHEMBL255170,3.4,Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2Cl)cn1,"InChI=1S/C24H26ClN7O3/c1-15-2-4-18(13-26-15)35-20-5-3-16(12-19(20)25)29-22-21-23(28-14-27-22)30-31-24(21)34-11-10-32-8-6-17(33)7-9-32/h2-5,12-14,17,33H,6-11H2,1H3,(H2,27,28,29,30,31)",[C][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][C][=N][C][NH1][N][=C][Branch1][#C][O][C][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=Ring1][#C][C][=C][Ring2][Ring1][#Branch2][Cl][C][=N][Ring2][Ring2][C],"1-[2-[[4-[[3-chloro-4-(6-methylpyridin-3-yl)oxyphenyl]amino]-1h-pyrazolo[4,5-e]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol",very large
+CHEMBL1072,-0.3,CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O,"InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)",[C][C][C][C][N][C][=C][C][=Branch2][Ring1][=Branch2][=C][C][=Branch1][=N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][O],3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid,small
+CHEMBL32066,1.68,CNC(=O)c1cccc(c1c2ccc(CC(C)C)cc2)S(=O)(=O)Nc3ncc(C)nc3OC,"InChI=1S/C24H28N4O4S/c1-15(2)13-17-9-11-18(12-10-17)21-19(23(29)25-4)7-6-8-20(21)33(30,31)28-22-24(32-5)27-16(3)14-26-22/h6-12,14-15H,13H2,1-5H3,(H,25,29)(H,26,28)",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch2][Ring1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][O][C],3-[(3-methoxy-5-methylpyrazin-2-yl)sulfamoyl]-n-methyl-2-[4-(2-methylpropyl)phenyl]benzamide,medium
+CHEMBL14130,1.5,Oc1ccc(cc1)[N+](=O)[O-],"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],4-nitrophenol,medium
+CHEMBL187368,3.8,Oc1cccc2Oc3ccccc3C(=O)c12,"InChI=1S/C13H8O3/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7,14H",[O][C][=C][C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C][=Ring1][O],1-hydroxyxanthen-9-one,very large
+CHEMBL216053,3.61,COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C,"InChI=1S/C29H35F2N7O4/c1-18(2)16-38(9-10-39)8-5-11-42-25-15-23-20(14-24(25)41-3)29(33-17-32-23)35-26-12-19(36-37-26)13-27(40)34-22-7-4-6-21(30)28(22)31/h4,6-7,12,14-15,17-18,39H,5,8-11,13,16H2,1-3H3,(H,34,40)(H2,32,33,35,36,37)",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][N][=C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][C][C],"n-(2,3-difluorophenyl)-2-[5-[[7-[3-(2-hydroxyethyl-(2-methylpropyl)amino)propoxy]-6-methoxyquinazolin-4-yl]amino]-2h-pyrazol-3-yl]acetamide",very large
+CHEMBL169186,2.05,COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5,"InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)",[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][O][C][O][C][Ring1][#Branch2][=Ring1][Branch1][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1],"n-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine",medium
+CHEMBL335759,3.6,C(Cn1c2CCCCc2c3c(nc(nc13)N4CCCC4)N5CCCC5)N6CCOCC6,InChI=1S/C24H36N6O/c1-2-8-20-19(7-1)21-22(28-9-3-4-10-28)25-24(29-11-5-6-12-29)26-23(21)30(20)14-13-27-15-17-31-18-16-27/h1-18H2,[C][Branch2][Ring2][Branch2][C][N][C][C][C][C][C][C][=Ring1][=Branch1][C][=C][Branch2][Ring1][C][N][=C][Branch1][#Branch1][N][=C][Ring1][=N][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],"9-(2-morpholin-4-ylethyl)-2,4-dipyrrolidin-1-yl-5,6,7,8-tetrahydropyrimido[6,5-b]indole",very large
+CHEMBL11084,0.68,CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)N)C(=O)C(F)(F)F,"InChI=1S/C16H17F3N4O3S/c1-8(2)12(13(25)16(17,18)19)22-11(24)7-23-14(10-4-3-5-27-10)21-6-9(20)15(23)26/h3-6,8,12H,7,20H2,1-2H3,(H,22,24)",[C][C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][=N][=C][N][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],"2-(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1-yl)-n-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide",small
+CHEMBL1605804,0.31,Cc1ccnc2nc(nn12)C(=O)Nc3nccs3,"InChI=1S/C10H8N6OS/c1-6-2-3-11-9-13-7(15-16(6)9)8(17)14-10-12-4-5-18-10/h2-5H,1H3,(H,12,14,17)",[C][C][=C][C][=N][C][=N][C][=Branch1][#Branch1][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],"7-methyl-n-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide",small
+CHEMBL1477036,2.93,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,"InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)",[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O],"1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid",large
+CHEMBL315157,3.04,CN1CCCC1CCOC(C)(c2ccccc2)c3ccc(Cl)cc3,"InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3",[C][N][C][C][C][C][Ring1][Branch1][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine,large
+CHEMBL235763,1.46,NC1=NC(CC(=O)N1)c2ccc(Cl)c(Cl)c2,"InChI=1S/C10H9Cl2N3O/c11-6-2-1-5(3-7(6)12)8-4-9(16)15-10(13)14-8/h1-3,8H,4H2,(H3,13,14,15,16)",[N][C][=N][C][Branch1][=Branch2][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],"2-amino-6-(3,4-dichlorophenyl)-5,6-dihydro-3h-pyrimidin-4-one",medium
+CHEMBL1623092,2.69,NCC(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,"InChI=1S/C14H13Cl2NO/c15-12-5-1-10(2-6-12)14(18,9-17)11-3-7-13(16)8-4-11/h1-8,18H,9,17H2",[N][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],"2-amino-1,1-bis(4-chlorophenyl)ethanol",large
+CHEMBL438,-0.51,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",[C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring1][P],4-amino-n-(4-methylpyrimidin-2-yl)benzenesulfonamide,very small
+CHEMBL1807832,0.83,O[C@@H](CNCCOCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23,"InChI=1S/C22H28ClN3O4S/c23-16-4-1-3-15(13-16)7-9-24-8-2-11-30-12-10-25-14-19(28)17-5-6-18(27)20-21(17)31-22(29)26-20/h1,3-6,13,19,24-25,27-28H,2,7-12,14H2,(H,26,29)/t19-/m0/s1",[O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][C][O][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1],"7-[(1r)-2-[2-[3-[2-(3-chlorophenyl)ethylamino]propoxy]ethylamino]-1-hydroxyethyl]-4-hydroxy-3h-1,3-benzothiazol-2-one",small
+CHEMBL134908,2.41,CN1CCC[C@@H]([C@H]1C(=O)Nc2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO,"InChI=1S/C25H28N4O4/c1-16-14-17(20-6-3-4-8-22(20)26-16)15-33-19-11-9-18(10-12-19)27-25(31)23-21(24(30)28-32)7-5-13-29(23)2/h3-4,6,8-12,14,21,23,32H,5,7,13,15H2,1-2H3,(H,27,31)(H,28,30)/t21-,23-/m0/s1",[C][N][C][C][C][C@@H1][Branch2][Ring2][Branch2][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][O],"(2s,3s)-n'-hydroxy-1-methyl-n-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-2,3-dicarboxamide",large
+CHEMBL36643,2.43,COC(=O)COc1ccc(cn1)C(=O)Nc2ccc(F)cc2,"InChI=1S/C15H13FN2O4/c1-21-14(19)9-22-13-7-2-10(8-17-13)15(20)18-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H,18,20)",[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],methyl 2-[5-[(4-fluorophenyl)carbamoyl]pyridin-2-yl]oxyacetate,large
+CHEMBL2036733,3.42,Cc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1,"InChI=1S/C19H20N6O3/c1-13-3-2-4-14(11-13)22-19-24-23-18(28-19)17(26)21-15-5-6-16(20-12-15)25-7-9-27-10-8-25/h2-6,11-12H,7-10H2,1H3,(H,21,26)(H,22,24)",[C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],"5-[(3-methylphenyl)amino]-n-(6-morpholin-4-ylpyridin-3-yl)-1,3,4-oxadiazole-2-carboxamide",very large
+CHEMBL199147,3.21,CCN(C1CCN(CCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C,"InChI=1S/C31H36F2N2O3S/c1-3-35(31(36)22-23-4-14-29(15-5-23)39(2,37)38)28-16-19-34(20-17-28)21-18-30(24-6-10-26(32)11-7-24)25-8-12-27(33)13-9-25/h4-15,28,30H,3,16-22H2,1-2H3",[C][C][N][Branch2][Ring2][Branch2][C][C][C][N][Branch2][Ring1][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C],"n-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-n-ethyl-2-(4-methylsulfonylphenyl)acetamide",large
+CHEMBL15932,2.1,COc1cccc2[nH]ncc12,"InChI=1S/C8H8N2O/c1-11-8-4-2-3-7-6(8)5-9-10-7/h2-5H,1H3,(H,9,10)",[C][O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],4-methoxy-1h-indazole,large
+CHEMBL558748,2.65,Clc1ccc2ncccc2c1C(=O)NCC3CCCCC3,"InChI=1S/C17H19ClN2O/c18-14-8-9-15-13(7-4-10-19-15)16(14)17(21)20-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,20,21)",[Cl][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],6-chloro-n-(cyclohexylmethyl)quinoline-5-carboxamide,large