smiles,score
C/C=C(\NC(=O)CCCCC(=O)OCC)C(=O)O,4.896234907030647e-05
CCN(CC)c1nc2ccccc2n2cnnc12,0.4156047072968167
CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1,0.1318427602989055
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Br)c(=O)nc1SCc1ccc(F)cc1,0.1315022499689663
Cc1cc(F)c([C@@H]([NH3+])[C@H]2Cc3ccccc3O2)cc1F,0.408248290463863
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O,0.3401506715249037
CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1,0.1264680585644226
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1,0.4098035276784595
CC(C)Oc1ccccc1N1CCN(CCN(C)C(=O)CN2CCCCC2=O)CC1,0.4170288281141495
CC(=O)c1ccccn1,0.0070000113665498
CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)C3=O,0.4273273869671518
CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1,0.4629100498862757
Cn1cc(C2=C(c3cn(CCCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0077706674759927
C/C=C(\NC(=O)C1CCC1C)C(=O)O,0.0053622699982844
CCCCc1nc2cnn(Cc3ccc(-c4ccccc4C(=O)OC)cc3)cc-2n1,0.1776071905578631
CCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O,0.4294149078927831
C#CCN(C)C(C)Cc1ccccc1,0.0070584121700109
COc1ccc(CCNCC(O)COC(=O)c2cccc(C)c2)cc1OC,0.1779072614037312
O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3ccccc32)CC1,0.0066530015835313
CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccc(C#N)cc3)ccc2O1,0.1331675217081889
C/C=C(\NC(=O)CC(C)CCCC(C)(C)O)C(=O)O,4.185835118051127e-05
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C,4.496308182469528e-05
Cc1ccc(-n2ccnc2SCC(=O)N(CC(N)=O)C(C)C)cc1C,0.15973111408521
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1,0.1447589051843968
Cn1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(=O)c2cccn21,0.1549051890517038
CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@H]1C,0.3506434366591383
CCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.1616592399659864
CN(C)c1ncnc2c1ncn2Cc1cccc(F)c1,0.3550358012483631
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NS(C)(=O)=O,0.4213250442347431
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,0.1311626383524264
O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1,0.3687817782917155
COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c(C)[nH]3)cc2)cc1OC,0.4225771273642583
NC(=O)C[C@H](NC(=O)c1ccccc1Br)C(=O)O,0.0079936001532477
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cl)c(=O)nc1SCc1ccc(F)cc1,0.1409955996458841
COCCOC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.0094978122615314
NNC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,0.1420359240202635
CC(=O)N[C@H](C)C(=O)Nc1ccc(Sc2nncs2)c(Cl)c1,0.1558555365498389
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N(C)CC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0049202279673503
CN1CCC(Oc2cccnc2)C1,0.1135300603098717
Oc1ccc2c(c1CCCSc1ccccc1)CCO2,0.3905667329424716
COc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1,0.4232073695151589
COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC,0.1521494539691313
CC(=O)c1cc2c3ccccc3nc-2c[nH]1,0.4406526492392317
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4,0.0057697646787664
COc1ccc(CNC(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)cc1OC,0.4388537257362555
Cc1cc(C)c(-n2c(C)c(C)c3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(C)c1,0.1385514131148263
CC(C)NS(=O)(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2,0.383779652542219
CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccsc2)CCCC1,0.1169854283218959
CCCCN(C)C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1,0.4315169713368457
CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2,0.0068069535853865
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O,0.1343305789146624
COc1ccc2[nH]c(C(=O)c3cc4ccccc4o3)cc2c1,0.1624158586448373
C/C=C(\NC(=O)C1C(C)C1(C)C)C(=O)O,0.0056794385209898
CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O,0.1396332913724803
CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cnccn4)CC3)CC2)cc1,0.1197504173778013
CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1ccc(=O)nc1SCc1ccc(F)cc1,0.141492092758247
O=C(NC[C@@H]1CCC[NH+](Cc2ccccc2F)C1)c1nc[nH]n1,0.4016096644512494
CC12N[C@H](Cc3ccccc31)c1ccccc12,0.1543016040546841
COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccc2c(c1)OCO2,4.246822615705177e-05
O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1,0.4381780460041329
COc1ccccc1NC(=O)NNc1nc2ccccc2c(=O)n1-c1cccc(OC(C)C)c1,0.1541918199041404
COc1ccc([C@@](C)([NH3+])Cc2[nH+]ccn2C)cc1,0.1346300900533035
CC(C)Cn1cc[nH+]c1CN[C@@H](c1ccccc1)C(C)C,0.1390453591132932
O=C1c2ccccc2CCCN1CCN1CCC(N2C(=O)Cc3cc(F)ccc32)CC1,0.0069463280858586
CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(C)cc2)n1,0.4934351637951689
O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1,0.1629758581963881
CCN(CC)c1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(=O)O)c(=O)c1=O,0.4185480638490934
C/C=C(\NC(=O)CCCCCBr)C(=O)O,3.975512037649271e-05
CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)C(=O)O)cc2)c1,0.4056562116192928
C/C=C(\NC(=O)CCC)C(=O)O,4.1558526262014006e-05
CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1c(Br)cc(N(C)C)cc1OC,0.4140393356054125
Cc1cc2ncn(C[C@H]3CC3(Cl)Cl)c2cc1C,0.3437758254761643
COc1ccc2[nH]c3c(c2c1)C(CN(C)C)CCC3,0.3991140631426436
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C,0.1132851192255833
O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,0.1274371766337968
O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2,0.0949860632712724
COc1ccc(-c2nc(SCCCCCN(CCCCCO)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1,0.3969581307590985
O=C(O)COc1cccc(CCC/C=N/OC(c2ccccc2)c2ccccc2)c1,0.4024572411895648
CC(C)(C)NCC(O)COC(=O)CCCc1ccccc1,0.0082999787229491
CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,5.163791672976111e-12
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc([N+](=O)[O-])c2)cc1,0.0064125833605335
O=C(O)Cc1cc(=O)oc2cc(Cl)ccc12,0.1537882511659768
CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c1,0.1417110079372599
COC(=O)C1=NN2C(=O)Nc3cc(Cl)ccc3C2C1,0.5
CC1(C)N=C(N)N=C(N)N1c1ccc(I)cc1,0.1264680585644226
CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.0072695840555568
COc1ccc(CCNCC(O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC,0.4256282653793743
C[C@@H](NC(=O)c1ccccc1Br)C(=O)O,0.0080646557742168
CC(c1ccccc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O,0.3979112128771107
CN1C(=O)CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21,0.3995796110241593
CCN1CCN2CC(c3ccccc3)c3ccccc3C2C1,0.1445871718239973
COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2)CC1,0.1455160068910318
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,0.0970290080288812
CCN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c(OC)cccc21,0.1607088800568424
COC(=O)CCN(Cc1cnc2ncccn12)C1CCOCC1,0.3779644730092272
CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,0.1100889531391717
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCN)c(=O)nc1SCc1ccc(F)cc1,0.1386649333412566
COc1ccc(CCCN2CCC(CNC(c3ccccc3)c3ccccc3)CC2)cc1,0.1408870997455167
CC(C)CN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CC1,0.1343305789146624
CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,0.1277380912832894
O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,0.1345443110767371
CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1,0.1436327906230557
COCCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1,0.4123930494211612
COc1cccc2c1C[C@H]1CCN(CC3CC3)[C@H]1C2,0.1267151471592805
C[C@H]1CN(CC(=O)Nc2nc(-c3ccccc3Cl)cs2)CCO1,0.4490887131390719
CCCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1,0.1565258860372034
CCOc1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1,0.1517109245640437
C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C,0.115808482612759
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(O)cc4O)cn(C4CC4)c3c2F)cc(C)n1,0.0063447234256743
CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O,0.408248290463863
ClCCc1nc2cccnc2n1CCn1cccn1,0.3565370164061463
COC(=O)CNP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1,0.4596385597769217
CCC1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2CC,0.1384968545724019
CCCCCCCN(CCCCCSc1nc(C2CCCCC2)c(C2CCCCC2)[nH]1)C(=O)Nc1ccc(F)cc1F,0.129697088015032
CC1(C)CC1C(=O)N/C(=C\C1CC1)C(=O)O,0.1057093795639427
COc1ccc(S(=O)(=O)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1,0.4118138454142281
CC(=O)Nc1ccc(C(=O)OCC(O)CNC(C)C)cc1,0.008117539329536
CNC(=O)c1ccc(O[C@@H]2CCC[C@H]([NH3+])C2)nn1,0.1183224480567079
CCCCCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)C(=O)N1Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,5.082467036596316e-12
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(SC)c(=O)nc1SCc1ccc(F)cc1,0.1335904598998619
CN(O)C(=O)c1ccc2c(c1)Nc1ccccc1O2,0.4369314487526515
O=C(CN1CCCCC1=O)NCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1,0.3475706678180953
O=C(/C=C\N(O)c1ccccc1)c1ccc(F)cc1,0.1372197390980518
CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(C(C)O)cnc32)CC1,0.1370004630365567
CCC(C)CC(=O)Oc1ccc(C(=O)c2ccc(OC(=O)CC(C)CC)cc2OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1,0.1506195915271387
CN(C)S(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2,0.3098386676965933
CN(C)N1C(N)=C(C#N)[C@@H](c2cccs2)C2=C1CCCC2=O,0.3748277841470601
C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1,0.3765515167624735
CC1=CC(C)(C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21,0.3651483716701107
CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,0.3914406806294063
CC(C)C(=O)NCCNCC(O)COC(=O)c1ccccc1F,0.0089529205959812
COc1ccccc1Cc1c(CCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1,0.1511219012789953
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cccc(OC(F)F)c1,0.385275875185561
CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC,0.3592106040535498
COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1,0.007796699935766
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,0.1538950115059199
COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC,0.382080359950435
CC12NC(C3CCCCC31)[C@H](O)c1ccccc12,0.1433246755940117
CN(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N(C)C)cc3)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(=O)N2Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1,8.318997180643727e-17
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(-c3ccccc3)cc2)cc1,4.416084615543984e-05
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1,0.0062617822979601
CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(-c2ccccc2)cc1)C[C@H](C)C(=O)O)C(=O)Nc1ccccc1,0.4146981098256823
CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cnnc5ccccc45)CC3)CC2)cc1,0.0068562017180854
NC(=O)c1cc(-c2ccc(F)c(Cl)c2)nnc1Cl,0.1550209627517602
CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O,0.1408870997455167
CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1,0.1407308189433995
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc([N+](=O)[O-])cc2)c1,0.1517109245640437
CCN(CC)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.0063960985431337
C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C,0.3387537429470791
CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.1527536236020406