clearance_train.csv

smiles,selfies,target
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][F][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P],4.2510633701550695
CC(C)CCOc1ccc(N)cc1,[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],5.017279836814924
COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O,[C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][N][C][=Branch1][C][=N][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O],4.934761661517082
C=CC(=O)Nc1ccccc1,[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.507357577490546
C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1,[C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][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],1.3862943611198906
C=CC(=O)Nc1ccc(C)cc1,[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.478472532942134
C[C@@H](C(N)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1,[C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][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],1.3862943611198906
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,[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][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C],2.0693912058263346
C=CC(=O)Nc1ccc(F)cc1,[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.6640743351949654
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,[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],5.017279836814924
CCOc1ccc(NC(C)=O)cc1,[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],3.329343277894172
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,[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],4.296468746312235
C=CCc1ccccc1OCC(O)CNC(C)C,[C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C],5.017279836814924
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,[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],2.0294631718735947
CC(=O)Nc1ccc(O)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],2.468099531471619
CCC(NC(=O)Nc1cc(Cl)ccc1Cl)(C(F)(F)F)C(F)(F)F,[C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],3.1742967814702334
C=CC(=O)Nc1ccc(OC)cc1,[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.7764323511217976
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,[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],3.2627013044082305
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,[O][=C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][Cl],4.2510633701550695
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2],2.5649493574615367
Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1,[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring2][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C@@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2],2.453587966530573
Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1,[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2],1.3862943611198906
Cc1c(Cl)ccc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)c1Cl,[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][#C][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][P][Cl],2.6932749155200555
O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3)CC2)CC1,[O][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1],1.3862943611198906
Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl,[C][C][=C][C][Branch2][Branch1][C][O][C][C][C][N][Branch2][Ring2][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C@@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][P][Cl],1.3862943611198906
Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(C#N)c1Cl,[C][C][=C][Branch2][Ring2][#C][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][#N][=C][Ring2][Ring2][C][Cl],1.3862943611198906
N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring2][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][P],1.3862943611198906
Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1,[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2],1.3862943611198906
Cc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl,[C][C][=C][Branch2][Branch1][C][O][C][C][C][N][Branch2][Ring2][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C@@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][Ring2][Ring2][C][Cl],1.3862943611198906
Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl,[C][C][=C][C][Branch2][Ring2][#C][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][S][Cl],1.5830939370944985
O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][N][C][N][C][C][C][Branch1][P][O][C][=C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][Ring1][S][C][C][Ring2][Ring1][#Branch1],3.367295829986474
Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][P],1.3862943611198906
Cc1cccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[C][C][=C][C][=C][C][Branch2][Ring2][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][P],1.3862943611198906
O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)CC1,[O][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][=Branch2][C][N][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1],1.3862943611198906
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C)c(C)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],3.9512437185814275
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],2.5764217586237734
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Branch1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][C],2.987700101856727
CCC(CC)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.673458756332591
Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C,[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C],1.9459101490553132
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],2.1972245773362196
CCC(CC)NC(=O)c1cnn(-c2ccccc2Cl)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.04305126783455
CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.8899818745512658
CCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.9079933592459843
Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C,[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C],1.7934247485471162
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCC(C)(C)C)c(C)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],2.9444389791664403
CNC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,[C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.174387269895637
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],2.0794415416798357
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1,[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],1.3862943611198906
C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1,[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],2.1377104498038118
CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1,[C][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],2.3978952727983707
O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],1.3862943611198906
CC1CN(S(=O)(=O)c2ccccc2)CCN1Cc1cc(Cl)ccc1OCC(=O)O,[C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O],2.0794415416798357
C[C@H]1CN(Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)CCN1S(=O)(=O)c1ccccc1,[C][C@H1][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8903717578961645
O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],1.3862943611198906
O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S],1.3862943611198906
CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1,[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],1.6094379124341003
O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2)CC1,[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],5.017279836814924
CCC(C)(CC)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Br)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1,[C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C],4.2510633701550695
Cc1cn([C@H]2CCCN([C@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C][C][N][Branch2][Ring2][#Branch1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring1][=O],2.3145136638593193
Cc1cn([C@H]2CCCN([C@@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Branch1][=Branch1][C@H1][C][C][C][N][Branch2][Ring2][#Branch2][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][=N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring2][=O],1.3862943611198906
Cc1cn([C@H]2CCCN([C@@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C][C][N][Branch2][Ring2][#Branch1][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring1][=O],2.3561258599220753
CCCCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Br)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1,[C][C][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C],3.4404180948154366
Cc1cn([C@H]2CCCN([C@H](C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][=C][C@H1][C][C][C][N][Branch2][Ring2][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][S][=O],1.4793292270870801
CCC(C)(C)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1,[C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C],4.7748285688286485
CCCC(C)(C)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1,[C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C],3.9793077522337423
CCC(CC)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1,[C][C][C][Branch1][Ring1][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C],3.6192613872330663
Cc1cn([C@H]2CCCN([C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Branch1][=Branch1][C@H1][C][C][C][N][Branch2][Ring2][#Branch2][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][=N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring2][=O],3.9116229254068062
COCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1,[C][O][C][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.3862943611198906
COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1,[C][O][C][C][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.388762789235098
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)C)cc1,[C][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N],2.3978952727983707
CCC(CC)NC(=O)c1cnn(C)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.332204510175204
CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.108740442505833
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)(C)C)cc1,[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N],3.9889840465642745
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2CC(F)(F)F)cc1,[C][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=C],2.9444389791664403
CCn1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.8718021769015913
CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.772588722239781
C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc1ccccc1,[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],3.044522437723423
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1,[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],1.3862943611198906
C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1,[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],1.3862943611198906
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1,[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],1.6094379124341003
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1,[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][Branch1][C][F][C][=C][Ring1][#Branch1],1.3862943611198906
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1Cl,[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],2.6390573296152584
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1cccc(Cl)c1,[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],2.5649493574615367
C[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O,[C][C@H1][Branch2][Ring2][O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Ring1][P][C][=Branch1][C][=O][O],1.3862943611198906
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1,[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][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.3862943611198906
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1],1.6094379124341003
N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][C],1.791759469228055
CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1,[C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][#N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],4.5217885770490405
N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch1],1.3862943611198906
Nc1ccc(-c2ccccc2Cl)cc1,[N][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N],4.820523471827238
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,[O][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O],2.418588768750352
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring2][Ring1][Ring1],1.6563214983329508
C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O,[C][C@@][Branch2][Ring1][Branch2][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][Branch1][#Branch1][C][=Branch1][C][=O][N][O][S][Branch1][C][C][=Branch1][C][=O][=O],1.3862943611198906
CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,[C][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][NH1][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],4.68213122712422
CC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,[C][C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][NH1][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],4.605170185988092
CN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,[C][N][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][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],3.784189633918261
CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,[C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][NH1][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],4.912654885736052
CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,[C][C][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][NH1][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],5.017279836814924
CCCCN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,[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][NH1][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],5.017279836814924
CC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][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][Branch1][Ring2][C][C][N][N][C][Ring2][Branch1][Ring2][=O][C@@H1][Branch1][C][C][O],1.3862943611198906
CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][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][Branch1][Ring2][C][C][N][N][C][Ring2][Branch1][C][=O][C@@H1][Branch1][C][C][O],1.3862943611198906
CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][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][Branch1][Ring2][C][C][N][N][C][Ring2][Branch1][Ring2][=O][C@@H1][Branch1][C][C][O],1.3862943611198906
CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O,[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][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][Branch1][Ring2][C][C][N][N][C][Ring2][Branch1][Ring2][=O],1.3862943611198906
CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][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][Branch1][Ring2][C][C][N][N][C][Ring2][Branch1][Ring2][=O][C@@H1][Branch1][C][C][O],1.3862943611198906
CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,[C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][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][Branch1][Ring2][C][C][N][N][C][Ring2][Branch1][C][=O][C@@H1][Branch1][C][C][O],1.3862943611198906
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)c(C)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S],2.8903717578961645
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N(C)C3CCCCC3)c(C)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S],3.091042453358316
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)cnn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],1.791759469228055
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)cnn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],3.332204510175204
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)c(C)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],2.5649493574615367
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N(C)C3CCCCC3)cnn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],3.900759813149435
CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1,[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][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][=C],2.1972245773362196
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][O][C@@H1][Branch1][C][O][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C],2.0794415416798357
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][S][Ring2][Ring1][=N],2.302585092994046
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3Cl)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][N][C@@H1][Branch1][C][O][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][N][S][Ring2][Ring1][#C],3.017493765335504
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(C(F)(F)F)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring2][C][C@@H1][Branch1][C][O][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P],1.9459101490553132
O=C(O)COc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],1.3862943611198906
O=C(O)Cc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[O][=C][Branch1][C][O][C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],1.3862943611198906
O=C(O)Cc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1],1.3862943611198906
O=C(O)COc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1],1.3862943611198906
O=C(O)Cc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],2.302585092994046
C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],3.091042453358316
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],4.001863709427935
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],4.007333185232471
C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],3.104586678466073
COc1ccc(N(C(=O)c2occc2Cl)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][Cl][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],4.0943445622221
COc1ccc(N(C(=O)c2occc2CO)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch1][=C][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][O][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][P],2.1972245773362196
COCc1ccoc1C(=O)N(c1ccc(OC)cc1OC)C(C(=O)NC[C@@H](C)O)c1ccccc1F,[C][O][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.56953269648137
COc1ccc(N(C(=O)c2occc2C)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],4.477336814478207
CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12,[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][C][Ring1][Branch2],1.3862943611198906
CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][C][Ring1][Branch2],2.72785282839839
N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)C(F)(F)F)c2c1,[N][#C][C][=C][C][=C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],2.379546134130174
N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(N)(=O)=O)c2c1,[N][#C][C][=C][C][=C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][P][C][C][C][C][=Branch1][C][=O][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],3.0252910757955354
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,[C][C][N][C][=Branch1][C][=O][C][C@@H1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],2.418588768750352
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1],5.017279836814924
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C],3.7764323511217976
CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,[C][C][N][C][=Branch1][C][=O][C][C@H1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],1.9892432737616872
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][=N][C@H1][C][C][C][N][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#C][=O],4.501253072568319
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][S][C@H1][C][C][C][N][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][S][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][S][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][S][=O],4.319219946381069
Cc1cc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2O)ccc1Cl,[C][C][=C][C][Branch2][Ring2][#C][O][C][=C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch2][O][=C][C][=C][Ring2][Ring1][S][Cl],3.064325065019603
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][=N][C@H1][C][C][C][N][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][#C][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#C][=O],3.6640743351949654
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring2][Ring2][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch1][P][C][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][=C][Ring2][Ring1][#C][S][Ring2][Ring2][C],4.3694478524670215
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P],3.1354942159291497
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4Cl)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P],3.7612001156935624
COc1ccccc1CCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],3.4011973816621555
CC(C)NCC(O)COc1cccc2[nH]ccc12,[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],5.017279836814924
O=C(O)c1cc2ccccc2[nH]1,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],2.481567748522486
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,[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],2.1972245773362196
COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC,[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][C][=C][S][C][Ring1][=N][=Ring1][Branch1][=C][Ring2][Ring1][Branch1][O][C],5.017279836814924
CC(C)Nc1nc(NCc2ccccc2)c2sccc2n1,[C][C][Branch1][C][C][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][P],4.98045096291894
COCCNc1nc(NCc2ccccc2F)c2sccc2n1,[C][O][C][C][N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][S][C][=C][C][Ring1][Branch1][=N][Ring2][Ring1][C],5.003342096602114
CC(C)C[C@H](N)C(=O)NC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O,[C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][N][Branch1][C][C][C][C][=Branch1][C][=O][O],1.3862943611198906
O=CN(O)CCCP(=O)(O)O,[O][=C][N][Branch1][C][O][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O],1.3862943611198906
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CN,[C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][C@@H1][Branch1][C][O][C][N],1.3862943611198906
O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl,[O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][Cl],1.3862943611198906
COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O,[C][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][N][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch2][=O],1.791759469228055
COC[C@@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O,[C][O][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][N][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch2][=O],2.1972245773362196
COc1ccccc1CN(C)Cc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],3.5263605246161616
COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][S],2.6390573296152584
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch1][=N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S][=C][Ring2][Ring1][=N][S][Ring2][Ring1][S],4.110873864173311
C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12,[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][NH1][C][=Branch1][C][=O][S][C][Ring2][Ring1][C][=Ring1][=Branch1],1.3862943611198906
C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc2[nH]c(=O)sc12,[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][NH1][C][=Branch1][C][=O][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],2.8903717578961645
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc2[nH]c(=O)sc12,[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][NH1][C][=Branch1][C][=O][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],3.367295829986474
CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1,[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][S][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C][=C][Ring2][Ring1][S],4.7063720664970585
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(Cl)cc2)[C@@H](O)[C@H]1O,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][S][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O],4.546799272661762
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring2][C][S][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O],3.3734835430946397
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc2[nH]cnc12,[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1],3.821441627196908
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12,[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][NH1][C][=N][C][Ring1][=N][=Ring1][Branch1],2.911263116927541
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(F)cc2[nH]cnc12,[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1],4.2284382967028
CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1,[C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][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],4.948759890378168
O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12,[O][=C][Branch1][=C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],4.2903224454635405
CN(CCc1ccc(O)c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1,[C][N][Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.017279836814924
CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1,[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],5.017279836814924
O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],2.7166795278002644
CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Cl,[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][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Cl][=C][C][=C][Ring2][Ring1][=Branch1][Cl],2.6304489550786583
CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1,[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C],5.017279836814924
CCOc1ccc2ccc(=O)oc2c1,[C][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O],4.183118274275528
CC(=O)c1cc2ccc(O)cc2oc1=O,[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],5.017279836814924
O=C(O)CCc1ccc(OCc2cccc(Br)c2)cc1,[O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][#C],5.017279836814924
CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1,[C][N][C][C][C@@H1][Branch1][S][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.962844630259907
CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1,[C][N][C][C][C@@H1][Branch1][#C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],5.017279836814924
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,[C][C][/C][=Branch2][Ring1][P][=C][Branch1][N][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.047078236421011
CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1,[C][C][/C][=Branch2][Ring1][S][=C][Branch1][N][/C][=C][C][=C][Branch1][C][O][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],4.2510633701550695
CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1,[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],4.683519152399068
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,[C][C@H1][C][C@@H1][C@H1][Branch2][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][#Branch2][Ring1][Branch2],5.017279836814924
CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,[C][C][C][=Branch1][C][=O][O][C@][Branch1][Branch2][C][=Branch1][C][=O][S][C][F][C@H1][Branch1][C][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][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][Ring1][Ring2][Ring1][N][C],4.683519152399068
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,[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],3.4657359027997265
CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,[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],2.0794415416798357
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc2nc(N)sc12,[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],2.995732273553991
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,[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],2.8992213731731473
CC(C)(C)c1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][O],5.017279836814924
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nccs3)CC2)CC1,[N][#C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][C][Ring2][Ring1][=Branch2],3.6192613872330663
N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1,[N][#C][C][=C][N][=C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][O],1.8325814637483102
O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOCC1,[O][=C][Branch2][Ring1][P][N][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][=C][C][=N][Ring2][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1],5.017279836814924
O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOCC1,[O][=C][Branch2][Ring2][Ring2][N][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][=C][C][=N][Ring2][Ring1][Ring2][C][C][C][O][C][C][Ring1][=Branch1],5.017279836814924
CS(=O)(=O)c1ccc([C@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],3.5967641652061304
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],3.0860299115347716
CSc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,[C][S][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][C][Ring1][Branch2][Branch1][C][C][C][C][=C][Ring1][S],4.273745190588392
CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1,[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],1.3862943611198906
Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1,[C][C][=N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2],1.5686159179138452
CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1,[C][C][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2],3.418054498728578
Cn1c(=O)c2c(ncn2C)n(C)c1=O,[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],1.3862943611198906
Cn1c(=O)c2[nH]cnc2n(C)c1=O,[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O],1.9095425048844386
O=C(c1ccccc1)N1CCC2(CCN(Cc3cccc(Cl)c3)CC2)CC1,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring1],1.3862943611198906
Cc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1,[C][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2],2.4159137783010487
O=c1cc(-c2cccnc2)[nH]c2cc(C(O)c3ccccc3)ccc12,[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][=C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=C],3.8501476017100584
O=c1cc(-c2cccnc2)[nH]c2cc(Cc3ccccc3)ccc12,[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=N],3.9318256327243257
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2COCCN2)c1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][=C][Ring1][S],3.295836866004329
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2COCCN2)c1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][=C][Ring1][S],3.367295829986474
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,[C][N+1][Branch1][C][C][C][C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1],4.5217885770490405
CC(C(=O)O[C@@H]1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1,[C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],4.787491742782046
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc1ccccc1,[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],2.302585092994046
O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],2.302585092994046
NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,[N][C][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2],3.4503049557691834
NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,[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][=Branch1][Ring1][#Branch2],3.456947396766647
O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,[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],4.127134385045092
CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N],2.833213344056216
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][C][Ring1][S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.174387269895637
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][P][C][C][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.219507705176107
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O],1.4793292270870801
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,[C][C][Branch1][C][C][S][C@@H1][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][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O],1.3862943611198906
Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)no1,[C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][S],2.252343876557299
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,[C][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][O][Ring1][S],1.3862943611198906
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][C][C][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.343805421853684
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3F)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][#C][C][C][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.875197323201151
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1,[O][=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],5.017279836814924
O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1,[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],4.455625548708074
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],4.478472532942134
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C],1.3862943611198906
COc1cccc2sc(NC(=O)c3ccccc3)nc12,[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],2.833213344056216
O=C(Nc1nc2ccccc2s1)c1ccccc1,[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],4.183118274275528
NCCc1ccc(O)c2nc(O)sc12,[N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],5.017279836814924
CCOc1ccc2nc(N)sc2c1,[C][C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.319219946381069
O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][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],2.8460714989995846
O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O,[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][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],2.3145136638593193
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1,[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring1][S],2.5877640352277083
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],4.7748285688286485
Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1,[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][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],4.478472532942134
Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2cc1C,[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][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][C],4.06971028126374
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,[C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring1][#C][Ring2][Ring1][Ring2],1.4445632692438664
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,[C][C][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][C][C][O][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C][C],3.218475744846861
CCS(=O)(=O)Nc1cccc2c1c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O,[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],1.3862943611198906
CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)O)c3ccc(C(F)(F)F)cc23)cc1,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2],1.3862943611198906
Oc1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1,[O][C][=N][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][N][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N],4.976733742420574
CN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12,[C][N][Branch2][Ring1][C][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],5.017279836814924
CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1],2.998229153752578
CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1,[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1],3.0860299115347716
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2,[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch2][Ring2][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][C][=Branch1][C][=O][C][Ring2][Ring1][O],4.955827057601261
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C#N)cn3)CC1)C(=O)C2,[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][#C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2],5.017279836814924
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[N][C][=N][C][=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],1.3862943611198906
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[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],2.4397349311412793
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]21,[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][C][Ring2][Ring1][#Branch1],3.331489969237335
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]21,[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][C][Ring2][Ring1][#Branch1],3.856087373097843
COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1,[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][C],3.4011973816621555
COc1ccnc(CCc2nc3cccnc3[nH]2)c1,[C][O][C][=C][C][=N][C][Branch1][S][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][P],2.9902170928658807
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(O)cc(C(F)(F)F)c1,[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O],3.418054498728578
Nc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)cc(C(F)(F)F)c1,[N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch2],3.1962211343033946
Oc1nc2c(O)ccc(CCNCCCCCCOCCc3ccccc3)c2s1,[O][C][=N][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][N][C][C][C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N],4.48863636973214
CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12,[C][C][Branch1][C][C][Branch1][P][C][C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],4.543613880288985
Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN,[C][C][=C][C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][=N][N][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C][N],1.3862943611198906
Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n[nH]1,[C][C][=C][C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][=N][NH1][Ring2][Ring1][Branch2],4.060443010546419
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],4.927253685157205
Clc1ccccc1CN1CCc2sccc2C1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],5.017279836814924
O=C(Nc1ccc(CCO)cc1)c1cc2cc(Cl)ccc2[nH]1,[O][=C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],4.160444363926624
O=C(Nc1cccc(CCO)c1)c1cc2cc(Cl)ccc2[nH]1,[O][=C][Branch1][#C][N][C][=C][C][=C][C][Branch1][Ring2][C][C][O][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],5.017279836814924
COc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1,[C][O][C][=C][C][Branch2][Ring2][C][N][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][=C][N][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][NH1][Ring2][Ring1][#Branch2],3.3513066120486905
CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1,[C][C][O][C][=C][C][Branch2][Ring2][C][N][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][=C][N][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][NH1][Ring2][Ring1][#Branch2],3.4404180948154366
COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1,[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],4.797689567758492
Cc1cc(OCC(=O)NCc2ccccc2)c2cc(Br)ccc2n1,[C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1],3.956805148200039
CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C)cc1,[C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.462606009790799
COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Branch1],2.8678989020441064
CN(C)CCCN1c2ccccc2CCc2ccccc21,[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][=Branch1][Ring1][#C],5.017279836814924
CNCCCN1c2ccccc2CCc2ccccc21,[C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],5.017279836814924
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],5.017279836814924
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],4.330733340286331
Cc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12,[C][C][=C][C][=C][C][=C][Branch1][C][O][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Branch1][Ring1][P],3.8439582745140166
COc1ccc(-c2nc(O)c3ccccc3n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P],5.017279836814924
C[C@@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc12,[C][C@@H1][C][C][=C][Branch2][Ring1][C][NH1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][Branch2][C@][Branch1][Ring2][N][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N],2.1090003439213802
C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12,[C][C@H1][C][C][=C][Branch2][Ring1][C][NH1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][Branch2][C@@][Branch1][Ring2][N][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N],2.2731562823032334
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(CC(F)(F)F)CC2)cc1,[C][C][=C][C][=C][Branch2][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][Ring2][Ring2][Ring2],1.3862943611198906
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1,[C][C][=C][C][=C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][S],1.3862943611198906
C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O,[C][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C][N][C][C][C@][Branch1][Ring2][C][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][S][=O],1.3862943611198906
C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)OC1=O,[C][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C][N][C][C][C@@][Branch1][Ring2][C][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][S][=O],4.183118274275528
COc1ccccc1CCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],3.4011973816621555
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P],2.70805020110221
Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)ccn1,[C][C][=C][C][Branch2][Ring2][P][C][C][C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=C][C][=N][Ring2][Ring2][C],3.6130777406976544
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][N][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][C][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.418840607796598
C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O,[C][C@H1][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O],3.4011973816621555
O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12,[O][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=C][C][Ring1][=C][=Ring1][#Branch2],2.4849066497880004
COc1cc(NC(=O)c2ccccn2)ccc1Cl,[C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl],5.017279836814924
O=C(Nc1cccc(Cl)c1)c1ccccn1,[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],5.017279836814924
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,[C][#C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][=N][C][=C][C][Branch1][=Branch1][O][C][C][O][C][=C][Branch1][=Branch1][O][C][C][O][C][C][=C][Ring2][Ring1][Ring2][Ring1][S][=C][Ring2][Ring1][O],2.3767644911682972
C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1,[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][C],5.017279836814924
CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#C],4.663439094112067
O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12,[O][=S][=Branch1][C][=O][Branch1][#C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],4.5217885770490405
CCOc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,[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],1.6428726885203377
COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1,[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],1.4085449700547104
O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],5.017279836814924
O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],1.3862943611198906
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][=C][Ring1][O],2.6390573296152584
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][=C][Ring1][=C],3.258096538021482
CCO/N=C/c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1,[C][C][O][/N][=C][/C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],3.295836866004329
CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],5.017279836814924
COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,[C][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][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@H1][Ring2][Ring1][C][S][C][Ring2][Ring1][=Branch2],1.3862943611198906
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,[C][O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][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@H1][Ring2][Ring1][C][S][C][Ring2][Ring2][C],4.752037261797644
Cc1nc2ncnn2c(O)c1CCOC(=O)c1ccccc1F,[C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][#Branch2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.867534450455582
Cc1nc2ncnn2c(O)c1CCOC(=O)c1c(F)cccc1F,[C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][#Branch2][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],4.179604406172924
Cc1c(Sc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O,[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][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O],1.791759469228055
Cc1c(Sc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O,[C][C][=C][Branch1][=N][S][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],3.5553480614894135
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12,[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][P][S][C][C][N][Branch1][Branch2][C][=N][C][C][S][Ring1][Branch1][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=C][Ring2][Ring1][O],5.017279836814924
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12,[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][P][S][C][C][N][Branch1][Branch2][C][=N][C][C][S][Ring1][Branch1][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],1.7561322915849038
Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1,[C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][N],5.017279836814924
Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1,[C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][N],5.017279836814924
COc1ccc2nc(C)cc(OCC(=O)Nc3ccccc3OC)c2c1,[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],5.017279836814924
Cc1cc(OCC(=O)Nc2ccccc2)c2cc(Br)ccc2n1,[C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1],5.017279836814924
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,[C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][/C][=C][-/Ring2][Branch1][=C][C],5.017279836814924
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](OC(=O)C(C)(CO)CO)[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,[C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring2][Ring1][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][P][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][/C][=C][-/Ring2][=Branch1][=Branch1][C],5.017279836814924
Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,[C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],1.3862943611198906
CSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,[C][S][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],2.5877640352277083
CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12,[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][S][Ring1][#Branch1],4.8433205694088235
CCOC(=O)c1c(-c2ccccc2)nc2cc(C)ccn12,[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][S][Ring1][#Branch1],5.003342096602114
CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1,[C][N][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][Branch2][Ring1][O][C][=C][N][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][=C][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1],1.3862943611198906
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1,[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][P][C][C][=C][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][=C][Ring1][S],3.044522437723423
CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1,[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][#Branch2][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][C][Branch1][P][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][C][#N][S][Ring2][Ring1][#C],5.017279836814924
CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1,[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][#Branch1][=C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring2][C][#N][S][Ring2][Ring1][N],3.0204248861443626
Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2Cl)n[nH]1,[C][C][=C][C][Branch2][Ring2][C][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][C][Cl][=N][NH1][Ring2][Ring1][=Branch2],1.969905654611529
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],5.017279836814924
CCOc1ccc(-n2c([C@@H](C)N(CC3CCN(C)CC3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1,[C][C][O][C][=C][C][=C][Branch2][Branch1][P][N][C][Branch2][Ring2][=C][C@@H1][Branch1][C][C][N][Branch1][=N][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][Ring1][=O][C][=C][Ring2][Ring2][#Branch2],3.0421386463681466
O=C(NCC1(O)CCCCCC1)c1cc(-c2ccccc2C(=O)O)ccc1Cl,[O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#C][Cl],2.6026896854443837
O=C(NCCCCCCNCCc1ccc(O)c2nc(O)sc12)Nc1ccccc1,[O][=C][Branch2][Ring1][=C][N][C][C][C][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.59511985013459
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],3.0421386463681466
Cc1ccccc1Nc1nc(N)nc(C)c1Br,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][Br],5.017279836814924
Cc1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1,[C][C][=N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1][=C][S][Ring2][Ring1][#Branch2],3.871201010907891
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)c(C)nn2-c2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],2.70805020110221
COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,[C][O][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.7166795278002644
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1,[N][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][C][C@H1][Ring1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3862943611198906
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,[C][C][=N][O][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][C],1.3862943611198906
Cc1noc2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12,[C][C][=N][O][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][S][Ring2][Ring1][=N],2.3350522831315472
COc1ccc2nc(C)cc(-n3cc(CNC(C)=O)nn3)c2c1,[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][P][N][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][N][=N][Ring1][#Branch2][C][Ring1][P][=C][Ring2][Ring1][Branch1],2.048982334195127
CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,[C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C],4.024458434757935
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,[C][N][Branch2][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O],2.6518325211039815
CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1,[C][C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][Branch2][Ring2][Branch2][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][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][P][=O][C][=C][Ring2][Ring2][Branch2],3.7923381624821664
Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][=C][N][C][=N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][=O],1.3862943611198906
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][N][C][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.7239235502585
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21,[C][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][N][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][Ring2][Ring1][O],1.969905654611529
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,[C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring2][C][Ring1][#Branch1],3.5967641652061304
CSCCC(NC(=O)c1cnccn1)c1nc2ccccc2[nH]1,[C][S][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],4.31748811353631
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12,[C][N+1][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring2][Ring1][=Branch1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][#Branch1],4.912654885736052
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][C][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][C][=O][C][=C][Ring2][Ring1][O],5.017279836814924
Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)c[nH]c12,[C][C][=C][C][=C][C][C][Branch2][Ring2][N][C][C][N][C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][=C][NH1][C][Ring2][Ring2][Ring2][=Ring2][Ring1][S],3.2188758248682006
CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1,[C][C][O][C][=C][C][=C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],3.332204510175204
NC1(c2ccc(-c3c(-c4ccccc4)ccn4ccnc34)cc2)CCC1,[N][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][=C][N][=C][Ring1][#C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2],5.017279836814924
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C[C@H]3CCCN3)ccc12,[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][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][N][Ring1][Branch1][C][=C][C][Ring1][P][=Ring1][=N],3.784189633918261
O=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1,[O][=C][Branch1][N][N][C][=N][C][=C][Branch1][C][F][S][Ring1][=Branch1][C][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N],1.8718021769015913
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O,[C][C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C@H1][O][C@@H1][Branch1][P][N][C][=C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O],3.551913599040779
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1,[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring2][=Branch1][C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],1.791759469228055
O=C(NCc1ccccc1)c1cc(-c2ccco2)on1,[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2],4.934761661517082
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,[N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][S],3.9504741918023987
Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1ccccc1,[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.017279836814924
N#Cc1cccc(NCC(=O)Nc2c(Cl)ccc3nc(N4CC[C@@H](O)C4)ccc23)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=N][C][Branch1][O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring1][N][=C][Ring2][Ring1][N],2.1972245773362196
Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][O][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N],4.501253072568319
COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12,[C][O][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][=C][C][NH1][C][=Branch1][C][=O][N][Branch1][=N][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][=C][Ring2][Ring1][O],1.4793292270870801
CN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1,[C][N][Branch1][C][C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.833213344056216
Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2cccc(CN3CCOCC3)c2)c1C(=O)N[C@@H](C)C(C)(C)C,[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][=C][Ring2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C],2.3978952727983707
Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5cccc(N6CCOCC6)c5)cc34)cc2Cl)c1,[F][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=N][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N][Cl][=C][Ring2][Ring2][=Branch1],3.821441627196908
CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1,[C][C][C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1],5.017279836814924
Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1,[N][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1],4.7748285688286485
Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,[Cl][C][=C][C][=C][C][Branch2][Ring1][O][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Cl],5.017279836814924
CCC(CC)NC(=O)c1cnn(-c2ccccn2)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.3933394562625097
O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCc2ccccc2C1,[O][=C][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][=N][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],3.8663978274018707
COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)cc1,[C][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][#C][C][=C][C][=C][Branch2][Ring2][#Branch1][C@@H1][C@H1][Branch1][Ring1][C][O][N][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring2],2.954910279033736
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,[C][C][=C][C][Branch1][=N][O][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][C][C][=C][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch1],2.3978952727983707
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][O][C],4.660699495780571
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P],2.995732273553991
[O-][S+](c1ccccc1)c1ccc2nnnn2n1,[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],5.017279836814924
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,[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][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch2],2.048982334195127
COc1ccc(Cc2c(N)n[nH]c2N)cc1,[C][O][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][=N][NH1][C][=Ring1][=Branch1][N][C][=C][Ring1][=C],1.5325568680981427
O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1-c1ccccc1,[O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][Ring1][P][=Ring1][=N][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.820523471827238
O=c1nc(NCc2ccccc2)sn1Cc1ccccc1,[O][=C][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0421386463681466
Cc1cn([C@H]2CCCN([C@H](CC3CCOCC3)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Branch1][=Branch1][C@H1][C][C][C][N][Branch2][Ring2][#Branch2][C@H1][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][#C][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][=Branch1][=O],2.998229153752578
O=C(O)CCCCCCc1ccc(Cc2ccc3ccccc3n2)cc1,[O][=C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P],5.017279836814924
N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1,[N][C@@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Ring2][Ring1][Ring2],1.81319474994812
CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCCO,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][=C][N][Ring2][Ring1][Branch1][C][C][C][O],2.5877640352277083
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1,[C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],3.484925597192868
Cc1[nH]c2nc(NCc3cccc(Br)c3)nn2c(=O)c1Cc1ccccc1,[C][C][NH1][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3862943611198906
Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1,[N][C][=C][Branch2][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][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.3862943611198906
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,[C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S],3.3734835430946397
O=C1Nc2ccccc2B(O)N1c1ccccc1,[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.190535589185423
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],3.4339872044851463
CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,[C][N][Branch2][Ring2][#C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F],4.319219946381069
c1ccc(Nc2[nH]nnc2-c2ccccc2)cc1,[C][=C][C][=C][Branch1][P][N][C][NH1][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],4.718498871295094
CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1,[C][C][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.218475744846861
COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,[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],2.6304489550786583
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][C][N][C][C][Ring1][=Branch1],3.329343277894172
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,[C][C][=C][C][=C][Branch2][Branch1][Ring2][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][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][=C][Ring2][Ring2][=Branch1],4.2510633701550695
CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12,[C][C][O][C][=N][O][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],2.211565694606877
CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1,[C][C][Branch2][Ring1][O][C][C][C][C][=C][C][=Branch1][C][=O][O][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][Branch2][C][C][Ring2][Ring1][Ring1],3.7764323511217976
O=C([C@@H]1CCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1,[O][=C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][N][C][C][N][Branch2][Ring1][S][C][=N][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2],1.9459101490553132
Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],3.218475744846861
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCOCC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],1.3862943611198906
c1ccc(CSc2nc3cccnc3[nH]2)cc1,[C][=C][C][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][P],4.5217885770490405
CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1],3.2406373166497136
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,[C][C][C][=C][C][=Branch2][Ring2][Branch2][=N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][S][C][O][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C][C],1.3862943611198906
CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12,[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][Ring1][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][N][=Ring1][Branch2],4.660699495780571
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][P][C][C][C][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.204692619390966
Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,[C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],4.442651256490317
C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,[C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][O],3.686376323895818
N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F,[N][#C][C][C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],5.017279836814924
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ncccc4c3C2)CC1,[N][#C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N][C][C][Ring2][Ring1][O],1.3862943611198906
Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O,[C][C][=C][C][Branch2][Ring1][P][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][N][O][C][C][=Branch1][C][=O][O],3.4657359027997265
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3ccccc3Cl)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][O][C][N][C][C][C][S][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C],2.5649493574615367
O=C(Nc1ccc(F)cc1)c1ccc(Cl)[n+]([O-])c1,[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][N+1][Branch1][C][O-1][=C][Ring1][Branch2],5.0106352940962555
Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1,[O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][Branch2][Ring2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][=N],3.5967641652061304
COc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1,[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],1.3862943611198906
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][S][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O],2.7376090033437546
O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)cc1,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch1][C][Cl][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][Branch1][C][=C][Ring2][Ring1][O],1.3862943611198906
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12,[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][NH1][C][=Branch1][C][=O][C][=N][C][Ring2][Ring1][Branch1][=Ring1][#Branch1],3.7612001156935624
C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1,[C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],2.6518325211039815
COc1ccc(C(=O)NCc2cn(-c3cc(C)nc4ccc(OC)cc34)nn2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][N],2.6946271807700692
c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1,[C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][Ring1][O][N][=C][Ring2][Ring1][Ring2],3.6192613872330663
O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NC1(c2ccccn2)CC1,[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][NH1][C][Ring1][N][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=Branch2],5.017279836814924
CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1,[C][N][C][C][C][Branch2][Ring2][=N][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][C][C][Ring2][Ring1][P],2.4849066497880004
C[C@H](Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c1ccc(O)c(CO)c1,[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],3.784189633918261
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][=N],2.8903717578961645
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12,[O][=C][Branch2][Ring1][P][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][C][=C][Ring2][Ring1][C][Ring1][=N],1.3862943611198906
CSCCC(NC(=O)c1sccc1Cl)c1nc2ccccc2[nH]1,[C][S][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Cl][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],5.017279836814924
O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3,[O][=C][C][=C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][NH1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O],1.3862943611198906
O=C(Nc1nc2c(=O)[nH]cnc2s1)c1ccccc1,[O][=C][Branch2][Ring1][C][N][C][=N][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],5.017279836814924
CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12,[C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],1.3862943611198906
O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1,[O][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][S][Ring2][Ring1][C],1.6428726885203377
Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C,[C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C],1.3862943611198906
Cc1nn(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12,[C][C][=N][N][Branch1][C][C][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][P][Ring2][Ring1][=N],2.211565694606877
CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2],1.3862943611198906
Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(C(=O)O)c1,[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2],4.205736850111646
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,[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],2.3767644911682972
COc1ccc2nc(NC(=O)CCc3ccc(OC)c(OC)c3)sc2c1,[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],5.017279836814924
Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1,[C][C][=C][NH1][C][Branch2][Ring2][Branch2][C][=C][N][=C][Branch1][P][N][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][N][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][#C],4.6913478822291435
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,[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][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O],2.6518325211039815
CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1,[C][C][O][C][=C][C][=C][Branch2][=Branch1][Branch1][C][=C][C][=C][Branch2][Branch1][=Branch2][C][N][C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][=C][Branch1][#Branch2][S][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1][C][=N][Ring2][Ring2][O],2.0693912058263346
CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1,[C][C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],5.017279836814924
O=C(O)COc1ccc(Cl)cc1CN1CCCN(S(=O)(=O)c2ccccc2)CC1,[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][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],1.791759469228055
CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1,[C][C][N][Branch2][Ring2][=Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.954910279033736
CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][Branch2][Ring1][O][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][C][Branch1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],1.3862943611198906
O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1[C@H]1CC[C@H](C(=O)Nc2cccc3cccnc23)CC1,[O][=C][C@@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C@H1][C][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],5.017279836814924
CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1,[C][C][C][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.637927750226264
O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,[O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.0930978681273213
Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,[C][C][=C][Branch1][C][F][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][=C],1.9892432737616872
NC1(c2ccc(-c3nn4ccnc4cc3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2],5.017279836814924
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,[C][C@H1][C][O][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2],1.3862943611198906
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,[C][C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O],3.329343277894172
CCC(CC)NC(=O)c1cn(-c2ccccc2)nc1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.0794415416798357
Cc1nc2ccccn2c1-c1ccnc(N)n1,[C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],3.108167702883779
Cc1c(C(=O)Nc2ccccc2)sc2ncnc(O)c12,[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=N][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],5.017279836814924
Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCCc5ccccc54)o3)cc2c1C,[C][C][NH1][C][=C][C][=C][Branch2][Ring1][S][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][C],5.017279836814924
CN(C)CCNc1cc(-c2ccccc2)nc2cc(-c3ccc(F)cc3)nn12,[C][N][Branch1][C][C][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring2][Ring1][=Branch1][Ring1][N],3.218475744846861
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=C],2.1972245773362196
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,[C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][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][O],5.017279836814924
Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)cc1,[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][S],5.017279836814924
CC(NC(=O)c1cc(O)nc2ccccc12)c1ccccc1,[C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.8325814637483102
O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc(N2CCNCC2)c1Cl,[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][=N][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N][Cl],2.1041341542702074
CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12,[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][NH1][C][=C][C][Ring2][Ring1][O][=Ring1][Branch1],3.130263166511597
Cc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],5.017279836814924
Cc1ncc([N+](=O)[O-])n1CCO,[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O],1.3862943611198906
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][=C][C][=C][Branch2][Ring2][#C][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][O][Ring2][Ring1][S],4.523960130562548
Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N,[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2][C][#N],3.112181086197238
O=C(NCc1cccnc1)c1cc(-c2ccco2)on1,[O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2],5.017279836814924
CCCS(=O)(=O)N1N=Cc2cc(Cl)ccc2B1O,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][B][Ring1][O][O],1.3862943611198906
CSCCC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1,[C][S][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],5.017279836814924
O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1,[O][=C][C][O][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Ring2][Ring2][C][N][Ring2][Ring2][=Branch1],3.1354942159291497
Clc1cccc(-c2cnc3ccc(NC4CCOCC4)nn23)c1,[Cl][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][N][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][S][Ring1][=N][=C][Ring2][Ring1][=Branch1],2.7593768282675506
COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O,[C][O][C][=C][C][Branch2][Ring1][=C][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][=C][C][=C][Ring2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],3.484925597192868
O=C(Nc1ccccc1Cl)c1cc[nH]n1,[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][NH1][N][=Ring1][Branch1],5.017279836814924
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,[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],4.432957363342425
O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1,[O][=C][Branch1][Ring1][C][O][N][C][C][C][Branch2][Ring1][=C][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][C][C][Ring2][Ring1][=Branch2],1.3862943611198906
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][C][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.523960130562548
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,[C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][N][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][Branch1][C][C][S][Ring1][Branch1][C][C][Ring2][Ring1][Branch2],4.2510633701550695
c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1,[C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],2.5664866367804233
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CC3CNCC(C2)O3)ccc1Cl,[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][Branch1][P][C][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1][=C][C][=C][Ring1][S][Cl],2.302585092994046
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,[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],2.5649493574615367
Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21,[C][N][S][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][=C],2.911263116927541
CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][Branch1][C][F][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][Cl][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][Cl][=C][Ring2][Ring1][P],1.9459101490553132
COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][N][/C][=Branch1][Ring2][=N][/C][#N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N][O][C],3.295836866004329
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl,[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl],4.160444363926624
CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][N][Ring1][#C][C][C][C][C][Ring1][#Branch1],3.3068867021909143
Cc1ccccc1N=Nc1ccc(NC(=O)c2ccnn2C)c(C)c1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][=C][Ring1][S],3.9512437185814275
Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,[C][C][=C][N][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][=C][Ring1][#C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][C],2.6304489550786583
Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][C][C][O][C][C][Ring1][=Branch1],5.017279836814924
OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F,[O][C][Branch2][Ring2][S][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][F][=C][Ring2][Ring1][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],2.5877640352277083
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCS(=O)(=O)CC2)cc1,[C][C][=C][C][=C][Branch2][Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][P],1.6094379124341003
COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,[C][O][C][=C][C][=C][N][=C][C][Branch1][C][F][=C][Branch2][Ring1][P][C][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],4.934761661517082
Cc1cc(C)nc(SCC(=O)Nc2cc(C)on2)n1,[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][Ring2][Ring1][C],4.95758607300644
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,[C][C][C][=C][Branch2][Ring2][Branch1][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][S][C][O][N][=Ring2][Ring1][#Branch2],2.673458756332591
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCCC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],2.1972245773362196
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Ring2][Ring1][Ring1],4.804021044733257
O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@@H]3CNC[C@H]3O)ccc12,[O][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C@@H1][C][N][C][C@H1][Ring1][Branch1][O][C][=C][C][Ring1][P][=Ring1][=N],1.3862943611198906
Cc1ccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1NC(=O)c1ccc2ncccc2c1,[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],4.296468746312235
Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C,[C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][Branch2][Ring2][#Branch2][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S][=N][Ring2][Ring1][#Branch1][C][Branch1][C][C][C],4.001863709427935
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][O][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][O][C][=N][C][=C][Ring2][Ring1][=Branch1][Cl][=C][Ring2][Ring1][=C],4.387387240915977
CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,[C][C][C][=C][C][=C][C][C][=C][Branch1][#C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][P][=Ring1][=N],5.017279836814924
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccncn3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][C][Ring1][S][C][C][Ring1][S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],3.6888794541139363
C[C@@H](NCc1ccccc1-c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1,[C][C@@H1][Branch2][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.6913478822291435
N#Cc1ccc(Cl)cc1S[C@H](CCN)c1ccccc1,[N][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C@H1][Branch1][Ring2][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],5.017279836814924
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1][O],2.911263116927541
CCC1(CCC(C)C)C(=O)N=C(O)NC1=O,[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][O][N][C][Ring1][=N][=O],2.545531271604435
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][O][C@@H1][Branch1][C][O][C][N][C][C][C][O][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C],1.3862943611198906
O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1,[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch2][Ring2][Ring2][C][C][C][C][C][C][C][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1][C][C][Ring2][Ring1][#C],3.270708973508218
CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1,[C][C][Branch1][C][C][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][C][C][C][O][C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.501253072568319
COc1ccccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],4.646312129319266
CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O],3.970291913552122
O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,[O][=C][Branch2][Ring1][N][O][C@H1][C][N+1][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][C][Ring1][S][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],4.3943256902608985
Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1,[C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][C][Ring1][=N][=C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],1.3862943611198906
C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1,[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][C][C][=C][N][=C][Branch1][=N][N][C][C][C][C][N][Branch1][Ring1][C][C][C][C][N][=C][Ring1][S][Ring2][Ring1][P][=C][Ring2][Ring2][Branch2],3.7089271494177143
CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1,[C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1],4.3419855851366975
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C],2.5664866367804233
C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N,[C][C@H1][C][C@@H1][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Br][C][N][Ring1][P][C][#N],3.6888794541139363
Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1,[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],5.017279836814924
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl,[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][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][Cl],2.791165107812717
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,[C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][Branch1][O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][C][I][=C][Ring1][S],2.4849066497880004
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3cccc4ccccc34)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][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][Ring2][Ring1][=C][S][Ring2][Ring1][P],4.77912349311153
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3ccccc3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][N][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][S][Ring2][Ring1][=N],4.07753744390572
COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][Branch1][#C][C@H1][C][C][C@H1][Branch1][Branch1][O][C][C][O][C][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][=O][C][=N][Ring2][Ring1][=N],2.4612967841488667
CCOC(=O)c1cnc2c(N)cccc2c1O,[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][O],5.017279836814924
Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O,[C][C][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O],2.3978952727983707
CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc1O,[C][C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][S][Ring1][=N][N][=C][Ring2][Ring1][=Branch2][O],4.205736850111646
Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1,[C][C][=C][C][=C][Branch2][Ring1][P][N][C][C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2],1.9459101490553132
CCC(CC)NC(=O)c1cnn(Cc2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1,[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.5649493574615367
O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,[O][=C][Branch1][O][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][C][Branch1][C][F][Branch1][C][F][F],1.3862943611198906
CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1,[C][C][N][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][N][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],3.551913599040779
CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)O)c3)c2n1,[C][C][C][C][O][C][=N][C][Branch1][C][N][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][Ring1][P][=N][Ring2][Ring1][=Branch1],1.3862943611198906
CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21,[C][C][S][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][#Branch1],1.3862943611198906
CC(CCc1cccc(OCc2ccc3ccccc3n2)c1)CC(=O)O,[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],4.660699495780571
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3cccc4ccccc34)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][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][Ring2][Ring1][=C][S][Ring2][Ring1][P],4.454347296253507
O=S1(=O)CC(O)C(N2CCC(c3ccccc3)CC2)C1,[O][=S][=Branch1][C][=O][C][C][Branch1][C][O][C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring1],4.3419855851366975
O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,[O][=C][Branch1][C][O][C][C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],1.9459101490553132
Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2cccnc2)c1C(=O)N[C@@H](C)C(C)(C)C,[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C],2.5649493574615367
O=C(NC1CC1)c1cn(-c2cccc(C#Cc3cccnc3)c2)c2ncccc2c1=O,[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][N][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O],3.4011973816621555
O=C(NCC1CCCCCC1)c1cc(-c2cccnc2N2CCC(C(=O)O)CC2)ccc1Cl,[O][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][Cl],2.772588722239781
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2],3.2406373166497136
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3ccccc3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][N][C][C][C][S][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][S][Ring2][Ring1][=N],4.736198448394496
CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1],2.8678989020441064
COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],4.5217885770490405
CC1(C)[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,[C][C][Branch1][C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring1][=N][\O][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][N][Ring1][Branch2][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][O],2.5241273629412815
Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,[N][C][=N][N][=C][Branch2][Ring1][=N][C][C][S][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][S][Ring2][Ring1][=Branch2],4.296468746312235
CCCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][S],4.406719247264253
Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1,[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],5.017279836814924
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,[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],5.017279836814924
O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,[O][=C][Branch1][C][O][C][C@H1][C][C][C@H1][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N],2.5241273629412815
CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1,[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=C][Ring2][Ring1][C],1.7561322915849038
CCN(C(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1)C1CCCCC1,[C][C][N][Branch2][Ring2][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1],3.58351893845611
O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1,[O][=C][Branch1][=Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][S][C][=N][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2],2.3869262414277967
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,[C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring1][#C][=O],1.7934247485471162
Nc1ccc(OCCc2ccccc2)cc1,[N][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],5.017279836814924
CNCCC=C1c2ccccc2CCc2ccccc21,[C][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],4.976733742420574
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc2nonc12,[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Ring1][=C][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1],5.017279836814924
CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1,[C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C][C@@H1][Branch1][Ring1][C][C][C][Ring2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][=C],3.6635616461296463
N#C[C@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@H]1c1ccccc1,[N][#C][C@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.919980925828125
N#Cc1ccc(C(=O)Nc2ccc(-n3ccnc3)nc2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2],3.064325065019603
Cc1ccc(C(=O)N2CC3CNCC(C2)O3)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2,[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1][C][=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],2.847812143477369
CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C#N)s1,[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N][=N][C][=C][Ring2][Ring1][Ring1][C][#N][S][Ring2][Ring1][O],2.5877640352277083
CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][S][C][C][=C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],3.7764323511217976
CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1,[C][N][C][C][N][Branch2][Branch1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][N][N][=C][Branch1][P][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring2][C][C][Ring2][Ring2][Branch1],4.406719247264253
CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4cnccc4[nH]3)c(C)c2c1,[C][C][O][C][=C][C][=C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],3.091042453358316
Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring2][Ring1][C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=C][=O],3.821441627196908
CC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2,[C][C][Branch1][C][C][=C][C][C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2],4.624972813284271
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN(C)CCO,[C][O][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][C][O],2.6093342281630525
Cc1ccc2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)[C@](C)(c3ccccc3)N3CCCCC3)C4)oc2c1,[C][C][=C][C][=C][N][=C][Branch2][Ring2][#C][C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][O][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1],5.017279836814924
CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12,[C][N][Branch1][C][C][C][C][N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],1.3862943611198906
CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1,[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],4.189654742026425
CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1],4.296468746312235
CCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1,[C][C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][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][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],2.5649493574615367
CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1,[C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][N][=C][Branch2][Ring1][Branch2][O][C][C][N][Branch1][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=N],2.3978952727983707
C#CC[C@@H](C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O,[C][#C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][/C][=C][/C][=Branch1][C][=O][O][C][C][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][#C][=O],5.017279836814924
CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl,[C][C][C][NH1][C][=N][C][Branch2][Ring1][Ring1][S][C][=C][N][=C][C][=C][C][=N+1][Branch1][C][O-1][C][Ring1][#Branch1][=C][Ring1][O][=N][C][Branch1][=C][N][C][C@@H1][C@@H1][Branch1][C][N][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2][C][=Ring2][Ring1][N][Cl],4.092342559551428
CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1,[C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],5.017279836814924
NC1(c2ccc(-c3ncc4nccn4c3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2],2.8460714989995846
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C(CO)CO)ccc12,[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][C][=Branch1][C][=O][N][Branch1][Branch2][C][Branch1][Ring1][C][O][C][O][C][=C][C][Ring1][S][=Ring1][N],2.995732273553991
CC(=O)c1ncccc1NC(=O)[C@H]1CC[C@H](N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1,[C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][C],5.017279836814924
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],5.017279836814924
C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1,[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],3.8439582745140166
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](O)C1CC1,[C][O][C][=C][C][Branch2][Ring1][N][N][C][=N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=Ring1][N][C][Ring1][S][=O][=C][C][=C][Ring2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1],2.3767644911682972
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=C][C][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],3.5295905964305545
CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,[C][C][N][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2],4.478472532942134
COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],5.017279836814924
C[C@@](C(=O)O[C@H]1C[N+]2(Cc3nc(-c4ccccc4)no3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.02535169073515
COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)c1,[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][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][S][N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],5.017279836814924
CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,[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],4.683519152399068
CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],3.064325065019603
CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCC(F)(F)CC1,[C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2],3.6635616461296463
COc1ccncc1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1,[C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N],3.2846635654062037
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1,[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring2][Ring2][C][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][Ring1][P][C][=Ring2][Ring1][Branch1][=C][Ring2][Ring1][O],1.3862943611198906
O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1,[O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.6946271807700692
Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,[C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][Ring1][O][S][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Branch1][N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Ring2][Ring2][C][Ring2][Ring1][Ring1],1.3862943611198906
COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Branch1][Branch2][N][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][Ring2][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Branch2],3.5967641652061304
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring2][Branch2][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][S][S][Ring2][Ring2][Ring1],3.4011973816621555
O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1,[O][=C][Branch2][Ring1][P][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][NH1][Ring1][S][N][C][C][C][Ring1][Ring1],1.3862943611198906
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,[C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.218475744846861
COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1,[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][C][Ring1][N][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],3.0204248861443626
CCC(=O)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O,[C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][O][O],5.017279836814924
Cc1nocc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1,[C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=N][Ring2][Ring1][C],4.319219946381069
O=c1cc(-c2ccc(Br)cc2)oc2ccccc12,[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],1.3862943611198906
CC(=O)Nc1ccc2ccn(-c3cc(NC4COC4)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][O][C][C][=C][Branch1][Branch2][N][C][C][O][C][Ring1][Ring2][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],3.130263166511597
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3c[nH]c4ccccc34)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][Ring1][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][P][C][C][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],3.9889840465642745
COc1ccc(-c2nc3c(NCCCN(C)C(=O)C4CCC4)c(Br)cnc3[nH]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][C][=C][Branch2][Ring1][Ring1][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Branch1][C][Br][=C][N][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],4.934761661517082
O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc(NCC2CCNCC2)c1Cl,[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][=N][C][Branch1][O][N][C][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][=C][Cl],1.6094379124341003
C[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],1.3862943611198906
CNC(=O)Cc1ccc2c(=O)cc(-c3cccnc3)[nH]c2c1,[C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][Ring1][=N][=C][Ring1][P],1.3862943611198906
Cc1cccc(NC(=O)Nc2cccc3ccccc23)c1,[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],4.523960130562548
CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(C)Cc1cccs1,[C][C][C][N][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1],5.017279836814924
COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1,[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][=C][N][=C][O][Ring1][Branch1],2.6390573296152584
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C][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],2.418588768750352
Cc1cc(C)c(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c(O)n1,[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][Ring2][Ring1][O],4.866148875605322
NC(=O)N1c2ccccc2C=Cc2ccccc21,[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],3.0421386463681466
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)o2)cc1,[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],5.017279836814924
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][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@H1][Ring1][P][S][C][Ring2][Ring1][Branch2],1.3862943611198906
O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1,[O][=C][Branch2][Ring1][=N][C][S][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Ring1][=C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N],5.017279836814924
COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1,[C][O][C][=C][C][=C][N][=C][C][Branch1][C][F][=C][Branch2][Ring2][Ring2][C][C][N][C][C][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=N][Ring2][Ring1][S],3.7089271494177143
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccn3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][S][C][C][Ring1][S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.174387269895637
CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,[C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][C][Ring2][Ring1][Branch2],2.150598735996164
C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1,[C][C@H1][Branch2][Ring1][=N][N][C][=N][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=C][N][=C][Ring1][#C][C][#N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],1.3862943611198906
CCCSc1c(C(=O)NC2CCCCC2)cnn1-c1cccc(C(=O)O)c1,[C][C][C][S][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2],2.8892600290434745
CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,[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][Branch1][C][C][O][Ring1][=Branch1],4.342895917470844
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,[N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N],1.3862943611198906
COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3-c3ccccc3)c2)c1,[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],5.017279836814924
COc1ccc(N(C(C)=O)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring1][P][N][Branch1][=Branch1][C][Branch1][C][C][=O][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][Ring1][O][C][=C][Ring2][Ring1][N],5.017279836814924
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,[C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#C][C],1.3862943611198906
CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],1.7561322915849038
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,[C][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Branch1],2.5664866367804233
O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccccc2)s1,[O][=C][Branch2][Ring1][=N][C][S][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Ring1][=C][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],4.866148875605322
CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,[C][C][C@H1][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0204248861443626
Cc1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1,[C][C][=N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2],2.4397349311412793
Nc1nc2ccc(-c3ccncc3)cc2s1,[N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][S][Ring1][#C],3.418054498728578
Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1,[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][=N],3.044522437723423
O=C(O)COc1ccc(Cl)cc1CN1CCCN(S(=O)(=O)Cc2ccccc2)CC1,[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][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P],2.9444389791664403
O=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1,[O][=C][Branch1][C][O][C][=C][N][=C][C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch1][C][Cl][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][Branch1][=C][Ring2][Ring1][O],2.0794415416798357
Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][=O],1.9459101490553132
Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21,[C][N][C][=C][Branch2][Ring2][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][Branch1][C][O][C][O][=C][Ring1][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=N],3.7376696182833684
COc1ccccc1C(=O)/C=C/c1ccccc1C(F)(F)F,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],5.017279836814924
CCN(CC)CCn1c2ccccc2c2cnc(N)c(C#N)c21,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][C][N][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][Ring1][S],4.356708826689592
COc1ccc(N(C(=O)c2ccccc2)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],5.017279836814924
CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21,[C][N][C][C][C][C@H1][Ring1][Branch1][C][C][N][C][C][C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=N][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C],3.7314599016490546
C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)(c1ccccc1)N1CCCCC1,[C][C@@][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],4.709530201312334
Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch2][Ring1][O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1],2.995732273553991
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,[O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][#C],5.017279836814924
Cc1cc(CN2CCc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O,[C][C][=C][C][Branch2][Ring1][P][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][N][O][C][C][=Branch1][C][=O][O],3.044522437723423
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,[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][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O],4.001863709427935
Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1,[N][C][=N][C][=C][C][=C][Branch1][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Br][C][Branch1][C][N][=N][C][Ring1][#C][=N][Ring2][Ring1][Ring1],4.797689567758492
Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12,[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][C][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1],4.137723285524046
COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@][Branch1][Ring1][C][#N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][O][C][=C][Ring1][P][O][C][C][C][C][C][Ring1][Branch1],3.367295829986474
COc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NC1CCC(C)CC1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1],5.017279836814924
Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,[N][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][Ring1][P],1.3862943611198906
Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,[C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][C][C@][Branch1][C][O][Branch2][Ring1][=Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][C][Ring2][Ring1][N][=N][Ring2][Ring1][S],3.9341758100692794
O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,[O][=C][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][=N][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring1][S][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S],3.9341758100692794
O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1,[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],3.2846635654062037
O=C(O)CN1C(=O)C(=O)c2ccccc21,[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],3.329343277894172
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][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][Ring1][O][C][=C][Ring2][Ring1][S],5.017279836814924
Cn1sc(=O)c2cc(S(=O)(=O)NC3CC3)ccc21,[C][N][S][C][=Branch1][C][=O][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][Ring1][P],5.017279836814924
COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1,[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],5.017279836814924
C(=C/c1nn[nH]n1)\c1ccccc1,[C][=Branch1][=Branch2][=C][/C][N][=N][NH1][N][=Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1],1.3862943611198906
COc1ccc(N(C(=O)c2ccccc2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][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][Ring1][O][C][=C][Ring2][Ring1][P],5.017279836814924
Cc1nnc(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12,[C][C][=N][N][=C][Branch1][C][C][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring2][C][Ring2][Ring1][=N],2.5241273629412815
COc1ccnc(CSc2nc3ccccc3[nH]2)c1,[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],5.017279836814924
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,[C][C][C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][C][=N][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2],5.017279836814924
COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(C)=O)CC4)nn3)c2c1,[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][P][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][N][=N][Ring1][#C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],1.81319474994812
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C],2.5664866367804233
C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,[C][#C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][C][O][C][C][O][C][C][O][Ring1][=C][=C][Ring2][Ring1][O],3.130263166511597
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2,[O][=C][N][C][=Branch1][C][=O][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][#C][C][=C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],3.6635616461296463
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,[C][C][O][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P],1.3862943611198906
NC(=O)NC(=O)C(Nc1ccc2c(c1)CCC2)c1ccccc1,[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.024458434757935
CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1C21N=C(C)C(N)=N1,[C][O][C@H1][C][C][C@][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][=C][Ring1][#C][C][Ring2][Ring1][Ring2][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch1],2.6093342281630525