smiles,selfies,target
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],-1.703482254115524
Cc1ccc(NC(=N)N)cc1C,[C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][Ring1][#Branch2][C],-2.8925892314349233
CC(C)C(=O)NCCNCC(O)COc1ccc(O)cc1,[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-1.9099244376779196
C=CCNS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1,[C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][P],0.7490508866057364
C=CCOc1ccccc1OCC(O)CNC(C)C,[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C],-1.6209053806905658
Cc1ccc(O)c(O)c1,[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2],-0.654755961618554
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],-0.1923254704387878
CCC(CCNC)Oc1cc(Cl)ccc1C#N,[C][C][C][Branch1][Branch1][C][C][N][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N],-1.472267008525641
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],-1.422720884470666
CCN(CC)CCOC(=O)c1ccc(N)cc1,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],-1.7860591275404822
Cc1cccc(C)c1NC(=O)C(C)N,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N],-1.9099244376779196
N=C(N)SCc1ccc(Cl)c(Cl)c1,[N][=C][Branch1][C][N][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.7290751477010164
CCN(CC)CCNC(=O)c1ccc(N)cc1,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],-2.5457663630500984
CN[C@@H](C)[C@H](O)c1ccccc1,[C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-2.7356931719275024
COC(=O)COc1ccc(O)cc1,[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-1.0263518920308663
CCN(CC)C(C)C(=O)c1ccccc1,[C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.8116520211259748
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],-0.9685480806333955
O=C(O)c1ccccc1O,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],-2.909104606119915
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],-1.422720884470666
CCCc1c(OCCCCSCC(=O)O)ccc(C(C)=O)c1O,[C][C][C][C][=C][Branch1][=N][O][C][C][C][C][S][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring1][O],-0.7125597730160248
CCOc1ccc(NC(C)=O)cc1,[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],-0.5474060261661083
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],-0.39876765400118347
NC(=O)c1ccc(Br)cc1,[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],-0.34096384260371265
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,[O][=C][Branch1][C][O][C][C][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N],-0.5721790881935958
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N],-1.0263518920308663
O=Cc1ccccc1B(O)O,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][O],-1.1006710781133286
CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,[C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C],-1.3649170730731952
C=CCc1cc(NC(C)=O)ccc1OCCCNC(C)C,[C][=C][C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][O][C][C][C][N][C][Branch1][C][C][C],-1.794316814882978
NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,[N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N],-1.1171864527983204
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],-2.694404735215023
NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,[N][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N][C][=Branch1][C][=O][O],-1.4640093211831449
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],-1.1915056388807828
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],-0.8364250831534623
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,[C][C@@][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][Ring1][N][N][C][=Branch1][C][=O][O],-2.3640972415151897
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,[C][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O],-0.7951366464409831
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,[C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-2.0585628098428446
COc1ccccc1OCC(O)CO,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O],-1.5878746313205825
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],-0.035429410931366964
CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1,[C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C],-1.1419595148258077
CCOC(=O)c1ccc(N)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],-0.27490234386374596
N=C(N)Nc1ccc(Cl)c(Cl)c1,[N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-2.042047435157853
C#CCN(C)C(C)Cc1ccccc1,[C][#C][C][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.0023986615613836274
NC(=O)c1ccccc1O,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],-0.8859712072084371
CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][N][=C][Branch1][C][N][N][C][=C][Ring2][Ring1][C],0.20404352200101203
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],1.0711006929630738
NC(=O)Cc1ccccc1,[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.5383285072656074
COc1ccccc1OCC(O)COC(N)=O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][Branch1][C][N][=O],-1.4887823832106326
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)cc1,[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S],0.38571264353592
Cc1cccc(C)c1OC[C@@H](C)N,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][C][N],-1.2905978869907326
C[C@@](O)(C(=O)Nc1ccc(S(C)(=O)=O)cc1Cl)C(F)(F)F,[C][C@@][Branch1][C][O][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Cl][C][Branch1][C][F][Branch1][C][F][F],-0.0684601603013503
CC(=O)Nc1ccc(O)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-1.5796169439780867
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C],-1.5052977578956241
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C],-2.5292509883651064
CC(=N)NCc1ccccc1,[C][C][=Branch1][C][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-2.0172743731303653
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,[C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],-1.761286065512995
COc1ccc(OC)c(C(O)CNC(=O)CN)c1,[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][=C][Ring1][S],-2.372354928857686
Cc1cccc(C)c1OCC(C)N,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][C][N],-1.2740825123057409
CC(=O)Nc1ccccc1C,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],-0.9602903932908996
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C],-1.3401440110457077
C=CC(=O)Nc1ccc(C)cc1,[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],0.0719205245210787
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,[C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][N][Cl],-1.7695437528554907
Cc1cccc(C)c1OC[C@H](C)N,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C@H1][Branch1][C][C][N],-1.2905978869907326
CCCCNc1ccc(C(=O)OCCN(C)C)cc1,[C][C][C][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][=C],-0.04368709827386298
C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCCCO)cc1Cl)C(F)(F)F,[C][C@@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=C][Cl][C][Branch1][C][F][Branch1][C][F][F],-0.05194478561635863
Oc1cc(Cl)cc(Cl)c1,[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],1.1701929410730236
CC(=O)N(C)c1ccccc1,[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.8777135198659413
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1,[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][P],1.2362544398129904
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,[C][O][C][C][C][C][C][=Branch1][=Branch1][=N][O][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],-0.5061175894536292
N[C@@H](Cc1ccc(F)cc1)C(=O)O,[N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O],-2.66137398584504
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],-2.0090166857878695
Cc1ccc(/C=C(\C#N)C(N)=O)cc1,[C][C][=C][C][=C][Branch1][N][/C][=C][Branch1][Ring1][\C][#N][C][Branch1][C][N][=O][C][=C][Ring1][=N],-0.06020247295885465
Nc1ccccc1[N+](=O)[O-],[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],-2.5787971124200815
CC(C)CCOc1ccc(N)cc1,[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0.41874339290590334
CC(C)Cc1ccc([C@H](C)C(=O)NS(C)(=O)=O)cc1,[C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C],-1.323628636360716
NNCCc1ccccc1,[N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.794316814882978
O=[N+]([O-])c1ccc(O)cc1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-0.5474060261661083
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2O[C@H](C)C(=O)O)c(C)c1,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],-2.1163666212403154
N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1,[N][#C][C][=C][C][=C][Branch1][C][F][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],-1.9181821250204156
CS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)c1,[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][Cl][=C][Ring2][Ring1][Ring1],-2.4053856782276695
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],-1.2988555743332286
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(N)=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][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1],0.5013202663308617
Cc1cc(N(C)S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O,[C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][N][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],-2.273262680747736
CN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1)S(C)(=O)=O,[C][N][Branch2][Ring2][=Branch1][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][=C][Ring2][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],-2.4549318022826445
CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1,[C][C][N][Branch1][Ring1][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][=C][Ring2][Ring1][Branch1],-1.232794075593262
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],-1.084155703428337
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C(F)(F)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][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch1],-1.2740825123057409
CCS(=O)(=O)c1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][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],-2.331066492145207
O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(Cl)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][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-1.042867266715858
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],-1.3071132616757244
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)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][C][=C][Ring2][Ring1][Ring1],-2.322808804802711
N#Cc1cccc(-c2cccc(C(=O)O)c2)c1,[N][#C][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][Ring1][#C],-1.5383285072656074
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],-1.7447706908280034
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],-2.5457663630500984
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],-2.1576550579527947
Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O,[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][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],-1.662193817403045
CCC(Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)O,[C][C][C][Branch2][Ring2][Branch2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][O],-1.5300708199231117
CCSc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1,[C][C][S][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][=C][Ring2][Ring1][Branch1],-0.5143752767961249
O=C(O)COc1ccc([N+](=O)[O-])cc1-c1ccccc1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],-2.3558395541726944
COc1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1,[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][=C][Ring2][Ring1][Branch1],-1.5465861946081032
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],-1.992501311102878
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)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][Cl][=C][Ring2][Ring1][Ring1],-2.141139683267803
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1,[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][Cl][=C][Ring2][Ring1][=Branch1],-2.2154588693502655
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],0.195785834658516
CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N,[C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][O][N][C@@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][#N],0.8894315714281658
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1,[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][=C][Ring2][Ring1][Branch1],-2.504477926337619
N#Cc1ccc(OCC(=O)O)c(-c2ccccc2)c1,[N][#C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P],-2.6778893605300316
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],0.3609395815084327
CN(c1ccc(-c2cc(F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O,[C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][S][Branch1][C][C][=Branch1][C][=O][=O],-2.752208546612494
O=C(O)COc1ccc(Br)cc1-c1ccccc1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.662193817403045
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2CCC(=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][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1],-1.1584748895107995
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)cc1,[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][=C][Ring2][Ring1][C],-2.4301587402551568
CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C#N)cc2)cc1,[C][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C],1.104131442333057
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NS(C)(=O)=O)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][P][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C][Ring2][Ring1][#Branch2],-0.26664465652125013
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(NC(C)=O)cc2)c2cccc(F)c2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][P][C][C][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],0.20404352200101203
CC(=O)Nc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][S],0.6086702017833073
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(C)=O)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][=C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch2],-0.06020247295885465
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(C#N)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch1],0.4930625789883657
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0.6912470752082657
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)c(F)c(F)c2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][#Branch2][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring2][Ring1][N],0.31965114479595336
CN(C(=O)Cc1ccc(Cl)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.104131442333057
CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0.195785834658516
CCN(C(=O)Cc1ccc(C#N)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.43443893603289
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(Cl)c2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][Ring2][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],0.1710127726310287
COC(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][S],1.5170158094578483
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][S][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch2],-0.3574792172887043
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][O],0.03063208780859971
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(Cl)c2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][O],0.4517741422758867
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][S][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch2],-0.6464982742760583
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(=O)C(C)(C)C)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][C][Ring2][Ring1][N],0.674731700523274
CN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0.11320896123355768
C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][=C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0.773823948633224
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][Ring1][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch2],-0.23361390715126698
CN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.104131442333057
CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.5995926828828064
CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.2692851891829737
COc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][S][O][C],1.0215545689080987
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][Ring2][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2],0.6086702017833073
CN(C(=O)Cc1ccc(O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0.9389776954831404
CN(C(=O)Cc1ccc(C#N)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.2692851891829737
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],0.864658509400678
Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][=N][C][=C][Ring2][Ring1][C][F][N][Ring2][Ring1][Branch2][C][Branch1][C][C][C],0.5013202663308617
Cc1ncc(-c2ccnc(Nc3ccccc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][N][Ring2][Ring1][C][C][Branch1][C][C][C],1.1701929410730236
CCn1c(-c2ccnc(Nc3ccc(C(=O)NC)cc3)n2)cnc1C,[C][C][N][C][Branch2][Ring1][=N][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2][=N][Ring1][P][=C][N][=C][Ring2][Ring1][=Branch1][C],0.30313577011096166
Cc1ncc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][O][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][Ring1][S][N][Ring2][Ring1][Branch1][C][Branch1][C][C][C],0.18752814731602038
CCn1c(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)cnc1C,[C][C][N][C][Branch2][Ring2][Ring2][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch1][=C][N][=C][Ring2][Ring1][#Branch2][C],0.22881658402849936
Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1][N][Ring2][Ring1][O][C][Branch1][C][C][C],-0.1675524084113003
COc1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],1.0463276309355865
Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCO)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][N][Ring2][Ring1][Branch2][C][Branch1][C][C][C],-0.06020247295885465
Cc1ncc(-c2nc(Nc3ccc(C(N)=O)cc3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][N][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][C][=C][Ring1][S][F][N][Ring2][Ring1][=Branch1][C][Branch1][C][C][C],0.44351645493339104
Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][Branch2][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#C][=N][C][=C][Ring2][Ring1][=Branch1][F][N][Ring2][Ring1][N][C][Branch1][C][C][C],0.08017821186357435
COCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1,[C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],0.32790883213844935
Cc1ncc(-c2ccnc(Nc3ccc(F)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][N][Ring2][Ring1][Ring1][C][Branch1][C][C][C],1.2032236904430071
Cc1ncc(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][O][C][=C][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring1][S][N][Ring2][Ring1][Branch1][C][Branch1][C][C][C],1.1123891296755526
Cc1ncc(-c2ccnc(Nc3ccc(C#N)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=C][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring1][#C][N][Ring2][Ring1][Ring2][C][Branch1][C][C][C],1.2032236904430071
Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][C][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1][N][Ring2][Ring1][O][C][Branch1][C][C][C],-0.6960443983310332
Cc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)n1C,[C][C][=N][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1][C],-0.46482915274114994
CNC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)cc1F,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1][F],0.9472353828256364
CCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],0.9967815068806114
CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][F],0.6499586384957867
Cc1cc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)ccc1C(=O)N(C)C,[C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],0.575639452413324
Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][P][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][=N][Ring2][Ring1][C][N][Ring2][Ring1][#Branch1][C][Branch1][C][C][C],0.23707427137099538
Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)c(F)c3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][Branch1][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][N][=N][C][=C][Ring2][Ring1][Ring1][F][N][Ring2][Ring1][=Branch2][C][Branch1][C][C][C],0.8068546980032074
Cc1ncc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][F][=C][Ring1][#Branch2][=N][Ring1][P][N][Ring2][Ring1][=Branch1][C][Branch1][C][C][C],0.526093328358349
CNC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)cc1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1],0.6912470752082657
Cc1ncc(-c2nc(Nc3ccc(C(N)=O)c(F)c3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][S][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][F][=C][Ring1][#Branch2][=N][C][=C][Ring1][P][F][N][Ring2][Ring1][#Branch1][C][Branch1][C][C][C],0.8068546980032074
Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][Ring2][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][N][=N][Ring2][Ring1][Ring1][N][Ring2][Ring1][Branch2][C][Branch1][C][C][C],0.4765472043033744
CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],0.43525876759089505
COc1ccc(Oc2cccc(CN3CCCC(n4cc(C)c(=O)[nH]c4=O)C3)c2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][C][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],0.8316277600306947
Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Branch1][Ring2][C@H1][C][C][C][N][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][O][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][C][=O],-2.099851246555324
CC[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@@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],-1.6043900060055742
Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch2][Ring1][#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][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#C][=O],-2.2072011820077697
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],-0.39876765400118347
Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(F)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch2][Ring1][#C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#C][=O],-2.6366009238175523
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],-2.033789747815357
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],-1.034609579373362
Cc1ccc(Oc2cccc(CN3CCCC(n4cc(C)c(=O)[nH]c4=O)C3)c2)cc1,[C][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][C][C][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],1.005039194223107
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],-0.654755961618554
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],-0.15929472106880446
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],-2.000758998445374
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],-0.39050996665868765
Cc1cn([C@H]2CCCN(Cc3cccc(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][Ring2][C@H1][C][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][=C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][N][=O],1.252769814497982
Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][O][C@H1][C][C][C][N][Branch2][Ring1][#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][#C][=O],-2.240231931377753
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],-0.8611981451809496
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],-0.8859712072084371
Cc1cccc(Oc2cc(CN3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)O)c1,[C][C][=C][C][=C][C][Branch2][Ring2][=N][O][C][=C][C][Branch2][Ring1][O][C][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][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][S],-2.46318948962514
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],-1.0180942046883703
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],-0.14277934638381282
Cc1cn(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][Ring2][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][N][=O],1.005039194223107
CC[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@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],-1.6043900060055742
CCC[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@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],-1.2905978869907326
Cc1cn(C2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring1][P][C][C][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][O][=O],0.7242778245782491
CCC[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@@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],-1.373174760415691
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cc(F)cn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][C][=C][N][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][N][Ring1][O][Ring1][Branch2][=N][Ring2][Ring1][C],0.8564008220581824
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][P][C][=C][N][=C][C][Branch1][C][F][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring1][P],1.104131442333057
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(N(C)C)cn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][C][=C][N][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][N][Ring1][N][Ring1][=Branch2][=N][Ring2][Ring1][Ring1],1.5995926828828064
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(OC)cccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][C][=C][N][Ring1][O][Ring1][Branch2][=N][Ring2][Ring1][C],1.104131442333057
CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc5ccccn45)n3)cc2)CC1,[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.5426087030433406
COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],0.8564008220581824
COc1cc(N2CCN(C(N)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],0.9389776954831404
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],1.2692851891829737
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],0.6086702017833073
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(F)ccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][P][C][=C][N][=C][C][=C][Branch1][C][F][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring1][P],1.2692851891829737
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(C)cccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][P][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring1][P],0.8564008220581824
COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],0.195785834658516
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C#N)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][P],0.526093328358349
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(CO)ccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][=C][N][=C][C][=C][Branch1][Ring1][C][O][C][=C][N][Ring1][O][Ring1][Branch2][=N][Ring2][Ring1][C],0.773823948633224
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(C#N)ccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][=C][N][=C][C][=C][Branch1][Ring1][C][#N][C][=C][N][Ring1][O][Ring1][Branch2][=N][Ring2][Ring1][C],0.11320896123355768
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(CO)cccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Ring1][C][O][=C][C][=C][N][Ring1][O][Ring1][Branch2][=N][Ring2][Ring1][C],0.773823948633224
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(Cl)ccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][P][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring1][P],1.682169556307765
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Br)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],1.2692851891829737
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(OC)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][Ring1][O][C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][P],0.8564008220581824
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(N)cccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][P][C][=C][N][=C][C][Branch1][C][N][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring1][P],1.0215545689080987
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(C)ccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][P][C][=C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring1][P],0.9389776954831404
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nccc(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C],0.6912470752082657
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],1.2279967524704944
COc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],0.773823948633224
O=C(O)[C@@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)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][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],0.27836270808347435
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],-0.0684601603013503
O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)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][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],0.27836270808347435
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],0.3113934574534577
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],-1.1254441401408162
O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)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][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],0.674731700523274
COc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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],0.5013202663308617
O=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=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],0.4270010802483994
N#Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][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],-0.035429410931366964
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],-0.2170985324662753
N#Cc1cccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[N][#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],0.08017821186357435
Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][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],0.3113934574534577
O=C(O)[C@H](Cc1ccccc1F)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][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],0.34442420682344105
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],0.3609395815084327
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],0.6995047625507613
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],0.5591240777283324
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],-0.29141771854873766
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],0.30313577011096166
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],0.022374400466103693
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],0.674731700523274
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],0.0058590257811120235
O=C(O)[C@H](Cc1ccc(Cl)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][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],0.575639452413324
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],-0.13452165904131697
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],0.8151123853457031
COCCNC(=O)c1cccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)c1,[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],0.864658509400678
COCCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][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],0.7573085739482324
COCCC(=O)Nc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][O][C][C][C][=Branch1][C][=O][N][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],0.5095779536733573
COCCNCc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][O][C][C][N][C][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],-0.2501292818362585
CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(C)cc3n2)cc1,[C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][=N][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],1.062843005620578
CN(C)CCNCc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][N][Branch1][C][C][C][C][N][C][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],-0.6299828995910667
COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1C,[C][O][C][C][N][C][=Branch1][C][=O][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][C],0.5095779536733573
CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(C)c3n2)cc1,[C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][Ring1][=N][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],1.0711006929630738
COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccnc(C)c4)ccc3n2)cc1,[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],1.153677566388032
COCCC(=O)N(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][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],0.8811738840856697
COCCN(C)Cc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][O][C][C][N][Branch1][C][C][C][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],0.4022280182209117
COCCC(=O)NC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][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],0.674731700523274
CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][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],0.10495127389106203
CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][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],0.8398854473731907
COc1cc2nc(Nc3ccc([C@@H](C)NC(C)=O)cc3)ncc2cc1-c1ccncc1,[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C@@H1][Branch1][C][C][N][C][Branch1][C][C][=O][C][=C][Ring1][N][=N][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],0.7820816359757197
COCCC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][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],0.7325355119207447
COCCOc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][O][C][C][O][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],0.773823948633224
CC(=O)Nc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C][=Branch1][C][=O][N][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],0.7242778245782491
CC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][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],0.8316277600306947
CC(=O)NC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C][=Branch1][C][=O][N][C][Branch1][C][C][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],0.773823948633224
CC(=O)N(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C][=Branch1][C][=O][N][Branch1][C][C][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],0.5921548270983157
COc1cc(-c2ccncc2)cc2cnc(Nc3ccc([C@@H](C)NC(C)=O)cc3)nc12,[C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C@@H1][Branch1][C][C][N][C][Branch1][C][C][=O][C][=C][Ring1][N][N][=C][Ring2][Ring1][=N][Ring2][Ring1][Ring1],0.46828951696087834
COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4OC)ccc3n2)cc1,[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][C][=C][C][Ring1][=C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],0.8068546980032074
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN(C)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][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C],-0.20884084512377948
COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],1.1867083157580154
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],0.5426087030433406
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1OC,[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][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],0.6499586384957867
c1ccc(Nc2ccnc3ccccc23)cc1,[C][=C][C][=C][Branch1][S][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P],0.5095779536733573
COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],1.104131442333057
COc1cc2ncc(C(N)=O)c(Nc3ccccc3F)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],0.5343510157008451
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],0.872916196743174
COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC,[C][O][C][C][O][C][=C][C][=N][C][=C][C][Branch1][P][N][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C],0.39397033087841604
COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN(C)C,[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C],1.0298122562505947
COc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],0.8233700726881991
COc1cc2ncc(C(N)=O)c(Nc3ccccc3Cl)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],0.6004125144408117
COc1cc2ncc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],0.5426087030433406
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],0.8564008220581824
COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],1.0215545689080987
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,[C][C][N][Branch1][Ring1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][O],0.6086702017833073
COc1cc2c(Nc3ccc(F)cc3F)c(C(N)=O)cnc2cc1NCCN(C)C,[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C],-0.373994591973696
COc1cc2ncc(C(N)=O)c(Nc3cc(F)ccc3F)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C],0.6086702017833073
COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc(OC)c1,[C][O][C][=C][C][Branch2][Ring1][N][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],1.104131442333057
COc1cc2ncc(C(N)=O)c(Nc3ccccc3C)c2cc1OC,[C][O][C][=C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],1.0215545689080987
COc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1OC,[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][O][C],0.9720084448531237
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,[O][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],1.104131442333057
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],-1.61264769334807
Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1C(C)C(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][O],1.153677566388032
CC(=O)Nc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],-1.6209053806905658
Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)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][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],0.58389713975582
Cc1c(Sc2ccc(Cl)cc2)c2ccc(S(C)(=O)=O)cc2n1CC(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O],-1.133701827483312
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],-0.26664465652125013
COc1ccc(Sc2c(C)n(CC(=O)O)c3ccc(C)cc23)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],-0.9520327059484038
Cc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],0.01411671312360804
Cc1ccc2c(c1)c(Sc1ccccc1)c(CC(=O)O)n2C,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][P][C],-0.3492215299462085
Cc1c(Sc2ccc(Cl)cc2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O],-1.3401440110457077
Cc1c(F)ccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],0.05540514983608703
Cc1ccc2c(c1)c(Sc1cccc(Cl)c1)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],-0.2583869691787543
Cc1c(Sc2ccc(Cl)cc2)c2cccc(Cl)c2n1CC(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-0.13452165904131697
Cc1c(Sc2ccc(Cl)cc2)c2ccc(Cl)cc2n1CC(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],0.28662039542597
Cc1ccc2c(c1)c(Sc1ccccc1Cl)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][C][C][N][Ring1][#C][C][C][=Branch1][C][=O][O],-0.373994591973696
Cc1c(Sc2ccc(Cl)cc2)c2c(Cl)cccc2n1CC(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-0.010656348903879644
Cc1ccc2c(c1)c(Sc1ccc(S(C)(=O)=O)cc1)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-1.852120626280449
Cc1c(Sc2ccc(Cl)cc2)c2c(S(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][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O],-1.3071132616757244
CNC(=O)c1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],-2.520993301022611
CCN(C(C)=O)c1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],-0.4565714653986541
Cc1c(Sc2ccc(Cl)cc2)c2c(C#N)c(Cl)ccc2n1CC(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2][C][C][=Branch1][C][=O][O],-0.46482915274114994
Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4Cl)CC3)CC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][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][C][=C][Ring2][Ring1][P],-0.5308906514811166
O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.3079330932337293
COc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,[C][O][C][=C][C][=C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.6382405869335624
Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4)CC3)CC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][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][Ring2][C][=C][Ring2][Ring1][S],-0.46482915274114994
Cc1cccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[C][C][=C][C][=C][C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.26664465652125013
Cc1c(Cl)ccc(OC2CCN(C3CCN(C(=O)NS(=O)(=O)c4ccc(N(C)C)cc4)CC3)CC2)c1Cl,[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Branch1][Branch1][O][C][C][C][N][Branch2][Ring2][Branch2][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O][=C][Ring2][Ring2][Ring1][Cl],-0.13452165904131697
CN(C)c1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.3822522793161918
COc1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-1.0511249540583536
Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(F)c(F)c4)CC3)CC2)cc1,[C][C][=C][C][=C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][P],-1.1667325768532952
CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.3492215299462085
Cc1ccc(S(=O)(=O)N(C)C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,[C][C][=C][C][=C][Branch2][Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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][Ring2][C],1.921642489240144
O=C(NS(=O)(=O)c1cccc(Cl)c1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][#Branch2][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],0.3774549561934244
Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4C)CC3)CC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][P],-0.3079330932337293
O=C(NS(=O)(=O)c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.5474060261661083
Cc1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.373994591973696
N#Cc1cccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[N][#C][C][=C][C][=C][C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.29141771854873766
O=C(NS(=O)(=O)c1ccccc1Cl)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.1923254704387878
Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1,[C][C][=C][C][=C][Branch2][Branch1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][C][C][Branch1][P][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][Cl][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring2][C],0.03063208780859971
O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][#Branch2][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],0.3526818941659367
O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][C][Branch2][Ring1][#Branch2][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],0.6417009511532907
NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][#Branch2],0.5921548270983157
CS(=O)(=O)NCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.05194478561635863
CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.03063208780859971
COc1ccc(C(C)NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][O][O][C],-0.2996754058912335
CC(=O)NCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.195785834658516
CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(F)cc1,[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.195785834658516
C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.9389776954831404
CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.44351645493339104
C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.41874339290590334
CN(C)C(=O)CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.195785834658516
CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1,[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],0.0058590257811120235
CN(Cc1ccc(Cl)cc1)C(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1,[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S],0.526093328358349
NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][#C],0.03063208780859971
NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][=N],0.27836270808347435
CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(S(C)(=O)=O)cc1,[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],-0.9602903932908996
CN(C)CCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[C][N][Branch1][C][C][C][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.6299828995910667
NC(=O)C(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[N][C][=Branch1][C][=O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.03063208780859971
COCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1,[C][O][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.6499586384957867
NC1(C(=O)NC(CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][N],0.195785834658516
COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3,[C][O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][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][Branch2],0.195785834658516
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(C(F)(F)F)cc4c3C2)CC1,[N][#C][C][Branch2][Ring2][#C][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][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][Ring1][P][C][C][Ring2][Ring1][#C],1.682169556307765
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1,[N][#C][C][Branch2][Ring2][Branch2][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][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][N],1.2279967524704944
CS(=O)(=O)c1ccc2c3c([nH]c2c1)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Branch2][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][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][Ring2][Ring1][=Branch2],-0.5474060261661083
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4cccc(F)c4c3C2)CC1,[N][#C][C][Branch2][Ring2][Branch2][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][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][N],0.8564008220581824
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1,[N][#C][C][Branch2][Ring2][Branch2][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][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][N],0.6912470752082657
Cc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3,[C][C][=C][C][=C][C][C][=C][Branch1][#Branch1][NH1][C][Ring1][=Branch2][=Ring1][Branch1][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][Ring2][Ring1][Branch2],0.68298938786577
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccccc4c3C2)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][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N][C][C][Ring2][Ring1][O],0.4104857055634077
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(C(F)(F)F)cccc4c3C2)CC1,[N][#C][C][Branch2][Ring2][#C][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][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][Ring1][P][C][C][Ring2][Ring1][#C],1.3105736258954528
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)CC1,[N][#C][C][Branch2][Ring2][Branch2][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][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][N],1.1784506284155194
CS(=O)(=O)c1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][C][=C][Branch1][#Branch1][NH1][C][Ring1][=Branch2][=Ring1][Branch1][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][Ring2][Ring1][Branch2],-0.3822522793161918
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)CC1,[N][#C][C][Branch2][Ring2][Branch2][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][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][N],0.7903393233182157
CC(C)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3,[C][C][Branch1][C][C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][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][Branch2],1.5995926828828064
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(F)cccc4c3C2)CC1,[N][#C][C][Branch2][Ring2][Branch2][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][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][N],0.716020137235753
CS(=O)(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][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][Branch2],-0.5474060261661083
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4cc(F)ccc4c3C2)CC1,[N][#C][C][Branch2][Ring2][Branch2][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][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][N],0.68298938786577
CCOc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3,[C][C][O][C][=C][C][=C][C][C][=C][Branch1][#Branch1][NH1][C][Ring1][=Branch2][=Ring1][Branch1][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][Ring2][Ring1][Branch2],0.773823948633224
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(OC(F)(F)F)cccc4c3C2)CC1,[N][#C][C][Branch2][Ring2][P][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][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][O][C][=Ring1][=C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][S],1.525273496800344
Clc1cccc(Nc2ncnc3ccccc23)c1,[Cl][C][=C][C][=C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P],1.43443893603289
COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],0.9389776954831404
Cc1ccccc1Nc1ncnc2ccccc12,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.5673817650708284
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](C)C(N)=O,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Branch1][C][N][=O],1.0380699435930905
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],0.9802661321956198
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],0.3609395815084327
COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC,[C][O][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][=C][Ring2][Ring1][C][O][C],1.104131442333057
COc1cc2ncnc(Nc3ccccc3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring1][P][O][C],0.7242778245782491
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],1.2692851891829737
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],1.244512127155486
COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],0.773823948633224
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][Branch1][C][N][=O],1.054585318278082
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][C][C][C],0.6086702017833073
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(C)C,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][Branch1][C][C][C],0.905946946113157
Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1,[N][C][=C][C][=C][N][=C][N][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=C][Ring2][Ring1][Ring1],0.39397033087841604
c1ccc(Nc2ncnc3ccccc23)cc1,[C][=C][C][=C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P],0.6417009511532907
COc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],0.773823948633224
Cc1cccc(Nc2ncnc3ccccc23)c1,[C][C][=C][C][=C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P],0.864658509400678
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2F)nc2nc(N)sc12,[C][C][Branch1][C][C][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],1.9299001765826398
C[C@@H](O)[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,[C][C@@H1][Branch1][C][O][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],0.5508663903858367
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12,[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],1.682169556307765
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],0.7903393233182157
C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2)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][Cl][=C][Ring1][#Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],0.9472353828256364
CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,[C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],0.9967815068806114
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],0.58389713975582
CCC[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12,[C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],1.3518620626079316
Nc1nc2nc(SCc3ccccc3)nc(N)c2s1,[N][C][=N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][N][=C][Ring1][#C][S][Ring2][Ring1][C],0.773823948633224
CC[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12,[C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],0.9142046334556531
Nc1nc2nc(SCc3cccc(F)c3F)nc(O)c2s1,[N][C][=N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][Branch1][C][O][=C][Ring1][P][S][Ring2][Ring1][Ring2],0.27836270808347435
C[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)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][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],0.7903393233182157
CC[C@@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12,[C][C][C@@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][C][=Ring1][=Branch1],0.68298938786577
CC(C)C[C@H](CO)Nc1nc(SCc2cccc(C#N)c2)nc2nc(N)sc12,[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],1.43443893603289
CNc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1,[C][N][C][=N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2],1.2692851891829737
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],0.9307200081406447
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NS(C)(=O)=O)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][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][S][C][Ring2][Ring1][Branch2][=Ring1][#Branch2],-1.0263518920308663
CC[C@H](NC(=O)c1c(S(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8316277600306947
CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.2858005638679655
CC[C@H](NC(=O)c1c([S+]([O-])C(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S+1][Branch1][C][O-1][C][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3601197499504276
CC[C@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.665654181622773
CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(Br)ccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8398854473731907
CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(F)ccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.2032236904430071
CC[C@H](NC(=O)c1c(N)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5583042461703274
CC[C@H](NC(=O)c1c(N)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4261812486903944
CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(CN(C)C)ccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],0.48480489164587004
CC[C@H](NC(=O)c1c([S+]([O-])CC)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][S+1][Branch1][C][O-1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.062843005620578
CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.442696623375386
CC[C@H](NC(=O)c1c(CC[S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][C][S+1][Branch1][C][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8151123853457031
CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(Cl)ccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.7490508866057364
CC[C@H](NC(=O)c1c(CS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8976892587706614
CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8068546980032074
CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5591240777283324
CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8316277600306947
CNCC[C@@H](Oc1ccccc1C)c1ccccc1,[C][N][C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.7951366464409831
CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,[C][N][C][C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.22535621980877116
NC(=O)c1ccccc1OCc1ccccc1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.27836270808347435
CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,[C][N][C][C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.1675524084113003
CCCc1c(OCc2ccc(C(=O)O)c(Br)c2)ccc(C(C)=O)c1O,[C][C][C][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Br][=C][Ring1][#Branch2][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Branch1][O],0.11320896123355768
N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1,[N][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C@H1][Branch1][Ring2][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.1584748895107995
OCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1,[O][C][C][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.674731700523274
CCCc1c(OCc2ccc(C(=O)O)cc2)ccc(C(C)=O)c1O,[C][C][C][C][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring2][O],-0.05194478561635863
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,[C][N][C][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.20058315778128363
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],-1.0676403287433454
CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1,[C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.7125597730160248
N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1,[N][#C][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][C@H1][Branch1][Ring2][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.1502172021683037
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],-0.4070253413436793
N#Cc1cc(Cl)ccc1O[C@H](CCN)c1ccccc1,[N][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C@H1][Branch1][Ring2][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.034609579373362
CNCCC(Oc1ccccc1OC)c1ccccc1,[C][N][C][C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.6043900060055742
O=C(Cc1ccc(OCc2ccccc2)cc1)NO,[O][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][O],-0.20058315778128363
Nc1ccc(OCc2ccccc2)cc1,[N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],0.03063208780859971
COC(=O)CCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O,[C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O],0.6582163258382824
Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0.05540514983608703
COC(=O)CCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O,[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O],0.46003182961838274
O=C1C(=O)c2ccccc2-c2ccccc21,[O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],0.3609395815084327
Nc1cccc2c1-c1ccccc1C(=O)C2=O,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=O],0.1214666485760537
COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O,[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O],0.3609395815084327
Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O,[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O],0.18752814731602038
Nc1ccc2c(c1)C(=O)C(=O)c1cc(N)ccc1-2,[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][=C],-0.3657369046312001
CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0.5508663903858367
CCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0.5343510157008451
O=C1C(=O)c2ccc([N+](=O)[O-])cc2-c2ccccc21,[O][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],0.32790883213844935
COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cc(NC(=O)CCC(=O)OC)ccc1-2,[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1],0.41874339290590334
COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0.6086702017833073
O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21,[O][=C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],0.21230120934350769
Nc1cccc2c1C(=O)C(=O)c1ccccc1-2,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],0.6499586384957867
O=C1C(=O)c2cccc([N+](=O)[O-])c2-c2ccccc21,[O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],0.3609395815084327
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],-0.7951366464409831
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],0.3609395815084327
CN(C)CC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],0.0719205245210787
CN(C)CC(O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][C][=C][C][Branch2][Ring1][Ring1][N][Branch1][Ring2][C][C][#N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],0.195785834658516
C#CCN(c1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1)c1cc(Cl)ccc1Cl,[C][#C][C][N][Branch2][Ring2][Ring2][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],0.8564008220581824
Cc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1,[C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.13452165904131697
Cc1ccc(F)c(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1,[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][S][N][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring1][P][=C][Ring2][Ring1][=Branch2],0.773823948633224
O=C(O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],-0.423540716028671
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],0.6086702017833073
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2],-0.48134452742614164
c1ccc(Nc2ccnc(Nc3ccccc3)n2)cc1,[C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2],1.566561933512823
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1],0.27836270808347435
Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1,[C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Branch1][N][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N],0.3609395815084327
Cc1ccc(F)c(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)c1,[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][Branch1][N][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N],-0.05194478561635863
NC(=O)Nc1cc(-c2cccc(O)c2)sc1C(N)=O,[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][S][C][=Ring1][N][C][Branch1][C][N][=O],0.03888977515109536
NC(=O)c1sc(-c2ccccc2)cc1N,[N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][N],0.13798202326104536
CN(CCO)Cc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,[C][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][N][C][=C][Ring2][Ring1][C],-0.9850634553183871
CNC(=O)c1cc(-c2ccccc2)sc1NC(N)=O,[C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][N][C][Branch1][C][N][=O],0.8481431347156864
NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N,[N][C][=Branch1][C][=O][C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Ring1][N][N],0.9389776954831404
NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,[N][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Branch1][C][N][=O],0.21230120934350769
COCCOCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,[C][O][C][C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][N][C][=C][Ring2][Ring1][C],0.03888977515109536
CNC(=O)Nc1cc(-c2ccccc2)sc1C(N)=O,[C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][Branch1][C][N][=O],0.4517741422758867
NC(=O)c1cc(-c2ccccc2)sc1N,[N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][N],0.44351645493339104
CN(C)CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][N][C][=C][Ring2][Ring1][C],-0.8281673958109664
CN(C)CCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,[C][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][N][C][=C][Ring2][Ring1][C],-1.2575671376207493
NC(=O)Nc1cc(-c2ccccc2)sc1C(N)=O,[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][Branch1][C][N][=O],0.2205588966860037
COCCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,[C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][N][C][=C][Ring2][Ring1][C],0.14623971060354102
COCCNCc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,[C][O][C][C][N][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][N][C][=C][Ring2][Ring1][C],-1.0676403287433454
COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1],0.7325355119207447
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1],1.104131442333057
COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12,[C][O][C][=C][C][Branch1][C][O][=C][C][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][=C],-0.13452165904131697
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][O][C],0.526093328358349
O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c12,[O][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2],0.23707427137099538
O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2cc(O)cc(O)c12,[O][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],0.8894315714281658
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1],0.24533195871349103
COc1ccccc1-c1coc2cc(O)ccc2c1=O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O],0.31965114479595336
O=c1c(-c2ccc(F)cc2)coc2cc(O)cc(O)c12,[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],1.1867083157580154
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,[O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2],0.7407931992632407
CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][C][Ring1][=N][=C][Ring1][P],1.5748196208553193
O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12,[O][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],-0.23361390715126698
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C],0.7325355119207447
Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1,[C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6499586384957867
Nc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1,[N][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],1.062843005620578
Cc1ccccc1C(=O)NCC12CC3CC(CC(C3)C1)C2,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],1.7482310550477318
O=C(O)CNCCNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1,[O][=C][Branch1][C][O][C][N][C][C][N][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],-0.184067783096292
COc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1,[C][O][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],1.8390656158151852
COc1ccccc1C(=O)NCC12CC3CC(CC(C3)C1)C2,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],1.8720963651851688
CNC[C@H](O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1,[C][N][C][C@H1][Branch1][C][O][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],-0.6217252122485708
O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl,[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.5583042461703274
O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1,[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6904272436502608
O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Br,[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],1.6408811195952862
Nc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl,[N][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][Cl],0.9307200081406447
CN(C)C[C@H](O)Cc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1,[C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][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],0.022374400466103693
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OCCCNCCCO)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][#Branch2][O][C][C][C][N][C][C][C][O][=C][C][=C][Ring1][#C][Cl],-0.6217252122485708
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(Cl)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][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],1.8225502411301941
CN1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC1,[C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C],0.5178356410158533
CN1CCN(C(=O)c2cc3ccccc3n2C)CC1,[C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring2][Ring1][C],-0.373994591973696
CCN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,[C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C],0.8068546980032074
CCN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,[C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C],0.09669358654856601
CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,[C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C],0.195785834658516
O=C(c1cc2ccccc2[nH]1)N1CCNCC1,[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1],-1.2905978869907326
CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,[C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P],-0.3822522793161918
Cc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1,[C][C][=C][C][=C][NH1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C],0.04714746249359138
CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,[C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C],-0.15929472106880446
O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCNCC1,[O][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][N][C][C][Ring1][=Branch1],-0.423540716028671
COc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1,[C][O][C][=C][C][=C][NH1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C],-0.4483137780561583
CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,[C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P],-0.17581009575379614
CC1CN(C(=O)c2cc3ccccc3[nH]2)CCN1,[C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][N][Ring1][P],-1.0098365173458745
CN(C)S(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1,[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],0.7985970106607113
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3c(F)cccc23)CC1,[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][S][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2],0.6912470752082657
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4cc(S(C)(=O)=O)ccc34)CC2)c1Cl,[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Branch1][Ring2][O][C][C][C][N][Branch2][Ring2][#Branch1][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#C][Ring1][#Branch2][C][C][Ring2][Ring1][N][=C][Ring2][Ring2][Ring2][Cl],0.5508663903858367
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12,[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][Branch1][C][F][C][=C][C][=C][Ring1][N][Ring1][#Branch1],0.8151123853457031
CS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],0.38571264353592
CS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)c[nH]c(=O)c2c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][P][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][Ring1][S][=C][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C],-0.6217252122485708
N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1Cl,[N][#C][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][C][N][Branch2][Ring1][=N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][Cl],0.32790883213844935
CNS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1,[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],0.5013202663308617
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12,[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][=C][C][=C][Ring1][O][Ring1][=Branch1],1.0380699435930905
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)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][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][=N],-0.08497553498634197
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12,[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][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][#Branch1],1.4592119980603777
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(S(C)(=O)=O)ccc23)CC1,[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring2][#Branch1][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#C][Ring1][#Branch2][C][C][Ring2][Ring1][N],0.21230120934350769
NS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],0.0058590257811120235
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],-1.2493094502782536
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],-1.2410517629357576
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],-1.133701827483312
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],-0.7951366464409831
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],-2.231974244035257
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],-0.7868789590984873
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],-1.41446319712817
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],-0.5804367755360916
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],0.15449739794603704
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],-1.4062055097856743
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],-0.5969521502210833
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],0.15449739794603704
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],-0.6712713363035456
Cc1ccc2c(c1)c(-c1ccnc3ccc(C(F)(F)F)cc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O],-0.31619078057622513
Cc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-0.4730868400836458
Cc1ccc2c(c1)c(-c1ccnc3c(F)cccc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-1.3484016983882035
Cc1ccc2c(c1)c(-c1ccnc3c(Cl)cccc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-0.7373328350435123
COc1cccc2c(-c3c(C)n(CC(=O)O)c4ccc(C)cc34)ccnc12,[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][#Branch1][C][=C][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],-1.3814324477581867
Cc1ccc2c(c1)c(-c1ccnc3c(C#N)cccc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Ring1][N][Ring1][Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][C][=Branch1][C][=O][O],-1.3566593857306992
Cc1ccc2c(-c3ccnc4cc(Cl)ccc34)c(C)n(CC(=O)O)c2c1,[C][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],0.20404352200101203
Cc1ccc2c(c1)c(-c1ccnc3c(S(C)(=O)=O)cccc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][=C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O],-2.0668204971853403
Cc1ccc2c(c1)c(-c1cc(C)nc3ccccc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],0.5921548270983157
Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][=C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O],-0.7373328350435123
COc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-0.8281673958109664
Cc1ccc2c(c1)c(-c1ccnc3cc(C(F)(F)F)ccc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][=C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O],-0.31619078057622513
Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][O][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-0.7208174603585207
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1,[O][=C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][N][N][Ring2][Ring1][S],-0.6877867109885373
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1,[O][=C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][N][N][Ring2][Ring1][S],-0.6134675249060749
CCS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][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][=Branch1][C][=O][C][O][Ring2][Ring1][=N],-1.8768936883079363
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(O)cc54)CC3)nc2N1,[O][=C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][N][N][Ring2][Ring1][S],-1.3566593857306992
N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,[N][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][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][=Branch1][C][=O][C][O][Ring2][Ring1][=N],-1.5961323186630783
CC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,[C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][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][=Branch1][C][=O][C][O][Ring2][Ring1][=N],-1.4805246958681366
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(F)cc54)CC3)nc2N1,[O][=C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][N][N][Ring2][Ring1][S],-1.042867266715858
COC(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][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][=Branch1][C][=O][C][O][Ring2][Ring1][=N],-1.1006710781133286
CS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][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][=Branch1][C][=O][C][O][Ring2][Ring1][=N],-2.2072011820077697
COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][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][=Branch1][C][=O][C][O][Ring2][Ring1][=N],-1.0676403287433454
CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][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][=Branch1][C][=O][C][O][Ring2][Ring1][=N],-1.662193817403045
CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,[C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][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][=Branch1][C][=O][C][O][Ring2][Ring1][=N],-1.5796169439780867
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(OC(F)(F)F)cc54)CC3)nc2N1,[O][=C][C][O][C][=C][C][=C][Branch2][Ring2][=N][C][N][C][C][C][N][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Ring1][S][C][C][Ring2][Ring1][Branch2][N][=C][Ring2][Ring1][S][N][Ring2][Ring2][Ring2],-0.2831600312062418
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][#Branch2][C@H1][C][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=C][=O],-0.5556637135086041
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Branch1][=Branch1][C@H1][C][C][C][N][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][C][=O],0.08843589920607037
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],0.15449739794603704
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],-0.035429410931366964
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],0.11320896123355768
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][P][C@H1][C][C][C][N][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][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][P][=O],-2.843043107379948
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(F)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][F][=C][Ring1][#Branch1][=C][Ring1][#C][C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][#C][=O],-0.46482915274114994
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(CO)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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][S][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][S][=O],0.43525876759089505
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(N)=O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][P][C@H1][C][C][C][N][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=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][P][=O],-0.1675524084113003
Cc1cn([C@H]2CCCN(S(=O)(=O)c3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O,[C][C][=C][N][Branch2][Ring2][#Branch1][C@H1][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=N][=O],0.12972433591854934
COc1ccc(S(=O)(=O)N2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)cc1Oc1cccc(Cl)c1,[C][O][C][=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][Ring2][Ring1][Branch2][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],0.46828951696087834
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],0.195785834658516
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(=O)O)c(Oc4ccc(Cl)c(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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][C][=O],-2.504477926337619
O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1,[O][=C][Branch2][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][Ring1][#C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],0.9967815068806114
O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)sc2[nH]1,[O][=C][Branch2][Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][S][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],1.153677566388032
O=C(NC1Cc2ccccc2N(CCCO)C1=O)c1cc2cc(Cl)sc2[nH]1,[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][O][C][Ring1][=C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],1.0958737549905613
CN(C)C(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],0.7490508866057364
NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,[N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],0.872916196743174
O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NC(CO)CO,[O][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][N][C][Branch1][Ring1][C][O][C][O],0.36919726885092835
C[S+]([O-])CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,[C][S+1][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],0.8316277600306947
O=C(N[C@@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1,[O][=C][Branch2][Ring1][#Branch2][N][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][Ring1][#C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],0.9142046334556531
O=C(N[C@H]1Cc2ccccc2N(C[C@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1,[O][=C][Branch2][Ring1][#Branch2][N][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C@H1][Branch1][C][O][C][O][C][Ring1][#C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],0.9142046334556531
O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NO,[O][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][N][O],0.195785834658516
O=C(N[C@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1,[O][=C][Branch2][Ring1][#Branch2][N][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][Ring1][#C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],0.9389776954831404
O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)sc2[nH]1,[O][=C][Branch2][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][Ring1][=N][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],0.7325355119207447
O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO,[O][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][N][C][C][O],0.7325355119207447
N#Cc1cc(S(=O)(=O)NCC(c2ccccc2)N2CCCCCC2)ccc1F,[N][#C][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch2][F],0.4517741422758867
COc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCCCCC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],0.7985970106607113
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1cc(Cl)cc(Cl)c1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],0.9885238195381153
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccc(Br)cc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],0.864658509400678
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],1.7564887423902273
N#Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCCCCC2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],0.575639452413324
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1cccc(C(F)(F)F)c1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],0.7903393233182157
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccc(F)c(F)c1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],0.5591240777283324
CCCS(=O)(=O)c1ccc(C(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)N2CCCCCC2)cc1,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][N][C][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][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],0.955493070168132
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccc(F)c(Cl)c1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],1.5005004347728568
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1cccc(Cl)c1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.013296881565603
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccccc1OC(F)(F)F,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F],1.5913349955403107
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3)cn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2],1.0215545689080987
Cc1cc(COc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)ccn1,[C][C][=C][C][Branch2][Ring2][=Branch1][C][O][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1][=C][C][=N][Ring2][Ring1][O],1.2692851891829737
C[C@@H]1CN(C(=O)OCC(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1,[C][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][F][C][C][N][Ring1][=N][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],0.11320896123355768
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1,[C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],0.963750757510628
C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1,[C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Ring1][=C][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],0.6912470752082657
COc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1,[C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][O][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1],1.3518620626079316
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3F)cn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1],1.1867083157580154
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3C#N)cn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1],0.5343510157008451
Cc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1,[C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][O][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=C][Ring2][Ring1][Ring1],1.3518620626079316
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3c(F)cncc3F)cn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][Branch1][#C][O][C][C][=C][Branch1][C][F][C][=N][C][=C][Ring1][#Branch1][F][C][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1],1.2692851891829737
C[C@@H]1CN(C(=O)OC(C)(C)C#N)CCN1c1ncc(OCc2ccncc2C#N)cn1,[C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][#N][C][C][N][Ring1][=C][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],0.11320896123355768
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3S(C)(=O)=O)cn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C][=N][C][=C][Branch2][Ring1][Ring1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],0.195785834658516
Nc1ccc2ncccc2c1,[N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.6877867109885373
Oc1c(I)cc(I)c2cccnc12,[O][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][=C][C][=C][N][=C][Ring1][N][Ring1][=Branch1],0.022374400466103693
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,[C][C][N][Branch1][Ring2][C][C][O][C][C][C][C][Branch1][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],-1.1502172021683037
Nc1ccc2ccccc2n1,[N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],-0.3822522793161918
NC(=O)c1cc2ccccc2nc1N,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N],-0.9024865818934288
O=C(O)c1ccc2cccc(O)c2n1,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][O],0.9389776954831404
O=[N+]([O-])c1cccc2ccc(C(Cl)(Cl)Cl)nc12,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][N][=C][Ring1][=C][Ring1][#Branch2],1.2692851891829737
c1ccc2ncccc2c1,[C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.06020247295885465
N#Cc1ccc2cccc(O)c2n1,[N][#C][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][O],-0.29141771854873766
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],-1.042867266715858
CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O,[C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][O][O],-1.1915056388807828
Oc1ccnc2ccccc12,[O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-1.1254441401408162
CC(C)NC[C@H](O)COc1cccc2ccccc12,[C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.9685480806333955
COc1ccc2cc(CCC(C)=O)ccc2c1,[C][O][C][=C][C][=C][C][=C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][=C][C][Ring1][O][=C][Ring1][#C],0.7407931992632407
Oc1cccc2ccccc12,[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.27836270808347435
COc1ccc2cc(C(C)C(=O)O)ccc2c1,[C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Ring1][O][=C][Ring1][#C],-1.5961323186630783
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,[C][O][C][=C][C][=C][C][=C][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Ring1][O][=C][Ring1][#C],-1.6787091920880366
CN(C)c1cccc2c(S(=O)(=O)N(C)CC(=O)O)cccc12,[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#C],-2.9834237922023767
CN(C)c1cccc2c(S(N)(=O)=O)cccc12,[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][=C][Ring1][#Branch2],-0.17581009575379614
Oc1ccc(Br)c2ccccc12,[O][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],1.764746429732723
c1ccc2ccccc2c1,[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],0.9307200081406447
CC(C)NC[C@@H](O)COc1cccc2ccccc12,[C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.852940457838454
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,[C][N][Branch1][=C][C][/C][=C][/C][#C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.5508663903858367
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],0.68298938786577
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],1.541788871485336
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],1.9299001765826398
O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1,[O][=C][Branch1][Ring1][N][O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S],-1.1667325768532952
CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1,[C][N][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.6912470752082657
COc1cc(OC)c(S(=O)(=O)N(C)c2ccccc2)cc1NC(C)=O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][C][Branch1][C][C][=O],-0.8777135198659413
CCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1,[C][C][N][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][N][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.0215545689080987
COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)C(C)C)cc1NC(C)=O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O],-0.46482915274114994
O=S(=O)(Nc1cc(F)ccc1F)c1ccc(Cl)cc1,[O][=S][=Branch1][C][=O][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.6086702017833073
CC(O)(C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C(F)(F)F,[C][C][Branch1][C][O][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F],0.7490508866057364
CC(=O)Nc1ccc2nc(-c3cccc(F)c3)cc(O)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][Ring1][=C][=C][Ring2][Ring1][C],0.20404352200101203
COc1cccc2c(O)cc(-c3ccccc3)nc12,[C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][=N],0.11320896123355768
COc1ccc(-c2cc(O)c3cc(Cl)ccc3n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][O][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C],0.44351645493339104
COc1cccc(-c2cc(O)c3cc(NC(C)=O)ccc3n2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][C][O][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][=C][Ring2][Ring1][Branch1],0.20404352200101203
Oc1cc(-c2ccccc2)nc2ccccc12,[O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],0.3113934574534577
O=C(O)c1cc(-c2ccccc2)nc2ccccc12,[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],-2.3640972415151897
Nc1cc(-c2ccccc2)nc2ccccc12,[N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],0.03063208780859971
Oc1ccc(-c2ccc3cc(O)ccc3n2)cc1,[O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][=C][Ring1][P],0.773823948633224
c1ccc(-c2ccc3ccccc3n2)cc1,[C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S],1.5170158094578483
Oc1cccc2nc(-c3ccccc3)cc(O)c12,[O][C][=C][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][O][=C][Ring1][P][Ring1][=N],0.9967815068806114
NS(=O)(=O)c1nc2ccccc2s1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],-0.6712713363035456
CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1,[C][C][C][S][C][=N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=C][S][Ring1][P],-1.373174760415691
Nc1nc2ccc(F)cc2s1,[N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],0.03063208780859971
CCOc1ccc2nc(N)sc2c1,[C][C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2],0.195785834658516
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],-1.51355544523812
CCOc1ccc2nc(NC(=O)CC)sc2c1,[C][C][O][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][S][C][Ring1][#Branch2][=C][Ring1][=C],1.0215545689080987
CCCSc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1,[C][C][C][S][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][=C][Ring1][#C][S][Ring2][Ring1][C],0.6086702017833073
Nc1nc2ccccc2s1,[N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],-0.13452165904131697
Cc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1,[C][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][=C][Ring1][#C][S][Ring2][Ring1][C],-1.042867266715858
Nc1nc2ccc(OC(F)(F)F)cc2s1,[N][C][=N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][S][Ring1][=C],0.9720084448531237
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],0.7903393233182157
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C],-0.5804367755360916
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C(F)(F)F)cc2)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C],0.5673817650708284
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(OC)cc2)C1)C(C)(C)C,[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][C][N][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][S][C][Branch1][C][C][Branch1][C][C][C],-0.5886944628785875
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(O)cc2)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],-1.1502172021683037
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Br)cc2)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],0.625185576468299
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],-0.09323322232883799
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc([N+](=O)[O-])cc2)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][P][C][Branch1][C][C][Branch1][C][C][C],-0.5143752767961249
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(C)(C)C,[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][C][N][Branch1][#C][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][S][C][Branch1][C][C][Branch1][C][C][C],-0.5721790881935958
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2OC)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S][C][Branch1][C][C][Branch1][C][C][C],-0.4565714653986541
NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)c(Cl)c3)sc12,[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][S][C][Ring2][Ring1][Branch2][=Ring1][=N],0.6417009511532907
NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)c(F)c3)sc12,[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][S][C][Ring2][Ring1][Branch2][=Ring1][=N],0.0058590257811120235
NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3)sc12,[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][Ring2][Ring1][#Branch1][=Ring1][N],-0.1262639716988213
NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12,[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][Ring2][Ring1][#Branch1][=Ring1][N],0.5095779536733573
NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(F)cc3F)sc12,[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][S][C][Ring2][Ring1][Branch2][=Ring1][=N],-0.15929472106880446
COc1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][S][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],-0.2831600312062418
COc1cccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=C][C][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][S][S][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],-0.2831600312062418
NC(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1,[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][S][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],-1.5548438819505992
NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)c(F)c3)sc12,[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][S][C][Ring2][Ring1][Branch2][=Ring1][=N],0.4930625789883657
Clc1cccc2cn[nH]c12,[Cl][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1],0.13798202326104536
Fc1ccc2cn[nH]c2c1,[F][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],0.11320896123355768
Nc1n[nH]c2c(Cl)cccc12,[N][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],-0.3822522793161918
Clc1ccc2[nH]ncc2c1,[Cl][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],0.22881658402849936
O=[N+]([O-])c1ccc2[nH]ncc2c1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],0.03063208780859971
c1ccc2[nH]ncc2c1,[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],-0.2170985324662753
Clc1cccc2[nH]ncc12,[Cl][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],0.27836270808347435
Nc1ccc2cn[nH]c2c1,[N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],-1.3566593857306992
COc1cccc2[nH]ncc12,[C][O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],-0.05194478561635863
NC(=O)c1cc(F)cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,[N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],-0.018914036246375294
Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc(C(N)=O)c1,[C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][=Branch2],-0.0684601603013503
NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],-0.4565714653986541
CNC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],-0.1923254704387878
NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c(F)c1,[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1],-0.05194478561635863
Cc1cc(C(N)=O)ccc1O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1,[C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.05540514983608703
Oc1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,[O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],0.11320896123355768
Cc1c(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1C(N)=O,[C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][C][Branch1][C][N][=O],-0.46482915274114994
NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],-0.33270615526121683
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],-1.4887823832106326
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],-1.0015788300033788
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],-0.26664465652125013
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],-0.23361390715126698
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],-1.1419595148258077
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],-1.0180942046883703
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],-0.9850634553183871
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],-1.0263518920308663
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],-1.282340199648237
NC(Cc1c[nH]c2ccccc12)C(=O)O,[N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],-2.752208546612494
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],-1.8851513756504323
N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,[N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],-2.5457663630500984
CCc1cccc2c(C#N)cn(CC(=O)NCCOC)c12,[C][C][C][=C][C][=C][C][C][Branch1][Ring1][C][#N][=C][N][Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring2][Ring1][Ring1][=Ring1][#C],-0.17581009575379614
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],-2.5787971124200815
O=C(O)CSc1c[nH]c2ccccc12,[O][=C][Branch1][C][O][C][S][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],-2.8678161694074356
Clc1ccc2[nH]ccc2c1,[Cl][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],0.9224623207981487
NCCCCCc1c[nH]c2ccc(F)cc12,[N][C][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1],-1.2905978869907326
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O],-2.6778893605300316
O=C(Nc1ccccc1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1F,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.3931504993204111
O=C(Nc1ccccc1)c1ccc(OCCCN2CCCC2)cc1OCc1cccc(F)c1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.244512127155486
O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccc(F)c1,[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],0.8151123853457031
N#Cc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc2cccc(O)c2)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring2][Ring1][P],0.20404352200101203
N#Cc1ccccc1COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1,[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],0.14623971060354102
O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccc(F)cc1,[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.8564008220581824
O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1,[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.7490508866057364
N#Cc1ccccc1COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1ccccc1,[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.4104857055634077
CN(c1ccccc1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1,[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][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],1.0793583803055697
COc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1,[C][O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#C][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][=C][Ring2][Ring2][C],0.8398854473731907
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],0.6417009511532907
COc1cc(CO)cc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1,[C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch2][Ring2][#C][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][=C][Ring2][Ring2][Ring1],0.6912470752082657
CN(c1cccc(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1,[C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][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][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],0.3609395815084327
Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)C(C)C,[C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][Branch2][Ring2][O][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][C][Branch1][C][C][C],1.43443893603289
CCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C,[C][C][N][Branch2][Ring2][O][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][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],1.3518620626079316
COCCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C,[C][O][C][C][N][Branch2][Ring2][O][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][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C],0.526093328358349
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OC(C)C)cc1,[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],0.773823948633224
COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2Br)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Br][C][=C][Ring2][Ring1][N][O][C],1.0958737549905613
COc1cc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C],0.3113934574534577
COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][N],0.8316277600306947
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.4022280182209117
COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][N][O][C],0.7903393233182157
COCCOc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1,[C][O][C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][N],0.4765472043033744
COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(N(C)C)c3)c2)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][O][C],1.244512127155486
CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(OC)cc1,[C][C][C][Branch2][Ring1][#Branch2][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],-0.6382405869335624
CCC(c1nc2ccsc2c(=O)n1Cc1ccc(Cl)cc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][=N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],0.12972433591854934
CCC(NC(=O)c1ccc(C)cc1)c1nc2ccsc2c(=O)n1Cc1ccccc1,[C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6326234322527897
CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1,[C][C][C][Branch2][Ring1][#Branch2][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6464982742760583
CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C(C)C)cc1,[C][C][C][Branch2][Ring1][#Branch2][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],0.46003182961838274
CCC(c1nc2ccsc2c(=O)n1Cc1ccc(C)cc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][=N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.39050996665868765
CCC(c1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][=C][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.010656348903879644
CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][#Branch2][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.29141771854873766
COc1ccc(-c2c(C)c3ccc(OC)cc3oc2=O)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2],0.9472353828256364
O=c1oc2cc(O)ccc2cc1-c1ccc(O)cc1,[O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.6086702017833073
O=c1oc2ccc(O)cc2cc1-c1ccccc1,[O][=C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.7903393233182157
O=c1oc2ccccc2cc1-c1ccccc1,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],0.872916196743174
O=c1oc2ccc(O)cc2cc1-c1ccc(O)cc1,[O][=C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.6086702017833073
O=c1oc2ccccc2cc1-c1ccc(O)cc1,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.6912470752082657
O=c1oc2c(O)cccc2cc1-c1ccc(O)cc1,[O][=C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.526093328358349
Cc1c(-c2ccc(O)cc2)c(=O)oc2cc(O)ccc12,[C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1],0.526093328358349
COCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1,[C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.48480489164587004
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)CCN(C)C)CC4)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Branch1][C][C][=C][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][O][N][Ring2][Ring1][S][C][Branch1][C][C][C],0.29487808276846605
CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1,[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.18752814731602038
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CN(C)C)CC4)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][=C][C][=C][C][=N][C][Branch2][Ring2][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=C][C][Branch1][C][C][C],0.9472353828256364
Cc1ncc(-c2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][=Branch2][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][C][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][F][N][Ring2][Ring1][=N][C][Branch1][C][C][C],0.022374400466103693
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][N][C][=C][C][=N][C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][Ring1][O][C][=C][Ring1][P][=N][Ring2][Ring1][Branch2][N][Ring2][Ring1][=N][C][Branch1][C][C][C],-0.010656348903879644
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][Branch2][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][C][=C][Ring1][S][=N][Ring2][Ring1][#Branch1][N][Ring2][Ring1][N][C][Branch1][C][C][C],-0.39050996665868765
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring1][S][=N][Ring2][Ring1][#Branch1][N][Ring2][Ring1][N][C][Branch1][C][C][C],0.336166519480945
Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1,[C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=N][C][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N],-0.0023986615613836274
CN(C)CC(O)COc1ccc(Nc2cc(N(CC#N)c3cc(Cl)ccc3Cl)ncn2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=C][C][Branch2][Ring1][Ring1][N][Branch1][Ring2][C][C][#N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],-0.05194478561635863
C#CCN(c1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1)c1cc(Cl)ccc1Cl,[C][#C][C][N][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=N][C][=N][Ring2][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],0.526093328358349
Cc1ccc(N(CC#N)c2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c(Br)c1,[C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][Branch1][Ring2][C][C][#N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=N][C][=N][Ring2][Ring1][Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][S],0.06366283717858305
CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],0.3609395815084327
CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(F)cc3F)ncn2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],-0.5639214008511
CN(C)CC(O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1,[C][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][Branch1][C][C][C][#N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][C][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],-0.05194478561635863
COc1ccc(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][=N][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],-0.5474060261661083
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],-1.4557516338406493
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],-1.3401440110457077
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],-0.943775018605908
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],-1.422720884470666
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],-1.3814324477581867
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],-0.9685480806333955
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],-1.2162787009082703
CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1,[C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.5300708199231117
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][P][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.32444846791872095
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(N)(=O)=O)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][P][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.8199097084684707
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC=O)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][Ring2][N][C][=O][C][Ring1][#C][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.26664465652125013
CCNc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O,[C][C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][=O],0.1710127726310287
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.9520327059484038
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(N)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][N][C][Ring1][=N][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.3492215299462085
CC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][=O],-0.31619078057622513
CNS(=O)(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O,[C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][=O],-0.3079330932337293
CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S],-1.1089287654558246
Cc1cccc(C(N)=O)c1NC(=O)c1ccccc1,[C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.8859712072084371
O=C(Nc1ccc(O)cc1)c1ccc(O)cc1,[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-0.5474060261661083
O=C(Nc1ccccc1)c1cc(Cl)ccc1O,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],0.6086702017833073
O=C(Nc1ccccc1)c1ccccc1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.526093328358349
O=C(Nc1ccc(F)cc1F)c1cc(Cl)ccc1O,[O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],1.1867083157580154
COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1],0.8564008220581824
O=C(Nc1ccccc1O)c1cc([N+](=O)[O-])ccc1Cl,[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],0.2701050207409787
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)c(F)c2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][P][C@H1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring1][P][N][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O],-0.7125597730160248
Cc1ncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O,[C][C][=N][C][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C@H1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][=C][Ring1][S][N][=C][Ring2][Ring1][=Branch1][C][Branch1][C][N][=O],-0.9602903932908996
Cc1ncc(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1,[C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][S][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][=C][Ring1][#C],-1.6043900060055742
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(N)=O)CC3)cc2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C@H1][C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][Ring1][S][N][=C][Ring2][Ring1][#Branch1][C][Branch1][C][N][=O],0.44351645493339104
Cc1nc(C)c(-c2ccc([C@H]3CC[C@@H](CC(=O)O)CC3)c(F)c2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][P][C@H1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring1][P][N][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O],-0.7951366464409831
Cc1nc(C)c(-c2ccc([C@H]3CC[C@@H](CC(=O)O)CC3)c(Cl)c2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][P][C@H1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring1][P][N][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O],-0.3822522793161918
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CCC(=O)O)CC3)cc2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C@H1][C][C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][Ring1][O][C][=C][Ring1][P][N][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O],-0.46482915274114994
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)c(Cl)c2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch1][P][C@H1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring1][P][N][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O],-0.2996754058912335
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],-1.6374207553755575
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],-0.5308906514811166
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],-0.41528302868617517
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],-0.7868789590984873
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],-0.8777135198659413
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],-1.2080210135657745
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],-0.41528302868617517
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],-1.1419595148258077
C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][#C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][S][=O],0.8233700726881991
C#CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][S][=O],1.1784506284155194
CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][S][=O],1.5335311841428396
Cn1cncc1-c1c2c(=O)n(CC#CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][#C][C][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][P][=N][N][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],0.31965114479595336
CC#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][C][#C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][S][=O],1.194966003100511
Cn1cncc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],0.43525876759089505
CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][S][=O],0.58389713975582
C=CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][S][=O],1.2032236904430071
CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2[nH]c(=O)sc12,[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][NH1][C][=Branch1][C][=O][S][C][Ring2][Ring1][Ring1][=Ring1][=Branch1],1.764746429732723
CC[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12,[C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][NH1][C][=Branch1][C][=O][S][C][Ring2][Ring1][C][=Ring1][=Branch1],0.872916196743174
CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(C#N)c2)nc2[nH]c(=O)sc12,[C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch2][Ring1][C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][C][NH1][C][=Branch1][C][=O][S][C][Ring2][Ring1][Branch1][=Ring1][=Branch1],1.2692851891829737
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],0.575639452413324
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12,[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][NH1][C][=Branch1][C][=O][S][C][Ring2][Ring1][C][=Ring1][=Branch1],1.682169556307765
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],1.1289045043605443
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],0.6912470752082657
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(C)cc(C)c2)C2CCN(S(C)(=O)=O)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][=Branch1][C][C][C@@H1][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][O],-0.1923254704387878
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(C(F)(F)F)c2)C2CCN(S(C)(=O)=O)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][O][C][C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][=N],-0.2170985324662753
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(S(=O)(=O)CC)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][P][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][O][C][C][Ring2][Ring1][#Branch2],-0.44005609071366264
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)C2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][C][C][Ring2][Ring1][N],1.013296881565603
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cccc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][Ring1][C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch2],-0.5969521502210833
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(Cl)cc(Cl)c2)C2CCN(S(C)(=O)=O)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][=Branch1][C][C][C@@H1][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][O],0.3609395815084327
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)C2CCN(S(C)(=O)=O)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][S][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch2],-0.9190019565784204
COCCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1,[C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],1.0298122562505947
CN(C)CCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1,[C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],-0.0023986615613836274
CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1,[C][N][Branch1][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],-0.2170985324662753
Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(Cl)c2)n1,[C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=C],0.44351645493339104
NS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],0.44351645493339104
CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1,[C][N][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],0.44351645493339104
COc1cc(C(CO)CO)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][Branch2][C][Branch1][Ring1][C][O][C][O][=C][C][=C][Ring1][O][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],0.773823948633224
COc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.41528302868617517
CCc1c(C(=O)C(N)=O)c2c(OCC(N)=O)cccc2n1Cc1ccccc1,[C][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.05194478561635863
N#Cc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12,[N][#C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],-0.7455905223860081
O=C(O)c1cc2ccccc2n1Cc1ccccc1,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.1419595148258077
O=C(O)c1cn(Cc2ccccc2)c2ccccc12,[O][=C][Branch1][C][O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],-0.803394333783479
O=C(O)c1cc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)c(Cl)c1,[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],0.7490508866057364
O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccc(Cl)c(Cl)c1,[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.3079330932337293
CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1,[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C],-1.951212874390399
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],-0.13452165904131697
Cc1c(CCC(=O)O)c(=O)oc2cc(O)ccc12,[C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],-2.3640972415151897
Cc1c(CCC(=O)O)c(=O)oc2c(C)c(O)ccc12,[C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][Branch2],-2.033789747815357
CCOC(=O)c1cc2ccc(O)cc2oc1=O,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O],-0.7951366464409831
CCOc1ccc2ccc(=O)oc2c1,[C][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O],0.03063208780859971
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],-1.0676403287433454
COc1ccc(C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],0.625185576468299
COc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],0.625185576468299
Cc1ccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1,[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],1.343604375265436
O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],0.6086702017833073
O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C],1.0958737549905613
Cc1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1,[C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1],1.0215545689080987
Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)cc1,[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],1.0463276309355865
COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1,[C][O][C][=C][C][=N][N][=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],0.1627550852885327
CCOc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1,[C][C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],-0.14277934638381282
COc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1,[C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.15449739794603704
COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,[C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.1627550852885327
CCOc1cc2nnc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1,[C][C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.7077624498932573
COc1cc2nnc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1,[C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.336166519480945
CCOc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,[C][C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.38571264353592
N=C(N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O,[N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],-1.6374207553755575
Cc1ccccc1C(OCCN(C)C)c1ccccc1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5721790881935958
NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1,[N][C][=Branch1][C][=O][C][S+1][Branch1][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.8611981451809496
Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,[O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][C],1.4014081866629067
CN(C)CCOc1ccccc1Cc1ccccc1,[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.30313577011096166
NCC(O)(c1ccccc1)c1ccccc1,[N][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.042867266715858
NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[N][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.43525876759089505
COc1cccc(Nc2nnc(C(=O)Nc3ccc(N4CCOCC4)nc3)o2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][O][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],0.526093328358349
CCOc1cccc(Nc2nnc(C(=O)Nc3ccc(N4CCOCC4)nc3)o2)c1,[C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][O][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],1.1867083157580154
O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=N][N][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][O][Ring1][=C],0.6086702017833073
O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccc(F)cc2)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=N][N][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=N],0.6912470752082657
O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccccc2)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N],0.6086702017833073
O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(F)c2)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=N][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][=N],0.8564008220581824
Cc1cccc(Nc2nnc(C(=O)Nc3ccc(N4CCOCC4)nc3)o2)c1,[C][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][O][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],1.0380699435930905
CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O,[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O],-0.7621058970709998
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,[C][C][O][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O],-0.39050996665868765
CCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O],-0.6464982742760583
CC(C)Cn1cnc2c(N)nc3ccccc3c21,[C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][Ring1][=C],0.29487808276846605
CCc1nc2c(N)nc3ccccc3c2n1CC(C)C,[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][C],0.31965114479595336
CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C,[C][C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][C],1.3683774372929234
CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,[C][C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O],0.1710127726310287
CCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,[C][C][C][N][Branch1][C][C][C][=N][C][Branch1][P][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.09669358654856601
CCCSc1nc(N2CCCC(C(=O)O)C2)ccc1C(=O)NC1CCCCC1,[C][C][C][S][C][=N][C][Branch1][S][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-0.3657369046312001
CCCSc1nc(N2CCC[C@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,[C][C][C][S][C][=N][C][Branch1][P][N][C][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.01411671312360804
CCCSc1nc(N2CCCCC2C(=O)O)ccc1C(=O)NC1CCCCC1,[C][C][C][S][C][=N][C][Branch1][=C][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-0.6630136489610498
CCCSc1nc(N2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1,[C][C][C][S][C][=N][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-0.46482915274114994
CCCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,[C][C][C][N][C][=N][C][Branch1][P][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.13798202326104536
CCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,[C][C][C][O][C][=N][C][Branch1][P][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.5343510157008451
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],0.7985970106607113
NS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2],0.44351645493339104
Clc1ccc2c(c1Nc1ccnc(Nc3ccccc3)n1)OCO2,[Cl][C][=C][C][=C][C][=Branch2][Ring1][Branch2][=C][Ring1][=Branch1][N][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][O][C][O][Ring2][Ring1][Ring2],1.43443893603289
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCO4)n2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],0.5508663903858367
CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][O],0.09669358654856601
NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],0.6664740131807784
CS(=O)(=O)c1cccc(Nc2nccc(N(CC#N)c3c(Cl)ccc4c3OCO4)n2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][=N][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][Ring2][C][C][#N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],0.8233700726881991
CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1,[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C],-0.39876765400118347
CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1,[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C],-0.46482915274114994
CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1,[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],-0.7290751477010164
CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1,[C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C],-0.29141771854873766
CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1,[C][C][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],-0.8446827704959582
Cc1cc(CN2CCN(C(C)C)CC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1,[C][C][=C][C][Branch1][P][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][=C][N][=C][Ring1][S][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S],-0.5969521502210833
CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1,[C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=C],-0.7951366464409831
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,[C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][P][Cl],0.13798202326104536
Cc1cccc(Nc2ccccc2C(=O)O)c1C,[C][C][=C][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][S][C],-0.22535621980877116
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,[C][C][=C][C][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1],-0.943775018605908
c1ccc(Nc2ccccc2)cc1,[C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],0.8564008220581824
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],-0.1262639716988213
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,[O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-0.894228894550933
COc1ccc(Nc2ccccc2C(=O)O)cc1,[C][O][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][S],-0.7951366464409831
CNC(=O)c1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1,[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][S][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring2][Ring1][N],-0.3822522793161918
Cc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)cc(C2(S(C)(=O)=O)CC2)n1,[C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][S][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],-0.3822522793161918
C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1,[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][S][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][=Branch1],0.526093328358349
CC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1,[C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][S][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][=Branch1],0.6912470752082657
CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][Branch2],0.03063208780859971
C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1,[C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][S][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][=Branch1],0.44351645493339104
COc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1,[C][O][C][=C][C][Branch2][Ring2][Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][S][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring2][Ring1][N],0.195785834658516
CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1,[C][C][C][S][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=N][N][Branch1][#C][C@@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][Ring1][=N][=N][Ring2][Ring1][O],1.492242747430361
OC[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O,[O][C][C@H1][C][C@@H1][Branch2][Branch1][Ring2][N][N][=N][C][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=C][Branch1][N][S][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O],1.5087581221153528
CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1,[C][C][C][S][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=N][N][Branch2][Ring1][Ring1][C@@H1][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][Ring1][#C][=N][Ring2][Ring1][=N],-0.09323322232883799
OCCO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O,[O][C][C][O][C@H1][C][C@@H1][Branch2][Branch1][Ring2][N][N][=N][C][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=C][Branch1][N][S][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O],1.6573964942802775
CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2n1,[C][C][C][S][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=N][N][Branch1][S][C@@H1][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][N],1.5087581221153528
CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,[C][C][C][S][C][=N][C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=N][N][Branch2][Ring1][C][C@@H1][C][C@H1][Branch1][Branch1][O][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Ring1][S][=N][Ring2][Ring1][=C],1.4096658740054027
OC[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccccc4)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O,[O][C][C@H1][C][C@@H1][Branch2][Ring2][=N][N][N][=N][C][=C][Branch1][#C][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][N][S][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O],1.566561933512823
Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],1.244512127155486
C=CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch2][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring2][C][=O],1.7399733677052354
Cn1cc(C#N)cc1-c1c2c(=O)n(CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],0.6912470752082657
Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],0.8398854473731907
CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch2][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring2][C][=O],1.624365744910294
Cn1cc(C#N)cc1-c1c2c(=O)n(CC#N)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],0.963750757510628
C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][#C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch2][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring2][C][=O],1.483985060087865
COc1ccccc1CNc1cc(C)ccn1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1],0.9224623207981487
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],-0.6382405869335624
Cc1ccnc(NCc2ccccc2)c1,[C][C][=C][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],0.7573085739482324
Cc1ccnc(NCc2ccc(Cl)cc2)c1,[C][C][=C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C],1.1867083157580154
CN(C)CCN(Cc1ccccc1)c1ccccn1,[C][N][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],-0.7290751477010164
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][N],0.04714746249359138
Cc1ccnc(NCc2ccccc2O)c1,[C][C][=C][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring1][#C],0.9802661321956198
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1,[C][O][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][=C][Ring1][S][Br][=N][NH1][Ring2][Ring1][#Branch1],0.3609395815084327
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2C)n[nH]1,[C][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][=C][Ring1][S][C][=N][NH1][Ring2][Ring1][#Branch1],-0.34096384260371265
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,[C][O][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][=C][Ring1][S][Cl][=N][NH1][Ring2][Ring1][#Branch1],0.30313577011096166
C[C@H](Nc1ncc(F)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1,[C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][NH1][N][=Ring1][Branch2][=N][Ring1][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],-0.15103703372630864
C[C@H](Nc1ncc(Cl)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1,[C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][NH1][N][=Ring1][Branch2][=N][Ring1][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],0.13798202326104536
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1,[C][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][=C][Ring1][S][Br][=N][NH1][Ring2][Ring1][#Branch1],0.18752814731602038
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2F)n[nH]1,[C][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][=C][Ring1][S][F][=N][NH1][Ring2][Ring1][#Branch1],-0.3079330932337293
CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][N],0.526093328358349
CC(=O)Nc1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][N],0.6086702017833073
CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F,[C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C@@H1][Ring1][P][F],0.44351645493339104
CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1F)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,[C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][F][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P],0.44351645493339104
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P],0.6086702017833073
CN(C(=O)Cc1ccc(S(C)(=O)=O)c(F)c1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,[C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P],0.6912470752082657
CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,[C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P],0.27836270808347435
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][N][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],-2.6035701744475688
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(N)=O)c3)cnc2[nH]1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][N][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],-0.29141771854873766
CCNC(=O)c1cc2c(-n3nc(C(F)(F)F)cc3C)c(-c3cncc(C(=O)O)c3)cnc2[nH]1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][N][=C][Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][N],-2.512735613680115
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)NC)c3)cnc2[nH]1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch1][P][C][=C][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][=C][N][=C][Ring2][Ring1][=Branch2][NH1][Ring2][Ring1][N],0.03888977515109536
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C#N)c3)cnc2[nH]1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][N][=C][Ring2][Ring1][#Branch1][NH1][Ring2][Ring1][#Branch2],0.3774549561934244
CC(C)NC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][N][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],-2.2980357427752236
CCCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1,[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][N][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O],-2.4384164275976525
O=C(O)c1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[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][Ring2][Ring1][N],0.0058590257811120235
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],-0.27490234386374596
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],-0.13452165904131697
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],-0.48134452742614164
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],-0.14277934638381282
O=C(O)c1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][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],0.5508663903858367
O=C(O)c1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,[O][=C][Branch1][C][O][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],0.1214666485760537
Nc1ccc(-c2nc3ccc(O)cc3s2)cc1,[N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S],0.8564008220581824
Oc1ccc2nc(-c3ccccc3)sc2c1,[O][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][O][=C][Ring1][#C],1.5087581221153528
Oc1ccc(-c2nc3ccc(O)cc3s2)cc1,[O][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S],1.2279967524704944
Oc1ccc(-c2nc3ccccc3s2)cc1,[O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C],1.5995926828828064
CNc1ccc(-c2nc3ccc(O)cc3s2)cc1,[C][N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S],1.104131442333057
Oc1cccc(-c2nc3ccc(O)cc3s2)c1,[O][C][=C][C][=C][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring1][S],1.2692851891829737
Nc1ccc2nc(-c3ccc(O)cc3)sc2c1,[N][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][Ring1][N][=C][Ring1][S],0.773823948633224
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1,[C][N][C][=C][C][=C][C][Branch2][Ring2][N][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][S],-1.5052977578956241
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1,[C][N][C][=C][C][=C][C][Branch2][Ring2][N][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][F][=N][Ring2][Ring1][S],-1.8273475642529613
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1,[C][N][C][=C][C][=C][C][Branch2][Ring2][O][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C],-2.132881995925307
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1,[C][N][C][=C][C][=C][C][Branch2][Ring2][=C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][S],-1.3566593857306992
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1,[C][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=C],-2.042047435157853
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1,[C][N][C][=C][C][=C][C][Branch2][Ring2][O][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C],-1.8190898769104658
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1,[C][N][C][=C][C][=C][C][Branch2][Ring2][O][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C],-1.9099244376779196
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CSCC(=O)O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][O],-2.76046623395499
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)COC(C)=O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O],-0.07671784764384632
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=S)NCC(=O)O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][C][=Branch1][C][=O][O],-2.6448586111600485
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(C)=O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][N][C][Branch1][C][C][=O],-0.15929472106880446
COc1cc(O)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O,[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],-2.0090166857878695
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],-2.504477926337619
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)NCC(=O)O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O],-2.6283432364750565
COC(=O)c1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2],-0.8199097084684707
CC(C)(C)NC(=O)Nc1cccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][S][C][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2],-0.32444846791872095
COC(=O)c1ccc(C(C)n2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][C][C][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O][C][=C][Ring2][Ring1][#Branch2],-0.7125597730160248
COCCNC(=O)c1cccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1,[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][C][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2],-0.7951366464409831
CN(C)C(=O)Nc1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][C][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2],-0.8777135198659413
COC(=O)c1cccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][C][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2],-0.8777135198659413
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],0.17927045997352437
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][=Branch1],-0.05194478561635863
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],0.43525876759089505
O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,[O][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Branch1],1.2858005638679655
CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O,[C][C][Branch1][C][C][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],0.7325355119207447
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],0.17927045997352437
C=CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,[C][=C][C][O][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][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1],0.6912470752082657
CC(C)Oc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,[C][C][Branch1][C][C][O][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][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1],0.6912470752082657
CC(C)COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,[C][C][Branch1][C][C][C][O][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][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1],1.3518620626079316
COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,[C][O][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][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1],0.11320896123355768
CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,[C][C][O][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][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1],0.526093328358349
O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1O,[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][O],0.195785834658516
FC(F)(F)c1cc(COCC(c2cccc(Cl)c2)N2CCNCC2)cc(C(F)(F)F)c1,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][O],1.682169556307765
Fc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1,[F][C][=C][C][=C][C][Branch2][Ring2][N][C][Branch2][Ring1][S][C][O][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C],0.8564008220581824
COc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][N][C][Branch2][Ring1][S][C][O][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C],0.773823948633224
FC(F)(F)c1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch2],0.6086702017833073
Fc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1,[F][C][=C][C][=C][Branch2][Ring2][N][C][Branch2][Ring1][S][C][O][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],0.6912470752082657
Brc1cc(Br)cc(COC[C@H](c2ccccc2)N2CCNCC2)c1,[Br][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][#Branch1][C][O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],0.526093328358349
CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2,[C][O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][=N][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2],-1.2658248249632453
COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,[C][O][C][=C][C][=C][C][=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],-0.7043020856735289
N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1,[N][#C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],-1.41446319712817
COc1ccc2c(C)cc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,[C][O][C][=C][C][=C][C][Branch1][C][C][=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][N][=C][Ring2][Ring1][S],-0.3657369046312001
CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2,[C][O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][=N][C][C][C@@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2],-0.9190019565784204
N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,[N][#C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],-1.4062055097856743
c1ccc2ncncc2c1,[C][=C][C][=C][N][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.9602903932908996
COc1ccc2c(C)nc(NC(=N)N)nc2c1,[C][O][C][=C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][=N][C][Ring1][O][=C][Ring1][#C],-2.2072011820077697
Nc1nc(N)c2cc(Br)ccc2n1,[N][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][N],-0.31619078057622513
Nc1ncnc2ccccc12,[N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.7455905223860081
Cc1cc2nc(NC(=N)N)nc(C)c2cc1C,[C][C][=C][C][=N][C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][=N][C][Branch1][C][C][=C][Ring1][O][C][=C][Ring1][#C][C],-1.2080210135657745
Cc1nc(NC(=N)N)nc2ccccc12,[C][C][=N][C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],-2.1906858073227777
CCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1,[C][C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][C][=C][Ring1][=C][Br][=N][NH1][Ring2][Ring1][Branch1],1.2114813777855027
COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1,[C][O][C][C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][C][=C][Ring1][=C][Br][=N][NH1][Ring2][Ring1][Branch1],0.7490508866057364
Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1,[C][C][C][=C][Branch2][Ring1][O][C][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][O][N][=Ring2][Ring1][Branch1],0.625185576468299
COCCCc1cc(Nc2ccnc(NCc3cc(C)no3)n2)n[nH]1,[C][O][C][C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][Ring1][=C][=N][NH1][Ring2][Ring1][Ring2],-0.10149090967133363
Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1,[C][C][C][=C][Branch2][Ring1][O][C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=C][O][N][=Ring2][Ring1][Branch1],0.4270010802483994
Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1,[C][C][C][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][C][Branch1][N][N][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=N][Ring1][=N][O][N][=Ring2][Ring1][Ring2],-0.2501292818362585
COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)c1,[C][O][C][=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][Ring2][Ring1][S],-1.034609579373362
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],-0.5308906514811166
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],-1.0758980160858413
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],-0.2583869691787543
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)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][F][=C][Ring1][S][=C][Ring2][Ring1][=N][S][Ring2][Ring1][S],-1.2162787009082703
CCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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],-0.852940457838454
O=C1c2ccc(O)cc2C(=O)N1c1cccc(O)c1,[O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],-0.13452165904131697
Cc1cc(O)ccc1N1C(=O)c2ccc(O)cc2C1=O,[C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][=O],-0.13452165904131697
O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1F,[O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F],-0.05194478561635863
O=C1c2ccccc2C(=O)N1c1ccc(O)cc1,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-0.13452165904131697
O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1,[O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-0.2996754058912335
O=C1c2ccc(O)cc2C(=O)N1c1ccccc1,[O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.11320896123355768
Cc1ncc(CO)c(CO)c1O,[C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][#Branch2][O],-2.2650049934052405
CC(C)NNC(=O)c1ccncc1,[C][C][Branch1][C][C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],-1.51355544523812
CCc1cc(C(N)=S)ccn1,[C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=S][=C][C][=N][Ring1][=Branch2],-0.5308906514811166
CC(=O)Nc1ccccn1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],-1.373174760415691
Cc1cc(C)nc(N)c1,[C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=C][Ring1][Branch2],-1.084155703428337
NNC(=O)c1ccncc1,[N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],-2.2567473060627443
Cc1c(Oc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2n1CC(=O)O,[C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Branch1][C][C][=Branch1][C][=O][O],0.09669358654856601
CC(=O)Nc1cccc2c1c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O],-2.9503930428323937
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],-2.0255320604728615
Cc1c(Oc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O,[C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-0.7455905223860081
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],-1.5465861946081032
Cc1c(Oc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O,[C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O],-2.5953124871050735
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],0.28662039542597
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],0.05540514983608703
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],-0.20058315778128363
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],-0.7868789590984873
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],0.6912470752082657
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],0.13798202326104536
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(N)=O,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][C][Branch1][C][N][=O],0.5426087030433406
C[C@@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccccc4)nc3n2)C[C@H](C)O1,[C][C@@H1][C][N][Branch2][Ring2][Branch1][C][=N][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][=N][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][=C],1.3105736258954528
COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CNCCO,[C][O][C][=C][C][=C][Branch2][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=N][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][C][N][C][C][O],-0.7043020856735289
CNCc1cccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)c1,[C][N][C][C][=C][C][=C][C][Branch2][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=N][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C],-0.7455905223860081
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1,[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][N][=N][C][Ring2][Ring1][C][=N][Ring2][Ring1][=N],0.2701050207409787
COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO,[C][O][C][=C][C][=C][Branch2][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=N][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][C][O],0.8976892587706614
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],-1.6869668794305324
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],-0.7868789590984873
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],0.03063208780859971
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],-0.9768057679758914
CCc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1,[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][N][C][C][C][S][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][=C],-1.0758980160858413
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],-1.4474939464981535
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OC,[C][O][C][=C][C][=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][C][=C][Ring2][Ring1][N][O][C],-0.6299828995910667
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1,[N][#C][C][Branch2][Ring2][Ring2][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][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][#Branch2],-0.14277934638381282
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)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][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][O],-0.035429410931366964
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)cc1OC,[C][O][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][Ring2][Ring1][=N][O][C],-0.2583869691787543
C[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1,[C][C@@H1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][N][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],0.15449739794603704
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1,[C][O][C][=C][C][=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][C][=C][Ring2][Ring1][N],-0.3492215299462085
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],0.9142046334556531
C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1,[C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C],1.104131442333057
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(C#N)cc2)cn1,[C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=N][C][=C][Branch1][#C][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=N][Ring1][S],0.6004125144408117
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2C#N)cn1,[C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=N][C][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][#N][C][=N][Ring2][Ring1][Ring2],0.9389776954831404
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1,[C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C],1.1867083157580154
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1,[C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=N][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][F][C][=N][Ring2][Ring1][Ring1],1.2692851891829737
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],-0.7951366464409831
CC(C)(C#N)c1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1,[C][C][Branch1][C][C][Branch1][Ring1][C][#N][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],-0.2170985324662753
CCc1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1,[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],-0.05194478561635863
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1,[N][#C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=N],0.195785834658516
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],-0.7125597730160248
Cc1sc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)nc1C(F)(F)F,[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][C][=Ring2][Ring1][O][C][Branch1][C][F][Branch1][C][F][F],0.58389713975582
CCN(C(=O)NCc1c(F)cccc1F)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.764746429732723
CCN(C(=O)NCc1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.5170158094578483
C=CCN(C(=O)NCc1ccc(OC)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][=C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.1867083157580154
CCN(C(=O)NCc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0.575639452413324
CN(C(=O)NCc1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.0215545689080987
CCN(C(=O)NCc1ccc(F)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.43443893603289
FC(F)c1nc2ccccc2[nH]1,[F][C][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],-0.1180062843563253
NCc1nc2ccccc2[nH]1,[N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],-1.4557516338406493
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],0.8894315714281658
Fc1cc2[nH]cnc2cc1Cl,[F][C][=C][C][NH1][C][=N][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][Cl],0.15449739794603704
O=C(O)c1ccc2[nH]c(C(F)(F)F)nc2c1,[O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][=Branch2][=C][Ring1][=N],-2.6778893605300316
CSc1nc2cc(Cl)ccc2[nH]1,[C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],0.872916196743174
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],0.2618473333984827
CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=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][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],0.4022280182209117
CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCO,[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][O],0.4517741422758867
COC(=O)CCn1cc(-c2cc(NC3CC3)n3ncc(C#N)c3n2)c2cc(NC(C)=O)ccc21,[C][O][C][=Branch1][C][=O][C][C][N][C][=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][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][N],0.46003182961838274
CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2C,[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],0.6417009511532907
CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)O,[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][=Branch1][C][=O][O],-2.504477926337619
C[C@H](NC(=O)c1cccnc1Oc1ccccc1)c1ccccc1,[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6169278891258033
COc1ccc(OC)c(CNC(=O)c2cccnc2Oc2ccccc2)c1,[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],1.1206468170180488
C[C@@H](NC(=O)c1cccnc1Oc1ccccc1)c1ccccc1,[C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8068546980032074
COc1ccc(Oc2ncccc2C(=O)NCc2ccccc2Cl)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch2],1.1784506284155194
O=C(NCc1ccccc1Cl)c1cccnc1Oc1ccccc1,[O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.252769814497982
O=C(NCc1ccccc1)c1cccnc1Oc1ccccc1,[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6912470752082657
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],-0.6795290236460415
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],-0.39876765400118347
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],-0.1262639716988213
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],-1.1254441401408162
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],-0.184067783096292
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],-0.39050996665868765
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C],1.1784506284155194
CN(C)CCCN1c2ccccc2Sc2ccccc21,[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],0.32790883213844935
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C],0.9967815068806114
CC(CN1c2ccccc2Sc2ccccc21)N(C)C,[C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][Branch1][C][C][C],0.41874339290590334
COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C],0.68298938786577
CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1,[C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=N][C][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],0.022374400466103693
CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC,[C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=N][N][C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][S][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C],-0.035429410931366964
CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,[C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C],-0.7290751477010164
CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC,[C][C][N][Branch1][Ring2][C][C][O][C][C][C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C],-0.184067783096292
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C,[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][N][=C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][C][C],1.194966003100511
CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][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][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],0.9307200081406447
N#Cc1cnn2c(NC3CC3)cc(-n3ccc4ccc(CO)cc43)nc12,[N][#C][C][C][=N][N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][Ring1][O][=N][C][=Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],0.765566261290728
CC(=O)Nc1cc2c(ccn2-c2cc(NC3CC3)n3ncc(C#N)c3n2)cc1C,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][=C][N][Ring1][Branch1][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][=C][Ring2][Ring1][Branch2][C],0.4104857055634077
CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][N][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][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],0.6086702017833073
CS(=O)(=O)Cc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][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][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],0.2701050207409787
O=C(COCc1ccncc1)N1CCC(F)(c2ccc(Cl)cc2)CC1,[O][=C][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][F][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C],0.716020137235753
O=C(COCc1ccncc1)N1CCC(c2ccc(Cl)cc2)CC1,[O][=C][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N],0.4765472043033744
O=C(COCc1ccncc1)N1CCC(c2ccc(F)cc2Cl)CC1,[O][=C][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C],0.44351645493339104
O=C(COCc1ccncc1)N1CCC(c2ccc(Cl)cc2Cl)CC1,[O][=C][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C],0.38571264353592
CC1(c2ccc(Cl)cc2)CCN(C(=O)COCc2ccncc2)CC1,[C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],0.5178356410158533
CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1,[C][C][C][C][S][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][P][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][F][C][Ring1][#C][=N][Ring2][Ring1][Ring2],0.6912470752082657
Cc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1,[C][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][C],-0.10149090967133363
CCN(CC)c1ncnc2c1ncn2Cc1c(Cl)cccc1Cl,[C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-0.753848209728504
Nc1ncnc2c1ncn2Cc1ccccc1,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5226329641386208
COCCNc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1,[C][O][C][C][N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][C],0.01411671312360804
CCCC(C)(COC(N)=O)COC(=O)NC(C)C,[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C],-0.1262639716988213
CCC(CO)NCCNC(CC)CO,[C][C][C][Branch1][Ring1][C][O][N][C][C][N][C][Branch1][Ring1][C][C][C][O],-2.9586507301748894
CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O,[C][C][C][C][C@@H1][Branch1][Ring1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=O],0.3609395815084327
CC(N)(COP(=O)(O)O)C(=O)O,[C][C][Branch1][C][N][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O],0.27836270808347435
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O],0.6334432638107951
Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,[C][C][=C][NH1][C][Branch2][Ring1][C][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][S][C][C][C][=Branch1][C][=O][O],-0.7951366464409831
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C,[C][C][NH1][C][Branch2][Ring1][Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C],-0.34096384260371265
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C],0.08017821186357435
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C],0.48480489164587004
Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21,[C][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][NH1][C][=Ring1][#Branch2][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-0.9190019565784204
CS(=O)(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-1.224536388250766
NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CCCNC1,[N][C][=Branch1][C][=O][N][C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1],-0.33270615526121683
NC(=O)Nc1sc(-c2cc(F)cc(F)c2)cc1C(=O)N[C@H]1CCCNC1,[N][C][=Branch1][C][=O][N][C][S][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1],0.01411671312360804
CNC(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-1.2080210135657745
NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1,[N][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1],-0.7373328350435123
COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][C][C][N][C][C][C@H1][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@H1][Branch1][C][O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],-1.4640093211831449
COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][C][C][N][C][C][C@@H1][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@@H1][Branch1][C][F][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],-1.1006710781133286
COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Branch2][C][C][N][C][C][C@@H1][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@H1][Branch1][Ring1][O][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C],-0.9850634553183871
COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](O)C3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][C][C][N][C][C][C@@H1][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@@H1][Branch1][C][O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],-1.4805246958681366
COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Branch2][C][C][N][C][C][C@@H1][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@@H1][Branch1][Ring1][O][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C],-1.3649170730731952
CCN1CCOc2cc(COc3ccccc3)cnc21,[C][C][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][=C][Ring2][Ring1][C],1.2692851891829737
COC(=O)N1CCOc2cc(COc3ccccc3)cnc21,[C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][=C][Ring2][Ring1][C],0.27836270808347435
CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc21,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][=C][Ring2][Ring1][C],0.195785834658516
CN1CCOc2cc(COc3ccccc3)cnc21,[C][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][=C][Ring2][Ring1][C],0.9389776954831404
CC(=O)N1CCOc2cc(COc3ccccc3)cnc21,[C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][=C][Ring2][Ring1][C],0.526093328358349
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,[O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2],1.1867083157580154
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,[O][C][C][N][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][O],1.3518620626079316
NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,[N][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2],-0.5474060261661083
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,[C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2],1.4509543107178817
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,[C][N][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][O],1.7730041170752187
Cc1ccc(S(=O)(=O)c2ccccc2)cc1,[C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],0.4765472043033744
CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)C(F)(F)F,[C][C][Branch1][C][O][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][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][C][Branch1][C][F][Branch1][C][F][F],0.7903393233182157
CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)C(F)(F)F,[C][C][Branch1][C][O][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F],0.5095779536733573
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,[N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S],-1.0593826414008496
CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F,[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F],0.674731700523274
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,[N][C][Branch2][Ring1][P][C][C][=C][C][Branch1][C][I][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][Branch2][C][Branch1][C][I][=C][Ring1][P][C][=Branch1][C][=O][O],-0.9850634553183871
O=C(Cc1ccc(Oc2ccccc2)cc1)NO,[O][=C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][O],-0.10974859701382965
CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F,[C][C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][F][C][=C][Ring2][Ring1][C][F],0.58389713975582
CC(C(=O)O)c1cccc(Oc2ccccc2)c1,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],-1.1997633262232787
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,[C][C][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-2.033789747815357
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],-0.423540716028671
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(F)c2)C1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],0.39397033087841604
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2F)C1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],0.28662039542597
CN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],0.14623971060354102
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],0.18752814731602038
CNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1,[C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.05540514983608703
OC[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1,[O][C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.3105736258954528
Fc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1,[F][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][Ring1][S][C][=C][Ring2][Ring1][Branch2],1.7482310550477318
Brc1cnc(NCc2ccccc2)nc1Nc1cc(C2CC2)[nH]n1,[Br][C][=C][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2],1.6078503702253026
C[C@H](Nc1nc(NC[C@@H](O)CO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1,[C][C@H1][Branch2][Ring2][=Branch2][N][C][=N][C][Branch1][=Branch2][N][C][C@@H1][Branch1][C][O][C][O][=C][Branch1][C][Cl][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.013296881565603
O=C(O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.7703635844134956
O=C(O)CCCS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[O][=C][Branch1][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-1.2410517629357576
O=C(O)c1ccccc1C(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.3574792172887043
Cc1c(Cl)ccc(OC2CCN(C3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)CC2)c1Cl,[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][S][O][C][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S][Cl],0.963750757510628
O=C(O)COc1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.8859712072084371
Cc1cc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1,[C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1][=N][NH1][Ring2][Ring1][N],-0.20884084512377948
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1,[C][O][C][=C][C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Cl][=N][NH1][Ring2][Ring1][=N],0.5673817650708284
COc1cc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1,[C][O][C][=C][C][Branch2][Ring2][#Branch1][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1][=N][NH1][Ring2][Ring1][N],0.01411671312360804
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1,[C][C][=C][C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Cl][=N][NH1][Ring2][Ring1][=N],0.36919726885092835
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)n[nH]1,[C][O][C][=C][C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][F][=N][NH1][Ring2][Ring1][=N],0.39397033087841604
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O,[C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][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][Branch2][C][C][=Branch1][C][=O][O],-2.471447176967636
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O,[C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C][C][=Branch1][C][=O][O],-1.9181821250204156
Cc1ccc2c(c1)c(S(=O)(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][P][C][C][=Branch1][C][=O][O],-1.7365130034855074
COc1cccc(S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2],-2.132881995925307
CC(=O)Nc1cccc2c1c(S(=O)(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][S][C][C][=Branch1][C][=O][O],-1.4557516338406493
O=C(O)C(c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C][Branch1][=Branch2][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],0.0058590257811120235
O=C(O)c1cccc(CN2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1,[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][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],-0.7455905223860081
O=C(O)c1ccccc1CN1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][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],0.2618473333984827
O=C(O)[C@@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C@@H1][Branch1][=Branch2][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],-0.018914036246375294
O=C(O)c1ccc(CN2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][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],-0.8777135198659413
NC(=O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12,[N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][P][=Ring1][N],0.11320896123355768
Oc1ccc(-c2nc3cc(O)ccc3o2)cc1,[O][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][S],1.0215545689080987
Oc1ccc(-c2nc3ccc(O)cc3o2)cc1,[O][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][S],0.9389776954831404
N#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12,[N][#C][C][=C][C][Branch1][C][O][=C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][P][=Ring1][N],1.1867083157580154
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Ring1][N][=C][Ring1][S],-0.7125597730160248
OCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1,[O][C][C][N][C][C][=C][C][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C],0.1710127726310287
Fc1ccc(C2CC=CCNC2)cc1Cl,[F][C][=C][C][=C][Branch1][#Branch2][C][C][C][=C][C][N][C][Ring1][#Branch1][C][=C][Ring1][=N][Cl],-0.6877867109885373
Clc1ccc([C@H]2CC=CCNC2)cc1Cl,[Cl][C][=C][C][=C][Branch1][#Branch2][C@H1][C][C][=C][C][N][C][Ring1][#Branch1][C][=C][Ring1][=N][Cl],-0.17581009575379614
CN1CC=CCC(c2ccc(Cl)c(Cl)c2)C1,[C][N][C][C][=C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C],0.955493070168132
Clc1ccc(C2CC=CCNC2)cc1Cl,[Cl][C][=C][C][=C][Branch1][#Branch2][C][C][C][=C][C][N][C][Ring1][#Branch1][C][=C][Ring1][=N][Cl],-0.2501292818362585
Nc1nccc(-c2ccccc2)n1,[N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N],-0.13452165904131697
COc1ccc(-c2ccnc(N)n2)cc1,[C][O][C][=C][C][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][=N],-0.0684601603013503
Nc1cc(-c2ccccc2)ncn1,[N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][N],-0.20884084512377948
Nc1nc(O)cc(-c2ccc(O)cc2)n1,[N][C][=N][C][Branch1][C][O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][=C],-0.9190019565784204
COc1ccc(-c2cc(O)nc(N)n2)cc1,[C][O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][O][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring1][=C],-0.5308906514811166
CNC(=O)[C@H]1CCCN1Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC,[C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],1.2279967524704944
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(N)=O,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][N][=O],1.1701929410730236
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1C(N)=O,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O],1.1701929410730236
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1CC(N)=O,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][C][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][N][=O],0.39397033087841604
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1C[C@H](OC)C[C@@H]1C(N)=O,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][C][C@H1][Branch1][Ring1][O][C][C][C@@H1][Ring1][#Branch1][C][Branch1][C][N][=O],0.765566261290728
COc1ccc(OC)c(-c2cccc3c(N)c(C(=O)NC(C)C)nnc23)c1,[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=C][C][=C][C][=C][C][=C][Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Ring1][P][Ring1][=N][=C][Ring2][Ring1][=Branch2],1.2279967524704944
CCCNC(=O)c1nnc2c(-c3cc(C)ccc3OC)cccc2c1N,[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1][N],1.5087581221153528
COc1ccc(OC)c(-c2c(F)ccc3c(N)c(C(=O)NC(C)C)nnc23)c1,[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][C][C][=C][Branch1][C][F][C][=C][C][=C][Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Ring2][Ring1][C][Ring1][=N][=C][Ring2][Ring1][#Branch2],1.3270890005804443
CCCNC(=O)c1nnc2c(-c3ccccc3)cccc2c1N,[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][Ring1][N][=C][Ring1][S][N],1.3518620626079316
CCCNC(=O)c1nnc2c(-c3ccc(OC)cc3OC)c(F)ccc2c1N,[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][F][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1][N],1.1206468170180488
CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,[C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],0.6499586384957867
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],0.2701050207409787
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],-0.7621058970709998
NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21,[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],-1.133701827483312
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,[C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S],0.9885238195381153
COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],-1.1419595148258077
COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],-1.1502172021683037
COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],-1.042867266715858
COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1,[C][O][C][=C][C][=C][N][=C][C][=Branch1][C][=O][N][Branch2][Ring2][Branch1][C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C@@H1][Branch1][Ring1][O][C][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],-0.753848209728504
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],-1.0180942046883703
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],0.1710127726310287
COC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O,[C][O][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Ring2][Ring1][O][=O],-0.2831600312062418
CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][Branch1][C][N][C][Ring1][=C][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.9190019565784204
CNc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O,[C][N][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Ring2][Ring1][O][=O],-0.2501292818362585
CC(C)C(NC(=O)Cn1c(-c2cc(F)cc(F)c2)ncc(N)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][N][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][=C][Branch1][C][N][C][Ring1][#C][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.6464982742760583
Cc1nn(C2CCN(C)CC2)cc1-c1cnc(N)c(-c2nc3ccccc3o2)c1,[C][C][=N][N][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][N][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][S],1.0215545689080987
Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccccc2o1,[N][C][=N][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring1][P][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],-0.2583869691787543
CN1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(F)cc5o4)c3)cn2)CC1,[C][N][C][C][C][Branch2][Ring2][=Branch2][N][C][=C][Branch2][Ring1][=C][C][=C][N][=C][Branch1][C][N][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring1][P][C][=N][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.9802661321956198
COCC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1,[C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=Branch1][N][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][S][C][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O],1.0215545689080987
Nc1ncc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cc1-c1nc2ccccc2o1,[N][C][=N][C][=C][Branch2][Ring1][#Branch2][C][C][=N][N][Branch1][P][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][C][=Ring1][#C][C][=C][Ring2][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],0.8564008220581824
Nc1nc(-c2ccccc2)cs1,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O],0.2205588966860037
Nc1nc(-c2ccc(Cl)cc2)cs1,[N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N],0.9472353828256364
O=C(O)CSCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,[O][=C][Branch1][C][O][C][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N],-1.951212874390399
NC(=O)Cc1nc(-c2ccccc2)cs1,[N][C][=Branch1][C][=O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O],-0.7125597730160248
Cc1sc(N)nc1-c1ccccc1,[C][C][S][C][Branch1][C][N][=N][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.48480489164587004
CC(Cc1cccc(CNCCc2c(Cl)cccc2Cl)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12,[C][C][Branch2][Ring1][=N][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][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],0.20404352200101203
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],-1.1089287654558246
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],0.8151123853457031
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],-0.9107442692359247
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],-0.44005609071366264
CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C],-0.8859712072084371
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][O][C],-1.7447706908280034
CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C],-2.479704864310132
CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC,[C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C],-0.7951366464409831
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,[C][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C],-2.7769816086399812
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,[N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],-2.091593559212828
O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,[O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],-0.8446827704959582
O=S(=O)(Nc1nccs1)c1ccc(O)cc1,[O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-1.4887823832106326
CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][P],-0.4070253413436793
CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,[C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S],-0.6960443983310332
Cc1ccc(NC(=O)c2cccc(OCC(C)C)c2)cc1C(=O)Nc1cccnc1,[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],0.5343510157008451
Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1,[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],0.5508663903858367
Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl,[N][C][=N][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][Cl][C][=C][Ring2][Ring1][=N][Cl],0.905946946113157
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1C(=O)Nc1cccnc1,[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],0.6995047625507613
COc1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1,[C][O][C][=C][N][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C],0.7242778245782491
O=C(c1ccc(F)cc1)C(O)c1ccc(F)cc1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.2701050207409787
O=C(Cc1ccc(O)cc1)c1ccc(O)cc1O,[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],0.3113934574534577
O=C(Cc1ccccc1)c1ccc(O)cc1O,[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],0.765566261290728
CC(O)(C(=O)c1ccccc1)c1ccccc1,[C][C][Branch1][C][O][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.625185576468299
O=C(c1ccccc1)C(O)c1ccccc1,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.02717172358887131
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,[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][F][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],0.01411671312360804
CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(F)cc4F)c3c2)CC1,[C][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.11320896123355768
CN1CCN(c2cc3c(Nc4ccc(F)cc4F)c(C(N)=O)cnc3cc2F)CC1,[C][N][C][C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][F][C][C][Ring2][Ring1][=N],0.38571264353592
COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1,[C][O][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],0.06366283717858305
CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1,[C][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.8811738840856697
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F,[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C@@H1][Ring1][P][F],0.9389776954831404
CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1,[C][O][C@@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C@@H1][Ring1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O],0.773823948633224
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1F,[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C@H1][Ring1][P][F],0.9389776954831404
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P],0.6912470752082657
CO[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1,[C][O][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C@H1][Ring1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O],0.6912470752082657
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],-0.7951366464409831
CCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,[C][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],-1.042867266715858
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],-1.1254441401408162
O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C(F)(F)F)cc1,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][O][N][N][=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][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][N],-0.5474060261661083
CC(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,[C][C][Branch1][C][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],-0.8364250831534623
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],-0.46482915274114994
CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],-1.232794075593262
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1,[N][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],-0.20058315778128363
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cc2)CC1,[N][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][=C],-0.3079330932337293
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1,[N][#C][C][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][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],-0.34096384260371265
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)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][=N][C][Branch1][C][N][=C][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch1],0.6004125144408117
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nccnc12,[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][=C][N][=C][Ring2][Ring1][Ring2][Ring1][=Branch1],0.8151123853457031
Cc1cnc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2n1,[C][C][=C][N][=C][C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2],1.145419879045536
Cc1cnc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2n1,[C][C][=C][N][=C][N][=C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][=C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2],1.104131442333057
CCn1c2ccccc2c2cc(NC(=O)C(C)C)ccc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring2][Ring1][Ring1],1.682169556307765
CCn1c2ccccc2c2cc(NC(C)=O)ccc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Ring1][P],1.104131442333057
O=C(O)CCn1c2ccccc2c2ccccc21,[O][=C][Branch1][C][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],-1.2905978869907326
CCn1c2ccccc2c2cc(NC(=O)CN(C)C)ccc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Ring1][=N][Ring2][Ring1][Ring2],0.8564008220581824
NC(Cc1ccccc1)c1ccccc1,[N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6960443983310332
Oc1ccc(CCc2ccc(O)cc2)cc1,[O][C][=C][C][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][#C],0.9389776954831404
C[C@](N)(Cc1ccccc1)c1ccccc1,[C][C@][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.3822522793161918
C[C@@](N)(Cc1ccccc1)c1ccccc1,[C][C@@][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.3822522793161918
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(Cl)c(Cl)c2)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1],0.195785834658516
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],-0.7951366464409831
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2OC)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Branch1],-0.9602903932908996
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(F)(F)F)c2)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][=Branch2][=C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],-0.2170985324662753
CS(=O)(=O)n1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1],0.44351645493339104
Cc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C,[C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C],1.104131442333057
CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1],0.8564008220581824
CC(C)n1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21,[C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1],1.145419879045536
O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(Nc2ccccc2F)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N],0.7325355119207447
O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1,[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N],1.1867083157580154
O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(Nc2ccccc2)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N],0.8151123853457031
Cc1cc(NC(=O)c2nnc(Nc3ccccc3F)o2)ccc1N1CCOCC1,[C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],1.5170158094578483
CN1Cc2c(N)cccc2C(c2ccccc2)C1,[C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],-0.0684601603013503
CN1Cc2ccccc2C(c2ccc(Cl)cc2)C1,[C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P],1.2197390651279987
CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1,[C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],-0.04368709827386298
CN1Cc2c(N)cccc2[C@H](c2ccccc2)C1,[C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],-0.04368709827386298
CC(C)Nc1nc(C#N)nc(N2CCOCC2)c1N,[C][C][Branch1][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][N],-0.10149090967133363
CCC(C)Nc1nc(C#N)nc(N2CCOCC2)c1N,[C][C][C][Branch1][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][N],0.526093328358349
CC(C)(C)CNc1nc(C#N)nc(N2CCOCC2)c1N,[C][C][Branch1][C][C][Branch1][C][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][N],0.7573085739482324
CC(C)CNc1nc(C#N)nc(N2CCOCC2)c1N,[C][C][Branch1][C][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][N],0.5178356410158533
C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@H]1Cl,[C][C@H1][O][C@@H1][Branch2][Ring1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][=N][Ring1][S][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][Cl],0.8398854473731907
Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O,[N][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][F][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],-0.5474060261661083
Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](Cl)[C@H]1O,[N][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][Cl][C@H1][Ring1][Branch2][O],-0.0023986615613836274
Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[N][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],-1.133701827483312
Cc1ccc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(C)n1,[C][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][=Branch2],0.25358964605598705
COc1cc(Nc2cc(Oc3cccnc3C)ccn2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C],0.8481431347156864
COc1cc(Nc2cc(Oc3cccnc3)ccn2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=N][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C],0.4104857055634077
COc1cc(Nc2cc(Oc3ccc(C)nc3)ccn2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][C][=N][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C],0.864658509400678
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],-0.654755961618554
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],-0.10149090967133363
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],-0.15103703372630864
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],0.01411671312360804
Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccccc3)CC2)cc1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],0.28662039542597
CNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],-0.14277934638381282
CN(C)C(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],-0.5226329641386208
CCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],0.06366283717858305
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1,[C][C][N][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=C][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C][C][=N][Ring2][Ring1][S],1.0380699435930905
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1,[C][C][N][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C][C][=N][Ring2][Ring1][=N],1.4592119980603777
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(F)cc34)cc2OC)cn1,[C][C][N][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C][C][=N][Ring2][Ring1][=N],1.4179235613478984
COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][=C][C][=N][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],1.104131442333057
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1,[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][S],1.1619352537305276
O=C(Nc1cccc(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1,[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][S],0.4765472043033744
Cc1ccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)cc1Cl,[C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][Cl],0.9967815068806114
O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1,[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][O][N][C][C][N][Branch1][P][C][C@@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][S],1.566561933512823
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][N][Branch1][C][C][C][Ring1][S][=O],-2.8182700453524605
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,[C][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],-1.6043900060055742
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],-1.8603783136229446
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],-1.8108321895679695
Cn1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O,[C][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring2][Ring1][S][=O],0.4930625789883657
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F,[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][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],0.4517741422758867
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)cc3C(F)(F)F)CC2)c1Cl,[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][N][O][C][C][C][N][Branch2][Ring1][#C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S][Cl],0.8068546980032074
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][#C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch2],0.1710127726310287
COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1,[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][S][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][O],-0.6630136489610498
COC[C@H](C)Oc1cc(Oc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1,[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][=Branch2],-1.0015788300033788
COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1,[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][=N],-2.124624308582811
COC[C@H](C)Oc1cc(Oc2ccc(Cl)cc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1,[C][O][C][C@H1][Branch1][C][C][O][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][#Branch2],-0.39050996665868765
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,[C][C@@H1][C][N][Branch2][Ring2][Branch2][C][=C][Branch1][C][F][C][Branch1][C][N][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][Ring1][F][C][C@H1][Branch1][C][C][N][Ring2][Ring1][O],-1.9099244376779196
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,[C][O][C][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch2][=Ring1][=N],-2.46318948962514
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O,[O][=C][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][N+1][=Branch1][C][=O][O-1][C][C][Ring1][=N][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][O][=O],-1.6043900060055742
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,[O][=C][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O],-2.5787971124200815
Cc1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1,[C][C][=N][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][=N][O][Ring2][Ring1][N],0.3609395815084327
C[C@@H]1CN(c2noc(C(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1,[C][C@@H1][C][N][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][Branch2][C][C][N][Ring1][=C][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],0.5673817650708284
C[C@@H]1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1,[C][C@@H1][C][N][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][C][N][Ring1][#C][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],1.4757273727453695
CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1,[C][C][Branch1][C][C][C][=N][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][=N][O][Ring2][Ring1][N],0.9389776954831404
COc1cc(C(=O)c2cc(Cl)ccc2N)cc(OC)c1OC,[C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C],1.005039194223107
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],-1.8851513756504323
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1],-1.1749902641957912
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],-1.8356052515954573
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc(CO)c2)n1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring2],-0.9602903932908996
CSCc1cc(N2CCOCC2)nc(-c2ccccc2)n1,[C][S][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C],0.905946946113157
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccccc2)n1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C],-0.184067783096292
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NS(C)(=O)=O)cc2)n1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][=N][Ring2][Ring1][#Branch1],-1.084155703428337
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],1.3518620626079316
Fc1ccc(-c2cn3ccccc3n2)cc1,[F][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C],0.773823948633224
Clc1ccc(-c2cn3ccccc3n2)cc1,[Cl][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C],1.5170158094578483
c1ccc(-c2cn3ccccc3n2)cc1,[C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C],0.6086702017833073
CNc1c(Br)cnc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)nc12,[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][Ring2][Ring1][Ring2][=Ring1][#C],0.5921548270983157
COc1ccc(-c2nc3c(NCCCNC(C)=O)c(Br)cnc3[nH]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][O][N][C][C][C][N][C][Branch1][C][C][=O][C][Branch1][C][Br][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],0.9224623207981487
CNc1c(Br)cnc2[nH]c(-c3ccc(O)cc3)nc12,[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][C][Ring1][P][=Ring1][N],0.25358964605598705
CNc1c(Br)cnc2[nH]c(-c3cccc(N)c3)nc12,[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][C][Ring1][P][=Ring1][N],0.6582163258382824
CCCSc1ncccc1C(=O)N(C)[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2,[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],0.2701050207409787
CCCSc1ncccc1C(=O)N(C)[C@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2,[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],0.2618473333984827
CCCSc1nc(NC)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2,[C][C][C][S][C][=N][C][Branch1][Ring1][N][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C][Ring1][=Branch1][C][C@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],0.9142046334556531
CCCSc1ncccc1C(=O)N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2,[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],0.08843589920607037
CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1,[C][C][C][C][O][C][=N][C][Branch1][C][N][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1],1.3188313132379483
COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1,[C][O][C][C][O][C][=N][C][Branch1][C][N][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1],-0.2501292818362585
COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1,[C][O][C][C][O][C][=N][C][Branch1][C][N][=C][NH1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][C],0.08017821186357435
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],-1.6704515047455406
Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][P][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],0.46828951696087834
Cc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][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],0.48480489164587004
COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][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],0.6334432638107951
COc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][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][=C][Ring2][Ring2][C],0.7573085739482324
O=C(COCc1ccncc1)N1CCN(c2ccc(Cl)cc2F)CC1,[O][=C][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][Ring1][=C],0.31965114479595336
O=C(COCc1ccncc1)N1CCN(c2ccc(F)cc2Cl)CC1,[O][=C][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C],0.38571264353592
O=C(COCc1ccncc1)N1CCN(c2ccc(Cl)cc2Cl)CC1,[O][=C][Branch1][N][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C],1.005039194223107
Cc1cc(Cl)ccc1N1CCN(C(=O)COCc2ccncc2)CC1,[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][P],0.872916196743174
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],-0.7125597730160248
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4)cc3)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][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][=N][S][Ring2][Ring1][S],-0.8694558325234455
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4c(Cl)cccc4Cl)cc3)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][Branch1][P][C][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][#C][S][Ring2][Ring2][C],0.11320896123355768
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],-1.1254441401408162
CCc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1,[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][#N][C][=C][Ring2][Ring1][Ring1],1.104131442333057
N#Cc1c(-c2ccc(-c3ccccc3C(F)(F)F)cc2)nc2ccncc2c1O,[N][#C][C][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][N][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][O],0.9389776954831404
CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][#N][C][=C][Ring2][Ring1][Ring1],0.6912470752082657
N#Cc1c(-c2ccc(-c3ccccc3OC(F)(F)F)cc2)nc2ccncc2c1O,[N][#C][C][=C][Branch2][Ring1][=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][=C][Ring1][P][N][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][O][O],1.062843005620578
Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch1][=C][C][=C][N][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][=N][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],0.4517741422758867
Cc1nc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)c[nH]1,[C][C][=N][C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][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][=C][Ring2][Ring1][Branch2][=C][NH1][Ring2][Ring1][=N],0.6664740131807784
Cc1ccc(-c2c[nH]cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][Ring1][O][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],0.5343510157008451
Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch1][O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][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],0.3113934574534577
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],-0.6795290236460415
C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c1ccccc1,[C][C@@H1][Branch2][Ring2][Branch1][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][C][=C][C][=C][Ring1][=Branch1],0.12972433591854934
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],0.36919726885092835
Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12,[C][C][=C][C][=C][C][=C][Ring1][=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],0.5591240777283324
COc1ccccc1Nc1cc(Oc2cc(C)c(C)nc2-c2ccccn2)ccn1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1],0.9967815068806114
COc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C],0.872916196743174
COc1ccc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=C][C][Branch2][Ring1][Branch2][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],1.1123891296755526
Cc1cc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(-c2ccccn2)nc1C,[C][C][=C][C][Branch2][Ring1][S][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring1][P][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][=C][C],0.14623971060354102
CN1CCCC(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][N][C][C][C][C][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][Branch2],-0.15103703372630864
CCN1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][C][N][C][C][C][C@@H1][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][Branch2],-0.184067783096292
CC(C)N1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][C][Branch1][C][C][N][C][C][C][C@@H1][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][Branch2],-0.4483137780561583
CCN1CCC[C@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][C][N][C][C][C][C@H1][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][Branch2],-0.2501292818362585
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],0.24533195871349103
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],0.21230120934350769
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],0.14623971060354102
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],-0.15103703372630864
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1],0.8564008220581824
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2],1.3766351246354194
O=c1cc(-c2ccccc2)oc2ccc(O)cc12,[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][P][Ring1][#Branch1],1.1867083157580154
O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][C][Ring1][#Branch1],0.9389776954831404
C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C,[C][C@@H1][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][=Branch1][C][=O][N][Branch1][C][C][C],1.244512127155486
C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12,[C][C@H1][Branch1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][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],0.872916196743174
COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(C)c3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],1.1867083157580154
C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO,[C][C@@H1][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][=Branch1][C][=O][N][Branch1][C][C][C][C][O],1.153677566388032
O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1,[O][=C][Branch1][C][O][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],0.30313577011096166
O=C(O)CO[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1,[O][=C][Branch1][C][O][C][O][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],-0.6464982742760583
O=C(O)CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1,[O][=C][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],-0.8116520211259748
O=C(O)CC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1,[O][=C][Branch1][C][O][C][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2],0.5591240777283324
O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(Cl)c1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][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][O][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],-0.20058315778128363
O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccc(F)cc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][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][O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.48960221476863747
O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][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][O][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],0.3774549561934244
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],-0.07671784764384632
C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12,[C][=C][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2],-0.0023986615613836274
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,[C][=C][C@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2],0.08017821186357435
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,[C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2],0.03888977515109536
C=CC12CCN(CC1)C(C(O)c1ccnc3ccc(OC)cc13)C2,[C][=C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2][C][Ring2][Ring1][=Branch1],-0.0684601603013503
CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1,[C][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.4978599021111333
O=C(CCc1ccccc1)c1ccccc1,[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3270890005804443
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,[C][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.3657369046312001
CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1,[C][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.39050996665868765
Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][N][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],0.5508663903858367
Cc1cnc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)[nH]1,[C][C][=C][N][=C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][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][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][=N],0.8481431347156864
Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][O][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],0.6995047625507613
Cc1ccc(-c2ncc(C)n2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch1][N][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][Ring1][=N][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],0.41874339290590334
CCSc1c(Cc2ccccc2C(F)(F)F)sc2c1c(=O)n(C)c(=O)n2CC(C)C,[C][C][S][C][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Branch1][C][C][C],1.921642489240144
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N(C)C)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][Branch1][Ring2][Ring1][N],0.6086702017833073
CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][S][C][C][C][O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][Branch1][Ring2][Ring1][N],1.5583042461703274
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC(C)C)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#Branch1][S][C][Branch1][C][C][C][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][Ring2][Ring2][Ring1][O],1.863838677842673
Oc1cc(-c2ccccc2)nc2ccnn12,[O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=N][N][Ring1][#C][Ring1][Branch1],-0.7125597730160248
N#Cc1cnn2c(N)cc(-c3ccc(F)cc3)nc12,[N][#C][C][C][=N][N][C][Branch1][C][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=Ring1][P][Ring1][=C],0.05540514983608703
COc1ccc(-c2cc(N)n3ncc(C#N)c3n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=C][Branch1][C][N][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][C],0.21230120934350769
N#Cc1cnn2c(N)cc(-c3ccccc3)nc12,[N][#C][C][C][=N][N][C][Branch1][C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][S][Ring1][=N],0.2618473333984827
CC(Nc1ncnc2ccccc12)c1ccccc1,[C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0215545689080987
c1ccc(CNc2ncnc3ccccc23)cc1,[C][=C][C][=C][Branch1][P][C][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C],0.864658509400678
COc1cc2ncnc(NCc3ccccc3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C],0.9307200081406447
COc1cc2ncnc(NCc3cccc(C)c3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],1.104131442333057
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],1.4674696854028733
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C],0.9389776954831404
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1],0.9389776954831404
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C],0.8976892587706614
CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2,[C][O][C@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][=N][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],-1.521813132580616
N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1,[N][#C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][C][C][N][C][C][C@H1][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@H1][Branch1][C][O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],-1.6952245667730284
N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1,[N][#C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][C][C][N][C][C][C@@H1][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@@H1][Branch1][C][F][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P],-1.2410517629357576
CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2,[C][O][C@@H1][C][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][=N][C][C][C@H1][Ring2][Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],-1.1171864527983204
CC1(c2ccc(Cl)c(Cl)c2)CC(=O)NC(N)=N1,[C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][Ring1][S],-0.4730868400836458
CC1(c2ccccc2)CC(=O)NC(N)=N1,[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=N][Ring1][=C],-1.2740825123057409
NC1=NC(c2ccc(Cl)c(Cl)c2)CC(=O)N1,[N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][Ring1][#C],-0.5804367755360916
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OCC(C)(C)CN(C)C)n1,[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][S][O][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=N][Ring1][#C],0.03063208780859971
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(Cl)n1,[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1],0.773823948633224
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OCCCN(C)C)n1,[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][#Branch2][O][C][C][C][N][Branch1][C][C][C][=N][Ring1][=N],-0.7125597730160248
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2,[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],-2.851300794722444
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],-2.331066492145207
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],-1.8603783136229446
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(-c4n[nH]c(=O)o4)c3)cnc2[nH]1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch2][Ring1][Branch1][C][=C][N][=C][C][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Ring1][N][=C][N][=C][Ring2][Ring1][O][NH1][Ring2][Ring1][=C],-0.423540716028671
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cc(-c4n[nH]c(=O)o4)cnc3OC)cnc2[nH]1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][N][=C][Ring1][N][O][C][=C][N][=C][Ring2][Ring1][=N][NH1][Ring2][Ring1][S],0.6169278891258033
CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cnc(OC)c(-c4n[nH]c(=O)o4)c3)cnc2[nH]1,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][Branch2][Ring1][=Branch2][C][=C][N][=C][Branch1][Ring1][O][C][C][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Ring1][=C][=C][N][=C][Ring2][Ring1][=N][NH1][Ring2][Ring1][S],0.12972433591854934
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],-0.5969521502210833
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],-1.5713592566355907
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],-0.5804367755360916
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],1.104131442333057
CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],1.1867083157580154
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1.0215545689080987
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][#Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][C][C][Ring2][Ring1][N],0.575639452413324
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(S(=O)(=O)CC(F)(F)F)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][Branch2][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C][C][C][Ring2][Ring1][=N],-0.2996754058912335
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)N2CCN(S(C)(=O)=O)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][=Branch1][C][C][C@@H1][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][O],-0.753848209728504
COc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N],0.7490508866057364
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1,[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.005039194223107
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1,[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0380699435930905
CC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.7951366464409831
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccc(C(=O)O)cc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-1.0924133907708329
COc1cc(OC)cc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][=C][Ring2][Ring2][Branch2],0.08017821186357435
Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][N][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][F][N][Ring2][Ring1][=N][C][Branch1][C][C][C],-0.0023986615613836274
CN[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1,[C][N][C@H1][C][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=N],-0.7786212717559915
Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][N][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][F][N][Ring2][Ring1][=N][C][Branch1][C][C][C],0.1627550852885327
CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(F)cc4)c23)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][NH1][N][=C][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],1.7482310550477318
COc1ccc(OC)c(CNc2[nH]nc3cccc(Oc4ccc(S(C)(=O)=O)cc4)c23)c1,[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][#Branch1][C][N][C][NH1][N][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring2][Ring1][P][=C][Ring2][Ring1][=C],1.2775428765254693
CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(S(C)(=O)=O)cc4)c23)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][NH1][N][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring2][Ring1][P][C][=C][Ring2][Ring1][N],0.38571264353592
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],-0.2170985324662753
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],0.27836270808347435
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],0.27836270808347435
Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][=Branch2][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][F][N][Ring2][Ring1][=N][C][Branch1][C][C][C],-0.02717172358887131
Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][N][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][P][=N][C][=C][Ring2][Ring1][Branch2][F][N][Ring2][Ring1][=C][C][Branch1][C][C][C],0.20404352200101203
Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][Branch2][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][=N][Ring2][Ring1][#Branch1][N][Ring2][Ring1][N][C][Branch1][C][C][C],-0.24187159449376264
CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,[C][N][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][O],-0.9355173312634122
CN1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,[C][N][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2],-1.0263518920308663
CCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,[C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][O],-0.7786212717559915
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],0.22881658402849936
CCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12,[C][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],0.23707427137099538
CCCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12,[C][C][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],0.4765472043033744
CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring1][=Branch2][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1],1.1867083157580154
CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring1][O][C][C][N][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1],0.8151123853457031
CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring1][Branch2][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1],0.5343510157008451
CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][S][Ring2][Ring1][#Branch1],1.8555809905001774
CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S][C][C][C][O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][N],1.8142925537876984
CC(C)n1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][S][Ring2][Ring1][#Branch1],1.492242747430361
OC1(c2ccc(-c3ccccc3)cc2)CN2CCC1CC2,[O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][N][C][C][C][Ring2][Ring1][C][C][C][Ring1][=Branch1],-0.5474060261661083
Oc1ccc(-c2ccc(C3(O)CN4CCC3CC4)cc2)cc1,[O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],-1.0015788300033788
c1ccc(-c2ccc(C3CN4CCC3CC4)cc2)cc1,[C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2],-0.33270615526121683
OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,[O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],0.7573085739482324
Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],-0.184067783096292
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,[O][=C][Branch1][C][O][C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],-0.7373328350435123
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,[C][O][C][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][Ring1][=C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],1.3518620626079316
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],0.9307200081406447
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],1.1784506284155194
Cc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)cs3)CC2)c(Cl)c1Cl,[C][C][NH1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][S][Ring1][Branch2][C][C][Ring1][=C][=C][Branch1][C][Cl][C][=Ring2][Ring1][#Branch1][Cl],-1.6704515047455406
CONC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1,[C][O][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][C][Cl][C][=Ring1][#Branch1][Cl][C][C][Ring1][P][S][Ring2][Ring1][=Branch1],0.773823948633224
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl,[C][C][NH1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][Ring1][Branch2][C][C][Ring1][=C][=C][Branch1][C][Cl][C][=Ring2][Ring1][#Branch1][Cl],-1.7695437528554907
CCc1c(C)nc2sc(C(N)=O)c(N)c2c1C,[C][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][Ring1][=Branch2][=C][Ring1][=C][C],0.3774549561934244
Cc1ccc2c(N)c(C#N)sc2n1,[C][C][=C][C][=C][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][S][C][Ring1][Branch2][=N][Ring1][N],0.05540514983608703
CN(C)c1ccnc2sc(C(N)=O)c(N)c12,[C][N][Branch1][C][C][C][=C][C][=N][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][Ring1][=N][=Ring1][=Branch2],-0.3822522793161918
N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1,[N][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][/C][=C][\S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Ring2][Ring1][Branch1],-0.15929472106880446
CCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1,[C][C][O][C][=C][C][=C][C][Branch1][=N][/C][=C][\S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=C][Ring1][=C][N][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1],-0.2501292818362585
COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1,[C][O][C][=C][C][=C][C][Branch1][=N][/C][=C][\S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=C][Ring1][=C][N][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1],-0.7373328350435123
C#CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][#C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=N][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch2][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring2][C][=O],1.0215545689080987
C=CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=N][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch2][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring2][C][=O],1.4509543107178817
Cn1cc(S(C)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring1][=Branch2][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],0.39397033087841604
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,[C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][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][Ring1][Ring2][Ring1][#Branch1][C],0.4022280182209117
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],-0.24187159449376264
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],-0.035429410931366964
CCN(CC)CC(=O)Nc1c(C#N)cnn1-c1ccccc1,[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.4557516338406493
Cc1cc(N)n(-c2ccccc2)n1,[C][C][C][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N],-0.753848209728504
Cc1cc(C)n(-c2cccc(Cl)c2C#N)n1,[C][C][C][=C][Branch1][C][C][N][Branch1][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][#N][N][=Ring1][#C],0.6912470752082657
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@@H](O)[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][#Branch1][=C][Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][S],-0.8116520211259748
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccc(F)cc34)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][S][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][S],-0.17581009575379614
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=C][Branch1][S][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=Ring2][Ring1][Branch2][Ring2][Ring1][#C],-0.423540716028671
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],1.43443893603289
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],1.2692851891829737
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],1.0215545689080987
Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12,[C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][O],0.9307200081406447
Nc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12,[N][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][O],0.11320896123355768
O=c1[nH]nc2cc(CO)c3ccc(-c4ccc[nH]4)cc3n12,[O][=C][NH1][N][=C][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][O][N][Ring2][Ring1][Ring2][Ring1][P],0.022374400466103693
NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,[N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],-1.2658248249632453
COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1,[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],-0.5143752767961249
O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO,[O][=C][Branch2][Ring2][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][C][O],-1.4392362591556576
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],-0.5474060261661083
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],-0.17581009575379614
Cc1c(-c2ccc(O)cc2)n(C)c2ccc(O)cc12,[C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][C][Ring1][#Branch1],1.3518620626079316
COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4cccnn34)n2)cc1,[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],0.526093328358349
CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4cccnn34)n2)cc1,[C][N][Branch1][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],-0.6299828995910667
CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4cccnn34)n2)cc1,[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],0.526093328358349
COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)cc1,[C][O][C][=C][C][=C][Branch2][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][=O][C][=C][Ring2][Ring2][Branch1],0.27836270808347435
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)c2ccccc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],0.08017821186357435
CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][=O][=C][Ring2][Ring2][Branch1],0.2205588966860037
Clc1n[nH]c2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c12,[Cl][C][=N][NH1][C][=C][C][=C][C][Branch2][Ring2][N][N][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][=C][Ring2][Ring2][Ring1][Ring2][Ring1][S],0.5095779536733573
c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1,[C][=C][C][Branch2][Ring2][N][N][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][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring2][Ring2][Ring1],0.7325355119207447
CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12,[C][N][Branch2][Ring2][O][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][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],0.8811738840856697
Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)O,[C][C][=C][C][Branch2][Ring1][#C][C][N][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][=C][C][=C][Ring2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O],-0.6464982742760583
Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O,[C][C][=C][C][Branch2][Ring1][S][C][N][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][O][O][C][C][=Branch1][C][=O][O],0.3774549561934244
Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2cc(Cl)ccc2Cl)ccc1OCC(=O)O,[C][C][=C][C][Branch2][Ring1][S][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][O][O][C][C][=Branch1][C][=O][O],0.022374400466103693
COc1ccnc(NC2CCN(C(=O)c3ccccc3)CC2)c1,[C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1],-0.08497553498634197
COc1ccnc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1,[C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1],0.5426087030433406
COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1,[C][O][C][=C][C][=N][C][Branch2][Ring1][N][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1],-0.3574792172887043
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Branch1],-0.3822522793161918
CC(C)(c1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1)S(C)(=O)=O,[C][C][Branch1][C][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],0.4022280182209117
Cn1ccc2c(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)cccc21,[C][N][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],-0.13452165904131697
Cn1c(=O)c2c(-c3oc(S(C)(=O)=O)cc3Cl)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][O][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Cl][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring2][Ring2][=O],1.492242747430361
Cn1c(=O)c2c(-c3ccc(S(C)(=O)=O)o3)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][O][Ring1][=Branch2][N][Branch2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch2][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring2][Ring1][=O],0.4517741422758867
Cc1cc(C#N)oc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][C][C][=C][Branch1][Ring1][C][#N][O][C][=Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],1.7977771791027064
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2],0.773823948633224
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(S(C)(=O)=O)CC1,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2],0.5426087030433406
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.46003182961838274
COc1ccc(S(=O)(=O)Nc2ccccn2)cc1,[C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],-1.0676403287433454
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],-1.5878746313205825
Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,[N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S],-1.794316814882978
CS(=O)(=O)n1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Branch2],1.0215545689080987
CCn1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Branch2],1.3105736258954528
Cn1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21,[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Branch2],1.3518620626079316
CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1,[C][C][Branch1][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],0.6664740131807784
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],0.31965114479595336
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],0.01411671312360804
N=C(N)Nc1ccc(C(=O)Oc2ccccc2)cc1,[N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C],-1.9594705617328947
N=C(N)Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1,[N][=C][Branch1][C][N][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C],-1.373174760415691
N=C(N)Nc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1,[N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S],-1.2080210135657745
CCn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1,[C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][S][Ring1][#Branch2],0.6664740131807784
Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1,[C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][S][Ring1][#Branch2],0.43525876759089505
CC(C)Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1,[C][C][Branch1][C][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][S][Ring1][#Branch2],1.2858005638679655
Cc1onc(C(N)=O)c1C(=O)Nc1nccs1,[C][C][O][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],-0.44005609071366264
Cc1onc(CO)c1C(=O)Nc1nccs1,[C][C][O][N][=C][Branch1][Ring1][C][O][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],-0.5226329641386208
CC(=O)c1noc(C)c1C(=O)Nc1nccs1,[C][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],-0.184067783096292
Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2,[C][C][=C][C][=C][N][=C][Branch1][Branch2][C][C][N][C][C][C][O][C][=C][C][Ring1][=N][=C][Ring1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],-0.8116520211259748
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2ncccc12,[O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.3766351246354194
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCCO)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][=N][C][Branch1][Branch2][N][C][C][N][C][C][O][=C][C][=C][Ring1][P][Ring1][=N],-0.3079330932337293
CC(C)NCC(O)COc1nccs1,[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=N][C][=C][S][Ring1][Branch1],-2.5870547997625777
N=C(N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)cs1,[N][=C][Branch1][C][N][N][C][=N][C][Branch2][Ring1][C][C][S][C][C][C][=Branch1][C][=N][N][S][Branch1][C][N][=Branch1][C][=O][=O][=C][S][Ring1][S],-2.281520368090232
CSc1nc(C(N)=O)c(N)s1,[C][S][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][S][Ring1][=Branch2],-0.7868789590984873
C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(N2CCOCC2)n1)c1ncc(F)cn1,[C][C@H1][Branch2][Ring2][Ring1][N][C][=N][C][Branch1][=N][N][C][=N][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],0.08017821186357435
Cc1cnc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)s1,[C][C][=C][N][=C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][F][S][Ring2][Ring1][=N],0.9142046334556531
Cc1cnc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)s1,[C][C][=C][N][=C][Branch2][Ring2][#Branch1][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1][S][Ring2][Ring1][N],0.4270010802483994
Cc1[nH]c2nc(NCc3ccc(Cl)cc3)nn2c(=O)c1Cc1ccccc1,[C][C][NH1][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.2692851891829737
Cc1[nH]c2nc(NCc3cccc(Cl)c3)nn2c(=O)c1Cc1ccccc1,[C][C][NH1][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.1867083157580154
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],1.252769814497982
Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1,[C][C][=C][C][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],1.1867083157580154
Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1,[C][C][=C][C][=C][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][C][F][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2],0.864658509400678
COc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],0.8068546980032074
O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1,[O][=C][Branch1][N][N][C][=N][C][=C][Branch1][C][F][S][Ring1][=Branch1][C@H1][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],0.8481431347156864
O=C(Nc1nccs1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1,[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C@H1][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],0.31965114479595336
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],0.9389776954831404
c1ccc(-c2nc3ccccc3[nH]2)nc1,[C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Ring1][#C],0.27836270808347435
Cc1cccc(-c2nc3cc(Cl)ccc3[nH]2)n1,[C][C][=C][C][=C][C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=N][Ring1][S],1.5995926828828064
O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C],0.526093328358349
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccccc2C(=O)O)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.8446827704959582
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2cccc(C(=O)O)c2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-1.224536388250766
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccc(C(=O)O)cc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-1.4970400705531284
CCCSc1ncccc1C(=O)NC1CCCCC1,[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],0.8894315714281658
CCCSc1ncccc1C(=O)NC1CCC(F)(F)CC1,[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2],0.5673817650708284
CCCSc1ncccc1C(=O)N(C)C1CCCCC1,[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1],0.9885238195381153
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(C(F)(F)F)c2)CC1,[C][N][C][C][N][Branch2][Branch1][Branch2][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][N][=C][Ring1][=Branch1][=N][Ring1][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring2][Ring1],0.8976892587706614
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2F)CC1,[C][N][C][C][N][Branch2][Ring2][#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][N][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][F][C][C][Ring2][Ring1][S],0.4104857055634077
Cc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1-c1cnc(N)c(C(=O)Nc2cccnc2)n1,[C][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][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S],0.3609395815084327
C[Si](C)(C)C#Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1,[C][Si][Branch1][C][C][Branch1][C][C][C][#C][C][=C][N][Branch2][Ring2][O][C][C@H1][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][#C][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1][N][=N][Ring2][Ring1][O],-0.7455905223860081
Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1,[C][C][=C][N][Branch2][Ring2][O][C][C@H1][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][#C][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1][N][=N][Ring2][Ring1][O],-0.753848209728504
O=C1O[C@@H](Cn2nncc2F)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1,[O][=C][O][C@@H1][Branch1][#Branch2][C][N][N][=N][C][=C][Ring1][Branch1][F][C][N][Ring1][N][C][=C][C][=C][Branch1][#C][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C],1.1371621917030403
O=C(c1cccc(Cl)c1Cl)N1CCN(c2ccccn2)CC1,[O][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0.674731700523274
Cc1ccccc1C(=O)N1CCN(c2ccccn2)CC1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0.01411671312360804
C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F,[C][C@@H1][Branch2][Branch1][=Branch1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][F][C][C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F],1.0958737549905613
CCCSc1c(C(=O)N(C)C2CCCCC2)cnn1-c1ccc(C(=O)O)cc1,[C][C][C][S][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][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],-1.2988555743332286
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],-1.2080210135657745
CCCSc1c(C(=O)NC2CCCCC2)cnn1-c1ccc(C(=O)O)cc1,[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][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],-1.2575671376207493
CN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1cccc2[nH]ncc12,[C][N][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][Ring1][P][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],0.864658509400678
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],0.6169278891258033
NS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],0.3609395815084327
O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1,[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],0.2618473333984827
O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@@]3(O)CN4CCC3CC4)cc2)cc1,[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],0.1214666485760537
O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1,[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],0.21230120934350769
Cc1cc2n[nH]c(=O)n2c2cc(-c3ccccc3CO)ccc12,[C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=C],0.8398854473731907
Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(CO)cc3)ccc12,[C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=C],0.575639452413324
Cc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CO)c3)ccc12,[C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=C],0.9885238195381153
CC1CC(CN)CC(CO)C1,[C][C][C][C][Branch1][Ring1][C][N][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch2],-2.942135355489898
NC(=O)C1CCCCC1,[N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],-1.042867266715858
CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1,[C][C][Branch1][C][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][C][Ring1][P],-2.0090166857878695
C[C@H](NC1=NC(=O)C(C)(C(F)(F)F)S1)c1ccccc1F,[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],0.773823948633224
C[C@H](NC1=NC(=O)[C@](C)(C(F)(F)F)S1)c1ccccc1F,[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],0.773823948633224
C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F,[C][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],0.773823948633224
COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,[C][O][C][=C][C][=N][C][Branch2][Ring1][O][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][Ring2][Ring1][=Branch1][O][C],-0.13452165904131697
Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,[C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=C][Ring1][N][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],0.44351645493339104
COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,[C][O][C][C][C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C][C],-2.3558395541726944
N#Cc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],0.6086702017833073
Fc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1,[F][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],1.0711006929630738
Fc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,[F][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2][F],1.1867083157580154
CCNCc1cnc(-c2ccc(C(=O)Nc3ccccc3N)cc2)s1,[C][C][N][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][S][Ring2][Ring1][Branch1],-1.0015788300033788
Nc1ccccc1NC(=O)c1ccc(-c2nccs2)cc1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O],0.11320896123355768
CCCNCc1cnc(-c2ccc(C(=O)Nc3ccccc3N)cc2)s1,[C][C][C][N][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][S][Ring2][Ring1][Branch1],-0.34096384260371265
Cn1c(N)nc(CCc2ccccc2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O],-0.13452165904131697
Nc1nc(CCc2ccccc2)cc(=O)[nH]1,[N][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][#C],-0.6299828995910667
Nc1nc(CCc2cccc(Br)c2)cc(=O)[nH]1,[N][C][=N][C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][S],0.29487808276846605
CC(c1ccccn1)n1[nH]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O,[C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O],-1.3649170730731952
CC(C)CC(c1ccccn1)n1[nH]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O,[C][C][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O],-0.27490234386374596
CCC(c1ccccn1)n1[nH]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O],-1.1254441401408162
Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](C(=O)O)CC2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@][Ring1][=Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][N][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O],-0.7951366464409831
Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@H](C(=O)O)CC2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@][Ring1][=Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][N][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O],-0.7125597730160248
Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](CC(=O)O)CC2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@][Ring1][=Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O],-0.5474060261661083
CC(=O)Nc1nnc(S(N)(=O)=O)s1,[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],-2.4301587402551568
Cc1nnc(N)s1,[C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1],-2.1163666212403154
CC(C)N(c1nnc(N)s1)C(C)C,[C][C][Branch1][C][C][N][Branch1][O][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][C][Branch1][C][C][C],-0.5556637135086041
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC(C)(O)C3)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch1][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][Branch2][Ring2][Ring1][#C],0.8398854473731907
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][=N],1.0711006929630738
CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][N],0.6912470752082657
CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,[C][C][C][C][S][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][Ring1],-0.5391483388236125
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],-2.2650049934052405
CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,[C][C][Branch1][C][C][Branch1][C][C][O][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],-0.7951366464409831
O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12,[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][N][Ring2][Ring1][Branch2][Ring1][=C],0.9389776954831404
Cc1ccccc1Cn1ccn2c(=O)cc(N3CCOCC3)nc12,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][S][Ring1][=N],0.11320896123355768
Cc1cccc(Cn2ccn3c(=O)cc(N4CCOCC4)nc23)c1,[C][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][#Branch1],0.526093328358349
CC(=O)c1ccc(N2CCN(S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)nc1,[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C@][C][C][C@H1][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][#Branch2],0.03888977515109536
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],0.24533195871349103
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],1.3518620626079316
CN(C)c1cccc2c(S(=O)(=O)Nc3cnccn3)cccc12,[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S],-1.042867266715858
COc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12,[C][O][C][=N][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Ring1][=N][Ring1][=Branch2],-0.2170985324662753
COc1nc(Cl)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12,[C][O][C][=N][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Ring1][=N][Ring1][=Branch2],-0.3492215299462085
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,[O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring2],-1.0676403287433454
OC1(c2ccccc2)CNCCc2ccccc21,[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],-0.6464982742760583
CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1,[C][N][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],0.27836270808347435
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],-1.5465861946081032
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],-1.8273475642529613
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],-0.8777135198659413
Nc1ccccc1NC(=O)c1ccc(-c2ncc(CN3CCC3)cc2F)cc1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][C][=C][Ring1][O][F][C][=C][Ring2][Ring1][C],-0.39050996665868765
N#Cc1cc(CN2CCC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1,[N][#C][C][=C][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][=C][N][=C][Ring1][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S],-0.7786212717559915
Cc1cc(CN2CCC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1,[C][C][=C][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][=C][N][=C][Ring1][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S],-0.8116520211259748
O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br,[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],1.43443893603289
CCN(C(=O)Nc1ccccc1)c1ccccc1,[C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.773823948633224
O=C(Nc1ccccc1)Nc1ccccc1C(=O)O,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],-1.8851513756504323
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]nc2C(F)(F)F)CC1,[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring1][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1],0.7077624498932573
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2)c1Cl,[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][Branch2][O][C][C][C][N][Branch2][Ring1][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C][Cl],1.2362544398129904
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F,[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][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F],0.9720084448531237
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],0.6912470752082657
COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],0.6086702017833073
COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1,[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1.5583042461703274
Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2)n1,[C][C][=C][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][N],1.0793583803055697
c1cn(-c2ccc(Oc3nccc(Oc4ccc5c(c4)OCO5)n3)cc2)cn1,[C][=C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][=N][C][=C][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][N],0.9142046334556531
Cc1cnc(Oc2ccc(-n3ccnc3)cc2)nc1Oc1ccc2c(c1)OCO2,[C][C][=C][N][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][N][=C][Ring2][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.153677566388032
COc1cc(N2CCN(C)CC2)c2nc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(N(C)C)c2c1,[C][O][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring2][Ring1],0.9389776954831404
CNc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c(N3CCN(C)CC3)cc(OC)cc12,[C][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][C][Ring1][#C],0.6334432638107951
COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c(N3CCN(C)CC3)cc(F)cc12,[C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][P][Ring1][=C],1.3931504993204111
NC(=O)Nc1cc(-c2cccc(F)c2F)sc1C(=O)N[C@H]1CCCNC1,[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][S][C][=Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1],-0.6960443983310332
NC(=O)Nc1cc(-c2ccccc2)sc1C(=O)N[C@H]1CCCNC1,[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1],-0.9272596439209163
N#Cc1ccc(-c2cc(NC(N)=O)c(C(=O)N[C@H]3CCCNC3)s2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-1.282340199648237
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3cccc(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][C][S][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],-0.3492215299462085
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],-0.9685480806333955
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3cccc(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][S][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C],-0.9107442692359247
CC(C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],0.11320896123355768
CC(C)C[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,[C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],0.526093328358349
CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1,[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],0.44351645493339104
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1],-0.9024865818934288
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],-2.4136433655701652
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],-0.5061175894536292
COc1ccc2nc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)ccc2c1,[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C@H1][C][C][C][C@H1][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],0.2205588966860037
COc1ccc2nc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)cc(C)c2c1,[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C@H1][C][C][C][C@H1][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N][C][=C][Branch1][C][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],0.20404352200101203
COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)nc2c1,[C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][N][C@H1][C][C][C][C@H1][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],0.24533195871349103
COc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1,[C][O][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C][=N][Ring1][P][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C],1.43443893603289
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)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][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S][=N][Ring2][Ring1][#Branch1],0.6086702017833073
COCCOc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1,[C][O][C][C][O][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][C][=N][Ring1][P][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C],0.9389776954831404
C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1,[C][C@@H1][Branch1][Ring1][C][#N][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][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C],1.104131442333057
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1,[N][#C][C][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][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C],0.5013202663308617
C[C@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1,[C][C@H1][Branch1][Ring1][C][#N][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][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C],0.773823948633224
Nc1nc(N)nc(-c2cccc(C(F)(F)F)c2)n1,[N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][P],0.195785834658516
CSc1nc(N)nc(-c2ccccc2)n1,[C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],0.674731700523274
Nc1nc(N)nc(-c2ccc(Cl)cc2)n1,[N][C][=N][C][Branch1][C][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C],-0.035429410931366964
CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring1][P][C][#N][C][=C][Ring2][Ring1][=Branch2],0.27836270808347435
CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(C(=O)O)c2C)cc1,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=C][C][C][=C][Ring2][Ring1][Branch1],-0.8116520211259748
CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(C(=O)NCCOCCN)c2C)cc1,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][N][=C][Ring2][Ring1][Ring2][C][C][=C][Ring2][Ring1][O],0.24533195871349103
CN(C)C(=O)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][=C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1],-0.3657369046312001
Nc1nc2cc3c(cc2s1)CCN(Cc1cccc(F)c1)CC3,[N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],0.9389776954831404
Nc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3,[N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P],0.4104857055634077
COc1ccnc(CCc2nc3c(C)ccnc3[nH]2)c1,[C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][C],-0.05194478561635863
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],-0.39050996665868765
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],0.625185576468299
O=C(O)CCC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1,[O][=C][Branch1][C][O][C][C][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],-0.17581009575379614
O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1,[O][=C][Branch1][C][O][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],-0.7455905223860081
O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1,[O][=C][Branch1][C][O][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],-0.3079330932337293
CNC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1,[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][N][Branch2][Branch1][Ring2][C][C][C@H1][Branch2][Ring1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][O],0.5095779536733573
CNC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1,[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][N][Branch2][Ring2][S][C][C][C@H1][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][=Branch2],0.27836270808347435
CN(C)C(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2cc(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][N][Branch2][Ring2][S][C][C][C@H1][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][=Branch2],0.29487808276846605
CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12,[C][N][Branch1][C][C][C][=C][C][=N][C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][S],1.2032236904430071
Cc1cc(C)c2c(N)c(C(=O)NCc3ccccc3)sc2n1,[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][S][=N][Ring2][Ring1][Branch1],1.0298122562505947
COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=C][Ring2][Ring1][=Branch1],1.3931504993204111
N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1,[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S],0.336166519480945
Cc1ccc(Oc2ccc(C(=O)NCc3ccncc3)cc2)cc1,[C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch1],1.2279967524704944
O=C(NCc1ccncc1)c1ccc(Oc2ccccc2)cc1,[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],0.905946946113157
CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][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],0.14623971060354102
COc1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ccc1N,[C][O][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][=C][Ring2][Ring1][N][N],0.7903393233182157
N#Cc1cccc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][Ring2][Ring1][N],1.0876160676480653
Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)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][N][=C][Ring2][Ring1][C][C][=N][NH1][Ring2][Ring1][=Branch2],0.36919726885092835
Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)cnc2C)n[nH]1,[C][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][N][=C][Ring1][S][C][=N][NH1][Ring2][Ring1][#Branch1],-0.3574792172887043
Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1,[C][C][=C][C][Branch2][Ring1][P][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][Branch2],0.28662039542597
CS(=O)(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],-0.5391483388236125
CNC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],-0.14277934638381282
CNS(=O)(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1,[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],-0.10974859701382965
Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21,[C][N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],1.1371621917030403
Cn1c(CN2CCN(c3ccccc3)CC2)nc2ccccc21,[C][N][C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],0.7820816359757197
Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21,[C][N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],1.3105736258954528
Cc1cc(C)nc(SCC(N)=O)n1,[C][C][=C][C][Branch1][C][C][=N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][Ring1][N],-1.5961323186630783
COCCNc1nc(C#N)nc(NCC(C)C)c1N,[C][O][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][Branch2][N][C][C][Branch1][C][C][C][=C][Ring1][=N][N],0.526093328358349
C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCC(F)(F)CC4)nc32)[C@H](O)[C@@H]1O,[C][C@H1][O][C@@H1][Branch2][Ring2][Ring1][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][S][O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][N][=C][Ring1][S][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O],-0.6134675249060749
C[C@H]1O[C@@H](n2cnc3c(N)nc(O[C@H]4CC[C@H](C)CC4)nc32)[C@H](O)[C@@H]1O,[C][C@H1][O][C@@H1][Branch2][Ring1][S][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][=N][O][C@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][#C][Ring2][Ring1][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O],0.15449739794603704
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],1.5170158094578483
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],1.3518620626079316
Clc1ccc(-c2c[nH]nn2)cc1,[Cl][C][=C][C][=C][Branch1][Branch2][C][=C][NH1][N][=N][Ring1][Branch1][C][=C][Ring1][O],0.6664740131807784
Cc1ccc(-c2c[nH]nn2)cc1,[C][C][=C][C][=C][Branch1][Branch2][C][=C][NH1][N][=N][Ring1][Branch1][C][=C][Ring1][O],0.34442420682344105
CN(C)C(=O)N[C@H]1CC[C@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring1][S][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][P][C][C][Ring2][Ring1][=Branch2],-1.843862938937953
NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)c1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],-0.5061175894536292
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],1.0711006929630738
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],0.08843589920607037
COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1,[C][O][C][=C][C][Branch2][Ring2][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][Ring1][=C][=N][NH1][Ring2][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],0.773823948633224
Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1,[C][C][C][=C][Branch2][Ring2][Ring1][C][N][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][=N][=N][Ring2][Ring1][Ring2][O][N][=Ring2][Ring1][O],1.153677566388032
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,[C][=C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O],-0.5639214008511
CCCCC1(CC)C(=O)NC(=O)NC1=O,[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],-0.5474060261661083
CC(=O)NCc1ccc(CN2CCN(c3ccccc3)CC2)cc1,[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1],-0.31619078057622513
CC(=O)NCc1ccc(CN2CCN(c3ccc(F)cc3F)CC2)cc1,[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],0.27836270808347435
COCCNCc1cncc(-c2ccc(F)cc2OC)n1,[C][O][C][C][N][C][C][=C][N][=C][C][Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=N][Ring1][#C],-0.4565714653986541
CCNCc1cncc(-c2ccc(F)cc2OC)n1,[C][C][N][C][C][=C][N][=C][C][Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=N][Ring1][#C],-0.8116520211259748
NC(=O)c1sc(-c2ccsc2)cc1N,[N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][C][=Ring1][#Branch2][N],0.05540514983608703
NC(=O)Nc1cc(-c2ccsc2)sc1C(N)=O,[N][C][=Branch1][C][=O][N][C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][C][=Ring1][#Branch2][C][Branch1][C][N][=O],0.11320896123355768
CCN(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1,[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],0.4022280182209117
CN(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],0.11320896123355768
c1ccc2cnccc2c1,[C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.46482915274114994
Nc1nccc2ccccc12,[N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.5474060261661083
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],0.8894315714281658
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,[Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C],0.09669358654856601
COc1ccc(-c2nc3c(NCCCNC(=O)C4CC4)c(Br)cnc3[nH]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][C][C][=N][C][=C][Branch1][#C][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][C][Br][=C][N][=C][Ring1][P][NH1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],-0.373994591973696
COc1ccc(-c2nc3c(NCCCNC(=O)C4(CN)CC4)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][C][=Branch1][C][=O][C][Branch1][Ring1][C][N][C][C][Ring1][Branch1][C][Branch1][C][Br][=C][N][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],-0.2170985324662753
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,[C][N][Branch1][C][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C],-0.4978599021111333
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,[C][N][Branch1][C][C][C][C][C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C],-0.5639214008511
O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc(Br)s1,[O][=C][O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][Ring1][N][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],-0.13452165904131697
O=C1O[C@]2(CN3CCC2CC3)CN1c1cccs1,[O][=C][O][C@][Branch1][N][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][Ring1][N][C][=C][C][=C][S][Ring1][Branch1],-1.042867266715858
CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1,[C][C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6573964942802775
CCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1,[C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.9307200081406447
O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)ccc2[nH]1,[O][=C][Branch2][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C@@H1][Branch1][C][O][C][O][C][Ring1][#C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],1.0215545689080987
O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)ccc2[nH]1,[O][=C][Branch2][Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][S][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],1.2197390651279987
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][N][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],-1.4392362591556576
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,[C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2],-1.8356052515954573
NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)n1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],-0.373994591973696
NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)nc1,[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1],-0.753848209728504
Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1][N][Ring2][Ring1][O][C][Branch1][C][C][C],-0.05194478561635863
Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][Branch2][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][=N][C][=C][Ring2][Ring1][=Branch1][F][N][Ring2][Ring1][N][C][Branch1][C][C][C],0.2701050207409787
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],-0.9685480806333955
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,[C][C][N][Branch1][Ring1][C][C][C][C][#C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],1.2279967524704944
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],-0.7125597730160248
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],-0.5474060261661083
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],1.863838677842673
CCOC(=O)c1ccc(OCCC2(C#N)CCN(c3ccc(C)nn3)CC2)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][C][Branch1][Ring1][C][#N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],1.1371621917030403
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],-0.6299828995910667
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],-0.05194478561635863
O=c1ccoc2ccccc12,[O][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.6299828995910667
CCOC(=O)c1coc2ccccc2c1=O,[C][C][O][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],-0.29141771854873766
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][#C][Ring2][Ring1][#Branch1],-2.694404735215023
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,[C][C][N][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][Ring2][Ring1][Branch1],-2.504477926337619
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],-1.3153709490182204
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],1.0298122562505947
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],1.43443893603289
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],1.3518620626079316
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)ccc12,[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][=C][C][Ring2][Ring1][Branch1][=Ring1][#Branch1],0.9885238195381153
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(C#N)cc12,[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][Branch1][Ring1][C][#N][=C][C][Ring2][Ring1][#Branch1][=Ring1][=Branch2],0.955493070168132
O=C1C(=O)c2cc(-c3ccccc3F)ccc2-c2ccccc21,[O][=C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],0.625185576468299
CCOc1ccccc1-c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0.41874339290590334
COC1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1,[C][O][C][Branch2][Ring2][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][C][Branch1][O][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1][C][C][O][C][C][Ring2][Ring1][O],1.1206468170180488
CCn1c(=O)ccc2cc(COc3cc(F)cc(C4(OC)CCOCC4)c3)ccc21,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][=N][C][Branch1][Ring1][O][C][C][C][O][C][C][Ring1][Branch2][=C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][N],1.4261812486903944
COc1ccc2nc3ccccc3c(N)c2c1,[C][O][C][=C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring1][O][=C][Ring1][#C],-0.9602903932908996
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,[C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][P][Ring1][Branch2],0.0058590257811120235
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],0.9885238195381153
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],1.0958737549905613
Cc1cc(Nc2nc(O[C@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1,[C][C][=C][C][Branch2][Ring2][C][N][C][=N][C][Branch1][P][O][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][N][=C][Ring2][Ring1][C][C][=N][NH1][Ring2][Ring1][=Branch2],0.46003182961838274
Cc1cc(Nc2nc(O[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1,[C][C][=C][C][Branch2][Ring2][C][N][C][=N][C][Branch1][P][O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][N][=C][Ring2][Ring1][C][C][=N][NH1][Ring2][Ring1][=Branch2],0.575639452413324
CCCc1c(OCc2ccc(-c3nn[nH]n3)cc2OC)ccc(C(C)=O)c1O,[C][C][C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][O][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Branch2][O],0.526093328358349
CCCc1c(OCc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O,[C][C][C][C][=C][Branch2][Ring1][Ring2][O][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][=Branch1][O],0.773823948633224
Oc1c2ncc3ccccc3c2nn1-c1ccccc1,[O][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.1254441401408162
Oc1c2ncc3ccccc3c2nn1-c1ccc(Cl)cc1,[O][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.5308906514811166
COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1,[C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1],-0.15929472106880446
COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1,[C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1],-0.09323322232883799
O=c1c2ccccc2oc2cc(O)cc(O)c12,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][S][Ring1][Branch2],1.013296881565603
O=c1c2ccccc2oc2cccc(O)c12,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#C][Ring1][#Branch1],1.3518620626079316
CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N,[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][C][Ring1][N][=C][Ring1][S][N],-0.2501292818362585
CCCNC(=O)c1nnc2c(-c3ncccn3)c(F)ccc2c1N,[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][F][C][=C][C][Ring1][=N][=C][Ring1][P][N],-0.07671784764384632
OCC(O)CN1CCN(c2ccccc2)CC1,[O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],-1.4557516338406493
CC(C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O,[C][C][Branch1][C][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Branch1][C][O][C][=O],-0.9024865818934288
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],0.12972433591854934
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(N)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Branch1][C][N][C][Ring1][N][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-1.224536388250766
C[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1,[C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C],-0.4317984033711668
CCC[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,[C][C][C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],0.08843589920607037
CCN1C(=O)NC(c2ccccc2)C1=O,[C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],-0.9602903932908996
CCC1(c2ccccc2)NC(=O)N(C)C1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O],-0.4730868400836458
Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCO,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][S][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][Ring1][S][C][C][O],0.1710127726310287
CC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21,[C][C][=Branch1][C][=O][O][C][C][N][C][Branch2][Ring1][C][S][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch1],0.8233700726881991
CCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1,[C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N],0.9389776954831404
O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N],0.195785834658516
COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C,[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C],1.6904272436502608
COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,[C][O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],1.483985060087865
NC(=O)c1cccc(C[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],-0.803394333783479
NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],-0.8694558325234455
O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(Cl)c1,[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],1.2197390651279987
O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],0.9472353828256364
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],-1.6209053806905658
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],-1.1254441401408162
CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(OC(CO)CO)c2Cl)n[nH]1,[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][O][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][=Branch1][Cl][=N][NH1][Ring2][Ring1][=N],0.5013202663308617
Cc1cc(Nc2nc(NCc3ccccn3)ncc2Br)n[nH]1,[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][=C][Br][=N][NH1][Ring2][Ring1][Branch1],0.526093328358349
C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@H]1Cl,[C][C@H1][O][C@@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][N][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][Ring1][N][=C][Ring1][=C][Ring1][P][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][Cl],1.252769814497982
C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@@H]1O,[C][C@H1][O][C@@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][N][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][Ring1][N][=C][Ring1][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O],-0.31619078057622513
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1,[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1],0.7325355119207447
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1,[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1],0.6086702017833073
O=C(O)CCCCn1nnc(-c2ccc(C(=O)N3CCC(N4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)CC3)cc2)n1,[O][=C][Branch1][C][O][C][C][C][C][N][N][=N][C][Branch2][Branch1][=Branch1][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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][=N][Ring2][Ring2][C],-0.46482915274114994
O=C(c1ccc(-c2nn[nH]n2)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.5226329641386208
O=c1[nH]n(Cc2ccncc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12,[O][=C][NH1][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][Branch2][=Ring1][N],-1.9181821250204156
CCC(c1ccncc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O],-1.2905978869907326
O=C1Nc2ccccc2C1(O)c1ccccc1,[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.373994591973696
CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F,[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F],0.195785834658516
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccn2)CC1,[O][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0.1627550852885327
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccccn2)CC1,[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0.31965114479595336
CCCN(CCC)CCc1cccc2c1CC(=O)N2,[C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1],-1.1584748895107995
CC1(C)C(=O)Nc2ccccc21,[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.11320896123355768
Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c(Cl)c1Cl,[C][C][NH1][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][Cl][=N][Ring1][#Branch2][C][C][Ring1][S][=C][Branch1][C][Cl][C][=Ring2][Ring1][=Branch2][Cl],-0.3492215299462085
Cc1ccc(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)[nH]1,[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][Cl][=N][Ring1][#Branch2][C][C][Ring1][S][NH1][Ring2][Ring1][Branch2],0.39397033087841604
O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)n[nH]1)Nc1cccc(F)c1F,[O][=C][Branch2][Ring2][N][C][C][=C][C][Branch2][Ring1][S][N][C][=N][C][=N][C][=C][C][Branch1][=C][O][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][=C][C][=C][Ring2][Ring1][Branch1][Ring1][P][=N][NH1][Ring2][Ring1][O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F],-0.08497553498634197
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO,[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][N][=C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O],-0.1675524084113003
c1ccc(CNc2nc3ccccc3[nH]2)cc1,[C][=C][C][=C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][P],0.4930625789883657
COc1cc(CNc2nc3ccccc3[nH]2)cc(OC)c1OC,[C][O][C][=C][C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C],0.1627550852885327
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],-0.8611981451809496
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],-1.51355544523812
COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1,[C][O][C][C][C@H1][Branch2][Ring1][Branch2][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1],1.1867083157580154
COCCC(Oc1ncnc2c1cnn2-c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C)cn1,[C][O][C][C][C][Branch2][Ring1][#C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1],1.104131442333057
N#Cc1cccc(COc2ccc3c(c2)OCCC3=O)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1],0.526093328358349
O=C1CCOc2cc(OCc3cccc(F)c3)ccc21,[O][=C][C][C][O][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1],1.0215545689080987
CC1(C)COCc2sc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)nc21,[C][C][Branch1][C][C][C][O][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][C][=Ring2][Ring1][O][Ring2][Ring1][S],0.195785834658516
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1,[N][#C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=N],-0.6134675249060749
Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2ccccc2)n1,[C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1],0.8976892587706614
N#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F,[N][#C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],-0.3822522793161918
CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC,[C][C][C][C][=C][C][Branch1][S][C][=N][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][O][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],-0.39050996665868765
O=C(NO)C1COC(c2ccc(F)c(C(F)(F)F)c2)=N1,[O][=C][Branch1][Ring1][N][O][C][C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][Ring1][S],-0.5226329641386208
CCCC(=O)NCc1cncc(-c2ccc(F)cc2OC)c1,[C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][Ring1][#C],0.6086702017833073
COc1cc(F)ccc1-c1cncc(CNC(C)C)c1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][Branch2][C][N][C][Branch1][C][C][C][=C][Ring1][O],-0.5474060261661083
Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1,[C][C][=C][N][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring1][P],-1.8108321895679695
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],-2.322808804802711
O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Br)cc12,[O][=C][NH1][C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][=N][C][=C][Ring1][O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2],0.022374400466103693
O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12,[O][=C][NH1][C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][=N][C][=C][Ring1][O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2],-0.1262639716988213
Cc1nc(C(=O)N2CCCC3(CCN(Cc4ccccc4)CC3)C2)cs1,[C][C][=N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][C][=C][S][Ring2][Ring1][=Branch2],-1.5878746313205825
Cc1nc(C(=O)N2CCCC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1,[C][C][=N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][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],-1.2575671376207493
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,[N][C][C][=C][N][Branch2][Ring1][Ring1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F][C][=Branch1][C][=O][N][=Ring1][P],-3.0247122289148565
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,[C][C][C][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][#C][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][Ring1][#C][F],-1.232794075593262
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],0.10495127389106203
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,[C][O][C][=Branch1][C][=O][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],0.6086702017833073
Nc1nccc(-c2cc3c([nH]2)[C@H](CCF)CNC3=O)n1,[N][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C@H1][Branch1][Ring2][C][C][F][C][N][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Ring1],-1.3649170730731952
Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1,[N][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C@@H1][Branch1][Ring2][C][C][F][C][N][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Ring1],-1.3649170730731952
CCN(C)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2NC(C)=O)cc1,[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#C],0.5178356410158533
CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(=O)OC)cc2)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][N][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][S],1.525273496800344
Nc1cccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1,[N][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][O],-0.46482915274114994
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],-0.7455905223860081
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],1.4179235613478984
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],1.4014081866629067
Cc1occc(=O)c1OCc1ccccc1,[C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.24187159449376264
Cc1occc(=O)c1OCc1ccc(F)cc1,[C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.20884084512377948
Fc1cccc(-c2cncc(CNCC3CC3)n2)c1F,[F][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][=N][Ring1][N][=C][Ring2][Ring1][C][F],-0.2831600312062418
COc1cc(F)ccc1-c1cncc(CNCC2CC2)n1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][=N][Ring1][N],-0.2996754058912335
CCCSc1c(C(=O)NC2CCCCC2)cnn1[C@H]1CC[C@@H](C(=O)O)CC1,[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@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2],-0.6382405869335624
CCCSc1c(C(=O)NC2CCCCC2)cnn1[C@H]1CC[C@H](C(=O)O)CC1,[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@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2],-0.9355173312634122
COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N][O][C],0.32790883213844935
Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N],0.5426087030433406
CCN1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][C][N][C][C][O][C@@H1][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][Branch2],0.4270010802483994
CC(C)N1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][C][Branch1][C][C][N][C][C][O][C@@H1][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][Branch2],0.5013202663308617
Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)s1,[C][C][=C][C][=C][Branch2][Ring1][S][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][P][S][Ring2][Ring1][Branch2],0.18752814731602038
Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1,[C][C][=C][C][=C][Branch2][Ring1][S][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][P][S][Ring2][Ring1][Branch2],0.22881658402849936
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2],-0.8611981451809496
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2],-1.1089287654558246
Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(N2CCOCC2)n1,[C][C][=N][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],-0.2996754058912335
Cc1nc(CS(=O)(=O)c2ccccc2)cc(N2CCOCC2)n1,[C][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],-0.9024865818934288
Oc1nc(-c2ccccc2)c(-c2ccccc2)o1,[O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P],1.0380699435930905
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,[O][=C][Branch1][C][O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P],-0.7951366464409831
COc1ccnc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1,[C][O][C][=C][C][=N][C][Branch2][Ring2][#C][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][=C][Ring2][Ring1][P],0.05540514983608703
COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1,[C][O][C][=C][C][=C][C][Branch2][Ring2][#C][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][=N][Ring2][Ring1][P],0.9967815068806114
COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][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][=Branch1][C][=O][C][O][Ring2][Ring1][N],-0.7621058970709998
O=C1COc2ccccc2N1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1,[O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][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],-0.9272596439209163
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],1.483985060087865
COc1ccccc1C(=O)Nc1nc2ccccc2s1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],1.194966003100511
CN(C)C(=O)N[C@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch2][Ring1][P][C][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][P][C][C][Ring2][Ring1][#Branch2],-1.6043900060055742
CN(C)C(=O)N[C@H]1CC[C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring1][P][C][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][P][C][C][Ring2][Ring1][#Branch2],-1.6869668794305324
COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][Ring2][C][C][O][C][C][Branch1][Ring2][C][Ring1][O][O][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],0.27836270808347435
COc1cc(N2CC3CNCC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],0.11320896123355768
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCCN1CCN(C)CC1,[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][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],-0.7951366464409831
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,[C][O][C][=C][C][Branch2][Ring2][O][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][S][O][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][Cl],1.104131442333057
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccncc2)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N],0.9389776954831404
CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][S][C][C][N][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],0.9389776954831404
CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][N],0.4930625789883657
CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][N],-0.05194478561635863
CC(C)COc1cc(OC(C)C)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1,[C][C][Branch1][C][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1],-0.46482915274114994
O=C(Nc1ccccn1)c1ccccc1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.03063208780859971
Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(OCCCNc3ccccn3)cc2)C(=O)O)c(C)c1,[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][P],-1.3814324477581867
O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl,[O][=C][Branch2][Ring2][Ring1][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-1.9677282490753907
CCCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12,[C][C][C][C][C][C][/N][=C][\C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1],-0.9768057679758914
CC(C)CCCC(C)/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12,[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][/N][=C][\C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1],-0.48134452742614164
NC(=O)c1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1,[N][C][=Branch1][C][=O][C][C][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][N][C][C][C][Ring1][Branch1][C][=C][Ring1][O][N][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2],-0.13452165904131697
NC1(c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=C][C][=C][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],0.526093328358349
CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C#N)c3)c(F)c2)C(=O)O1,[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][N][N][C][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][=C][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2],-0.5391483388236125
CC(=O)NC[C@H]1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1,[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C][=Branch1][C][=O][O][Ring2][Ring1][C],-1.2080210135657745
Nc1[nH]nc2ccccc12,[N][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1],-0.9602903932908996
Nc1[nH]nc2cccc(Cl)c12,[N][C][NH1][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=Ring1][#Branch2][Ring1][#Branch1],-0.20058315778128363
CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],0.25358964605598705
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.035429410931366964
O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@@]3(O)CN4CCC3CC4)cc2)cc1,[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],-0.32444846791872095
O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1,[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],-0.31619078057622513
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)CCC(=O)O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],-2.223716556692761
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)/C=C/C(=O)O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O],-2.372354928857686
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],0.9967815068806114
Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1,[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],-0.15929472106880446
COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1,[C][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][=N],0.674731700523274
COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCO4)ncnc2c1,[C][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=N][C][=N][C][Ring1][S][=C][Ring2][Ring1][N],0.7077624498932573
CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F,[C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C@@H1][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C@@H1][Ring1][S][F],-0.05194478561635863
CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F,[C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C@@H1][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C@@H1][Ring1][P][F],0.03063208780859971
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-1.323628636360716
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],-1.2905978869907326
COc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],-0.1675524084113003
O=C(CS(=O)(=O)c1ccccc1)c1ccccc1,[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.2501292818362585
O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12,[O][=C][NH1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],0.27836270808347435
O=c1[nH]c(-c2ccccc2)nc2cc(Cl)ccc12,[O][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][P][Ring1][#Branch1],0.9472353828256364
CC(C)c1noc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)n1,[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][N],0.773823948633224
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1,[C][C@@H1][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring1][=Branch2][C][C][N][Ring1][#C][C][=N][C][=C][Branch1][=N][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][=N][Ring1][S],0.773823948633224
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(N2CCNCC2)ncc1Cl,[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][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][Cl],-0.06020247295885465
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],-0.32444846791872095
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],-0.184067783096292
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],-0.20884084512377948
N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1,[N][#C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],-1.2410517629357576
N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cc1,[N][#C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][Ring1][#C][C][=C][Ring2][Ring1][#Branch2],-1.0758980160858413
Cc1nc(C(=O)[C@H](C)Oc2ccc(SCCCCCc3ccccc3)cc2)sc1CCCC(=O)O,[C][C][N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][S][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][C][=Ring2][Ring1][N][C][C][C][C][=Branch1][C][=O][O],-0.10974859701382965
Cc1nc(C(=O)[C@@H](C)Oc2ccc(SCCCCCc3ccccc3)cc2)sc1CCCC(=O)O,[C][C][N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][S][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][C][=Ring2][Ring1][N][C][C][C][C][=Branch1][C][=O][O],1.1701929410730236
Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1,[C][C][=C][C][=C][Branch2][Ring1][O][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],1.5995926828828064
Cc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1,[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1],0.8564008220581824
COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1,[C][O][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][N][C][C][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],0.6912470752082657
CNC(=O)C1(N2CCCNC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1,[C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][C][C][N][Branch2][Branch1][Ring2][C][C][C@H1][Branch2][Ring1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring2][O],0.03063208780859971
CC(c1cc2ccccc2s1)N(O)C(N)=O,[C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][Branch1][C][O][C][Branch1][C][N][=O],-0.09323322232883799
N=C(N)c1cc2c(I)cccc2s1,[N][=C][Branch1][C][N][C][=C][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],-1.1749902641957912
N#C/C(=C(\N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,[N][#C][/C][=Branch1][P][=C][Branch1][C][\N][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],1.0215545689080987
N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,[N][#C][/C][=Branch1][P][=C][Branch1][C][/N][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],0.9389776954831404
Nc1nc(-c2ccccc2)ns1,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O],0.03063208780859971
CC(=O)Nc1nc(-c2ccccc2)ns1,[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O],0.526093328358349
Cc1ccc(-c2csc3ncnc(O)c23)cc1,[C][C][=C][C][=C][Branch1][P][C][=C][S][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring1][S],0.3526818941659367
Oc1ncnc2scc(-c3ccccc3)c12,[O][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O],-0.07671784764384632
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],-0.9685480806333955
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],-1.653936130060549
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][N][S][Ring1][N][=Branch1][C][=O][=O],-1.4805246958681366
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O],-1.8603783136229446
Cc1nccc(-c2ccc(-c3nc4ccncc4c(O)c3C#N)cc2)c1Cl,[C][C][=N][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][#N][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2][Cl],-0.13452165904131697
Cc1cc(-c2ccc(-c3nc4ccncc4c(O)c3C#N)cc2)ccn1,[C][C][=C][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][#N][C][=C][Ring2][Ring1][Ring1][=C][C][=N][Ring2][Ring1][=Branch2],-0.46482915274114994
C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3[nH]ccc3c2)n1,[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring2],0.17927045997352437
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1],-0.08497553498634197
O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,[O][=C][Branch1][C][O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N],-1.9677282490753907
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,[C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][S][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O],-1.0098365173458745
O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1c[nH]c(=O)c(Cl)c1,[O][=C][Branch2][Ring2][O][C][C][C][C][N][Branch2][Ring1][=C][C][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][#C][C][C][Ring2][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][Branch2],0.7903393233182157
O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(=O)[nH]c1,[O][=C][Branch2][Ring2][O][C][C][C][C][N][Branch2][Ring1][=C][C][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][#C][C][C][Ring2][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1],0.7242778245782491
CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C,[C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C][=C][N][Ring2][Ring1][N][C],0.44351645493339104
CCCCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C,[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C][=C][N][Ring2][Ring1][N][C],1.2362544398129904
CN1CCN(CC(=O)Nc2ccc(-c3cccn4c(=O)cc(N5CCOCC5)nc34)c3sc4ccccc4c23)CC1,[C][N][C][C][N][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][=N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2][C][C][Ring2][Ring2][Branch2],0.3609395815084327
COCCN1CCN(CC(=O)Nc2ccc(-c3cccn4c(=O)cc(N5CCOCC5)nc34)c3sc4ccccc4c23)CC1,[C][O][C][C][N][C][C][N][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][=N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2][C][C][Ring2][Ring2][Branch2],0.8564008220581824
C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,[C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],0.9720084448531237
CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,[C][S][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],0.6664740131807784
CN(CCO)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1,[C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#C][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][P],1.005039194223107
CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(Cc3ccc(F)cc3)CC2)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#C][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][P],1.5087581221153528
O=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2ccccc2)s1,[O][=C][Branch1][=C][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],-0.2170985324662753
O=C(N[C@@H]1CN2CCC1CC2)c1ccc(-c2ccccc2)s1,[O][=C][Branch1][=C][N][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],-0.32444846791872095
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,[C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.0876160676480653
CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,[C][N][C][C][C][C][Ring1][Branch1][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.7242778245782491
Nc1nnc(-c2ccccc2)s1,[N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],-0.2996754058912335
CCCCCc1ccc(-c2nnc(N)s2)cc1,[C][C][C][C][C][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][C][=C][Ring1][N],1.624365744910294
C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1,[C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][=C][Ring1][=C][O][Ring1][P],1.1123891296755526
C[C@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1,[C][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][=C][Ring1][=C][O][Ring1][P],0.8976892587706614
Cc1ccc(C(=O)NC(C)C)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][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],-0.4978599021111333
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],-0.5721790881935958
O=C(CO)N1CCC[C@@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12,[O][=C][Branch1][Ring1][C][O][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],1.2775428765254693
O=C(CO)N1CCC[C@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12,[O][=C][Branch1][Ring1][C][O][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],1.2032236904430071
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,[C][C][S][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][Ring2][Ring1][N],1.3683774372929234
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,[C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],0.29487808276846605
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],0.872916196743174
Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1,[C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch2],0.8894315714281658
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],-1.4557516338406493
N#CCc1c[nH]c2ccc(OCc3ccccc3)cc12,[N][#C][C][C][=C][NH1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring1][=C],1.2775428765254693
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],0.8564008220581824
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],-0.4317984033711668
Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1,[C][C][=C][C][=C][C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch2],0.21230120934350769
N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],0.03063208780859971
CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,[C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2][Ring1][P],-0.46482915274114994
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2],1.3188313132379483
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1F,[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C@@H1][Ring1][P][F],-0.2996754058912335
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)nc2)CC1,[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][Ring1][P],-0.2996754058912335
Clc1cccc(Cl)c1-c1nnc2cccc(Cl)n12,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][N][Ring1][#Branch2][Ring1][#Branch1],0.4104857055634077
Clc1ccc(-c2nnc3cccc(Cl)n23)c(Cl)c1,[Cl][C][=C][C][=C][Branch1][P][C][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][N][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][P],0.5921548270983157
CN1CCC(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)(S(C)(=O)=O)CC1,[C][N][C][C][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Branch1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][#C],-0.2170985324662753
CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Branch1][C][C][N][C][C][Ring2][Ring1][O],-1.2080210135657745
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3ccccc3)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][S][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][O],0.41874339290590334
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3cccc(F)c3)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][Ring1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][N],0.864658509400678
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1,[C][C@@H1][N][C][Branch1][C][C][Branch1][C][C][C][O][C@@][Ring1][Branch2][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],-0.39050996665868765
C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1,[C][C@H1][N][C][Branch1][C][C][Branch1][C][C][C][O][C@][Ring1][Branch2][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],-0.39050996665868765
Cc1cc(COC(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)cc(C)n1,[C][C][=C][C][Branch2][Branch1][=Branch2][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch2][=O][=C][C][Branch1][C][C][=N][Ring2][Ring2][#Branch1],0.17927045997352437
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccncc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],0.20404352200101203
COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5474060261661083
COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,[C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][N][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6086702017833073
COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12,[C][O][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.1701929410730236
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc2ccccc12,[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.7903393233182157
C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,[C][C@][N][C@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],-0.46482915274114994
CC12NC(Cc3ccccc31)c1ccccc12,[C][C][N][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],-0.3822522793161918
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],1.0215545689080987
Nc1ccccc1NC(=O)c1ccccn1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],-0.9602903932908996
CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1,[C][N][C][C][Branch2][Ring2][P][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][F][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=N][S][Ring1][Branch1][C][=C][Ring1][S][F][C][Ring2][Ring2][C],-0.9602903932908996
O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F,[O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][=N][C][=N][S][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][N][Ring1][Branch1][C][C][N][C][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][F],-0.9602903932908996
CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1,[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][Br][NH1][Ring1][#C],0.773823948633224
COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cl,[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],0.44351645493339104
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],-0.6464982742760583
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-],[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N+1][Ring1][S][O-1],-1.0924133907708329
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1],-1.1502172021683037
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1],-1.3401440110457077
Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1,[C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],-0.943775018605908
O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,[O][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1],-0.48134452742614164
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],1.1206468170180488
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4ccoc34)n2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][C][=C][O][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],1.2692851891829737
Cc1cc(=O)n(-c2ccccc2)n1C,[C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C],-1.6952245667730284
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,[C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C],-1.1419595148258077
Cc1cc2n[nH]c(=O)n2c2cc(-c3ccco3)ccc12,[C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][O],-0.07671784764384632
Nc1cc2n[nH]c(=O)n2c2cc(-c3ccco3)ccc12,[N][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][O],0.2618473333984827
Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Branch1][C][C][Ring1][=Branch2][C][C][Ring1][O][C][=C][Ring1][P][N][=C][Ring2][Ring1][Branch2][C][Branch1][C][N][=O],-0.7125597730160248
Cc1nc(C)c(-c2ccc(C34CCC(CC(=O)O)(CC3)CC4)cc2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][Branch1][C][C][Ring1][#Branch2][C][C][Ring1][N][C][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O],-0.46482915274114994
CCOC(=O)C1(c2ccccc2)CCN(C)CC1,[C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N],-0.6299828995910667
c1ccc(C2CCNCC2)cc1,[C][=C][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N],-1.3401440110457077
CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P],0.46828951696087834
CC(O)C(C)OC(=O)[C@@H]1CC2c3cccc4c3c(cn4C(C)C)CC2N(C)C1,[C][C][Branch1][C][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][#C][N][Branch1][C][C][C][Ring2][Ring1][Ring2],0.526093328358349
O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccccc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#C][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6795290236460415
O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccc(F)cc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#C][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.4730868400836458
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],-1.1254441401408162
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],-0.894228894550933
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],1.3766351246354194
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],1.3931504993204111
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1,[C][C][=C][C][Branch2][Ring2][C][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][N][=C][Ring2][Ring1][C][C][=N][NH1][Ring2][Ring1][=Branch2],-0.20058315778128363
Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1,[C][C][=C][C][Branch2][Ring1][P][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][Branch2],-0.1675524084113003
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],0.7077624498932573
CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NC[C@@H](O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1,[C][C][Branch1][C][O][C][N][Branch2][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P][C][Ring2][Ring2][=Branch2],0.3113934574534577
CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1,[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][Ring1][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring2][C],0.8564008220581824
CC(=O)N1CCN(CCOc2ccc(C3(O)CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1,[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][=Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][Branch1][C][O][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring2][Ring1],0.03063208780859971
Cc1ccsc1Cn1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O,[C][C][C][=C][S][C][=Ring1][Branch1][C][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O],-0.8364250831534623
O=c1[nH]n(Cc2cccs2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12,[O][=C][NH1][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][#Branch1][=Ring1][N],-0.5308906514811166
Cc1ccc(C(=O)N(CCCN)[C@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,[C][C][=C][C][=C][Branch2][Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][N][C@H1][Branch2][Ring1][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring2][Ring2],0.5921548270983157
Cc1ccc(C(=O)N(CCCN)Cc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][N][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P],-0.5721790881935958
CC(=O)c1ccc2[nH]c(-c3cccnc3)cc(=O)c2c1,[C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring1][P],-0.6217252122485708
CNC(=O)c1ccc2c(=O)cc(-c3cccnc3)[nH]c2c1,[C][N][C][=Branch1][C][=O][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],-0.9520327059484038
COc1ccc(C=C2SC(=O)NC2=O)cc1OC,[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][C],-0.8199097084684707
COc1cc(/C=C2/SC(=O)NC2=O)cc(OC)c1O,[C][O][C][=C][C][Branch1][=N][/C][=C][/S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O],-1.1749902641957912
O=c1ccc2ccccc2[nH]1,[O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][#Branch2],-0.6960443983310332
Cc1cc(=O)[nH]c2ccccc12,[C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],-0.2170985324662753
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],-0.6217252122485708
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],-0.48134452742614164
Cc1cnc(NC(=O)Cc2ccccc2)s1,[C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C],0.6086702017833073
O=C(Cc1ccccc1)Nc1nccs1,[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1],0.27836270808347435
CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O],0.11320896123355768
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O],-0.6877867109885373
O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12,[O][=C][Branch1][C][O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.48480489164587004
Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21,[C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],0.68298938786577
CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],0.6169278891258033
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,[N][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],0.1710127726310287
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],1.4261812486903944
CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=Branch1][=N][=C][Branch1][C][/Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],1.5913349955403107
Cc1oc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][C][O][C][Branch1][Ring1][C][#N][=C][C][=Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],1.7317156803627396
Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][C][O][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],0.8564008220581824
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)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][#Branch1][N][C][C][C][Ring1][Ring1][S][C][Ring2][Ring1][#Branch1][=Ring1][=Branch2],1.8225502411301941
OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc12,[O][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][S][C][Ring2][Ring1][#Branch1][=Ring1][=Branch2],0.7820816359757197
CNc1c(Cl)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12,[C][N][C][=C][Branch1][C][Cl][C][=N][C][NH1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Ring2],0.38571264353592
CNc1c(C(N)=O)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12,[C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][C][NH1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][=N][C][Ring2][Ring1][O][=Ring2][Ring1][Ring2],-0.018914036246375294
COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1,[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],1.0215545689080987
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,[C][C@][Branch1][C][O][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N],0.58389713975582
O=S(=O)(Cc1cc(Cl)cc(Cl)c1)NCC(c1ccccc1)N1CCCCCC1,[O][=S][=Branch1][C][=O][Branch1][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1],0.8811738840856697
O=S(=O)(Cc1ccccc1)NCC(c1ccccc1)N1CCCCCC1,[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1],0.5508663903858367
CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1,[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],1.194966003100511
C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1,[C][C@@H1][Branch1][Ring1][C][O][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],0.38571264353592
COc1c2occc2cc2ccc(=O)oc12,[C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1],-0.15929472106880446
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,[C][C][=C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][Branch1][C][C][=C][Ring1][=N][O][Ring1][S],1.0793583803055697
Nc1c(C(=O)NC2CC2)nnc2c(-c3ncccn3)c(F)ccc12,[N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=N][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=N],-0.4730868400836458
Nc1c(C(=O)NC2CC2)nnc2c(-c3ncccn3)cccc12,[N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=N][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][N],-0.5474060261661083
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],-1.4392362591556576
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],1.5087581221153528
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],-0.08497553498634197
COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2N)c1,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Ring1][O][N][=C][Ring2][Ring1][Ring2],-0.018914036246375294
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],0.9389776954831404
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],1.1867083157580154
COc1cc(Nc2ncnc3cccc(O[C@H](C)C(=O)N4CCOCC4)c23)ccc1Oc1ccc(C)nc1,[C][O][C][=C][C][Branch2][Ring2][Branch1][N][C][=N][C][=N][C][=C][C][=C][C][Branch2][Ring1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][Ring1][P][=C][C][=C][Ring2][Ring1][N][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1],1.1867083157580154
Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N5CCOCC5)c34)cc2C)cn1,[C][C][=C][C][=C][Branch2][Branch1][Ring1][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=N][C][=C][C][=C][C][Branch2][Ring1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][Ring1][P][C][=C][Ring2][Ring1][N][C][C][=N][Ring2][Ring2][Ring2],1.6326234322527897
CC(C)Oc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12,[C][C][Branch1][C][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=C][Ring2][Ring1][=C][Ring1][P],0.773823948633224
COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCC1,[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1],-0.4483137780561583
CC(=O)Nc1ccc2ccn(-c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][#Branch1][N][C][C][C][C][O][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][P][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],0.34442420682344105
CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][=C][C][C][=C][Branch1][#Branch2][N][C][C][C][N][Branch1][C][C][C][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],-0.4483137780561583
CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C,[C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][S][C][=C][Branch2][Ring1][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][Branch1][C][C][C],-0.4565714653986541
Cc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C,[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][S][C][=C][Branch2][Ring1][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][Branch1][C][C][C],-0.6795290236460415
O=c1[nH]n(CC#Cc2ccccc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12,[O][=C][NH1][N][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][#Branch2][=Ring1][N],-0.31619078057622513
CC(C#Cc1ccccc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O,[C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O],-0.6299828995910667
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cn2)CC1,[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][P],-0.2170985324662753
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)C[C@@H]1F,[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C@@H1][Ring1][P][F],-0.05194478561635863
OCC[C@@]1(c2cc3ccccc3o2)CCCNC1,[O][C][C][C@@][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][C][N][C][Ring1][#C],-1.7365130034855074
OCC[C@]1(c2cc3ccccc3o2)CCCNC1,[O][C][C][C@][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][C][N][C][Ring1][#C],-1.6869668794305324
COc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c(C)n1,[C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][Branch1][#Branch1][N][=C][Ring1][O][Ring1][#Branch1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][O][=O][C][Branch1][C][C][=N][Ring2][Ring1][#Branch2],1.4509543107178817
COc1ncccc1-c1cccc2c(N)c3c(nc12)CN(C1CCC1)C3=O,[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][Branch1][#Branch1][N][=C][Ring1][O][Ring1][#Branch1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][O][=O],0.905946946113157
NC(=O)c1ccc(=O)n(Cc2ccc(F)c(F)c2)c1,[N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Ring1][S],-0.654755961618554
NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1,[N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring1][S],0.1627550852885327
Cc1ncc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][N][Ring2][Ring1][Branch2][C][Branch1][C][C][C],0.5921548270983157
Cc1ncc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][=C][Ring2][Ring1][Ring1][F][N][Ring2][Ring1][=Branch2][C][Branch1][C][C][C],0.6995047625507613
CSc1nc(-c2ccccc2)nn1Cc1ccccc1,[C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3766351246354194
Nc1nc(-c2ccccc2)nn1Cc1ccccc1,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.20884084512377948
c1ccc(CN(Cc2ccccc2)c2nn[nH]n2)cc1,[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],-0.654755961618554
Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nn[nH]n2)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],0.4765472043033744
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2][F],0.526093328358349
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2],1.0380699435930905
CN1CC=CCC(c2cc3ccccc3o2)C1,[C][N][C][C][=C][C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][S],0.25358964605598705
C1=CCC(c2cc3ccccc3o2)CNC1,[C][=C][C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][N][C][Ring1][S],-0.184067783096292
O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21,[O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C],0.195785834658516
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,[O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring1],0.3609395815084327
Oc1nc2cc(Cl)cc(Cl)c2c(O)c1-c1ccccc1,[O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][O][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.46482915274114994
Oc1nc2ccccc2c(O)c1-c1ccccc1,[O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.183247951538287
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],-0.46482915274114994
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],-1.5300708199231117
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][Branch2][Ring2][Ring1][#C],0.4765472043033744
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][=C],1.3518620626079316
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],0.36919726885092835
CC(C)C(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1,[C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][Branch2][Ring1][C][C][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.1867083157580154
CC(C)CNc1nc(C#N)nc(N2CCNCC2)c1N,[C][C][Branch1][C][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][=C][N],-1.2080210135657745
CC(=O)N1CCN(c2nc(C#N)nc(NCC(C)C)c2N)CC1,[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][Branch2][N][C][C][Branch1][C][C][C][=C][Ring1][=N][N][C][C][Ring2][Ring1][Ring2],0.195785834658516
O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c1ccccc1,[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5335311841428396
COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N][O][C],1.104131442333057
Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,[N][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][F][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][S][Cl],0.11320896123355768
Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,[N][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][=C][C][Branch1][C][F][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][S][Cl],0.4022280182209117
CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],-2.075078184527836
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=N][S][N][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],-1.9677282490753907
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2ncccc2c1,[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],1.4096658740054027
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],0.526093328358349
CC1CCC(CC(=O)Nc2cccc3ncccc23)CC1,[C][C][C][C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],1.153677566388032
O=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(NCCCO)ccc12,[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=N][C][Branch1][=Branch1][N][C][C][C][O][=C][C][=C][Ring1][S][Ring1][O],0.9307200081406447
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C)n1,[C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring1][P],0.6582163258382824
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1,[C][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][C][Cl][C][=C][Ring1][#Branch1],1.492242747430361
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],0.526093328358349
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],0.11320896123355768
O=c1[nH]n(Cc2ccsc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12,[O][=C][NH1][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][#Branch1][=Ring1][N],-0.8694558325234455
CC(c1ccsc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O,[C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O],-1.042867266715858
CN1CCN(c2cc(F)cc3c(=O)cc(C(=O)Nc4ccc(N5CCOCC5)cc4)[nH]c23)CC1,[C][N][C][C][N][Branch2][Ring2][P][C][=C][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][NH1][C][Ring2][Ring1][O][=Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][P],0.44351645493339104
COc1cc(N2CCN(C)CC2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1,[C][O][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][P],0.44351645493339104
CCNc1nc(C#N)nc(Nc2ccccc2)n1,[C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C],0.7820816359757197
Nc1ncnc(Nc2ccccc2)n1,[N][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],-0.6299828995910667
CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC,[C][C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][Ring2][O][C][=C][N][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][O][C],0.9307200081406447
CCc1[nH]nc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)c1C,[C][C][C][NH1][N][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][=N][C][=C][Branch2][Ring1][Branch2][O][C][=C][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C][C][=Ring2][Ring1][S][C],0.5178356410158533
CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc(N)c3)n2)CC1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring1][P][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch1],-0.6712713363035456
CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3ccccc3)n2)CC1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch1],0.3609395815084327
COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Ring2][N][C][=N][C][=N][C][=C][C][Branch1][=C][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch1][Ring1][P][=C][Ring2][Ring1][=N],-0.13452165904131697
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCNCC1,[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][C][N][C][C][Ring1][=Branch1],-0.8777135198659413
CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3nc[nH]c3C)CC2)c1,[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][N][C@@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Ring1][N][N][C][C][N][Branch1][#Branch2][C][C][N][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][=N][=C][Ring2][Ring1][S],0.12972433591854934
CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(C)CC)cc2)N2CCN(Cc3c[nH]c(C)n3)CC2)c1,[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=C][C@@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Ring1][N][N][C][C][N][Branch1][N][C][C][=C][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][S],-0.04368709827386298
O=c1ccc(=O)c2ccccc2[nH]1,[O][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][N],-0.943775018605908
Cc1cc2[nH]c(=O)c(O)cc(=O)c2cc1C,[C][C][=C][C][NH1][C][=Branch1][C][=O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=C][Ring1][=C][C],-0.14277934638381282
NC12CC3CC(CC(C3)C1)C2,[N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],-2.5953124871050735
CC12CC3CC(C)(C1)CC(N)(C3)C2,[C][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][C][N][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][N],-1.7365130034855074
Nc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(-c2cccc(Cl)c2)n1,[N][C][=N][C][Branch2][Ring1][P][N][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][C][N][C][Ring1][=C][=C][Ring2][Ring1][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][S],0.27836270808347435
Nc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(-c2ccc(C(F)(F)F)cc2)n1,[N][C][=N][C][Branch2][Ring1][P][N][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][C][N][C][Ring1][=C][=C][Ring2][Ring1][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring2][Ring1],-0.5143752767961249
OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1,[O][C][C][C@][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][N][C][Ring1][=C],-1.282340199648237
OCC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCNC1,[O][C][C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][N][C][Ring1][=C],-1.2740825123057409
Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1,[C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][=C][Ring1][P],-0.7125597730160248
N#Cc1cccc(-c2cccc(-c3nn[nH]n3)c2)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][=C][Ring1][P],-1.2080210135657745
O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl,[O][=C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][Cl],-0.7208174603585207
O=C(NCCc1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl,[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][Cl],-1.1749902641957912
Cc1ccc(-c2cccc([S@]3(=O)=NC(=O)[C@H](C)N3)c2)cc1,[C][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][S@][=Branch1][C][=O][=N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Ring1][Branch2][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring2],-0.46482915274114994
C[C@@H]1N[S@](=O)(c2cccc(-c3cccc(C#N)c3)c2)=NC1=O,[C][C@@H1][N][S@][=Branch1][C][=O][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][=C][=N][C][Ring2][Ring1][Ring2][=O],-1.4557516338406493
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],-2.479704864310132
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],-2.4466741149401487
Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C,[C][C][=N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][C][=N][C][=N][C][Branch2][Ring1][=Branch1][O][C][C][C][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Ring1][C],0.526093328358349
COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1,[C][O][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring1][#Branch2][C][N][=C][N][=C][Ring2][Ring1][C][O][C][C][C][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Ring1][N],0.195785834658516
C[C@@H](NC(=O)C1CCCCN1C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][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],0.9720084448531237
C[C@@H](NC(=O)[C@H]1CCCCN1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][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],-0.010656348903879644
Cc1nc2ccc(Cl)cn2c1-c1ccnc(N)n1,[C][C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],0.2701050207409787
Cc1ccn2c(-c3ccnc(N)n3)c(C)nc2c1,[C][C][C][=C][N][C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][=C][Branch1][C][C][N][=C][Ring1][=N][C][=Ring1][P],0.18752814731602038
CSc1ncccc1C(=O)Nc1nccs1,[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],-0.6052098375635792
O=C(Nc1nccs1)c1cccnc1,[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],0.0719205245210787
COC(=O)c1nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2[nH]c1=O,[C][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][N][=C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][=C][Ring2][Ring1][Branch1][NH1][C][Ring2][Ring1][=Branch2][=O],0.2701050207409787
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],0.773823948633224
COc1ccc(-c2c(F)ccc3c(N)c(C(=O)NC4CC4)nnc23)c(OC)n1,[C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][Branch1][C][F][C][=C][C][=C][Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][=C][Ring2][Ring1][C][Ring1][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][#Branch2],0.9967815068806114
COc1ncc(C)cc1-c1cccc2c(N)c(C(=O)NC3CC3)nnc12,[C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][P][Ring1][=N],1.0215545689080987
O=c1c2ccc(O)cc2ncn1-c1ccc(O)cc1,[O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-0.46482915274114994
CCOc1ccc(-n2c(CC)nc3ccccc3c2=O)cc1,[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][Branch1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1],0.9142046334556531
Cn1sc(NC(=O)c2cccc(Cl)c2)nc1=O,[C][N][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][Ring1][#C][=O],-1.0676403287433454
Cn1sc(NC(=O)c2ccccc2)nc1=O,[C][N][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=C][=O],-0.852940457838454
COc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][=C][Ring1][P],0.4517741422758867
O=c1cc(-c2ccc(O)cc2)[nH]c2ccccc12,[O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],0.14623971060354102
COc1cc(OC2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][P][O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][S][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],1.5170158094578483
COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],-0.2996754058912335
COc1cc(OC)c(S(=O)(=O)N(c2ccc(C)cc2)c2ccc(C)cc2)cc1NC(=O)CCC(=O)O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],-1.7365130034855074
COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1NC(=O)CCC(=O)O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],-2.4466741149401487
Nc1nc(Nc2cccc(Br)c2)c2nc[nH]c2n1,[N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P],0.7242778245782491
Nc1nc(Nc2ccc(F)c(Cl)c2)c2nc[nH]c2n1,[N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][C],0.48480489164587004
CC(C)CC(c1ccncc1)n1[nH]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O,[C][C][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O],-0.4317984033711668
CCCCC(c1ccncc1)n1[nH]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O,[C][C][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][Ring1][P][=O],-0.6299828995910667
CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,[C][N][C][=Branch1][#Branch1][=C][N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][Ring1][=Branch2],-2.5705394250775857
O=[N+]([O-])c1ccc(C=NO)o1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring2][C][=N][O][O][Ring1][Branch2],-0.7043020856735289
CCN(CCN(C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1,[C][C][N][Branch1][Branch2][C][C][N][Branch1][C][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][N][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1],-0.13452165904131697
COCCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1,[C][O][C][C][N][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][N][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1],0.08017821186357435
O=CN1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1,[O][=C][N][C][C][=C][Branch2][Ring2][Ring2][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring2][F][C][C][Ring2][Ring1][O],-0.1262639716988213
O=C([C@@H](O)CO)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1,[O][=C][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][N][C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][F][C][C][Ring2][Ring1][#Branch2],-0.8859712072084371
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,[C][C][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],-2.1576550579527947
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],-2.075078184527836
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,[C][O][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][Ring1],-1.6209053806905658
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,[C][O][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][P][O][C],-2.3888703035426775
COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1,[C][O][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],-2.231974244035257
COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1,[C][O][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],-1.7778014401979867
COc1cccc(-c2c[nH]c(-c3ccccc3)n2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P],1.3518620626079316
c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1,[C][=C][C][=C][Branch2][Ring1][C][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P],1.3518620626079316
O=C(O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c2)nc1,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch2][N][=C][Ring2][Ring1][P],0.6912470752082657
O=C(O)c1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][#C],0.44351645493339104
CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,[C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C],-2.231974244035257
CN(C)CCOC(C)(c1ccccc1)c1ccccn1,[C][N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1],-1.951212874390399
COc1cnc(-c2ccccn2)nc1N(C)C,[C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][N][Branch1][C][C][C],-0.2170985324662753
COc1cnc(-c2ccccn2)nc1NC(C)C,[C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][N][C][Branch1][C][C][C],-0.1262639716988213
O=C(Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccc(Cl)cc1,[O][=C][Branch2][Ring2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.20058315778128363
O=C(Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccccc1,[O][=C][Branch2][Ring2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.943775018605908
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],0.625185576468299
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],0.03888977515109536
O=C1CCCCCN1,[O][=C][C][C][C][C][C][N][Ring1][#Branch1],-1.852120626280449
CC(C)(C)C(=O)N[C@H]1CCCCNC1=O,[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O],-1.3071132616757244
COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCCCC2)cc1NC(=O)CCC(=O)O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O],-2.380612616200182
COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(CO)CC2)cc1NC(C)=O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][O][N][C][Branch1][C][C][=O],-0.9355173312634122
Cc1cccc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC#N)c1,[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][#N][=C][Ring2][Ring1][O],0.773823948633224
CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1,[C][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][#N][N][Branch1][C][C][N][=Ring2][Ring1][Branch2],0.3609395815084327
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],1.2610275018404777
Clc1ccccc1CN1CCc2sccc2C1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],1.0711006929630738
Cn1c(N)nc(CCc2ccc3ccccc3c2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch1][P][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][Ring2][Ring1][Ring1][=O],0.44351645493339104
O=C(NCC1CCCCC1)c1c(Cl)ccc2ncccc12,[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1],0.4022280182209117
CC(=O)N(c1ccccc1)C1CC(C)N(S(=O)(=O)c2ccccc2)c2ccccc21,[C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],1.252769814497982
O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccn1,[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],-0.31619078057622513
COc1cc(F)ccc1-c1cncc(CNC2CCCCC2)c1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C],0.3609395815084327
CCOC(=O)c1ccc(OCC2CN(c3ccc(C)nn3)C2)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring1],0.773823948633224
COC(=O)COc1ccc(C(=O)Nc2ccc(F)cc2)cn1,[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][S],0.2205588966860037
Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1,[C][C][=C][C][Branch2][Ring2][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][C][C][N][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][S],0.20404352200101203
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOCCCNCCc3cccc(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][O][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],-1.1006710781133286
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,[C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring1][P],-2.2072011820077697
CCNC(=O)Nc1nc2cc(-c3cccnc3)ccc2[nH]1,[C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][NH1][Ring1][#C],0.14623971060354102
O=C(N[C@@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)C(=O)O)c1c(Cl)cccc1Cl,[O][=C][Branch2][Ring2][#Branch2][N][C@@H1][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-1.7199976288005157
Cc1ccnc2nc(C(=O)Nc3nccs3)nn12,[C][C][=C][C][=N][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][N][Ring1][P][Ring1][=N],-1.5300708199231117
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)nn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],0.6334432638107951
C1CCc2c(c3c(N4CCCC4)nc(N4CCCC4)nc3n2CCN2CCOCC2)C1,[C][C][C][C][=C][Branch2][Ring2][=Branch2][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][S][N][Ring2][Ring1][Ring1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][#C],1.1867083157580154
COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][C][O][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2][C][=Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C],0.1627550852885327
COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1,[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][N][=C][N][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1],-0.09323322232883799
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],-0.5308906514811166
CNC(=O)c1cccc(S(=O)(=O)Nc2ncc(C)nc2OC)c1-c1ccc(CC(C)C)cc1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],-0.39876765400118347
O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccccc1-c1ccccc1,[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][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6464982742760583
COc1ccc(-c2ccccc2)cc1N1CC(=O)NS1(=O)=O,[C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][=Branch1][C][=O][N][S][Ring1][=Branch1][=Branch1][C][=O][=O],-2.620085549132561
Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2Cl)cn1,[C][C][=C][C][=C][Branch2][Ring2][=C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][C][=N][C][NH1][N][=C][Branch1][#C][O][C][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=Ring1][#C][C][=C][Ring2][Ring1][#Branch2][Cl][C][=N][Ring2][Ring2][C],1.0215545689080987
Cc1cnc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)s1,[C][C][=C][N][=C][Branch2][Ring1][N][N][C][=C][N][=C][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring1][S][S][Ring2][Ring1][=Branch1],-0.20884084512377948
O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1,[O][=C][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.773823948633224
Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1,[N][C][=C][C][=C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2][C][=N][Ring2][Ring2][C],1.054585318278082
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],0.195785834658516
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],-0.15929472106880446
O=S(=O)(Nc1cccc2[nH]ncc12)c1cccs1,[O][=S][=Branch1][C][=O][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],-0.3822522793161918
CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)c2ccccc21,[C][C][=Branch1][C][=O][N][C@@H1][C][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],0.6582163258382824
C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1Cl)C(F)(F)F,[C][C@@][Branch1][C][O][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Cl][C][Branch1][C][F][Branch1][C][F][F],-0.018914036246375294
CCOc1ccccc1N1CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],1.005039194223107
N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,[N][#C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O],-2.182428119980282
CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2cccnc2)cc1)C(F)(F)F,[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F],-0.0684601603013503
c1ccc(-c2[nH]nc3ccccc23)cc1,[C][=C][C][=C][Branch1][=C][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][#C],1.343604375265436
O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCC1CC1,[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][O][C][C][C][C][Ring1][Ring1],0.9389776954831404
O=C1NC(=O)C(Cc2ccc3ccccc3c2)S1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring1][P],0.20404352200101203
COc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][=C][Branch1][C][N][S][N+1][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],0.022374400466103693
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],0.7903393233182157
NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc3ccccc13)N2,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][C][Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring2][Ring1][Ring2],-0.2170985324662753
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O],-0.3492215299462085
C[C@@H](NC(=O)[C@H]1CCCNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][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],-0.39050996665868765
Nc1n[nH]c2ncc3c(c12)CCCCCC3,[N][C][=N][NH1][C][=N][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch2],0.3113934574534577
CS(=O)(=O)c1ccc(CC(=O)N(C2CC2)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][C],0.6004125144408117
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccsc2[nH]1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][=C][S][C][=Ring1][Branch1][NH1][Ring1][Branch2],0.773823948633224
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,[C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N+1][Branch1][C][O-1][C][Ring2][Ring1][Ring1],0.20404352200101203
O=C(CSc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N],-0.46482915274114994
O=C(NC1CC1)c1cc(-c2cccs2)on1,[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2],0.3113934574534577
CCCCC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1,[C][C][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=C][C][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][#C][C][C][Ring2][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1],0.6004125144408117
O=c1[nH][nH]c(=O)c2c1[nH]c1cc(Cl)cc(Cl)c12,[O][=C][NH1][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][O],-0.943775018605908
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1,[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][C][Ring1][=N],-1.1254441401408162
COc1cc(F)ccc1-c1cccc(CNC2CCCC2)c1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=N],0.10495127389106203
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],-0.184067783096292
CNc1c(Br)cnc2[nH]c(-c3ccnc(N)c3)nc12,[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][=N][C][Ring1][P][=Ring1][N],0.5508663903858367
CCOc1ccc(-c2cnc3n2CCCCC3)cc1,[C][C][O][C][=C][C][=C][Branch1][#C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S],0.6995047625507613
Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCCC2CCCCN2)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][S][C][=C][Branch1][C][O][N][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=N][Ring1][=Branch1][=C][C][Ring1][S][=C][Ring2][Ring1][Branch1][O][C][C][C][C][C][C][C][N][Ring1][=Branch1][=C][Ring2][Ring2][Branch1],-0.3822522793161918
Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O][C][C][N][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],-0.5391483388236125
O=C(c1ccc(F)cc1)C1CCN(C(=O)N2CCOCC2)CC1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C],-0.4565714653986541
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],1.0793583803055697
Cc1nc2nc(NC(=O)c3ccc(F)cc3)nn2c(O)c1Cc1ccccc1,[C][C][=N][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.03063208780859971
N=C(N)Nc1nc2ccccc2o1,[N][=C][Branch1][C][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],-0.20884084512377948
COc1cc(F)ccc1-c1cc(CNC2CCCC2)ccn1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][=N],-0.373994591973696
CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N,[C][C][=N][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][C][N],-0.3822522793161918
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],-1.4557516338406493
CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1,[C][N][C][=C][C][=C][C][Branch2][Ring2][O][C][C][C][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C],-1.3153709490182204
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],-1.034609579373362
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,[C][C][Branch1][C][C][C][O][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],1.2362544398129904
CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)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][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][P],0.864658509400678
Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2,[N][C][S][C][=C][Branch2][Ring1][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][P],1.1206468170180488
CN1CCOc2cc(OC(=O)c3ccccc3)cnc21,[C][N][C][C][O][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][#C][Ring2][Ring1][Ring1],0.9389776954831404
COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCCO4)ncnc2c1,[C][O][C][=C][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][=N],0.08017821186357435
COc1ccc(OC)c(CNc2n[nH]c3ccnc(Oc4ccccc4)c23)c1,[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][C][N][C][=N][NH1][C][=C][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][#Branch2],1.723457993020244
Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccco4)CC3)c3ccccc23)cc1,[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][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][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],1.33534668792294
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],0.195785834658516
O=C(Nc1ccc(Oc2cccnc2)nc1)c1nnc(Nc2ccccc2F)o1,[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N],0.773823948633224
CC(C)c1ccc(Sc2cnc(O)c(C(=O)NCc3ccccc3)c2)cc1,[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][S][C][=C][N][=C][Branch1][C][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],1.2692851891829737
Cn1cnc2c(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)ccc21,[C][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][N][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],0.27836270808347435
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],1.3518620626079316
CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Ring1][S][C][Ring2][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.20884084512377948
Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2,[Cl][C][=C][C][=C][C][=Branch2][Ring2][=N][=C][Ring1][=Branch1][N][C][=N][C][=N][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][O][C][O][Ring2][Ring1][P],0.11320896123355768
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][P][C@@H1][Branch1][C][O][C][N][C][C][O][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][Ring2][C],-0.2501292818362585
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],0.8894315714281658
CCCc1c(C(=O)Nc2ccc(F)cc2C)cnn1-c1ccccc1,[C][C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4261812486903944
O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1,[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][S][Ring2][Ring1][Ring2],0.5591240777283324
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],0.1710127726310287
NC1(C(=O)NC(CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring2][Ring1],0.44351645493339104
CC(C)NC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2c1,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],0.5095779536733573
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],-0.9685480806333955
CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1,[C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C@][Branch2][Ring1][O][C][C][N+1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][N][C][C][Ring1][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][=C][=C][Ring2][Ring2][#Branch1],-0.7703635844134956
CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,[C][C][C][N][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][#N][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O],-0.6877867109885373
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],-0.423540716028671
CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1,[C][N][C][C][N][Branch2][Ring2][=C][C][C][O][C][=N][NH1][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][C],0.23707427137099538
Cc1cn([C@H]2CCCN([C@H](CC3CCCCC3)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][C][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],-0.27490234386374596
Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3Cc3ccccc3N3CCOCC3)nc12,[N][C][=N][C][=N][C][S][C][Branch2][Ring2][Ring1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][P][=Ring2][Ring1][=N],1.1701929410730236
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],0.08843589920607037
Nc1ccc2c(c1)C(=O)c1ccccc1-2,[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.6086702017833073
C1=C(c2cc3ccccc3o2)C2CCN1CC2,[C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][C][N][Ring1][#C][C][C][Ring1][=Branch1],0.3526818941659367
Cc1cc2n[nH]c(=O)n2c2cc(-c3cccnc3)ccc12,[C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][N],0.46003182961838274
CCCOc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1,[C][C][C][O][C][=C][C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],0.24533195871349103
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,[C][N][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1],0.7407931992632407
Cc1oc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2,[C][C][O][C][Branch1][#Branch2][C][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],-0.9355173312634122
NC(=O)Nc1sc(-c2ccc(CN3CCCCC3)cc2)cc1C(N)=O,[N][C][=Branch1][C][=O][N][C][S][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=Ring2][Ring1][C][C][Branch1][C][N][=O],-0.34096384260371265
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],-2.1906858073227777
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O],-2.554024050392594
O=C1NC(c2ccc(Br)cc2)Nc2ccccc21,[O][=C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],0.4270010802483994
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4CN4CCCC4)n3)cc2)CC1,[C][N][C][C][N][Branch2][Branch1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Branch1],0.9224623207981487
NC1(c2ccc(-c3nc4ccccc4c(=O)n3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][C][C][Ring2][Ring1][O],-0.5474060261661083
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch2][O][C][C][O],-0.9355173312634122
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],0.8398854473731907
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1,[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1],-2.0090166857878695
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],1.2692851891829737
O=C(Oc1ccc2c(c1)OCCC2=O)c1ccccc1,[O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.1867083157580154
CC(C)(C)c1ccc(C2=NC(=O)C(CC(=O)O)S2)cc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][Ring1][#Branch2][C][=C][Ring1][S],-1.8686360009654406
O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(C(F)(F)F)c1,[O][=C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],-0.6877867109885373
COc1cc(Nc2ncc(C)s2)nc(N[C@@H](C)c2ncc(F)cn2)n1,[C][O][C][=C][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1],0.68298938786577
C[C@H]1O[C@@H](n2cnc3c(N)nc(Oc4ccccc4)nc32)[C@H](O)[C@@H]1O,[C][C@H1][O][C@@H1][Branch2][Ring1][N][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O],-0.9190019565784204
CCC(c1nc2ccn(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][=N][C][=N][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.2996754058912335
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)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][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],1.43443893603289
O=c1c2ccccc2nc2ccccn12,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][=C][Ring1][=Branch1],-0.05194478561635863
Nc1ncc(-c2cnn(C3CCOCC3)c2)cc1-c1nc2ccccc2o1,[N][C][=N][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring1][P][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],1.5170158094578483
CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3cccc4ccccc34)nc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=N],1.5995926828828064
C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1,[C][C@H1][Branch1][S][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N],0.8894315714281658
Clc1ccccc1CNC[C@H]1CC[C@H](CNCc2ccccc2Cl)CC1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@H1][C][C][C@H1][Branch1][=N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S],0.4765472043033744
c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1,[C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1],0.336166519480945
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],0.5343510157008451
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],-1.3896901351006827
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,[C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.022374400466103693
CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,[C][C][Branch1][C][C][N][C][C][C][Branch2][Ring1][N][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],0.11320896123355768
c1ccc(CC2NCCc3ccccc32)cc1,[C][=C][C][=C][Branch1][S][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][P],-0.22535621980877116
COC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1,[C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][O][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][#C],-0.23361390715126698
CC(=O)N1CCN(CCOc2cc(OC(C)C)c3c(Nc4c(F)ccc5c4OCO5)ncnc3c2)CC1,[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#C][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][=Branch2][C][C][Ring2][Ring2][C],0.7407931992632407
CNc1ncnc2c(CNc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)cccc12,[C][N][C][=N][C][=N][C][=C][Branch2][Ring2][Branch1][C][N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][C][C][=C][C][=C][Ring2][Ring1][S][Ring2][Ring1][N],1.5170158094578483
O=C(Nc1ccncc1)c1cccc2ccccc12,[O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.773823948633224
CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1,[C][C][Branch1][C][C][Branch2][Ring2][#Branch2][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][=N][=C][Ring2][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N],-0.20884084512377948
NC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1,[N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],-1.4557516338406493
OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,[O][C][C][N][C][=C][Branch2][Ring1][S][C][=C][N][=C][N][=N][N][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][S][=N][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=Branch2],-0.3822522793161918
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.104131442333057
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],0.8151123853457031
O=C(O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1,[O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1],0.25358964605598705
O=C(O)COc1ccc(Cl)cc1CN1CCC(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][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],-1.3896901351006827
COc1ccc(COc2nc(Br)cnc2NS(=O)(=O)c2ccc(C)cc2)cc1OCCN(C)C,[C][O][C][=C][C][=C][Branch2][Ring1][P][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][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][N][Branch1][C][C][C],-0.39876765400118347
N#Cc1nc(N2CCCCC2)c(N)c(N2CCOCC2)n1,[N][#C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],0.4517741422758867
NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=N][C][Branch1][C][O][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][#C],-1.4887823832106326
COc1cc(F)ccc1-c1cccc(CNC2CCCC2)n1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=N],-0.08497553498634197
O=C(c1ccc(F)cc1)C1CCN(C(=S)Nc2ccc(F)cc2)CC1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S],1.0215545689080987
COc1cc(-c2nnc(S)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][=N][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],0.08843589920607037
COc1cc(F)ccc1-c1cncc(CNC(=O)c2cnccn2)c1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][S],0.27836270808347435
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,[O][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],-0.31619078057622513
N#Cc1nc(NC2CCCCC2)c(N)c(N2CCOCC2)n1,[N][#C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],0.5343510157008451
O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)cc(O)c12,[O][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],1.104131442333057
O=c1cc(N2CCOCC2)nc2ccccn12,[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][S][Ring1][=Branch1],-0.9602903932908996
Nc1ccc2cccc(Nc3ncccn3)c2n1,[N][C][=C][C][=C][C][=C][C][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=N][Ring1][P],0.44351645493339104
C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1,[C][C@@H1][C][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring2][=Branch1],0.9389776954831404
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch2],-0.0023986615613836274
NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21,[N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][S],1.0215545689080987
CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)O)c4)n3)c2c1,[C][C][Branch1][C][C][N][C][=C][C][=C][C][=N][N][Branch2][Ring1][#Branch2][C][=C][N][=C][C][Branch1][S][N][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=N][Ring1][#C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],-0.7621058970709998
Nc1nc(-c2ccccc2)nc2c1nc(O)n2Cc1ccccc1,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6491388069377817
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],-1.084155703428337
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],0.43525876759089505
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CC3CC3)C2)CC1,[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][Branch2][Ring1][C][C][C@@H1][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][C][Ring1][P],0.3113934574534577
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],-0.7455905223860081
O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1,[O][=C][Branch1][C][O][C][C@H1][C][C][C@H1][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.2618473333984827
NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(Br)sc12,[N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][=C][Branch1][C][Br][S][C][Ring1][P][=Ring1][=Branch1],-0.894228894550933
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][C][=C][C][=C][Branch1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][O][C][=C][Ring1][N],-0.8777135198659413
CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccn1,[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1],-0.7125597730160248
Nc1nc(N)c2nc(CO)cnc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][Ring1][C][O][C][=N][C][Ring1][Branch2][=N][Ring1][=N],-2.1576550579527947
CN(CCOc1ccccc1-c1cc(C(N)=O)c(NC(N)=O)s1)Cc1ccccc1,[C][N][Branch2][Ring2][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0711006929630738
Cc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][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],0.22881658402849936
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],-0.27490234386374596
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C],-0.5556637135086041
Cc1cc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)oc1C,[C][C][C][=C][Branch2][Ring1][S][C][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O][O][C][=Ring2][Ring1][Branch2][C],-0.9602903932908996
COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,[C][O][C][=C][C][=C][C][=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][=N][Ring2][Ring1][#C],-0.8281673958109664
O=C(O)CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1,[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][S],-2.8347854200374525
CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)CC1,[C][C][O][/N][=C][Branch1][N][\C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][=C][C][Branch1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch1],1.5170158094578483
CC(C)OC(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][F][C][C][Ring2][Ring1][O],1.0215545689080987
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],-1.1749902641957912
Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cncn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][#C][C][N][C][=N][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch1][=N][N][Ring2][Ring1][Branch2][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],1.0463276309355865
COc1ccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)nc1,[C][O][C][=C][C][=C][Branch2][Ring2][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2][N][=C][Ring2][Ring2][C],0.773823948633224
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],0.2205588966860037
COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Ring1],0.6912470752082657
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCO2)CC1,[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N],-1.042867266715858
CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(OC)cc1,[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],0.03063208780859971
CCCSc1nc(Oc2ccc(CC(=O)O)cc2)ccc1C(=O)NC1CCCCC1,[C][C][C][S][C][=N][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][C][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-0.3079330932337293
COc1ccc(-c2nc3c(NCC4CCNCC4)c(Br)cnc3[nH]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][O][N][C][C][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][Br][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-0.6630136489610498
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1,[C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring1][#Branch2][C][=N][Ring2][Ring1][C],0.6912470752082657
COc1cnc(-c2ccccn2)nc1N1CCOCC1,[C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1],-0.5308906514811166
CCCN1CCC(Oc2nccc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)n2)CC1,[C][C][C][N][C][C][C][Branch2][Branch1][Ring1][O][C][=N][C][=C][C][Branch2][Ring2][=Branch1][N][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][=C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N][C][C][Ring2][Ring2][Ring2],0.3609395815084327
CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2,[C][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#Branch2][C][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][Ring1][=C],1.1867083157580154
NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cn1,[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1],-0.5391483388236125
CCn1c2nc(=O)n(C)c(=O)c-2cc2ccccc21,[C][C][N][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],-0.8777135198659413
CNC1=Nc2ncccc2C(c2ccccc2)=NC1c1cccs1,[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][P][C][=C][C][=C][S][Ring1][Branch1],0.4270010802483994
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],1.104131442333057
CSc1ncccc1C(=O)NCC1CCCCC1,[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1],0.6334432638107951
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,[C][C][Branch1][C][C][C][=N][C][Branch2][=Branch1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][S][Ring2][Ring2][#C],1.764746429732723
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring1][#C],-1.8686360009654406
Clc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2,[Cl][C][=C][C][=C][C][=Branch2][Ring2][N][=C][Ring1][=Branch1][N][C][=N][C][=N][C][=C][C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][O][C][O][Ring2][Ring1][S],0.3609395815084327
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccn4)cc3)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][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][=N][S][Ring2][Ring1][S],-1.992501311102878
O=C(CSc1ccccc1)N1CCN(c2ccccc2)CC1,[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],0.8564008220581824
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],0.4270010802483994
COc1ccc2nnc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1,[C][O][C][=C][C][=C][N][=N][C][=Branch1][C][=O][N][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][=C][Ring2][Ring1][S],-2.322808804802711
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],-1.6209053806905658
CCN(CC)C(=O)c1ccc(C(c2cccc3cccnc23)N2CCNCC2)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],-1.2080210135657745
C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1,[C][C@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],0.8068546980032074
O=C1N=C(O)NC1(c1ccccc1)c1ccccc1,[O][=C][N][=C][Branch1][C][O][N][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.20404352200101203
Cn1cc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)cn1,[C][N][C][=C][Branch2][Ring2][P][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][#N][=C][Ring2][Ring1][O][C][=N][Ring2][Ring1][S],0.3609395815084327
N#Cc1cccc(-c2nc(-c3ccccn3)no2)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P],0.03063208780859971
O=c1[nH]c(S)nc2[nH]cnc12,[O][=C][NH1][C][Branch1][C][S][=N][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1],-3.0081968542298645
O=C(c1csc2c1CCCC2)N1CCCCC1,[O][=C][Branch1][=C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],0.8564008220581824
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],0.38571264353592
Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1,[C][C][=C][C][=C][Branch1][S][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][Branch1][C][N][=C][Ring2][Ring1][C],0.3609395815084327
O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1,[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][Ring1][#C][C][C][C][Ring1][Ring1],0.4270010802483994
N#Cc1c(-c2ccc(-c3ccccc3CN3CCOCC3)cc2)nc2ccncc2c1O,[N][#C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=N][O],-0.13452165904131697
c1cnc2cccnc2c1,[C][=C][N][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2],-1.0511249540583536
COc1ccc2c(Oc3ccc(CC(=O)Nc4n[nH]c(C)c4C)c(OC)c3)ccnc2c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][=C][C][=N][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],1.33534668792294
COc1cc(F)ccc1-c1cncc(C2CCCN2)c1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][Branch2][C][C][C][C][N][Ring1][Branch1][=C][Ring1][O],-0.8777135198659413
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,[C][=C][Branch1][C][C][C@H1][C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][Ring2][Ring1][C][=O][O][Ring2][Ring1][#Branch2],1.1619352537305276
Cc1cc(N)c2cc(NC(=O)CC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,[C][C][=C][C][Branch1][C][N][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][=C],-0.6712713363035456
Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1,[C][C][C][=C][Branch1][=C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring1][=N][C][=Ring2][Ring1][#Branch2],1.1867083157580154
O=C1CCC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1,[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring1][#C],1.4179235613478984
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],1.2114813777855027
CN(C)CCC=C1c2ccccc2COc2ccccc21,[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],-0.010656348903879644
O=C(Nc1ccc(N2CCOCC2)cn1)c1nnc(Nc2ccccc2F)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N],0.195785834658516
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(N2CCNCC2)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][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][Cl],-0.32444846791872095
O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCC1,[O][=C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][N][C][C][C][Ring1][Ring2],0.29487808276846605
O=S(=O)(Nc1cccnc1)c1ccc2c(c1)OCCO2,[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],-0.6795290236460415
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],1.9299001765826398
NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring2][C],0.195785834658516
COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1,[C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C@][Branch1][C][O][C][C][C@H1][Branch2][Ring2][=Branch2][N][C][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][=N][C][=N][Ring2][Ring2][Ring1],-0.3657369046312001
CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F,[C][C][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][=C][C][=C][Branch1][=C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],-0.1923254704387878
COc1ccc(OC)c(-c2c(F)ccc3c(N)c(C(=O)NC4CC4)nnc23)c1,[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][C][C][=C][Branch1][C][F][C][=C][C][=C][Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][=C][Ring2][Ring1][C][Ring1][=N][=C][Ring2][Ring1][#Branch2],1.0793583803055697
O=C1CCOc2nc(OCc3ccccc3)ccc21,[O][=C][C][C][O][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C],0.773823948633224
CC(=O)NC[C@H]1CN(c2ccc(N3Cc4ccncc4C3)c(F)c2)C(=O)O1,[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][=C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][Ring1][S][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1],0.7077624498932573
Cn1c(N)nc(CCc2cccc(-c3cccnc3)c2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O],0.27836270808347435
Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2,[C][N][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring1][#Branch2],0.5673817650708284
COc1ccc(-c2nc3n(c2Br)CCC3)cc1,[C][O][C][=C][C][=C][Branch1][S][C][N][=C][N][Branch1][Branch1][C][=Ring1][Branch1][Br][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C],0.9389776954831404
Cc1nc(C)c(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)s1,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][#N][S][Ring2][Ring1][Branch2],-0.13452165904131697
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][P][=O],-0.2831600312062418
CCC(c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][=N][C][=N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.4565714653986541
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],1.624365744910294
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F,[O][=C][Branch2][Ring1][=C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],-0.2996754058912335
C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12,[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][C][Ring2][Ring1][#Branch1][=Ring1][S],0.44351645493339104
CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1,[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][NH1][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2],0.9472353828256364
Nc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12,[N][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][O],0.8398854473731907
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)CC1,[N][#C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring1][P][C][C][Ring2][Ring1][#C],1.104131442333057
c1cncc(-c2ccc(-c3nnc(C4CN5CCC4CC5)o3)o2)c1,[C][=C][N][=C][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][O][Ring1][=N][O][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],-0.7951366464409831
Cc1cc(CN2Cc3cccnc3CC2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O,[C][C][=C][C][Branch2][Ring1][P][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][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],-0.8364250831534623
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCOCC3)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][S][N][C][=C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2],0.9389776954831404
Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1,[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][S][Ring1][#C],-1.3153709490182204
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(Cc2ccccc2)C1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1],-0.1262639716988213
CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1,[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=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][=C][Ring1][#Branch2][C][C][Ring1][S],0.963750757510628
CCC(c1nc2ccsc2c(=O)n1Cc1cscn1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][=Branch2][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][S][C][=N][Ring1][Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-1.7695437528554907
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],1.7069426183352527
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C1CC1,[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][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1],0.8151123853457031
C[C@@H](NC1=CC(=O)CNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][C][N][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],0.2701050207409787
O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(Cl)ccc1Cl,[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][Cl][=C][S][Ring1][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],-0.04368709827386298
Cn1c(N)nc(CCc2ccc3cc[nH]c3c2)cc1=O,[C][N][C][Branch1][C][N][=N][C][Branch1][S][C][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][Ring2][Ring1][C][=O],-0.05194478561635863
Cc1cnc(Nc2cc(N3CCN(C)CC3)nc(N[C@@H](C)c3ccc(F)cn3)n2)s1,[C][C][=C][N][=C][Branch2][Ring2][#Branch2][N][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][S][Ring2][Ring1][=N],0.6086702017833073
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],-0.035429410931366964
Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](c3nnn[nH]3)CC2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@][Ring1][=Branch1][C][C][C@@H1][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][C][Ring1][O][N][=C][Ring2][Ring1][#Branch2][C][Branch1][C][N][=O],-0.6299828995910667
Cc1cccc(Br)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O,[C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][C][=Branch1][C][=O][O],-1.8934090629929279
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sccc2[nH]1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2],0.773823948633224
COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],0.6912470752082657
Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2,[C][N][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2],0.864658509400678
COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccc(O)cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1,[C][O][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S+1][Branch1][C][C][O-1][C][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],1.104131442333057
Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21,[C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][#C],0.27836270808347435
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],0.765566261290728
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],0.8564008220581824
CCOc1ccc(-c2cnc3n2CCC3)cc1,[C][C][O][C][=C][C][=C][Branch1][=N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][Ring1][=C],0.4022280182209117
CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,[C][O][C@@H1][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][=N][NH1][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.13452165904131697
Cc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)on1,[C][C][C][=C][Branch2][Ring1][#C][C][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][Ring1][S][O][N][=Ring2][Ring1][#Branch1],1.0463276309355865
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,[C][C][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O],1.1867083157580154
COc1ccc(C(=O)NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1Cl,[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][Cl],1.302315938552957
Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O,[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][N][C][=C][C][Branch1][O][O][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][Ring1][=C][=O],0.5095779536733573
O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1,[O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1],-0.05194478561635863
N=C(N)c1cc2c(OCc3ccccc3)cccc2s1,[N][=C][Branch1][C][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][S][Ring1][P],-0.8281673958109664
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21,[C][C][C][C][N][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1],0.18752814731602038
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,[C][C][C@@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][C][N][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][#C][C][C][C][C][C][Ring1][Branch1],0.8068546980032074
CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCCC(O)(c3ccc(Cl)c(Cl)c3)C2)cc1,[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],1.4592119980603777
N#Cc1ccc2c(c1)NC(=O)C2c1ncnc2cc(OCCCN3CCOCC3)ccc12,[N][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=N][C][=N][C][=C][C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S],0.68298938786577
O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CCC2)cc1,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][N][=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][Ring2][Ring1][C][C][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][N],-0.6877867109885373
NC1(c2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][Ring1][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][C][Ring2][Ring1][#Branch2],1.1867083157580154
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=Ring1][=Branch2],0.9142046334556531
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@@H1][Ring2][=Branch1][Branch2][C],-2.56228173773509
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(C(=O)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][Ring2][Ring1][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][O],0.03063208780859971
CN(C)C(=O)N1CCC(C(=O)NCc2cccs2)CC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#C],-0.8777135198659413
CC(C)CNc1nc(C#N)nc(N2CC(O)C2)c1N,[C][C][Branch1][C][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][#Branch2][N][C][C][Branch1][C][O][C][Ring1][Branch1][=C][Ring1][=N][N],-0.13452165904131697
c1ccc2c(c1)nnn2-c1ccncc1,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],-0.39050996665868765
CCOC(=O)c1cc(O)c(-c2ccccc2)nn1,[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=N],-1.2162787009082703
O=C(O)C(c1ccccc1)N1CCCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1,[O][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][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][Ring2][Ring1][=Branch1],0.3609395815084327
N=C(N)c1cc2c(/C=C/c3ccc4c(c3)OCO4)cccc2s1,[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Ring1][P][S][Ring2][Ring1][Ring2],0.03063208780859971
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],0.05540514983608703
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],-0.46482915274114994
O=S(=O)(NCCNc1ncccn1)c1cccc2cnccc12,[O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-1.282340199648237
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CC=CCC1,[N][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][C][Ring1][=Branch1],-1.042867266715858
O=S(=O)(CCOCc1cccc2ccccc12)NCCCNCCc1ccc(O)c2nc(O)sc12,[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][C][C][O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][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],-0.39050996665868765
Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC(F)(F)CC2)CC1,[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch1][N][Branch1][C][O][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][N][C][C][Ring2][Ring1][=Branch1],-0.05194478561635863
O=c1cc(-c2ccco2)[nH]c2ccccc12,[O][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],0.03888977515109536
C[C@@H](NC1=CC(=O)CCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][C][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],0.8316277600306947
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],0.34442420682344105
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCNCC1,[O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][C][N][C][C][Ring1][#Branch1],-1.703482254115524
Oc1ccc2[nH]c(CN3CCC(Cc4ccc(F)cc4)CC3)nc2c1,[O][C][=C][C][=C][NH1][C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],1.3518620626079316
O=C(O)COc1ccc(Cl)cc1C1CCCCC1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1],-1.0180942046883703
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(CCCc2ccccc2)C1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],-0.2170985324662753
CC(CC(=O)NCc1ccccc1)C1CCCO1,[C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1],-0.05194478561635863
O=C(NCC1CCOCC1)c1nc(OS(=O)(=O)CCC(F)(F)F)ccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12,[O][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],1.682169556307765
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring2][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][#C],1.194966003100511
Nc1nc2cc3c(cc2s1)CCN(Cc1cnc[nH]1)CC3,[N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][S],-1.8851513756504323
CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1,[C][N][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][#C][C@][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][P],-0.9602903932908996
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CN2C(=O)CCC2=O)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][Ring2][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.993321142660883
O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(OCc3ccccn3)c2)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][O][Ring2][Ring1][Ring2],0.773823948633224
COc1cc(N2CC3COCC(C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][S][N][C][C][C][O][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],0.6912470752082657
CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1ccccc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C,[C][C][Branch1][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C],-0.20884084512377948
C[C@@](O)(C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1Cl)C(F)(F)F,[C][C@@][Branch1][C][O][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][Cl][C][Branch1][C][F][Branch1][C][F][F],0.3774549561934244
Oc1nc(-c2ccccc2)nc2ccccc12,[O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],0.24533195871349103
c1ccc2[nH]c(-c3cscn3)nc2c1,[C][=C][C][=C][NH1][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C],0.15449739794603704
Cc1cc(Oc2ccnc(Nc3cccc(N4CCOCC4)c3)c2)c(-c2ccccn2)nc1C,[C][C][=C][C][Branch2][Ring1][P][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=C][Ring2][Ring1][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][S][C],0.9142046334556531
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21,[C][C][N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][O][N][=C][C][Branch1][O][O][C][C][C][C][C][N][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=N],-1.2905978869907326
Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cn(C)c2ccc(Cl)cc12,[C][C][O][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][N][Ring1][S][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],1.9133848018976485
Cc1ccc(C(=O)Nc2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][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],0.32790883213844935
OC(c1ccccc1)c1cccnc1,[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],-0.3657369046312001
NC(=O)c1nnn(-c2ccccc2)c1N,[N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N],-1.1749902641957912
Oc1cc(-c2ccccc2)nc2ncnn12,[O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][#C][Ring1][Branch1],-1.9594705617328947
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],0.6086702017833073
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,[C][O][C][=C][C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C],-1.2658248249632453
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],1.3518620626079316
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)O,[C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Ring1][N][C][=Branch1][C][=O][O],-0.4070253413436793
NC1(C(=O)NC(Cc2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][P],1.5995926828828064
CNC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C][N][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C],1.492242747430361
O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(Cl)cn1,[O][=C][Branch2][Ring2][C][N][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],1.3518620626079316
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC,[C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][P][O][C],1.153677566388032
O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12,[O][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],-0.13452165904131697
CCCSc1c(C(=O)NC2CCCCC2)cnn1C,[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],0.68298938786577
Cc1cc(=O)[nH]c2sc(C(=O)c3ccc(Br)cc3)c(N)c12,[C][C][=C][C][=Branch1][C][=O][NH1][C][S][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][#C],0.336166519480945
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,[C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][N][=C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1],0.3609395815084327
COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ncc2ccc(NC(=O)CC3CCCC3)cc21,[C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][C][N][N][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][Ring2][Ring1][C],-0.46482915274114994
COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1,[C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][/C][=C][\C][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],0.03063208780859971
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],0.21230120934350769
NC1(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][S],1.5995926828828064
CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)nc1,[C][C][C][Branch2][Ring1][#Branch2][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1],0.32790883213844935
CNC1=Nc2ncccc2C(c2ccns2)=NC1c1cccs1,[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=N][S][Ring1][Branch1][=N][C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1],-0.010656348903879644
Cc1cccc(NC(=O)NCC(c2cccnc2)N2CCOCC2)c1,[C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],-0.13452165904131697
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2][Cl],0.34442420682344105
NC1(c2ccc(-c3ncc4ccccc4c3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch2],1.1867083157580154
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],-0.31619078057622513
Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12,[N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring2][Ring1][Ring1][Ring1][#Branch2],1.5005004347728568
Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1ccc(F)cc1,[N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.13798202326104536
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],-1.7778014401979867
Cn1cnc2cc(OC(=O)c3ccccc3)cnc21,[C][N][C][=N][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][#C][Ring2][Ring1][C],0.195785834658516
Cc1ccc(Oc2ccc(OCC(=O)Nc3ccncc3)cc2)cc1,[C][C][=C][C][=C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],1.764746429732723
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC=CC3)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][=C],1.1289045043605443
CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,[C][N][C][C][C][Branch2][Ring2][P][C][O][C][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][C][=N][C][Ring1][P][=C][Ring2][Ring1][N][C][C][Ring2][Ring2][Ring2],0.3526818941659367
COc1ccc(-c2nc(N3CCOCC3)nc(O)c2C#N)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][C][O][=C][Ring1][=N][C][#N][C][=C][Ring2][Ring1][Branch1],-1.6209053806905658
CC(=O)Nc1cccc(OCc2cnc(Cl)s2)c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][O][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][Ring1][=C],0.17927045997352437
Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccncc2)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][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],0.8564008220581824
O=C(Nc1ccccc1)N1CCOCC1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],-0.9602903932908996
CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,[C][N][C][C][C][C][Branch2][Ring1][#C][N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][#Branch2],0.24533195871349103
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],-0.48134452742614164
CC(C)(C)c1ccc(-c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)cc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][NH1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][#C][Br][C][=C][Ring2][Ring1][=Branch1],1.764746429732723
NC(=O)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2],-0.20058315778128363
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],0.526093328358349
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,[C][O][C][=C][Branch1][=C][N][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][O][=Ring1][=N],-1.9346974997054074
COc1cc(F)ccc1-c1cncc(CNC(=O)C2CCC2)c1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][Ring1][=C],0.8564008220581824
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],1.3270890005804443
CN1CCCC1CCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][N][C][C][C][C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][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],-0.1262639716988213
O=c1cc(N2CCOCC2)oc2c(-c3cccc4c5c(sc34)CCCC5)cccc12,[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][C][=C][Branch1][#Branch1][S][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][Ring1],1.5995926828828064
Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.3079330932337293
NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-2.56228173773509
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][=C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][=C][Ring1][#C][O][C][C][=C][Ring2][Ring1][=Branch2],0.08843589920607037
O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl,[O][=C][Branch2][Ring2][O][N][C@@H1][Branch2][Ring1][P][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-1.51355544523812
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],0.6912470752082657
COc1ccc(/C=C2\SC(=S)NC2=O)cc1OC,[C][O][C][=C][C][=C][Branch1][=N][/C][=C][\S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][O][C],-0.6134675249060749
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][#Branch2][=Branch1][C][=O][=O],-0.6877867109885373
COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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],-1.662193817403045
CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O],1.624365744910294
Cc1ccc(C(=O)NC2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][C][=C][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],0.0719205245210787
CC(=O)N1CCOc2nc(OCc3ccccc3)ccc21,[C][C][=Branch1][C][=O][N][C][C][O][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C],0.195785834658516
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCCN(Cc2ccccc2)C1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],-0.035429410931366964
O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCOCC1,[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1],-0.7125597730160248
O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12,[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring2][Ring1][Ring2][Ring1][#Branch2],0.5095779536733573
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,[C][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][N][Ring2][Ring1][Branch1][=C][Ring2][Ring2][Ring1],0.43525876759089505
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](Cc4nnn[nH]4)CC3)cc2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][C][C][C@H1][Branch1][=Branch2][C][C][=N][N][=N][NH1][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O],-0.6299828995910667
Oc1ncnc2onc(-c3ccc(F)cc3)c12,[O][C][=N][C][=N][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=Ring1][N],-0.15929472106880446
CS(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][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][C][Ring2][Ring1][Ring2],0.44351645493339104
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,[C][C][O][C][=C][C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][C][=Branch1][C][=O][O],0.1214666485760537
CCOC(=O)c1ccc(COC2CN(c3ccc(C)nn3)C2)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring1],0.27836270808347435
COc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc3c2=O)cc1,[C][O][C][=C][C][=C][Branch2][Branch1][S][C][N][C][=Branch1][C][=O][NH1][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring2][Ring1][O][C][Ring2][Ring1][S][=O][C][=C][Ring2][Ring2][Branch2],0.6334432638107951
CC(C)[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C,[C][C][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C],-0.10974859701382965
O=c1oc(-c2ccccc2)cc2ccccc12,[O][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],1.384892811977915
O=c1[nH][nH]c(=O)c2c(O)c3c(Cl)cc(Cl)cc3nc12,[O][=C][NH1][NH1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N][=C][Ring2][Ring1][C][Ring1][=N],-1.0511249540583536
Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1,[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][Branch1][O][C][=N][C][=N][N][C][=C][Branch1][P][O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Ring1][S][=C][C][=C][Ring2][Ring1][N][NH1][Ring2][Ring1][#C],0.8481431347156864
c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1,[C][=C][C][=C][Branch2][Ring1][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][N][=C][Ring1][P],-0.5639214008511
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],-1.4557516338406493
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,[C][C][Branch1][=C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][C][C][N][Ring1][Branch1],-1.3896901351006827
COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1[C@@H](NC(C)=O)CC2,[C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch1],-0.29141771854873766
Cc1cc2n[nH]c(=O)n2c2cc(-c3ccncc3)ccc12,[C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][N],0.10495127389106203
CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br,[C][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][=N][C][=C][Ring2][Ring1][Branch1][Br],0.12972433591854934
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C,[C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][C][Cl][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][Ring1][O][=C][Ring2][Ring1][Ring1][C],-0.4070253413436793
Clc1ccc2c(c1Nc1ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n1)OCO2,[Cl][C][=C][C][=C][C][=Branch2][Ring2][#C][=C][Ring1][=Branch1][N][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][O][C][O][Ring2][Ring1][S],0.8976892587706614
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,[C][=C][C][C@@H1][C@H1][Branch2][Ring1][C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1][C@@][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch1][Ring1][Branch2],0.674731700523274
CC1(C)CNC(=O)c2sc(N3CCOCC3)nc2C1,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring2][Ring1][C],-0.7208174603585207
N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13,[N][#C][C][=C][C][=Branch1][=Branch1][=N][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][Ring2][=C][Ring1][S][Ring1][N],0.872916196743174
N#Cc1nc(N2CCCC2)c(N)c(N2CCOCC2)n1,[N][#C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C],0.0719205245210787
Cc1cnc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3C)ccc2Cl)[nH]1,[C][C][=C][N][=C][Branch2][Ring2][=Branch1][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][Ring2][Cl][NH1][Ring2][Ring1][#Branch2],0.9389776954831404
COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC,[C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][=C][C][=C][Branch2][Ring1][P][/C][=C][\S][C][=Branch1][C][=S][N][Branch2][Ring1][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][P][=O][C][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][#C][O][C],-0.5474060261661083
Cn1c(CN2CCC(c3ccccc3)CC2)nc2ccccc21,[C][N][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],1.1867083157580154
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],0.44351645493339104
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(N)nc12,[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][N][=N][C][Ring2][Ring1][Ring2][=Ring1][=Branch1],0.872916196743174
COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)OC2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][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][=Branch1][C][=O][O][C][Ring2][Ring1][=N],-1.373174760415691
O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1,[O][=C][Branch2][Ring2][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][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][C][=C][C][=C][Ring1][=Branch1],-0.018914036246375294
O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1,[O][=C][Branch1][Ring1][N][O][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],0.8811738840856697
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],1.4014081866629067
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,[C][C][=N][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][S],-2.8843315440924275
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],-0.8694558325234455
CSc1ncccc1C(=O)NCCc1ccc(Cl)cc1,[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.9472353828256364
CC(C)C(NC(=O)Cn1c(-c2cccnc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.010656348903879644
CCC(c1nc2nccnc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][O][C][=N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-1.901666750335424
Cc1cc2n[nH]c(=O)n2c2cc(-c3cn[nH]c3)ccc12,[C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][O],-0.02717172358887131
CC(C)N1CCN[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][C][Branch1][C][C][N][C][C][N][C@@H1][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][Branch2],-0.20058315778128363
COc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C],0.8233700726881991
CC(=O)N[C@@H]1CCN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1,[C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][S][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][N],0.9389776954831404
COc1cc(Nc2cc(Nc3c(Cl)ccc4c3OCO4)ncn2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][=C][N][C][=C][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][C][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],0.7490508866057364
C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCOC4)nc32)[C@H](O)[C@@H]1O,[C][C@H1][O][C@@H1][Branch2][Ring1][O][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][=Branch2][O][C][C][C][O][C][Ring1][Branch1][N][=C][Ring1][=N][Ring1][S][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O],-1.8356052515954573
O=c1[nH]n(C(c2ccccc2)c2ccncc2)c(=O)c2c(O)c3ccc(Cl)cc3nc12,[O][=C][NH1][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][=C][Ring1][N],-0.8777135198659413
CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1,[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][C][Ring1][Branch1],-1.2162787009082703
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,[C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][C][Ring2][Ring1][O][=O],1.0380699435930905
Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1,[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=N][N][C][=Branch2][Ring1][=Branch2][=C][Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=N][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][O],-0.373994591973696
C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CC5CC5C4)nc32)[C@H](O)[C@@H]1O,[C][C@H1][O][C@@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][N][O][C][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch1][N][=C][Ring1][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O],-0.41528302868617517
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],-2.1906858073227777
Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1,[C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Ring1][=N][N][=N][Ring2][Ring1][=Branch1],0.11320896123355768
Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C@H1][C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][C][=C][Ring1][S][C][C][O][Ring2][Ring1][Branch2],-2.1989434946652735
CCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][O][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-1.8190898769104658
CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1,[C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][N][C][=N+1][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch2],-2.5375086757076026
O=C(NCc1ccco1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1,[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][NH1][C][Branch2][Ring2][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Ring1][S][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],1.5170158094578483
N#Cc1nc(Nc2ccccc2)c(N)c(N2CCOCC2)n1,[N][#C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],0.46003182961838274
O=C(NCCCN1CCCCC1)C(c1ccccc1)c1ccccc1,[O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6877867109885373
NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N1CCOCC1,[N][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],0.06366283717858305
C[C@@H]1CN(Cc2nnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)C[C@H](C)O1,[C][C@@H1][C][N][Branch2][Ring2][#Branch2][C][C][=N][N][=C][Branch2][Ring1][=C][C][=C][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=C][C][NH1][N][=C][C][Ring2][Ring1][C][=Ring1][Branch1][O][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#C],1.525273496800344
CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2,[C][C][C][=C][C][Branch2][Ring1][N][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P][=C][C][=Branch1][Branch1][=N][Ring2][Ring1][=Branch2][C][C][C][C][Ring1][#Branch1],-0.3822522793161918
CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1,[C][N][C][C][N][Branch2][Branch1][#Branch1][C@H1][C][C@@H1][Branch2][Ring2][=N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S][=C][C][Branch1][C][N][=N][C][=C][N][Ring1][#Branch1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2],0.8564008220581824
CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cncn2C)CC1,[C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring2][Ring2],0.28662039542597
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],-0.02717172358887131
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],-0.2170985324662753
CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCN(C)CC4)cc3)nc12,[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][O][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][=N][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][Branch1],0.6169278891258033
Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)CCO)c34)cc2C)cn1,[C][C][=C][C][=C][Branch2][Ring2][P][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=N][C][=N][C][=C][C][=C][C][Branch1][P][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][=C][Ring2][Ring1][Ring2][Ring1][S][C][=C][Ring2][Ring1][O][C][C][=N][Ring2][Ring2][Ring1],1.3931504993204111
COc1cc(F)ccc1-c1cncc(CNC2CCCC2)c1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=N],0.10495127389106203
O=S(=O)(c1ccccc1-c1ccc(CNC2CCOCC2)cc1)N1CCCC1,[O][=S][=Branch1][C][=O][Branch2][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1],-0.6299828995910667
O=C(O)Cc1ccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)cc1,[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],-0.5474060261661083
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1,[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.0215545689080987
O=C(CCc1ccncc1)Nc1ccc(C(=O)c2ccccc2)cc1,[O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],1.0215545689080987
Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][=Branch2][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][S][=N][C][=C][Ring2][Ring1][#Branch1][F][N][Ring2][Ring1][=N][C][Branch1][C][C][C],-0.1180062843563253
O=C(NCCN1CCCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[O][=C][Branch1][O][N][C][C][N][C][C][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],0.18752814731602038
COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,[C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S],1.0215545689080987
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][Branch1][C][C][Branch1][C][C][C],-1.1419595148258077
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0.022374400466103693
O=C(NCc1ccncn1)c1ccc(Oc2ccc(CCC3(O)CN4CCC3CC4)cc2)cc1,[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],-1.1584748895107995
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2c(C)nc3ccc(Br)cn23)n1,[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][C][Br][=C][N][Ring1][O][Ring1][#Branch1][=N][Ring1][S],1.1206468170180488
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,[O][=C][O][C][C][N][Ring1][Branch1][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],-1.8851513756504323
CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12,[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][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][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Ring2],0.32790883213844935
Cc1ccc(-c2[nH]cnc2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch1][=Branch2][C][NH1][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][N][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],0.58389713975582
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C,[C][C@@H1][Branch2][Ring2][=C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],0.6004125144408117
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],1.302315938552957
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OC2CCNCC2)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][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][Cl],-0.27490234386374596
NC(=O)c1cccnc1Oc1ccccc1,[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.852940457838454
CN(C)CCCn1c2c(c3ccccc31)CCCCCC2,[C][N][Branch1][C][C][C][C][C][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=C],0.6582163258382824
Cn1ncc2c(=O)[nH]c(-c3ccccc3)nc21,[C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][=N][Ring1][S],-0.4565714653986541
c1ccc(C2OC3(CCNCC3)c3ccccc32)cc1,[C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2],-1.1667325768532952
CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12,[C][C][Branch1][C][N][C][C][=C][NH1][C][=C][C][=C][Branch1][#Branch2][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S][Ring1][=N],-1.3896901351006827
CCCNC(=O)c1nnc2c(-c3cnccc3OC)cccc2c1N,[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][Branch1][O][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C][N],0.5508663903858367
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,[C][C][N][C@H1][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S],-1.563101569293095
c1cc(-c2ccc3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3c2)ccn1,[C][=C][C][Branch2][Ring2][=Branch2][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2][=C][C][=N][Ring2][Ring1][#C],0.4104857055634077
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1,[C][N][Branch2][Ring2][#C][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],-0.010656348903879644
CC(C(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,[C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl],1.6739118689652694
CCCCC(O)c1[nH]c2cc(C)c(C(=O)O)cc2c1CCc1ccccc1,[C][C][C][C][C][Branch1][C][O][C][NH1][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.3526818941659367
O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O,[O][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O],1.3931504993204111
C1CCC(NC2CCCCC2)CC1,[C][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N],-2.099851246555324
CCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1,[C][C][N][C][=N][C][Branch1][C][N][=C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][S][Ring1][=C],1.2114813777855027
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],1.764746429732723
CCOC(=O)c1ccc(OCCC2CN(c3ccc(C)nn3)CCO2)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],0.44351645493339104
O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(OCc3cccnc3)c2)o1,[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][O][Ring2][Ring1][Ring2],0.9389776954831404
O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2cccs2)C1,[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C],0.6334432638107951
Cc1ccc(NC(=O)c2cncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=C][S][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],-0.04368709827386298
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-n4ccnc4)nc3n2)cc1CO,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C][O],0.3609395815084327
Cc1ccc(NC(=O)c2cccnc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=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],-0.5474060261661083
O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1],-1.7860591275404822
CCCSc1ncccc1C(=O)N(C)C1CCOCC1,[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1],-0.44005609071366264
FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc43)nn12,[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][S][N][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][N][Ring2][Ring1][Ring2][Ring1][P],0.14623971060354102
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],-1.653936130060549
O=C(N[C@@H](Cc1cccc(OCCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl,[O][=C][Branch2][Ring2][Ring1][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-1.653936130060549
Cc1sc2ncnc(SCC(=O)N3CCCC3)c2c1C,[C][C][S][C][=N][C][=N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][=Ring2][Ring1][C][C],0.6004125144408117
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,[N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][N][Ring1][S][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],-0.24187159449376264
CC(C)C1NCCc2c1sc1ccccc21,[C][C][Branch1][C][C][C][N][C][C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],0.526093328358349
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],-0.6299828995910667
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,[C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#C][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch2],0.08017821186357435
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2cc[n+]([O-])cc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.852940457838454
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc12,[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][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],1.2610275018404777
O=C(O)COc1ccc(-c2nccs2)cc1-c1ccccc1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.9181821250204156
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],0.526093328358349
CNC1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cn2)C1,[C][N][C][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][Ring2][Ring1][Branch1][C][Ring2][Ring1][#Branch2],0.15449739794603704
O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C1\CCN(c2ccccc2)C1=O,[O][=C][Branch1][C][O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][O][/C][=C][\C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],-0.2583869691787543
COCCN1CCC(Cc2ccc(C(=O)NCc3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1,[C][O][C][C][N][C][C][C][Branch2][Ring2][#Branch2][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][N][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],1.104131442333057
O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1cccc2ccccc12,[O][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.8473233031576817
COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1,[C][O][C][=N][C][=C][Branch2][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][C][O][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][#C],1.764746429732723
N#Cc1c(N)nc2c(c1N)CC(COc1ccccc1)O2,[N][#C][C][=C][Branch1][C][N][N][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][N][C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C],-0.0684601603013503
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],0.38571264353592
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,[C][C][=C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1],0.1627550852885327
CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,[C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][=N],-0.9190019565784204
CN(C)CCOc1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1,[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][O][C][=N][C][=N][C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C][=Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],1.1867083157580154
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],0.526093328358349
CN1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1,[C][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],-1.7860591275404822
CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C,[C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][S][C][=C][Branch2][Ring1][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][Branch1][C][C][C],-0.32444846791872095
Nc1cccc(CCc2ccc3cc[nH]c3c2)n1,[N][C][=C][C][=C][C][Branch1][S][C][C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring1][P],0.526093328358349
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][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][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C],1.0793583803055697
O=C(NCC(=O)N(CCO)c1ccccc1)c1cc2cc(Cl)ccc2[nH]1,[O][=C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],0.9967815068806114
FC(F)(F)c1nnc2ccc(N3CCCCCC3)nn12,[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][N][Ring1][S][Ring1][=N],0.9307200081406447
NC(=O)c1c(N)sc2c1CCCC2,[N][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1],-0.26664465652125013
Cc1cc(O)nc(-n2nc(C)c(Oc3ccccc3O)c2C)n1,[C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][Branch2][N][N][=C][Branch1][C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1],-0.6299828995910667
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN(C(C)C)C(C)C,[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C],1.104131442333057
CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,[C][N][C][C][N][Branch2][Ring2][Branch2][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][N][=O][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],1.062843005620578
COc1cnc(-c2ccccn2)nc1Oc1ccc(F)cc1F,[C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0.773823948633224
CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)nc2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],0.773823948633224
COc1cc2c(Nc3ncc(NC(=O)c4ccccc4)cn3)ncnc2cc1OCCCN1CCOCC1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],0.12972433591854934
CC(C)n1c(=O)n(C)c(=O)c2c(C(=O)N3CCS(=O)(=O)C3)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][S],0.31965114479595336
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],-1.5383285072656074
CCn1c(=O)ccc2cnc(Nc3ccc(OC)c(OC)c3)nc21,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][=C][Ring1][P][Ring2][Ring1][=Branch1],0.44351645493339104
CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,[C][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P],1.0958737549905613
C(#Cc1n[nH]c2ccccc12)c1ccccc1,[C][#Branch1][#C][#C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.7730041170752187
CN1C(=O)CC(c2ccccc2)C1=O,[C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],-1.224536388250766
COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=O)cnc3[nH]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][C][=C][Branch1][P][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],0.7985970106607113
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],1.723457993020244
COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][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][=Branch1][C][=O][C][S][Ring2][Ring1][N],-0.31619078057622513
CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1,[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][Branch1][C][C][C][=C][C][=N][Ring2][Ring1][O],0.6334432638107951
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],-0.06020247295885465
CC(C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O,[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],-0.5061175894536292
NC1CCc2cc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)cc2C1,[N][C][C][C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N],0.3609395815084327
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],-1.1254441401408162
COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C3CCN(C)CC3)CC2)c(C)c1,[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][S],-1.5383285072656074
O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Cl)cc1,[O][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.3774549561934244
O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cscn1,[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][S][C][=N][Ring1][Branch1],-0.4978599021111333
COc1ccccc1CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-1.0676403287433454
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnnc2ccccc12,[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][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.9224623207981487
C=CCCCCCCCCC(=O)N[C@H]1CCC(=O)NC1=O,[C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],0.39397033087841604
Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CC4)cc3)n2)n1C(C)C,[C][C][=N][C][=C][Branch2][Ring2][C][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][N][Ring2][Ring1][Branch2][C][Branch1][C][C][C],0.7407931992632407
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cncc4ccccc34)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=C][Branch1][S][C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=Ring2][Ring1][Branch2][Ring2][Ring1][#C],-0.3492215299462085
CCn1cnc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c21,[C][C][N][C][=N][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][N][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],-0.13452165904131697
Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1,[C][C][=C][C][Branch2][Ring1][=C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring2][Ring1][=C],0.27836270808347435
Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccncc2)cc1,[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][=C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],-1.5383285072656074
Nc1nccc(-c2c[nH]c3ccccc23)n1,[N][C][=N][C][=C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C],-0.39876765400118347
COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)O)no2)c1,[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][/C][=C][/C][=C][C][=C][Branch1][C][F][C][Branch1][#C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][O][Ring1][Branch2][=C][Ring1][#C],-1.2410517629357576
COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,[C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring2][Ring1][N][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O],-1.034609579373362
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P],1.062843005620578
COc1cc(Nc2nccc(Oc3cnc4ccccc4c3)n2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],1.0298122562505947
CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=O],-0.5474060261661083
CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O,[C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][O][N][Branch1][Ring1][C][C][C][Ring2][Ring1][C][=O],0.9389776954831404
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],1.1867083157580154
N=S(=O)(O)Cc1noc2ccccc12,[N][=S][=Branch1][C][=O][Branch1][C][O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],-1.3318863237032117
Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F,[C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][Branch1][=C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],0.4930625789883657
CC(=O)N1CCN(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1,[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.28662039542597
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][N][N][=C][Ring2][Ring1][Ring1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=N][=O],-1.1254441401408162
c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1,[C][=C][C][=C][NH1][C][Branch1][P][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1],1.104131442333057
O=C(NC1Cc2ccccc2N(CC(=O)N2CCC(O)CC2)C1=O)c1cc2cc(Cl)sc2[nH]1,[O][=C][Branch2][Ring2][Ring2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][NH1][Ring1][=Branch2],0.575639452413324
Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12,[C][C][N][=C][S][C][=Ring1][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],-0.5969521502210833
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],-1.5383285072656074
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCCC1,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][C][C][C][C][Ring1][Branch1],0.9224623207981487
CC(C)[C@@H](CN1CCCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,[C][C][Branch1][C][C][C@@H1][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],0.58389713975582
Cn1cc(C(=O)CCCCOc2ccc(C(=O)O)cc2)cc1C=O,[C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][C][=O],-1.6704515047455406
CN1CCN(C(=O)c2cc(-c3ccccc3)sc2NC(N)=O)CC1,[C][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][N][C][Branch1][C][N][=O][C][C][Ring2][Ring1][#Branch1],0.0058590257811120235
CCOC(=O)c1ccccc1-c1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S],0.2205588966860037
O=S(=O)(CCCOCCc1nccc2ccccc12)CCNCCc1ccc(O)c2nc(O)sc12,[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][C][C][C][O][C][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][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],0.15449739794603704
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],-0.13452165904131697
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],[N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][N][=N+1][Ring1][=N][O-1],-1.1502172021683037
Cc1cc(Nc2ccc(F)cc2)nc(N)n1,[C][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][C][N][=N][Ring1][#C],-0.0684601603013503
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccc(Br)s1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],1.1206468170180488
O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1,[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1],-0.4730868400836458
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,[C][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],-0.3657369046312001
Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)n1,[C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][=C][Ring1][=C][=N][Ring2][Ring1][#Branch1],1.2775428765254693
CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12,[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][P][Ring1][#Branch1],1.104131442333057
O=c1c2ccccc2nc2n1CCS2(=O)=O,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O],-1.1254441401408162
Cc1nc2c(C#N)cnn2c(O)c1Cc1ccccc1,[C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.224536388250766
O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@H](NCCc4nnn[nH]4)C3)ccc12,[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][Branch1][C][Cl][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][C@H1][Branch1][O][N][C][C][C][=N][N][=N][NH1][Ring1][Branch1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring2],0.7573085739482324
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],0.6086702017833073
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],1.7564887423902273
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2ccccn2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.010656348903879644
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,[C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2],-0.9107442692359247
COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,[C][O][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0.27836270808347435
N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1,[N][#C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][O][C@H1][Branch1][Ring2][C][C][N][C][=C][C][=N][O][Ring1][Branch1],-2.1906858073227777
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],0.5178356410158533
O=S(=O)(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12,[O][=S][=Branch1][C][=O][Branch1][#C][C][C][O][C][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],0.04714746249359138
Cc1ccc(S(=O)(=O)N2N=Cc3oc(C)cc3B2O)cc1,[C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][B][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Ring2],-2.0172743731303653
CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O,[C][C][=C][Branch2][Ring2][=Branch2][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][Ring2][Ring2][#Branch2][=O],0.46828951696087834
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1,[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2],1.104131442333057
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,[C][N][C][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][O][C][Ring1][Ring1][Ring2][Ring1][Ring2],-1.6456784427180533
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1,[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][/C][Ring1][=C][=C][\C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2],-1.794316814882978
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],1.4757273727453695
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],1.7730041170752187
c1cncc(Nc2ncnc3ccccc23)c1,[C][=C][N][=C][C][Branch1][S][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P],-0.48960221476863747
CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][F][C][C][Ring2][Ring1][O],0.6912470752082657
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)nc1OC,[C][O][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][N][=C][Ring2][Ring1][=N][O][C],0.11320896123355768
O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccs1,[O][=C][Branch2][Ring2][#Branch2][N][C][C][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][=N][C][=C][Ring2][Ring1][Branch1][Br][C][=C][C][=C][S][Ring1][Branch1],1.624365744910294
COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21,[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][N][C][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][Ring2][Ring1][C],-0.05194478561635863
COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],0.44351645493339104
O=c1[nH]cnc2cc(F)c(F)cc12,[O][=C][NH1][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][Branch2],-0.5474060261661083
C[C@@H]1C2CCCC1(c1cccc(O)c1)CCN2C,[C][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][N][Ring1][#C][C],-1.3566593857306992
CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][/C][=Branch1][=C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=N][C][=N][Ring1][Branch1],1.3518620626079316
Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(C)ccc3n2)cc1,[C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],1.1867083157580154
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],0.8564008220581824
COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1,[C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],-0.7703635844134956
Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](Cc3nnn[nH]3)CC2)nc1C(N)=O,[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@][Ring1][=Branch1][C][C][C@@H1][Branch1][=Branch2][C][C][=N][N][=N][NH1][Ring1][Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][O][C][Branch1][C][N][=O],-0.13452165904131697
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1,[C][C][NH1][C][Branch2][Ring1][Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1],0.04714746249359138
O=c1[nH]nc(Cc2ccccc2)c2ccccc12,[O][=C][NH1][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],0.526093328358349
c1cn(-c2ccc(Oc3cc(Oc4ccc5c(c4)OCO5)ncn3)cc2)cn1,[C][=C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][N],0.8316277600306947
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[C][C][C][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P],-0.7208174603585207
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,[C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=C],-0.8777135198659413
c1ccc2c(OCC3=NCCN3)cccc2c1,[C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=N][C][C][N][Ring1][Branch1][=C][C][=C][C][Ring1][=N][=C][Ring1][P],-1.224536388250766
CCN1CCC[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][C][N][C][C][C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][=Branch2],-0.46482915274114994
Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccncc2)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][=Branch2][C][NH1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C@H1][Branch1][C][C][C][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Branch2],1.806034866445202
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][O][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],0.6086702017833073
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O],-0.4070253413436793
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],1.5170158094578483
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3cc(F)ccc3s2)CC1,[C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][P],0.5673817650708284
Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F,[C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],0.41874339290590334
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],-0.34096384260371265
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1],1.1289045043605443
CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)nn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],0.526093328358349
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],1.764746429732723
O=C1NC(=O)c2cc(OCc3ccccc3)ccc21,[O][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C],0.773823948633224
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],0.11320896123355768
N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc(Cl)cn1,[N][#C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],-0.9685480806333955
O=c1cc(O)oc2c1c(=O)n(-c1ccccc1)c1ccccc21,[O][=C][C][=C][Branch1][C][O][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],-0.993321142660883
O=C(O)C(c1ccccc1)N1CCO[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1,[O][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C@@H1][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][Ring2][Ring1][=Branch1],-0.373994591973696
O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1,[O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1],-2.3062934301177194
CCCNC(=O)c1nnc2c(-c3cnc(OC)nc3OC)cccc2c1N,[C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][Branch1][#C][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][O][C][=C][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2][N],0.905946946113157
COc1cc(Nc2ncnc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=N][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C],0.6995047625507613
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],0.31965114479595336
CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O,[C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][S][O],-1.1667325768532952
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12,[C][C][O][C@@H1][O][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1],-0.8281673958109664
N#Cc1cccc(-c2ccc(C3(CNC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(CC4CC4)CC3)cc2)c1,[N][#C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][=C][Ring2][Ring2][Ring1],0.9967815068806114
O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2C1=O,[O][=C][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O],0.44351645493339104
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(C#N)cn4)CC3)c(F)c2)C(=O)O1,[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][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][F][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][O],-0.15103703372630864
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)cc1NC(C)=O,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1][N][C][Branch1][C][C][=O],-0.17581009575379614
O=C(NC1CCCCC1)N1CCN(c2ccccc2Cl)CC1,[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N],1.33534668792294
O=C(O)/C=C/c1cccc(-c2cnc3[nH]ccc3c2)c1,[O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][Branch1][=C][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][#C],-1.3071132616757244
OC1(c2ccc(F)cc2)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,[O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][#Branch2],1.104131442333057
CCCSc1nc(N2CCOCC2)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2,[C][C][C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C][Ring1][=Branch1][C][C@][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2],0.8564008220581824
O=C1/C(=N\O)c2ccccc2N1Cc1ccccc1[N+](=O)[O-],[O][=C][/C][=Branch1][Ring1][=N][\O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],-0.07671784764384632
O=C(c1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],0.8151123853457031
O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,[O][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][=C][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S],-0.13452165904131697
Cc1ccc(NC(=O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][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],0.0058590257811120235
Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl,[Cl][C][=C][C][=C][Branch1][O][C@][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C][=C][Ring1][N][Cl],-0.1675524084113003
Cc1nc(CSc2ccc(Cl)cc2)cc(N2CCOCC2)n1,[C][C][=N][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1],1.005039194223107
CCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C,[C][C][C][C][C][C][N][C][C][C@][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C@@H1][Ring1][N][C],0.27836270808347435
Oc1nc2ccccc2nc1NCc1ccccc1,[O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.9389776954831404
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCCC1,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1],0.9389776954831404
CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=N],1.764746429732723
Cc1ccnc(NCc2c(O)ccc3ccccc23)c1,[C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],1.7152003056777483
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],1.0215545689080987
CCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][#Branch2][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.08497553498634197
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(-c6ccco6)cc54)CC3)nc2N1,[O][=C][C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][C][C][N][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][Ring1][S][C][C][Ring2][Ring1][Branch2][N][=C][Ring2][Ring1][S][N][Ring2][Ring2][Ring2],0.022374400466103693
FC(F)(F)c1nnc2ccc(N3CCCC3)nn12,[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][O],0.20404352200101203
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],0.28662039542597
N#Cc1cnn2c(NC3CC3)cc(-c3cccs3)nc12,[N][#C][C][C][=N][N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring2][Ring1][C][Ring1][#C],0.5921548270983157
Nc1nc(-c2ccccn2)nc(N)c1Cc1ccccc1F,[N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][C][N][=C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],-0.035429410931366964
Cc1cc(NCc2ccccc2)nc2ccccc12,[C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],1.2610275018404777
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],0.6086702017833073
O=C1O[C@@H](COc2ccon2)CN1c1ccc(C2=CCOCC2)c(F)c1,[O][=C][O][C@@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][C][N][Ring1][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],0.36919726885092835
Cc1ccn2c(NC(=O)c3ccccc3)c(-c3cccs3)nc2c1,[C][C][C][=C][N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1],0.58389713975582
COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][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][=N][Ring2][Ring1][#C],-1.224536388250766
Cc1nsc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1,[C][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch1][N][Branch1][C][O][C][=O][C][C][O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],-0.5474060261661083
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],-1.2658248249632453
CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,[C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][C][Ring1][=N][=C][Ring1][P],-2.512735613680115
CN1CCC(C#N)(c2cccc3ccccc23)CC1,[C][N][C][C][C][Branch1][Ring1][C][#N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C],0.46828951696087834
Nc1nccc(-c2cccs2)n1,[N][C][=N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][O],-0.34096384260371265
CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],1.5005004347728568
COc1ccccc1CNC(=O)c1ccc2cnccc2n1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],-0.2996754058912335
C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(N2CCOCC2)n1)c1ccc(F)cn1,[C][C@H1][Branch2][Ring2][Ring1][N][C][=N][C][Branch1][=N][N][C][=N][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],1.062843005620578
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1c[nH]c2ccc(NC(=O)CC3CCCC3)cc12,[C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][C][C][=C][NH1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C],-0.13452165904131697
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C],-2.6283432364750565
Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1,[C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][F][N][=C][N][=C][Ring2][Ring1][C][O][C][C][C][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Ring1][N],1.2692851891829737
CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1cccs1,[C][C][N][C][Branch2][Ring1][O][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1],-0.05194478561635863
Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][C][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][N][Ring2][Ring1][O],1.682169556307765
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],1.0298122562505947
CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1,[C][N][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][Ring2][Ring1][P],-0.05194478561635863
COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1cnc2ccc(NC(=O)CC3CCCC3)cc21,[C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][C][N][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][Ring2][Ring1][C],-1.042867266715858
O=C(N[C@@H](Cc1ccc(CCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl,[O][=C][Branch2][Ring2][Ring1][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][C][C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-1.3649170730731952
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cn2cc(F)ccc2n1,[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][N][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2],0.963750757510628
Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)s1,[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][C][O][C][C][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][S][Ring2][Ring1][#C],0.20404352200101203
COc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cn1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][=N][C][=N][Ring2][Ring1][=Branch1],0.8564008220581824
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1,[C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C][=C][Ring1][#Branch2][=C][S][Ring1][P],-2.46318948962514
CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CC1CCNCC1)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][#Branch2][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.6877867109885373
COc1ccc(-n2sc3ccccc3c2=O)cc1,[C][O][C][=C][C][=C][Branch1][#C][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S],0.7077624498932573
O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCC(O)CC1,[O][=C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],-0.22535621980877116
Cc1cccc([C@H](C)c2c[nH]cn2)c1C,[C][C][=C][C][=C][C][Branch1][N][C@H1][Branch1][C][C][C][=C][NH1][C][=N][Ring1][Branch1][=C][Ring1][=N][C],0.5178356410158533
O=C(COCc1ccccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1,[O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C],1.0793583803055697
Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O,[C][C][=N][C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][C][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][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring2][Ring2][Ring1][=O],1.3518620626079316
O=c1cc(-c2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1,[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S],-0.46482915274114994
COc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][=N][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch1],-0.5474060261661083
CCN1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,[C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][O][C][N][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][#C][C][C][C][C][C][Ring1][Branch1],0.48480489164587004
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,[C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][/C][=C][/C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][/C][=C][\C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][Ring1][=O],-0.4317984033711668
NC(=O)Nc1sc(-c2ccsc2)cc1C(=O)N[C@H]1CCCNC1,[N][C][=Branch1][C][=O][N][C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1],-0.9107442692359247
COc1ccc(NC(=O)c2ccc(-c3ccncc3)c(C)c2)cc1N1CCN(C)CC1,[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.32790883213844935
COc1ccc(C(CNC(=O)Nc2ccccc2)N2CCN(C)CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2],-0.5474060261661083
O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)OCCO2,[O][=S][=Branch1][C][=O][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],-0.15929472106880446
Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch1][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][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][=C][Ring2][Ring1][S],0.23707427137099538
O=C(O)CN1C(=O)C(NC(=O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc21,[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][S][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],-1.232794075593262
Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)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][F][=N][NH1][Ring2][Ring1][=Branch2],0.7820816359757197
COc1ccc(N(C(=O)c2ccccc2)C(C)C(=O)NC2CCCC2)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring1][S][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O],0.7077624498932573
CC(c1ccccc1)N1Cc2ccccc2C1=O,[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],0.6912470752082657
CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,[C][N][C][C][C@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],-0.06020247295885465
COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=N][NH1][C][=Ring1][=N][C][C][=C][Ring2][Ring1][Ring2],0.9967815068806114
Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O,[N][C][=C][C][=Branch2][Ring1][=Branch1][=N][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Ring1][S][Ring1][N][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][=Branch1][=O],-0.2583869691787543
O=S(=O)(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1ccccc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][O][N][C][=C][C][=C][NH1][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.8308079284726897
Clc1cccc(Cl)c1/C(=C/n1cncn1)OC1CCCCCC1,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][/C][=Branch1][=Branch2][=C][/N][C][=N][C][=N][Ring1][Branch1][O][C][C][C][C][C][C][C][Ring1][#Branch1],1.5995926828828064
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O,[C][C][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=O],-0.9602903932908996
NC1=NC(c2cccs2)Nc2cccc(F)c21,[N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][S],-1.034609579373362
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@H]2CN(C3CC3)CCO2)CC1,[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][Branch1][P][C][C@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][O][Ring1][=Branch2][C][C][Ring1][S],0.955493070168132
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],-0.2170985324662753
CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2cnc(C#N)nc21,[C][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][Ring1][O][=O][=C][C][=C][N][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][Ring2][Ring1][Branch2],-1.1667325768532952
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][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],0.5508663903858367
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][O],-2.124624308582811
CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][=Branch2][Ring2][Ring1][S],0.955493070168132
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccn2)C1)C(C)(C)C,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C],-2.240231931377753
CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O,[C][C][C][C][N][C][=N][C][Branch1][Branch1][S][C][C][C][=N][C][=C][Ring1][#Branch2][N][=N][N][Ring1][Branch1][C@@H1][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O],0.7490508866057364
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N],0.27836270808347435
Cc1nc(-c2ccc(CN3CCC(N(C)C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc2)no1,[C][C][=N][C][Branch2][Branch1][Ring2][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][C][C][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][=N][O][Ring2][Ring2][C],-0.05194478561635863
O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N(CCCO)Cc1ccc(F)cc1,[O][=C][Branch2][Ring2][O][C][C][C][C][N][Branch2][Ring1][=C][C][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][#C][C][C][Ring2][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.7242778245782491
Clc1ccc2nsnc2c1NC1=NCCN1,[Cl][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=N][C][C][N][Ring1][Branch1],-1.1997633262232787
CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][Ring1],0.6912470752082657
Nc1ccc(C2(c3ccc(N)cc3)CCCCC2)cc1,[N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1],0.8564008220581824
CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O,[C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],0.25358964605598705
O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12,[O][=S][=Branch1][C][=O][Branch1][S][C][C][C][O][C][C][N][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],-0.15103703372630864
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring1][P][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch2][O],0.27836270808347435
CC(C)(C)OC(=O)N1CCN(c2cnc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=C][N][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],1.0215545689080987
O=c1[nH]n(Cc2cc3ccccc3s2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12,[O][=C][NH1][N][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][O][=Ring1][N],-0.13452165904131697
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],-2.2484896187202486
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],0.11320896123355768
C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC(F)(F)C4(F)F)nc32)[C@H](O)[C@@H]1O,[C][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Ring1][O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][Branch1][C][F][F][N][=C][Ring1][P][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch2][O],-0.6134675249060749
COc1ccc(-c2nc3c(NCCCNC(=O)c4ccccc4)c(Br)cnc3[nH]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C][=C][Branch2][Ring1][C][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][N][=C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],-1.5796169439780867
COc1ccc(-c2nc3c(OCC4CCNCC4)c(Br)cnc3[nH]2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][O][O][C][C][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][Br][=C][N][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],-0.5061175894536292
O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,[O][=C][Branch1][Ring1][C][O][N][C][C][C][Branch2][Ring1][=N][C][=N][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][N][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],-0.2583869691787543
C[C@@H]1CN(c2nc(N3CCOCC3)c3ccc(Nc4ccccc4)nc3n2)C[C@H](C)O1,[C][C@@H1][C][N][Branch2][Ring2][Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=N][=N][Ring2][Ring1][#Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][=C],1.6161080575677984
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],1.43443893603289
CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccsc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.4104857055634077
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],0.3609395815084327
COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCOCC1,[C][O][C][=C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.0215545689080987
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],-0.7703635844134956
COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6912470752082657
O=C(NS(=O)(=O)Cc1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch2][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],-0.02717172358887131
O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCOCC1,[O][=C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1],-0.035429410931366964
Nc1nc(N)c(-c2ccc(NC(=O)C3CC3)cc2)c(COCc2ccccc2)n1,[N][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][N],0.24533195871349103
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],1.4014081866629067
Fc1ncccc1OC[C@@H]1CCN1,[F][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][N][Ring1][Ring2],-2.7769816086399812
O=c1[nH]n(C(c2ccccn2)C2CC2)c(=O)c2c(O)c3ccc(Cl)cc3nc12,[O][=C][NH1][N][Branch1][P][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][O][Ring1][N],-0.9602903932908996
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],0.6004125144408117
COc1ccc2c(c1)C(c1ccccc1)=NC(NC(=O)c1ccccc1OC)C(=O)N2,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2],1.3518620626079316
CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc3cccnc23)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],1.4014081866629067
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],-0.44005609071366264
Cc1ccc(-c2ncc(CN3CCOCC3)s2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][N][C][=C][Ring2][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],0.773823948633224
O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1,[O][=C][Branch1][C][O][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.6582163258382824
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,[O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=N][N][=N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O],-2.2650049934052405
O=C(CC1CCCCCC1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12,[O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C@H1][C][C][N][C][Ring1][Branch1][C][=C][C][Ring1][S][=Ring1][N],-0.8364250831534623
CCCc1c(C(=O)Nc2cc(C)on2)cnn1-c1ccccc1,[C][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.2692851891829737
N[C@H](CNC(=O)c1cc2c(-c3ccccc3Cc3ccccc3)cccc2[nH]1)C(=O)O,[N][C@H1][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O],0.8976892587706614
Cn1nnc2c(C(N)=O)ncn2c1=O,[C][N][N][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][N][Ring1][Branch2][C][Ring1][N][=O],-2.6778893605300316
O=C1C2CCC(N2)C(=O)N1Cc1ccccc1,[O][=C][C][C][C][C][Branch1][Ring2][N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.03888977515109536
O=C(/C=C/Sc1nc[nH]n1)c1ccc(Cl)cc1,[O][=C][Branch1][O][/C][=C][/S][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.773823948633224
N#Cc1nc(N2CCOCC2)nc(N2CCOCC2)n1,[N][#C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C],-0.5391483388236125
CN1CCN(CCCOc2ccc(-c3cc(-c4ccc(F)cc4)no3)cc2)CC1,[C][N][C][C][N][Branch2][Ring2][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][N],1.3601197499504276
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],-0.3079330932337293
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,[F][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],-0.31619078057622513
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],-0.9520327059484038
c1ccc(OCC2CNCCO2)cc1,[C][=C][C][=C][Branch1][O][O][C][C][C][N][C][C][O][Ring1][=Branch1][C][=C][Ring1][=C],-1.6209053806905658
Cc1c(Sc2ccc(Cl)cc2)c2c(-c3cnccn3)cccc2n1CC(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Ring1][N][N][Ring2][Ring1][#Branch1][C][C][=Branch1][C][=O][O],-1.761286065512995
CCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl,[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][Cl],0.20404352200101203
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],-0.23361390715126698
CN(C)CCCNC(=O)c1nc(Cl)c(N)nc1N,[C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N],-2.611827861790065
O=C1C(=O)c2cc(-c3ccsc3)ccc2-c2ccccc21,[O][=C][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],0.773823948633224
COc1ccc(CN2C(=O)CCC2(C)C(=O)NC2CCCCC2)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],0.17927045997352437
CCCc1cc(OCc2ccccc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[C][C][C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P],0.195785834658516
CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=S][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][N][F],0.9389776954831404
NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][N][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][N][S][Ring1][S][=Branch1][C][=O][=O],-0.035429410931366964
NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N,[N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Ring1][S][N],0.6169278891258033
O=C(Cc1ccccn1)c1ccc(Cl)cc1,[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.6582163258382824
O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,[O][=C][Branch1][=C][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-1.2905978869907326
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)nc(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][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],1.054585318278082
CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccncc2)cc1)C(F)(F)F,[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F],-0.010656348903879644
COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][C][C][O][Ring1][=Branch1],-1.042867266715858
O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21,[O][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],0.773823948633224
N=C(N)c1cc2c(-c3ccccc3)cccc2s1,[N][=C][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][N][S][Ring1][#C],-0.7373328350435123
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],-1.992501311102878
S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1,[S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][O],0.11320896123355768
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2O)cc1,[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Ring2],-1.7447706908280034
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],-0.14277934638381282
C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1,[C][C@H1][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][=Branch1][C][=O][O][N][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.773823948633224
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,[C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C],-0.04368709827386298
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2],0.20404352200101203
COc1cc(F)ccc1-c1cncc(CNC2CCC2)n1,[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring2][=N][Ring1][N],0.05540514983608703
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],1.5995926828828064
O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCSc1ccccc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][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][O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.26664465652125013
C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1,[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][#Branch1],0.48480489164587004
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N],1.2858005638679655
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],-0.852940457838454
CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][O],0.6086702017833073
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,[O][C][C][N][Branch1][Ring2][C][C][O][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=N],1.492242747430361
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],-0.3822522793161918
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],-2.479704864310132
CN1CC=C(c2cccc(O)c2)CC1,[C][N][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=N],-1.3484016983882035
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,[O][=C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][S][O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl],0.3609395815084327
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C(=O)c2ccccc2)C1)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],-1.0676403287433454
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],-1.1584748895107995
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1,[N][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],-1.042867266715858
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],-0.7786212717559915
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],0.2618473333984827
Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12,[N][C][=N][NH1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C],0.3609395815084327
Cc1sc2ncnc(N3CCN(c4ncccn4)CC3)c2c1C,[C][C][S][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C],1.2362544398129904
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)Cc1ccnc(F)c1,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1],0.2701050207409787
CC(=O)NC1CC(C)N(C(=O)c2ccccc2)c2ccccc21,[C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],-0.13452165904131697
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],0.9389776954831404
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,[C][C][Branch1][C][C][N+1][Branch1][C][C][Branch2][Ring1][N][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Branch1][C][C][C],-1.6209053806905658
NS(=O)(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)cc1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Ring1],0.575639452413324
CCCc1c(OCCCOc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O,[C][C][C][C][=C][Branch2][Ring1][P][O][C][C][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][Ring1][#Branch2][=C][Ring1][=C][C][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][#C][O],0.6912470752082657
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],0.4517741422758867
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,[C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.1214666485760537
c1ccc(Sc2ccc3ccccc3n2)cc1,[C][=C][C][=C][Branch1][S][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P],1.4509543107178817
O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O,[O][=C][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][O],-0.5969521502210833
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],-0.654755961618554
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(OC3CCOCC3)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][S][N][C][=C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2],1.2692851891829737
NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,[N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][N][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],-0.7125597730160248
Cc1ncccc1Oc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C,[C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch2][Ring1][O][O][C][C][C][O][C][C][Ring1][=Branch1][C][N][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][C],0.773823948633224
CCCc1c(OCc2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O,[C][C][C][C][=C][Branch2][Ring2][C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][=C][O],0.6499586384957867
CCC(c1nc2ccoc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1,[C][C][C][Branch2][Ring1][#Branch2][C][=N][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.654755961618554
NC1(c2ccc(-c3c(-c4ccccc4)ccc4ccnn34)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][C][=C][C][=N][N][Ring1][#C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2],0.6086702017833073
O=C(COCc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,[O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],0.864658509400678
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],0.8316277600306947
CC(C)(C)OC(=O)N1CCC(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1,[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][P][C][=N][C][=C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],0.526093328358349
O=C(N[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl,[O][=C][Branch2][Ring2][C][N][C@@H1][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-2.182428119980282
CN1CCN(c2nc(NCCNc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)CC1,[C][N][C][C][N][Branch2][Ring2][=Branch1][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N],0.6169278891258033
CNC(=O)c1snnc1-c1ccccc1,[C][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.7703635844134956
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],0.195785834658516
NC1(c2ccc(-c3ncc4cnccc4c3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch2],0.03063208780859971
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],-1.133701827483312
NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1,[N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][N],1.0215545689080987
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],-1.5796169439780867
Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,[C][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][P],1.1619352537305276
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],0.18752814731602038
CN(C(=O)c1ccncc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0.526093328358349
C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O,[C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Branch1][C][N][=O],-0.20884084512377948
N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12,[N][#C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][N][=N][NH1][C][Ring2][Ring1][Ring2][=Ring1][Branch1],-0.4317984033711668
Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][NH1][C][=C][Branch2][Ring2][Ring1][C][=Ring1][Branch1][C][C@@][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][#C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][Ring1][N][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring2][Branch1][O][Ring1][N],-0.6217252122485708
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],-0.8199097084684707
COc1ccc(C(=O)N2CCCC2=O)cc1,[C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=C],-1.0180942046883703
Cc1ccc(-n2[nH]c(=O)c3cccnc32)cc1,[C][C][=C][C][=C][Branch1][P][N][NH1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S],-0.05194478561635863
O=C1CCOc2nc(C#CC3CCCCC3)ccc21,[O][=C][C][C][O][C][=N][C][Branch1][O][C][#C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C],0.9389776954831404
O=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl,[O][=C][Branch2][Ring2][Ring1][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][C][#C][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-1.563101569293095
Nc1ccc(N=Nc2ccccc2)c(N)n1,[N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C],0.872916196743174
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1,[C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][Ring1][C][=O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring1][P][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][O][C][Ring2][Ring1][N],-1.2575671376207493
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2],1.2692851891829737
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Branch1][S][S][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring1],1.062843005620578
CC(c1cc2ccccc2o1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O,[C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O],-0.05194478561635863
Cc1ccc(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,[C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1][C][=C][Ring1][=N][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],0.25358964605598705
CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,[C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][Ring2][Ring1][Branch2][=O],0.2618473333984827
O=S(=O)(Nc1ccccc1-c1ccccc1)c1ccccc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.483985060087865
Cc1cccc(NS(=O)(=O)c2cccc3nonc23)c1,[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][Ring1],0.6912470752082657
CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,[C][C][O][C][=C][C][=C][Branch2][Branch1][N][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][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][C][=O][C][=C][Ring2][Ring2][=Branch2],1.2692851891829737
CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1,[C][C][O][/N][=C][Branch1][N][\C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring2][Ring1][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][Branch2][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],-0.018914036246375294
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C],0.34442420682344105
CC(=O)Nc1cccc(Nc2nc(NC3CC3)n3ncc(C#N)c3n2)c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][N][C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][#C][=C][Ring2][Ring1][=Branch1],-0.05194478561635863
CNc1ccc2ncc(-c3cccc(O)c3)n2n1,[C][N][C][C][=C][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S],0.68298938786577
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],-2.1163666212403154
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1,[C][N][Branch2][Ring2][#C][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],0.25358964605598705
FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch2][Ring1][Ring1][C][O][C@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch2],1.1867083157580154
Nc1nc(NCc2ccccc2)nc2c1nc(O)n2Cc1ccccc1,[N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=C][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.2610275018404777
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OC2CCN(C)CC2)n1,[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][=N][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][=C],-0.2996754058912335
NC(=O)c1cccc(N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],-0.9520327059484038
COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,[C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][=C][Ring1][P][N],-0.0684601603013503
CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CC3)c2)N2CCN(CCOC)CC2)cc1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][N][C][C][N][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=N],0.15449739794603704
CC(C)c1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C,[C][C][Branch1][C][C][C][=N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C],0.38571264353592
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12,[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][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],1.0876160676480653
COC1CCN(C(=O)C2CCN(CCc3c(-c4cc(C)cc(C)c4)[nH]c4sc(C(C)(C)C(=O)N5C6CCC5CC6)cc34)CC2)CC1,[C][O][C][C][C][N][Branch2][=Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][N][Branch2][Branch1][=Branch2][C][C][C][=C][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][NH1][C][S][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][N][=Ring1][P][C][C][Ring2][Ring2][Ring2][C][C][Ring2][Ring2][N],1.5913349955403107
COc1ccc(-c2cncc(CNC3CCCC3)n2)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][N][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1],-0.018914036246375294
COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C],1.1867083157580154
O=C(c1c[nH]c(=O)c2ccccc12)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch2][Ring1][C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch2][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],1.1123891296755526
O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccccc1,[O][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],0.9307200081406447
Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C,[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][S][C][=C][Branch2][Ring1][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][Branch1][C][C][C],-0.9024865818934288
CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(O)nc(O)nc2c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][C][Ring2][Ring1][C][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.23361390715126698
Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc32)cc1,[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring2],1.2692851891829737
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,[C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],0.0058590257811120235
O=C(CCN1CCCCC1)Nc1ccc(-c2cccn3c(=O)cc(N4CCOCC4)nc23)c2sc3ccccc3c12,[O][=C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][=N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2],0.6086702017833073
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COc5ccon5)OC4=O)cc3F)cn2)n1,[C][N][N][=N][C][Branch2][Ring2][=N][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][#Branch2][C][O][C][C][=C][O][N][=Ring1][Branch1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][F][C][=N][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][#C],-0.7621058970709998
Cc1nc(CSc2nc(N[C@H](C)CO)c3sc(=O)[nH]c3n2)cs1,[C][C][=N][C][Branch2][Ring1][N][C][S][C][=N][C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][=C][S][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=N][Ring1][#C][=C][S][Ring2][Ring1][=Branch1],-0.3574792172887043
O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1,[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],0.6582163258382824
O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1,[O][=C][Branch1][C][O][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1],-1.1419595148258077
CCCc1nc2c(N)nc3ccccc3c2s1,[C][C][C][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][S][Ring1][=C],1.5913349955403107
O=C(Cn1cnc2ccccc21)c1ccc(Br)cc1,[O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],0.872916196743174
O=S(=O)(Nc1cccnc1)c1cccs1,[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],-1.3401440110457077
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12)C(=O)N1CCOCC1,[C][C@@H1][Branch2][Ring2][=N][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][#C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],0.5343510157008451
COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC,[C][O][C][=C][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Branch2][O][C],0.8811738840856697
Cc1nc(CSc2nc(N[C@H](C)CO)c3sc(N)nc3n2)cs1,[C][C][=N][C][Branch2][Ring1][N][C][S][C][=N][C][Branch1][Branch2][N][C@H1][Branch1][C][C][C][O][=C][S][C][Branch1][C][N][=N][C][Ring1][=Branch1][=N][Ring1][#C][=C][S][Ring2][Ring1][=Branch1],-0.3574792172887043
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,[N][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F],-1.5300708199231117
CNC1(C)C2CCC(C2)C1(C)C,[C][N][C][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][Branch1][C][C][C],-2.479704864310132
O=C(Cc1cccc2ccccc12)Nc1ccccc1,[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.43443893603289
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],1.4674696854028733
NC1(C(=O)NC(CCCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring2][C],-0.7125597730160248
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(O)=N1,[O][=C][C][N][Branch2][Ring1][O][N][=C][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][C][Branch1][C][O][=N][Ring2][Ring1][=Branch1],-0.6712713363035456
CN(C)c1nc(N(C)C)nc(N(C)C)n1,[C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N],0.22881658402849936
O=C(c1ccccc1)C(O)(CN1CCCCC1)c1ccccc1,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0298122562505947
c1ccc(-c2cc(NCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1,[C][=C][C][=C][Branch2][Ring2][P][C][=C][C][Branch2][Ring1][#C][N][C][C][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][S][C][=C][Ring2][Ring2][=Branch1],1.2279967524704944
O=C1CCCc2nc(C#Cc3ccccc3)ccc21,[O][=C][C][C][C][C][=N][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C],1.1289045043605443
COc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccco3)n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][S][C][Branch2][Ring1][#Branch2][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],0.9720084448531237
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCCC1,[C][C][Branch1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],0.2701050207409787
Cn1cncc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#C][=N][N][Ring2][Ring1][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],1.1289045043605443
O=C(c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1)N1CCCC1,[O][=C][Branch2][Branch1][#Branch2][C][=C][C][=C][Branch2][Ring2][=C][C][C][C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring2][C][N][C][C][C][C][Ring1][Branch1],0.1214666485760537
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1,[C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][=Branch1],1.6408811195952862
COc1cc2cc(-c3ccc(O)cc3O)nc(C)c2cc1OC,[C][O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=N][C][Branch1][C][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C],1.43443893603289
O=C1c2ccccc2CN1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],1.5995926828828064
CC(=O)Nc1nc(-c2cccs2)cs1,[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2],0.5013202663308617
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],-1.992501311102878
O=S(=O)(Nc1ncc(Cl)s1)c1cc(F)c(Oc2ccc(F)cc2-c2cn[nH]c2)cc1F,[O][=S][=Branch1][C][=O][Branch1][N][N][C][=N][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][F],0.44351645493339104
COc1ccc(N(C(=O)c2ccoc2Cl)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][O][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],0.1627550852885327
CC(C)(C)NC(=O)Nc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],0.765566261290728
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],-0.02717172358887131
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,[C][C][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],-0.6299828995910667
O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3CNc3ccccc3)cc2C1=O,[O][=C][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O],0.195785834658516
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][C][=C][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=C][Ring1][S],-1.3896901351006827
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],0.3526818941659367
Cn1c(=O)n(Cc2ccc(Br)cc2)c2ccccc21,[C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],0.5343510157008451
O=C(O)c1cncc(-c2cnc3[nH]c(C(=O)NC4CC4)cc3c2-n2ccc(C(F)(F)F)n2)c1,[O][=C][Branch1][C][O][C][=C][N][=C][C][Branch2][Ring2][O][C][=C][N][=C][NH1][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][Ring1][O][=C][Ring1][#C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][=C][Ring2][Ring1][=C],-2.5953124871050735
Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,[C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1],-1.5383285072656074
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCCCC3)c(Cc3ccccc3C(F)(F)F)sc21,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][=C],1.6326234322527897
O=C(Nc1nccs1)c1ccccc1,[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.2205588966860037
CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N,[C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N],0.526093328358349
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],-0.05194478561635863
O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCSCCc1ccccc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][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][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.32444846791872095
CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2=O)cc1,[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][=Ring1][O][C][=C][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=C],-0.13452165904131697
C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1,[C][#C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][=C][N][=C][N][=C][Ring1][P][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],-1.0263518920308663
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2ccc[n+]([O-])c2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.5639214008511
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][=N][C][Branch1][C][O][=C][Ring2][Ring1][C][C][=C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][C][O],0.48480489164587004
O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C],1.294058251210461
CC1(C)CC(=O)c2c(nc3ccccc3c2N)C1,[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][Ring1][P],0.6912470752082657
CNC1=Nc2ncccc2C(c2cc[nH]c2)=NC1c1cccs1,[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][=N][C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1],-0.3574792172887043
CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][Branch1][C][C][C][C][C][Ring2][Ring2][=Branch1],-0.4070253413436793
Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=N][O][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],-0.34096384260371265
NC(=O)c1sc(-c2ccsc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1,[N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][C][=Ring1][#Branch2][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],0.18752814731602038
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],-1.4557516338406493
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C2CCNCC2)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][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][Cl],-0.48134452742614164
O=C(COc1ccccc1O)NC1CCCC1,[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][C][C][Ring1][Branch1],0.1214666485760537
N=C(N)NC(=O)c1nc(Cl)c(NCc2ccncc2)nc1N,[N][=C][Branch1][C][N][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][N],-2.2072011820077697
O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1,[O][=C][C][O][C][Branch2][Ring2][O][C][C][N][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch2][C][N][Ring2][Ring1][=C][C][C][C][Ring1][Ring1],0.8894315714281658
CCN1CCOC(C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][C][N][C][C][O][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][=Branch2],-0.05194478561635863
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],0.27836270808347435
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1,[N][#C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=N],-0.46482915274114994
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],-0.5639214008511
CS(=O)(=O)c1ccc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)s1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][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][S][Ring2][Ring1][O],0.575639452413324
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCC4)n2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][#Branch1],0.6912470752082657
Nc1nc(O)c2ncn(COCCO)c2n1,[N][C][=N][C][Branch1][C][O][=C][N][=C][N][Branch1][=Branch1][C][O][C][C][O][C][Ring1][#Branch2][=N][Ring1][#C],-2.9586507301748894
Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl,[C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][C][=Ring2][Ring1][Ring1][Cl],0.68298938786577
COc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][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],-1.034609579373362
COc1ccc2c(c1)[nH]c1c(C)nccc12,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O],0.6086702017833073
CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12,[C][C][Branch1][C][C][O][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][=C][Ring2][Ring1][=C][Ring1][P],1.252769814497982
CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)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][O][N][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][Cl],-0.13452165904131697
Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=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],-0.24187159449376264
COc1ccccc1N1CCN(Cc2c(Br)c(=O)n(-c3ccccc3)n2C)CC1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][C][Ring2][Ring1][Branch1],0.27836270808347435
COc1cc(OC)c2nc(C)c3c(c2c1)N(c1ccc(O)cc1)CC3,[C][O][C][=C][C][Branch1][Ring1][O][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][#Branch1][C][Ring1][#Branch1][=C][Ring1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=C],-0.5474060261661083
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],-0.2170985324662753
CCN(C)C(=O)c1ccc([C@H](c2cccc(NC(=O)C3CCC3)c2)N2CCN(Cc3cccnc3)CC2)cc1,[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][C@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][Ring1][=N][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][P],0.9142046334556531
Cc1nn(-c2ccccc2)c(NS(=O)(=O)C2CCCCC2)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][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][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],-0.34096384260371265
c1ccc2c(c1)CCN(c1ccncc1)C2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N],-0.6299828995910667
CSc1ncccc1C(=O)NCc1ccc(C)cc1,[C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],0.4517741422758867
O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCOCC1,[O][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C][N][C][C][O][C][C][Ring1][=Branch1],-0.9602903932908996
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],-1.8768936883079363
N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCN(c2ccccc2)CC1,[N][#C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],0.11320896123355768
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],0.20404352200101203
C[C@H](CO)Nc1nc(SCc2ccco2)nc2[nH]c(=O)sc12,[C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#Branch2][S][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][NH1][C][=Branch1][C][=O][S][C][Ring1][P][=Ring1][=Branch1],0.03888977515109536
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12,[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][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],1.442696623375386
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,[C][O][C][=Branch1][C][=O][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][S][N][Ring1][Branch1][C],-0.9107442692359247
COc1ccc2c(C)nc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,[C][O][C][=C][C][=C][C][Branch1][C][C][=N][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][N][=C][Ring2][Ring1][S],-1.5465861946081032
COc1ccc(CNCc2ccc(-c3cc(C(N)=O)c(NC(N)=O)s3)cc2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O],0.31965114479595336
CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1,[C][C][N][C][C][N][Branch2][Branch1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][Ring1][P][=Ring1][=N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=Ring1][=Branch2][C][C][Ring2][Ring2][Branch2],0.7325355119207447
CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][/C][=C][/C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring2][Ring1][P],0.4104857055634077
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(Cc3ccccc3)CC2)CC1,[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][P][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][N],0.20404352200101203
Cn1cc[nH]c1=S,[C][N][C][=C][NH1][C][Ring1][Branch1][=S],-2.132881995925307
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],0.0058590257811120235
CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][N][C][C@H1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Cl],-0.6382405869335624
COc1cnc(-c2ccccn2)nc1N(C)c1ccccc1,[C][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5178356410158533
O=S1NC(Cc2ccc3ccccc3c2)=NO1,[O][=S][N][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][O][Ring1][S],-0.2583869691787543
CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccc(F)c(F)c3)[C@H](Cc3ccccc3)C2)c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring2][Branch1],-0.08497553498634197
CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12,[C][C][C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][Ring1][=C],0.3609395815084327
COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],0.27836270808347435
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1],0.2701050207409787
CN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1,[C][N][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P][C][C][Ring2][Ring1][#Branch1],-0.7125597730160248
CNc1ncc(C(=O)c2ccccc2)s1,[C][N][C][=N][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N],0.1627550852885327
Cc1ccc2c(c1)c([S+]([O-])c1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][S][C][C][=Branch1][C][=O][O],-1.7447706908280034
CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1cccnc1,[C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1],-0.7951366464409831
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(C)(C)C,[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][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],-1.042867266715858
Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1,[C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],-2.1493973706102985
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)NCc2ccccc2)c1=O)C(=O)C(F)(F)F,[C][C][Branch1][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],0.336166519480945
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],-1.373174760415691
C/N=C(\S)n1nc(-c2ccc(Cl)cc2)nc1N,[C][/N][=C][Branch1][C][\S][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][N],1.6161080575677984
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],0.11320896123355768
Cc1cc(=O)oc2cc3c(cc12)CCCN3,[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][N][Ring1][Branch2],0.44351645493339104
c1ccc2nc(C3=NCCN3)ccc2c1,[C][=C][C][=C][N][=C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][C][=C][C][Ring1][O][=C][Ring1][#C],-1.2905978869907326
CCCc1c(OCc2ccc(/C=C/c3nn[nH]n3)cc2)ccc(C(C)=O)c1O,[C][C][C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][/C][=C][/C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Branch2][O],0.9389776954831404
CSc1ccc(OCc2ccccc2)c(/C=C/c2ccc(C(=O)O)cn2)c1,[C][S][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][=Branch2],0.23707427137099538
CNc1c(Br)cnc2[nH]c(-c3ccc(OCCCN4CCOCC4)cc3)nc12,[C][N][C][=C][Branch1][C][Br][C][=N][C][NH1][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][=N][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][Branch1],0.6582163258382824
C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,[C][C@H1][Branch1][S][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],-1.034609579373362
Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCCCCc2ccncc2)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][Branch2][C][NH1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C][C][N][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][=Branch2],1.764746429732723
CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,[C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C@@H1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],-0.9685480806333955
Cc1c(Sc2ccc(Cl)cc2)c2cc(-c3ccccc3)ccc2n1CC(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][Ring2][Ring1][#Branch1][C][C][=Branch1][C][=O][O],1.2692851891829737
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cnccn4)CC3)c(F)c2)C(=O)O1,[C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][F][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch2],-0.5556637135086041
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],-1.1006710781133286
CCn1c(=O)c2c(=O)cc(O)oc2c2ccccc21,[C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][O][C][=Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],-0.852940457838454
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],-1.2905978869907326
NNc1nc2ccccc2[nH]c1=O,[N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O],-1.422720884470666
CCCC1CCCCC(N)=N1,[C][C][C][C][C][C][C][C][C][Branch1][C][N][=N][Ring1][Branch2],-0.8777135198659413
O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O,[O][=C][N][C][=C][C][Branch2][Ring1][P][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][N][O],-1.7695437528554907
Nc1scc2c(C(=O)NC3CC3)nn(-c3ccc(F)cc3)c(=O)c12,[N][C][S][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2],0.526093328358349
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],-0.02717172358887131
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,[C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],-1.6291630680330615
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CCN(CCO)CC3)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][Branch1][C][Cl][C][=C][C][=N][C][Branch1][#C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][Ring1][S],0.6334432638107951
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,[O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],-0.9602903932908996