lipo_test.csv

smiles,selfies,target
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][O][C@@H1][Branch1][C][O][C][N][C][C][C][O][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C],-1.8108321895679695
NC1=NN(c2cccc(C(F)(F)F)c2)CC1,[N][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][#C],0.31965114479595336
COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(C(=O)NCC3CCCC3)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][=C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][Ring2][Ring1][C],-0.1923254704387878
NC(=O)NC(=O)C(Nc1ccc2c(c1)CCC2)c1ccccc1,[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.9389776954831404
COc1ccc(-c2ccc3nc(N)sc3c2)cn1,[C][O][C][=C][C][=C][Branch1][P][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=N][Ring1][S],0.8564008220581824
Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc1ccccn1,[Cl][C][=C][C][Branch2][Ring1][O][N][C][=N][C][=N][C][NH1][N][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][P][=Ring1][=N][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1],0.58389713975582
Nc1ncc(-c2ccc(F)cc2)[nH]1,[N][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][N],-0.6382405869335624
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ncccc4s3)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][=N][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=N],-0.6299828995910667
O=c1[nH]cnc2scc(-c3cccs3)c12,[O][=C][NH1][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][=Ring1][#Branch2],0.01411671312360804
O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1,[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N],0.6912470752082657
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,[C][C][C][=C][Branch1][C][C][C][N][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#C][=O],-0.3574792172887043
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN1CCCCC1,[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][C][C][C][C][C][Ring1][=Branch1],0.29487808276846605
N#Cc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1],1.5995926828828064
Cn1cnc(-c2ccccc2)c1C#Cc1ccnc(N)n1,[C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][#C][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1],0.6417009511532907
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][C][Ring1][S][C],-0.4317984033711668
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCC3)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][=N][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P][=N][Ring2][Ring1][Branch2],1.3518620626079316
N#Cc1ccc(Nc2nccc(NC3CC3)n2)cc1,[N][#C][C][=C][C][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][C][=C][Ring1][P],0.6995047625507613
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C(=O)Cc2ccccc2)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][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],-0.6960443983310332
CN1CCOc2nc(C#Cc3ccccc3)ccc21,[C][N][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],1.3518620626079316
CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][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],1.054585318278082
NC1CCN(c2nccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2Cl)CC1,[N][C][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][Cl][C][C][Ring2][Ring1][O],-0.803394333783479
CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1,[C][C][C][C][N][C][=N][C][Branch1][C][N][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][N][=C][Ring1][N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2],-0.2170985324662753
CC#Cc1ccnc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1,[C][C][#C][C][=C][C][=N][C][Branch2][Branch1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C@@][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Ring1][#Branch2][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][=C][Ring2][Ring1][P],1.8473233031576817
Fc1ccc(-n2cc(C3CCNCC3)c3cc(Cl)ccc32)cc1,[F][C][=C][C][=C][Branch2][Ring1][O][N][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1],0.195785834658516
CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,[C][C][Branch1][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch2][#Branch1][O][C][N][C][C][N][Branch2][=Branch1][=C][C][=C][C][=C][Branch2][=Branch1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C@H1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#C][C][=C][Ring2][Ring2][O][C][C][Ring2][Ring2][P][C][Ring2][Branch1][S],-1.2575671376207493
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)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][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][Cl],-0.26664465652125013
Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CC4CCCO4)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][C][C][O][Ring1][Branch1][C][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1][N][Ring2][Ring1][O][C][Branch1][C][C][C],0.5426087030433406
NC1(c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)CCC1,[N][C][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][C][C][C][Ring2][Ring1][O],-0.46482915274114994
O=S(=O)(Nc1nc(-c2ccccc2)nn1Cc1ccccc1)c1ccccc1,[O][=S][=Branch1][C][=O][Branch2][Ring1][N][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][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.753848209728504
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3c[nH]c4ncccc34)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@H1][Branch1][C][O][C][O][Ring1][=Branch1][=C][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][=C],-0.10149090967133363
Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@][Branch1][C][O][C@@H1][Branch1][Branch1][C][Ring2][Ring1][Ring1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][Ring1][N],0.44351645493339104
COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2][=C][Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C],1.43443893603289
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][S][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O],-1.042867266715858
CC(=O)Nc1nc(N)n(-c2ccccc2)n1,[C][C][=Branch1][C][=O][N][C][N][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N],-1.951212874390399
O=C(O)c1cccnc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,[O][=C][Branch1][C][O][C][=C][C][=C][N][=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],-0.373994591973696
O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,[O][=C][C][N][C][C][=C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][=C][Ring1][N][N][Ring1][#C],-0.2501292818362585
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2C[C@@H]3C[C@H]2CN3)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][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][=C][C][=C][Ring1][=C][Cl],-0.5886944628785875
CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,[C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][O][C][N][C][=N][C][C][=Branch1][C][=O][N][=C][Branch1][C][N][NH1][C][=Ring1][Branch2][Ring1][O],-2.85955848206494
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,[C][C][O][C][=Branch1][C][=O][/C][=C][/C@H1][Branch1][#Branch2][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.526093328358349
CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,[C][C][Branch1][C][C][N][C][C][N][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],0.03888977515109536
O=C(NCc1ccnc2ccccc12)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1,[O][=C][Branch1][P][N][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][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],1.4179235613478984
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCOCC1,[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][C][C][O][C][C][Ring1][=Branch1],0.8481431347156864
C[C@@H](NC1=CC(=O)CC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C@@H1][Branch1][N][N][C][=C][C][=Branch1][C][=O][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],0.8564008220581824
Cn1c(N)nc(CCc2cccc(-c3ccccc3)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][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][C][Ring2][Ring1][Branch1][=O],1.3518620626079316
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,[C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][=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],-0.6299828995910667
CC[S+]([O-])c1ncccc1C1(O)CCN(CC23CC(c4ccccc42)c2ccccc23)CC1,[C][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][N][Branch2][Ring1][O][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][#Branch1],-0.13452165904131697
CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1,[C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=N][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],-0.48960221476863747
CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,[C][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][Ring1][=Branch1],0.5178356410158533
Cc1sc2ncnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C,[C][C][S][C][=N][C][=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][=C][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C],0.44351645493339104
CC(=O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O,[C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],0.8564008220581824
CNC1=Nc2ncccc2C(c2ccco2)=NC1c1cccs1,[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1],-0.2583869691787543
c1cc2c(cc1-c1cnc3n1CCC3)OCCO2,[C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][O][C][C][O][Ring1][S],0.13798202326104536
CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][S][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][=C][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][O][C][Ring2][Ring2][Branch2][=O],1.104131442333057
NC1(c2ccc(-c3ncc4cccnc4c3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=N][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],-0.3822522793161918
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,[C][C][C][=C][Branch1][C][C][NH1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C],-0.5143752767961249
NC1(c2ccc(-c3c(-c4ccccc4)ncc4nccn34)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][N][=C][C][=N][C][=C][N][Ring1][#C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2],-0.3822522793161918
c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1,[C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][C][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][N][Ring1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],0.8151123853457031
Cc1cc(N)c2cc(NC(=O)CCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,[C][C][=C][C][Branch1][C][N][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][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],-0.6382405869335624
Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,[O][C][=C][C][Branch1][C][O][=C][C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][P],-0.04368709827386298
O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NC1(c2ccccn2)CC1,[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][NH1][C][Ring1][N][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=Branch2],1.054585318278082
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)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@H1][Branch1][C][O][C][O][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],-0.018914036246375294
NC1(c2ccc(-c3c(-c4ccccc4)ccn4ncnc34)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][N][=C][N][=C][Ring1][#C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2],-0.3822522793161918
O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc(O)c2nc(O)sc12,[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][C][C][C][O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1],0.575639452413324
COc1cc(OC)nc(-n2ncc(Cl)c(Cl)c2=O)n1,[C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][S][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][=N][Ring1][P],-0.6299828995910667
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][C][Ring1][=N][=C][Ring1][P],1.3518620626079316
Cc1cc(Nc2ccccc2)n(CCC#N)n1,[C][C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][#N][N][=Ring1][S],0.11320896123355768
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CSc1ccncc1,[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][C][=N][C][=C][Ring1][=Branch1],0.5426087030433406
COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccc2)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][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],1.3188313132379483
O=C(N[C@H]1CN2CCC1CC2)c1ccc(-c2ccccn2)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][=N][Ring1][=Branch1][S][Ring1][O],-1.2080210135657745
CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][=C][O],1.054585318278082
COc1ccc(NC(=O)c2ccnc(N)n2)cc1,[C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][S],-0.3657369046312001
CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)cc2)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][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],1.43443893603289
c1ccc([C@H]2CN3CCSC3=N2)cc1,[C][=C][C][=C][Branch1][=N][C@H1][C][N][C][C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C],-1.1171864527983204
N#Cc1nc(NC2CCCC2)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],0.3526818941659367
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCCC3)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][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],1.5748196208553193
C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21,[C][C@@H1][C][=C][Branch2][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][Ring1][#Branch2][C][C@@H1][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Ring1][=C][Ring2][Ring1][=N],0.58389713975582
C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,[C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][C][Branch1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=N][C][=C][Ring1][P][Cl],1.1867083157580154
CCCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1,[C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1],0.8564008220581824
Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2CN3CCC2CC3)c1,[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][Branch1][P][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=Branch1][C][=O][O][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][=C][Ring2][Ring1][N],0.06366283717858305
NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccncc3)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][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][C][Ring2][Ring1][=Branch1][=Ring1][O],-1.1502172021683037
Cn1c(-c2ccncc2)cc2onc(-c3ccccc3)c2c1=O,[C][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring2][Ring1][Branch1][=O],0.36919726885092835
Cc1cc(C)c2c(N)c(C(=O)NC3CC3)sc2n1,[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][C][Ring1][N][=N][Ring1][P],0.30313577011096166
COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2],1.43443893603289
COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cccc(OC(F)(F)F)c4)C3)nc2c1,[C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring1][N][C@H1][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring2][Ring1][Ring1][=N][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],1.194966003100511
CC1(c2c(C(=O)NC3C4CC5CC(C4)CC3C5)cnn2-c2ccc(C(=O)O)cc2)CC1,[C][C][Branch2][Branch1][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][C][C][Ring2][Ring1][=C],-0.8694558325234455
O=[N+]([O-])c1ccc2c(c1)nc1n2CCCCC1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][C][C][C][Ring1][#Branch1],0.34442420682344105
NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12,[N][C][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][=N][Ring2][Ring1][N],-1.5383285072656074
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)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][Ring1][=C][C][=C][Ring2][Ring1][C][Ring1][=N],1.244512127155486
COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)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][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][Ring2][Ring1][C],-0.2996754058912335
CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1,[C][C][Branch1][C][C][N][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][O][C][C][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.7125597730160248
CCCc1c(OCc2cccc(NC(=O)c3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O,[C][C][C][C][=C][Branch2][Ring1][P][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][=N][O],-0.2170985324662753
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2],0.6086702017833073
O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12,[O][=S][=Branch1][C][=O][Branch1][S][C][C][C][O][C][C][S][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],0.4270010802483994
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],-1.0758980160858413
CC(C)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],1.1619352537305276
NC1=NC(c2ccco2)Nc2c(F)ccc(F)c21,[N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][P],-0.7951366464409831
Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)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][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C],0.8564008220581824
CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1,[C][C][C@@H1][Branch2][Ring2][Branch1][N][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.018914036246375294
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]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][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1],1.2692851891829737
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCOCCc3ccccc3)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][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][S][Ring2][Ring1][=N],0.3113934574534577
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3cc[nH]c23)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][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][Branch1],0.526093328358349
C[C@@H]1CN(c2ncc(F)cn2)CCN1c1ncc(OCc2ccncc2C#N)cn1,[C][C@@H1][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][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],1.0215545689080987
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)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][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1],-1.232794075593262
CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1,[C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][N][=C][Branch2][Ring1][Branch2][O][C][C][N][Branch1][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=N],0.6086702017833073
FC(F)(F)c1nnc2ccc(NCc3cccnc3)nn12,[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][P][Ring1][=C],-0.08497553498634197
COc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],0.6417009511532907
Cc1nc2nc(-c3cccnc3)nn2c(O)c1Cc1ccccc1,[C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][C][Branch1][C][O][=C][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5308906514811166
CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,[C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O],0.5178356410158533
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-1.41446319712817
C[C@H](Nc1ccc2ncn(-c3cc(C4CC4)[nH]n3)c2n1)c1ncc(F)cn1,[C][C@H1][Branch2][Ring1][#C][N][C][=C][C][=C][N][=C][N][Branch1][#C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][Ring1][=N][=N][Ring1][P][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],0.4765472043033744
COc1cc2c(NC(=O)Nc3c(Cl)cccc3Cl)ncnc2cc1OCC1CCN(C)CC1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][=C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.44351645493339104
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12,[C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][P][S][C][C][N][Branch1][Branch2][C][=N][C][C][S][Ring1][Branch1][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=C][Ring2][Ring1][O],-0.05194478561635863
O=C(CSc1ccncc1)Nc1ccc(C(=O)c2ccccc2)cc1,[O][=C][Branch1][O][C][S][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],1.1867083157580154
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],1.0215545689080987
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O],1.2858005638679655
O=C(NC1CCCCC1)c1cccnc1Sc1ccccc1,[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],0.6995047625507613
COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,[C][O][C][=C][Branch1][P][N][C][C][O][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Ring1][#Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][N][=Ring1][=N],-2.2980357427752236
O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1,[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch2][Ring2][Ring2][C][C][C][C][C][C][C][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][N][=Ring1][#Branch1][C][C][Ring2][Ring1][#C],-0.0023986615613836274
Cc1ccc(-n2c(C)cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)c2C)cc1,[C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][C][=C][Ring2][Ring1][#Branch2],0.27836270808347435
COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC,[C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C@@H1][Branch1][S][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][S][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],1.5500465588278316
Nc1ccc(S(=O)(=O)N2CCCC2)cc1,[N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C],-0.9768057679758914
CC1CCN(C(=O)c2scc3c2OCCO3)CC1,[C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][C][O][Ring1][=Branch1][C][C][Ring1][P],0.08017821186357435
FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1,[F][C][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C],0.7242778245782491
OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],0.0719205245210787
COc1cc(-c2c(F)ccc3c(N)c(C(=O)NC4CC4)nnc23)c(OC)nn1,[C][O][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][=N][Ring2][Ring1][#Branch2],0.48480489164587004
Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1,[N][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][Ring1][S][=N][Ring2][Ring1][Branch1],0.04714746249359138
CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1],-0.7951366464409831
CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1,[C][C][Branch1][C][C][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][N][=C][Ring1][N][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],-0.6960443983310332
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=C][C][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C],0.9389776954831404
N#Cc1nc(NC2CCOC2)c(N)c(N2CCOCC2)n1,[N][#C][C][=N][C][Branch1][=Branch2][N][C][C][C][O][C][Ring1][Branch1][=C][Branch1][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],-0.46482915274114994
COc1cc2c(Nc3ccc(F)cc3F)c(C(N)=O)cnc2cc1N1CCN(C)CC1,[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][C][Ring1][#Branch1],-0.34096384260371265
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1],0.526093328358349
NS(=O)(=O)c1ccc(CCNc2ccc3nnc(-c4ccccc4)n3n2)cc1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch2],0.022374400466103693
N=C(N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1,[N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N],-1.4887823832106326
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,[O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][#C],1.4757273727453695
CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1,[C][C][Branch1][C][C][C][N][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],-0.2170985324662753
CC(O)(C(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O)C(F)(F)F,[C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][Branch1][C][F][Branch1][C][F][F],0.6912470752082657
Nc1ncnc2sccc12,[N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],-0.803394333783479
CCN(CC)c1ccc(-c2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)cc1,[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=N][N][C][Branch1][=N][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][=N][S][Ring1][S][C][=C][Ring2][Ring1][=Branch1],0.9967815068806114
Cn1ncnc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,[C][N][N][=C][N][=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],1.3518620626079316
Cn1sc(NCc2ccccc2)nc1=O,[C][N][S][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=N][=O],-0.7951366464409831
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3c(s2)CCCC3)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][Branch1][P][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S],0.27836270808347435
CS(=O)(=O)c1ccccc1C(=O)NCC(O)CNC1CCN(Cc2ccc(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][Branch1][C][O][C][N][C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C],-0.7868789590984873
COc1ccc(C=NN=Cc2ccc(OC)c(OC)c2)cc1OC,[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C],1.005039194223107
COc1ccc(C(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][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],0.21230120934350769
CCN(CC)CCOc1ccc(N(C)C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1OC,[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch2][O][C],0.7985970106607113
N=C(N)Nc1cc(Cl)nc(-c2ccccc2)n1,[N][=C][Branch1][C][N][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N],-0.0023986615613836274
COc1ccc2c(c1)c(CC(=O)O)c(C)n2-c1ccnc2cc(Cl)ccc12,[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],-0.39876765400118347
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)Cc2ccccc2)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][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],-1.1171864527983204
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1,[C][O][C][=C][C][=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][N][=C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C][C][C][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2],-0.04368709827386298
CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccncc2)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][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],0.04714746249359138
O=C(Nc1ccccc1)c1cc2ccccc2o1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],1.054585318278082
Nc1ccccc1NC(=O)c1ccc(N2CCOCC2)cc1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],-0.7951366464409831
COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C,[C][O][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][/C][Ring1][=C][=C][\C][NH1][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C],0.31965114479595336
NC1(c2ccc(-c3ncc4ncccc4c3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][N][=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],-0.13452165904131697
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],0.58389713975582
Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3C[C@H]3CCCO3)nc12,[N][C][=N][C][=N][C][S][C][Branch2][Ring1][#Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C@H1][C][C][C][O][Ring1][Branch1][=N][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1],0.4022280182209117
COc1cc(-c2nn[nH]n2)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21,[C][O][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][C][=C][Ring1][O][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],0.44351645493339104
NC12CCC(c3ccccc3)(CC1)CC2,[N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][N][C][C][Ring1][=C],-1.5465861946081032
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,[C][N][C@H1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],0.8151123853457031
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCN(C)CC3)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][C][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2],0.36919726885092835
CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,[C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N],0.8233700726881991
Nc1n[nH]c(Nc2ccccc2)n1,[N][C][=N][NH1][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N],-0.9107442692359247
O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1,[O][=C][Branch1][S][N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][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],-0.6299828995910667
CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12,[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][NH1][C][=C][C][Ring2][Ring1][O][=Ring1][Branch1],0.36919726885092835
CCCSc1nc(NC[C@H]2CC[C@H](C(=O)O)CC2)ccc1C(=O)NC1CCCCC1,[C][C][C][S][C][=N][C][Branch2][Ring1][C][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][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],0.36919726885092835
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1,[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][S][N][=C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C][C][C][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2],0.6004125144408117
O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)cc1,[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],0.2618473333984827
Cc1cc(N)c2cc(NC(=O)CCCCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,[C][C][=C][C][Branch1][C][N][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][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][N][=N][Ring2][Ring1][P],-1.3484016983882035
N#Cc1cnn2c(N)cc(-c3cccs3)nc12,[N][#C][C][C][=N][N][C][Branch1][C][N][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#C][Ring1][N],0.11320896123355768
Oc1ccc(-c2ccc3cc(O)ccc3c2)cc1,[O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring1][P],1.5170158094578483
O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1,[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@@H1][C][=C][C@H1][Ring1][Branch2][C][Ring1][Branch1][C][=C][Ring2][Ring1][C],0.9224623207981487
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(N4CCCC4)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][#Branch1][C][=C][N][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][N][Ring1][=C][Ring1][O][=N][Ring2][Ring1][Branch1],1.104131442333057
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O,[C][C@][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][Ring1][S][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O],1.3518620626079316
Oc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1,[O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C],1.2692851891829737
CC(C)(C)c1cc(O)n2nc(N)nc2n1,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][O][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][N][=Ring1][O],-1.951212874390399
COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(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][N][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],-2.1163666212403154
Cc1cccc([C@H](C)c2c[nH]c(=S)[nH]2)c1C,[C][C][=C][C][=C][C][Branch1][#C][C@H1][Branch1][C][C][C][=C][NH1][C][=Branch1][C][=S][NH1][Ring1][=Branch1][=C][Ring1][=C][C],0.6086702017833073
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S],0.765566261290728
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(CN3CCOCC3)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][C][N][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],0.6912470752082657
Nc1ccccc1NC(=O)c1ccc(C2CCN(CCC(=O)Nc3ccccc3F)CC2)cc1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][N][Branch1][P][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],0.4930625789883657
O=C1NC(=O)/C(=C/c2cccc(Cl)c2N2CCNCC2)S1,[O][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Branch1][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring2],-1.224536388250766
C[C@@H](NC1=CC(=O)NCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1,[C][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][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],0.7077624498932573
Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1,[C][C][S][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][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],0.34442420682344105
Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1,[C][C][=C][C][=C][Branch2][Ring1][P][N][C][C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2],0.3774549561934244
O=C(Nc1nnn[nH]1)c1cc(Oc2ccccc2)c2ccccn2c1=O,[O][=C][Branch1][=Branch2][N][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][P][=O],-1.232794075593262
CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][S][C][C][=C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],1.1619352537305276
O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,[O][=C][Branch1][O][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][C][Branch1][C][F][Branch1][C][F][F],-0.852940457838454
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC1CCN(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][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][N],1.384892811977915
CCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1,[C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.3609395815084327
NS(=O)(=O)c1ccc(NCc2ccccc2)cc1,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],-0.3822522793161918
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring2][Branch2][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][S][S][Ring2][Ring2][Ring1],-0.14277934638381282
CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2,[C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1],-0.5556637135086041
O=c1c(O)cccc2cc(O)c(O)c(O)c12,[O][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][#C][Ring1][=Branch2],-0.10974859701382965
CCOc1ccc(Oc2ccc(S(=O)(=O)NC(=O)c3cccc(-c4ccc(Cl)c(Cl)c4)c3)cc2)cc1,[C][C][O][C][=C][C][=C][Branch2][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P],0.6417009511532907
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12,[C][C][C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][S][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl][C][=C][C][C][Branch1][Ring1][C][C][=N][O][C][Ring2][Ring1][O][=Ring1][#Branch1],1.4509543107178817
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C[C@@H]2CC[C@H]1N(CCc1ccccc1)C2)C1CCCCC1,[C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],-0.4317984033711668
O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CC1CC(F)(F)C1,[O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1],1.43443893603289
CC(CCc1cccc(OCc2ccc3ccccc3n2)c1)CC(=O)O,[C][C][Branch2][Ring1][=C][C][C][C][=C][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],0.195785834658516
Oc1ccc(-c2cnc3ccccc3n2)cc1,[O][C][=C][C][=C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S],0.9389776954831404
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCCC3)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][C][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],1.682169556307765
O=C(O)c1cc(-c2ccncc2)nc2ccc(F)cc12,[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][P][Ring1][#Branch1],-2.4466741149401487
CN1CCCC1c1cccnc1,[C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],-1.373174760415691
CNC(=O)c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1,[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=N][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][S][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][P],1.104131442333057
COC1(c2ccc(NC(=O)c3cc(=O)c4cc(F)cc(-c5c(C)nn(C)c5C)c4o3)cn2)CCOCC1,[C][O][C][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][#C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring1][#C][O][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=N][C][C][O][C][C][Ring2][Ring2][Ring1],0.674731700523274
CCCS(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1,[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch1],1.054585318278082
COc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=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][Ring2][Ring1][Branch2],0.4022280182209117
Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21,[C][N][C][=Branch1][C][=N][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],-0.44005609071366264
O=C(NC1CCCC1)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1,[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][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],1.8142925537876984
O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCCC1,[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][C][Ring1][Branch1],0.48480489164587004
COc1cc(N2CC[C@@H](N(C)C)C2)c2[nH]c(C(=O)Nc3ccc(N4CCOCC4)cc3)cc(=O)c2c1,[C][O][C][=C][C][Branch1][#C][N][C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][Branch2][=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][Ring2][C],0.44351645493339104
CC(C)c1ccccc1Nc1nc(SCc2cccs2)n[nH]1,[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][#Branch2][S][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][N],1.6904272436502608
COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1,[C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][C][Ring1][N][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],-0.5061175894536292
Fc1cc(F)cc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1,[F][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring2][O][C][C][=C][Branch2][Ring1][S][N][Branch1][=N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][N][=Ring2][Ring1][#Branch2][=C][Ring2][Ring1][P],1.384892811977915
CC(=O)Nc1ccc2c(c1)N(c1cc(NC3CC3)n3ncc(C#N)c3n1)CC2,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][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][C][Ring2][Ring1][Branch1],0.9389776954831404
Cc1nnc(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12,[C][C][=N][N][=C][Branch1][C][C][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring2][C][Ring2][Ring1][=N],-0.1923254704387878
NC(=O)Nc1sc(-c2ccc(CNC3CCCC3)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],-0.7786212717559915
CC(=O)Nc1ccc2ccn(-c3cc(NC4COC4)n4ncc(C#N)c4n3)c2c1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][O][C][C][=C][Branch1][Branch2][N][C][C][O][C][Ring1][Ring2][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],0.06366283717858305
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][N][C][C][C][C][C][Ring1][=Branch1],1.5995926828828064
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,[C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][/C][=Branch1][=Branch2][=N][\O][C][O][C][C][O][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Ring2][Branch1][=Branch1][Branch1][C][C][O],-0.2996754058912335
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCCC4)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][=C][C][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N],-2.0172743731303653
CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cncc(Br)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][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][C][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch1],1.0215545689080987
COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],0.6086702017833073
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3oc4ccccc4c3C2)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][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N][C][C][Ring2][Ring1][O],0.6995047625507613
[O-]c1c2c(nn1-c1ccc(Cl)cc1)c1ccccc1c[n+]2Cc1ccccc1,[O-1][C][=C][C][=Branch1][S][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N+1][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9299001765826398
CC(C)(C)c1cc2nc3c(c(O)n2n1)CN(Cc1ccccc1)C3=O,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][O][=C][Branch1][C][O][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O],-0.2170985324662753
O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccsc4)c3)cccc12,[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][Ring2][Ring1][O][Ring1][P],1.682169556307765
CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)sc2c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=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][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],-0.5556637135086041
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCc2ccccc2)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][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.1180062843563253
NC(=O)Nc1sc(-c2ccc(OCCN3CCCCC3)cc2)cc1C(N)=O,[N][C][=Branch1][C][=O][N][C][S][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][=Ring2][Ring1][Ring2][C][Branch1][C][N][=O],-0.7951366464409831
O=C(c1scc2c1CCCC2)N1CCCCC1,[O][=C][Branch1][=C][C][S][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],0.8233700726881991
COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,[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][=N][Ring2][Ring1][#C],-1.1006710781133286
CC(=O)c1ncccc1NC(=O)[C@H]1CC[C@H](N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1,[C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][C],0.6995047625507613
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,[O][=C][N][Branch2][Ring1][=Branch2][C][C][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][N][Ring2][Ring1][=Branch2][Ring1][=Branch1],0.41874339290590334
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CN2CCOCC2)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][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.13452165904131697
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],0.773823948633224
CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,[C][C][Branch1][C][C][Branch1][C][F][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][Branch1][Ring1][C][#N][C][C][Ring1][Branch1],0.6086702017833073
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)n1c(=O)[nH]c2ccccc21,[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][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],1.8968694272126563
C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,[C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][#C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][O],-0.10974859701382965
Cc1c(Sc2ccc(Cl)cc2)c2c(Cl)nccc2n1CC(=O)O,[C][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][N][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][O],-1.0263518920308663
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(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][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1],-0.423540716028671
O=C(c1ccc(Cl)cc1)C1CCN(C(=O)C2CC2)CC1,[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O],0.46003182961838274
O=C(O)c1ccccc1Cn1nnc(-c2cccc(OCc3ccc4ccccc4n3)c2)n1,[O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=N][C][Branch2][Ring1][N][C][=C][C][=C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1],-0.05194478561635863
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,[C][C][=C][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][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][C][=N][Ring2][Ring1][=C],-1.5300708199231117
CC(C)Oc1cc(-n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1,[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][P][N][C][=N][C][=C][N][=C][Branch1][P][N][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][N][=C][Ring1][S][Ring2][Ring1][Ring1][=N][NH1][Ring2][Ring1][Branch2],0.20404352200101203
C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1,[C][C@@][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N][F][C][C][S][C][Branch1][C][N][=N][Ring2][Ring1][Branch1],-1.1254441401408162
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCc3ccccc3)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][=C][Ring1][=Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],-0.2170985324662753
c1ccc(-c2nnc(-c3ccccc3)s2)cc1,[C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring1][P],1.682169556307765
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ncccn2)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][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],-0.02717172358887131
Nc1nc(OCc2nccs2)nc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O,[N][C][=N][C][Branch1][#Branch2][O][C][C][=N][C][=C][S][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],-1.3979478224431785
CCCN[C@H]1CCc2nc(N)sc2C1,[C][C][C][N][C@H1][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][Ring1][#Branch2],0.8151123853457031
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(O[C@H]2CCCNC2)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@H1][C][C][C][N][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][Cl],0.01411671312360804
Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O,[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][O][=C][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=Branch2][O],1.0876160676480653
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1,[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],0.7077624498932573
Cc1cc(C)c(CNC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c(O)n1,[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][Ring2][Ring1][O],1.3518620626079316
CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(N2CCOCC2)c1,[C][C][Branch1][C][C][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][N][Ring2][Ring1][Ring1][C][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N],1.294058251210461
CCOC(=O)C1(c2cccc(O)c2)CCCN(CC2CC2)C1,[C][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][P],-0.22535621980877116
Cn1c(-c2ccc(O)nc2)nc2ccccc21,[C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],-0.7951366464409831
CC(C)Oc1cc(OCCc2cccnc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1,[C][C][Branch1][C][C][O][C][=C][C][Branch1][N][O][C][C][C][=C][C][=C][N][=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][O],-1.1171864527983204
Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccc2F)c1N,[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][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][N],0.3609395815084327
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)o2)cc1,[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],1.43443893603289
C[C@@H]1CN(c2noc(C3CC3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1,[C][C@@H1][C][N][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=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],0.773823948633224
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cnc3[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][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1],-0.20058315778128363
c1ccc(CNCCNCc2ccccc2)cc1,[C][=C][C][=C][Branch1][#C][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],-1.183247951538287
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],-0.31619078057622513
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCCC1,[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][C][C][C][C][Ring1][Branch1],0.44351645493339104
O=C1CCOc2nc(/C=C/c3ccccc3)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],0.8564008220581824
CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,[C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=C][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][Ring2][Ring1][=C],1.0958737549905613
CC1C(=O)Nc2ccccc2N1C(=O)c1ccccc1,[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.04368709827386298
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[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][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],0.6499586384957867
NC1(C(=O)NC(c2ccc(Cl)cc2)C2CC2)CCN(c2ncnc3[nH]ccc23)CC1,[N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][=N],1.0215545689080987
CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc2c1c(=O)n(C)c(=O)n2CC(C)C,[C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][S][C][N][C][Branch1][C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][S][C][=C][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Branch1][C][C][C],0.05540514983608703
CN1CCN(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cn2)CC1,[C][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][=N][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N],0.1627550852885327
Nc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C(=O)Nc1cccnc1,[N][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],0.5508663903858367
CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,[C][C][O][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#C][=O],-1.951212874390399
CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[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][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],1.7069426183352527
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,[N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring1][#C],-0.6464982742760583
O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)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][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][O][Ring2][Ring1][Ring2],1.2858005638679655
Fc1ccc(CN2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1,[F][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][C][=N][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],0.526093328358349
CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,[C][C][C@@H1][Branch2][Ring2][Branch1][N][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1],0.12972433591854934
COc1ccc(C(=O)NCc2cn(-c3cc(C)nc4ccc(OC)cc34)nn2)cc1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][N],1.104131442333057
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],-0.8281673958109664
CC(C)C(=O)Nc1nc(-c2ccccn2)cc2ccccc12,[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],0.44351645493339104
COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(=O)O)s3)c2cc1OC,[C][O][C][=C][C][N][=C][N][Branch2][Ring2][Branch1][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][Ring2][Ring1][Ring2][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C],-1.0924133907708329
CC1CN(C(=O)c2ccccc2)c2ccccc2NC1=O,[C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring1][=O],-0.3574792172887043
C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,[C][C@@][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][C][C][N][Ring1][#C][C][N][=C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][=C][C][=C][N][Ring1][Branch1][N][=Ring2][Ring1][C],0.8233700726881991
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1,[C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring2][=Branch1][C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],-0.993321142660883
COc1ccccc1-c1nnc(N)[nH]1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][C][N][NH1][Ring1][=Branch1],-1.034609579373362
CN1CCN2c3ncccc3Cc3ccccc3C2C1,[C][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1],0.5426087030433406
O=C1CCOc2nc(C#CC3CCCC3)ccc21,[O][=C][C][C][O][C][=N][C][Branch1][#Branch2][C][#C][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][Ring1][P],0.6912470752082657
Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1,[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][C],1.5170158094578483
NC(=O)N1c2ccccc2CC(=O)c2ccccc21,[N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],-0.7290751477010164
CC1CC(=O)Nc2ccccc2N1,[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N],-1.323628636360716
Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1ccccc1,[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0711006929630738
COc1ccc(-c2cc(Nc3ccn(C)n3)n3ncc(C#N)c3n2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][=C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],0.6664740131807784
O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cnccc5c4)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][=N][C][=C][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],0.955493070168132
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,[N][#C][C][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][=C][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][Ring1][=C],0.31965114479595336
CC(C)C(NC(=O)Cn1c(-c2cccnc2)ccc(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][=C][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],0.7325355119207447
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1,[O][=C][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],0.9389776954831404
CSCCC(NC(=O)c1sccc1Cl)c1nc2ccccc2[nH]1,[C][S][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Cl][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1.2610275018404777
NC1(c2ccc(-c3nn4cccc4cc3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][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],0.9389776954831404
O=c1[nH]c2cc(Cl)ccc2o1,[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],-0.0023986615613836274
O=C1CCOc2nc(CCc3ccccc3)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],0.27836270808347435
CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],0.195785834658516
COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,[C][O][C][=C][C][=C][N][=C][C][Branch1][C][F][=C][Branch2][Ring1][P][C][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][C][C][Ring2][Ring1][O][=N][Ring2][Ring1][#C],-0.5804367755360916
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,[O][=C][N][=C][N][N][=C][Branch1][=C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],0.4765472043033744
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCOC2)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][Ring1][Branch1][C][=C][Ring2][Ring1][=C],-1.1419595148258077
O=c1[nH]cnc2[nH]ncc12,[O][=C][NH1][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],-2.132881995925307
Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring2][Ring1][C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=C][=O],1.145419879045536
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C],0.2205588966860037
Cc1nnsc1C(=O)Nc1ccccc1,[C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.9850634553183871
O=C(COc1ccccc1)N1CCOCC1,[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],-1.1667325768532952
Cc1cc(C)c2c(n1)sc1c(N3CCN(C)CC3)ncnc12,[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=N][Ring1][P],0.8564008220581824
COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C@H1][Branch1][C][O][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][O][C],-0.3822522793161918
O=C(Nc1nc2c(=O)[nH]cnc2s1)c1ccccc1,[O][=C][Branch2][Ring1][C][N][C][=N][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.184067783096292
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,[C][C][C][C][Branch2][Ring1][Branch1][C][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],0.7077624498932573
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,[C][C][C][C][C][=N][C][=C][Branch2][Ring1][C][/C][=C][Branch1][=Branch2][\C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O][N][Ring1][S][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2],-2.5292509883651064
O=c1[nH]n(C(c2ccncc2)C2CC2)c(=O)c2c(O)c3ccc(Cl)cc3nc12,[O][=C][NH1][N][Branch1][P][C][Branch1][=Branch2][C][=C][C][=N][C][=C][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],-1.2080210135657745
CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12,[C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][S][N][C@H1][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P][=N][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1],0.7985970106607113
COc1ccccc1C(C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][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][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C],1.1619352537305276
Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccc(C(=O)NC4CC4)cc3)CC2)cc1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],0.1214666485760537
c1ccc(-c2ccc(COc3ccc4c(c3)CCC(CCN3CCCCC3)C4)cc2)cc1,[C][=C][C][=C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S],0.9389776954831404
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)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][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][=C],0.15449739794603704
O=C(NCCSCc1ccccc1)c1ccccc1,[O][=C][Branch1][=C][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.9389776954831404
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)c2ccccc2)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][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1],-1.1089287654558246
CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C,[C][C][C][C][C][C][C@H1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][#Branch1][C],0.8564008220581824
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(N(C)C2CCN(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][S][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][#C],-0.2996754058912335
Cc1ccc2c(n1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,[C][C][=C][C][=C][C][=Branch1][Ring2][=N][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],-1.4970400705531284
N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1,[N][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1],-0.852940457838454
O=C(NCC1CCCCCC1)c1cc(-c2cccnc2N2CCC(C(=O)O)CC2)ccc1Cl,[O][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Branch1][Cl],0.30313577011096166
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3cccc4ncccc34)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][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=Ring2][Ring1][Branch2][Ring2][Ring1][#C],-0.15103703372630864
O=c1[nH]n(Cc2ccccn2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12,[O][=C][NH1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][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],-0.8777135198659413
CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,[C][N][C][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][Branch1],0.1627550852885327
Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,[Cl][C][=C][C][=C][C][Branch2][Ring1][O][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][Cl],1.2032236904430071
O=C(O)COc1ccc(Cl)cc1CN1CCCN(S(=O)(=O)Cc2ccccc2)CC1,[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P],-0.9520327059484038
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,[C][C][=C][C][=C][C][Branch2][Ring2][Ring2][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][=C][Ring2][Ring1][O],1.013296881565603
C[C@@H](NCc1ccccc1-c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1,[C][C@@H1][Branch2][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.09669358654856601
Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][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][Ring2][Ring1][#Branch2][Ring1][=Branch1],1.4261812486903944
Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,[C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P],-0.423540716028671
O=C(Nc1ccc(F)cc1)c1cccnc1Oc1ccccc1,[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8481431347156864
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC2CCNCC2)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][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][Cl],-0.5556637135086041
C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1,[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][C][C][C][N][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],-0.5474060261661083
NC1(c2ccc(-c3ncc4ccncc4c3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][N][=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
Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCN(CC(=O)N(C)C)CC2)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Branch1][=N][C][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][=Ring1][P][C][=Ring2][Ring1][Ring2][C][C][N][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring2][=Branch2],1.624365744910294
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,[C][C][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1],0.1214666485760537
CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,[C][C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][#C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2],0.28662039542597
CC(=O)Nc1nc(C)c(-c2cnc(F)c(NS(=O)(=O)c3sc(C)nc3C)c2)s1,[C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=C][N][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch2],-1.3318863237032117
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1,[C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][C][=N][C][=N][Ring1][Branch1],0.8564008220581824
COc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch1],1.1206468170180488
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N1CCOCC1,[C][C@@H1][Branch2][Ring2][=C][O][C][=C][C][=C][C][=N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],0.5426087030433406
CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1,[C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C],-0.5061175894536292
FC(F)(F)c1nnc2ccc(N3CCCCC3)nn12,[F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N],0.6912470752082657
O=C(Oc1ccccc1)N1CCOCC1,[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],-0.7125597730160248
O=C(NCC1CCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl,[O][=C][Branch1][O][N][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],-0.7455905223860081
Cc1nc(Cl)c(Cl)n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C,[C][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][Ring1][#Branch1][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
CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,[C][C][C][C][C][=C][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][P][C][Ring1][#C][=Ring1][#Branch2],-1.1749902641957912
COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1,[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Branch2][O][C][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C],0.7820816359757197
NC(=O)c1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1,[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2],-0.3822522793161918
Clc1ccccc1-c1cnn[nH]1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=N][NH1][Ring1][Branch1],0.4270010802483994
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C(CO)CO)ccc12,[O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][Branch1][Ring1][C][O][C][O][C][=C][C][Ring1][S][=Ring1][N],0.3774549561934244
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3CNCCc3ccccc3F)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][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P],-0.48134452742614164
O=C(COCc1cscn1)N1CCN(c2ccc(Cl)cc2Cl)CC1,[O][=C][Branch1][O][C][O][C][C][=C][S][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],0.7490508866057364
Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,[O][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=C][Ring1][S][C][S][C][C][Ring1][=Branch1],0.7490508866057364
O=c1cc(N2CCOCC2)oc2cc(O)ccc12,[O][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1],-0.9602903932908996
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O,[C][O][C][/C][=C][/O][C][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring1][N][=O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring2][=N][C][C][Ring2][Ring2][Ring1][=O],-1.2080210135657745
Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,[N][C][=N][N][=C][Branch2][Ring1][=N][C][C][S][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][S][Ring2][Ring1][=Branch2],-0.13452165904131697
O=[N+]([O-])c1ccc2c(c1)N(c1cccc[n+]1[O-])CC(C(F)F)(C(F)F)O2,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1][C][C][Branch1][=Branch1][C][Branch1][C][F][F][Branch1][=Branch1][C][Branch1][C][F][F][O][Ring2][Ring1][Ring2],0.8564008220581824
[O-][S+](c1ccccc1)c1ccc2nnnn2n1,[O-1][S+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2],-1.133701827483312
O=c1ccoc2cc(OCc3ccccc3)ccc12,[O][=C][C][=C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring1][=C],0.963750757510628
Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C,[C][N][N][=C][N][=C][Ring1][Branch1][C][O][C][=N][N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][N][=C][Ring1][=N][C][=C][Ring1][P][C][Branch1][C][C][Branch1][C][C][C],0.195785834658516
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,[C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1],0.7573085739482324
N#Cc1nc(NC2CC3CCC2C3)c(N)c(N2CCOCC2)n1,[N][#C][C][=N][C][Branch1][=N][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Branch1][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1],1.1289045043605443
N=C(N)NC(=O)c1nc(Cl)c(NCc2ccccn2)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][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][#C][N],-2.2484896187202486
CN(C(=O)C1CCC1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,[C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][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],0.8564008220581824
CC(c1ccccc1)C(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1,[C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],1.9133848018976485
NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,[N][C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][C][=C][N][C][=Branch1][C][=O][NH1][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C][C][C][Ring2][Ring1][=C],0.27836270808347435
CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1,[C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=N][N][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][S],-0.8694558325234455
Nc1c2c(nc3ccc(Br)cc13)N(c1ccccc1)CC2,[N][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],0.7903393233182157
O=C(Oc1ccccc1O)c1cccc2ccccc12,[O][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.8473233031576817
N#Cc1cccc(OC[C@@H](O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1,[N][#C][C][=C][C][=C][C][Branch2][Ring2][C][O][C][C@@H1][Branch1][C][O][C][N][C][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][Ring2][Ring1][O],0.765566261290728
c1ccc(N2CC3COc4ccccc4C3=N2)cc1,[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1],1.7482310550477318
COc1ccc(Cc2c(N)n[nH]c2N)cc1,[C][O][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][=N][NH1][C][=Ring1][=Branch1][N][C][=C][Ring1][=C],-1.6209053806905658
C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1,[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][C][C][=C][N][=C][Branch1][=N][N][C][C][C][C][N][Branch1][Ring1][C][C][C][C][N][=C][Ring1][S][Ring2][Ring1][P][=C][Ring2][Ring2][Branch2],-0.10149090967133363
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,[C][C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O],0.03063208780859971
CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,[C][C][N][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Ring2][Ring2][Ring2],1.2692851891829737
COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,[C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Branch1][O],-0.423540716028671
Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1,[C][C][C][=C][Branch2][Ring1][#Branch2][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][Branch2][C][=N][C][C][O][Ring1][Branch1][C][=C][Ring1][N][Cl][O][N][=Ring2][Ring1][=Branch1],1.2858005638679655
CNCCCC12CCC(c3ccccc31)c1ccccc12,[C][N][C][C][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],-1.0511249540583536
COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)c1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][S][N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],0.3609395815084327
CC1(c2nc(N3CCOCC3)ncc2C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CC1,[C][C][Branch2][Ring2][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][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][C][C][Ring2][Ring1][=N],-0.13452165904131697
C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[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][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][Ring1][S][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],0.25358964605598705
Cc1cc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C)cn1,[C][C][=C][C][Branch2][Ring2][#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][=C][Branch1][C][C][C][=N][Ring2][Ring1][=N],-0.6052098375635792
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CC3CNCC(C2)O3)ccc1Cl,[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][Branch1][P][C][N][C][C][C][N][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1][=C][C][=C][Ring1][S][Cl],-0.5061175894536292
O=C1CCOc2cc(COc3ccccc3)ccc21,[O][=C][C][C][O][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C],0.6912470752082657
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCC1,[C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][C][C][Ring1][Branch1],0.7985970106607113
CO[C@H]1CC[C@]2(CC1)Cc1ccc(OCC(C)C)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][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][Ring1][S][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch1],1.0215545689080987
O=C(COc1ccccc1)c1ccccc1,[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.58389713975582
Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],0.44351645493339104
O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1,[O][=C][Branch1][=C][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.803394333783479
N#Cc1c(-c2ccccc2)nc(SCCc2ccccc2)[nH]c1=O,[N][#C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][N][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring2][Ring1][Branch1][=O],-0.373994591973696
c1ccc(Nc2cc(Nc3ccccc3)[nH]n2)cc1,[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][N][C][=C][Ring2][Ring1][Ring1],1.3518620626079316
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1,[C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=C],-0.13452165904131697
COc1ccccc1Cn1c(C)nc2ccccc21,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],1.0793583803055697
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3cccc4ccccc34)c2s1,[O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][N][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P],0.09669358654856601
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,[C][C][Branch1][C][C][C][=C][C][=C][O][C][=N][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1],-0.8777135198659413
COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1,[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][Branch1][#C][C@H1][C][C][C@H1][Branch1][Branch1][O][C][C][O][C][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][=O][C][=N][Ring2][Ring1][=N],0.03063208780859971
N#CN=C(N)c1sc(Nc2ccccc2)nc1N,[N][#C][N][=C][Branch1][C][N][C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][N][N],0.6169278891258033
O=C1Nc2ccccc2B(O)N1c1ccccc1,[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][B][Branch1][C][O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6299828995910667
COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1,[C][O][C][=C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][#C][C][C][N][C][C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][S][Ring1][#Branch1][C][C][Ring1][P][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],0.31965114479595336
Cn1cncc1-c1c2c(=O)n(CC3CC3)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][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][S][=N][N][Ring2][Ring1][Ring1][C][C][=C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1],1.7895194917602106
Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=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],-0.08497553498634197
CS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cccc4[nH]ccc34)n2)CC1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring2][=Branch2][C][=C][C][Branch1][#C][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][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],0.3609395815084327
CNC1=Nc2ncccc2C(c2ncco2)=NC1c1cccs1,[C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=N][C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1],-0.8446827704959582
c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1,[C][=C][C][=C][Branch2][Branch1][Branch1][C][=C][C][Branch2][Ring2][Ring1][N][C][C][C][C][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][Ring2][Ring2][C][=C][Ring2][Ring2][#Branch2],0.08843589920607037
O=C(CCCc1ccncc1)N1CCN(c2ccc(Cl)cc2Cl)CC1,[O][=C][Branch1][N][C][C][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],1.4592119980603777
COc1cc(-n2nnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CC[C@@H](O)C1,[C][O][C][=C][C][Branch2][Ring1][N][N][N][=N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=Ring1][N][C][Ring1][S][=O][=C][C][=C][Ring2][Ring1][#Branch1][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1],0.8151123853457031
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,[C][C][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C],1.3270890005804443
CCCSc1ncccc1C(=O)N1CCCC1c1ccncc1,[C][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],-0.17581009575379614
Oc1ncnc2scc(-c3ccsc3)c12,[O][C][=N][C][=N][C][S][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C][=Ring1][#Branch2],0.0719205245210787
OC1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2,[O][C][Branch2][Ring1][Branch1][C][#C][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][Ring2][C][C][Ring1][=Branch1],0.8068546980032074