Datasets:
zpn
/
bace_regression

Dataset card Viewer Files Community
smiles
stringlengths
19
139
selfies
stringlengths
66
555
target
float64
-2.88
2.31
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(OC(C)C)c3)C2O)cc(F)c1N)C(F)(F)F
[C][O][C][C][Branch2][Branch1][Branch1][O][C][=C][C][Branch2][Ring2][Ring2][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][NH2+1][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][N][C][Branch1][C][F][Branch1][C][F][F]
0.502544
COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(OC(F)(F)F)c3)C2O)cc(F)c1N)C(F)(F)F
[C][O][C][C][Branch2][Branch1][Branch2][O][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring2][Ring1][Ring2][O][=C][C][Branch1][C][F][=C][Ring2][Ring1][=N][N][C][Branch1][C][F][Branch1][C][F][F]
0.187914
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(O)c(N)c(F)c3)C2O)c1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][NH2+1][C][C][S][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring1][P][O][=C][Ring2][Ring1][#Branch2]
-0.107904
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2]
1.56257
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
[C][C][N][C][=C][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][#Branch2]
1.338793
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1OC
[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2][O][C]
0.984114
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1C
[C][C][N][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2][C]
0.904978
CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
[C][C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2]
0.878058
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N3CCCCS3(=O)=O)c2)c1
[C][O][C][=C][C][=C][C][Branch2][Branch1][=C][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][/C][Branch1][C][C][=N][\O][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][C][=C][Ring2][Ring2][#Branch2]
0.742881
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N3CCCCS3(=O)=O)c2)c1
[C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][P][=C][Ring2][Ring2][=Branch2]
0.702973
CO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
[C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2]
0.641619
COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1
[C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][=C][Ring2][Ring2][=Branch1]
0.527713
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N3CCCCS3(=O)=O)c2)c1
[C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][P][=C][Ring2][Ring2][=Branch2]
0.464518
C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
[C][=C][C][O][/N][=C][Branch1][C][/C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring2][Branch2]
0.396812
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N3CCCCS3(=O)=O)c2)c1
[C][O][C][=C][C][=C][C][Branch2][=Branch1][Ring2][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][/C][Branch1][C][C][=N][\O][C][C][Branch1][C][C][C][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring2][=C]
-0.038895
CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
[C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2]
1.173876
CCCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
[C][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2]
1.173876
CC(C)CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
[C][C][Branch1][C][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2]
1.022139
CC(C)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
[C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2]
0.950099
CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][O][N][=C][Ring2][Ring1][=C][N]
0.950099
CCC(CC)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
[C][C][C][Branch1][Ring1][C][C][C][N][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2]
0.950099
CCn1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
[C][C][N][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=N][Ring2][Ring1][O]
0.819197
CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CC(F)(F)F)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][=N][N]
0.819197
CC(C)n1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
[C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=N][Ring2][Ring1][O]
0.726321
CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCF)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch1][=N][C][C][=N][N][Branch1][Ring2][C][C][F][C][=Ring1][Branch2][N][=C][Ring2][Ring1][O][N]
0.654281
CCn1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1
[C][C][N][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2]
-0.530125
CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1
[C][C][C][O][C@H1][C][NH2+1][C@@H1][Branch2][Branch1][P][C@@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=N][=O][C][Ring2][Ring2][O]
1.808622
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O
[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][Ring1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring2][#Branch1][=O]
1.954871
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(NC(C)=O)(C(C)CC)C2=O)C1
[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][P][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][Branch1][#Branch1][C][Branch1][C][C][C][C][C][Ring1][=N][=O][C][Ring2][Ring2][O]
1.60877
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(O)CCC)C2=O)C1
[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][Branch1][C][O][C][C][C][C][Ring1][#Branch2][=O][C][Ring2][Ring2][Branch2]
1.41763
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)C1
[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][=Branch2][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][Ring2][Ring2][#Branch1]
1.355353
CCCC(O)C1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O
[C][C][C][C][Branch1][C][O][C][C][C][N][Branch2][Branch1][Ring1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring2][Ring1][=O]
1.022139
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCCC)C[NH2+]2)C1=O
[C][C][C][C][C][C][C][N][Branch2][Branch1][=Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][Branch1][O][C][C][C][C][NH2+1][Ring1][=Branch2][C][Ring2][Ring2][=Branch1][=O]
0.966658
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)C1
[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][Branch2][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][Ring2][Ring2][=Branch1]
0.934347
CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(COC)C2=O)C1
[C][C][C][O][C][C][NH2+1][C][Branch2][Branch1][=Branch1][C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Ring2][C][O][C][C][Ring1][Branch2][=O][C][Ring2][Ring2][=Branch1]
0.904978
CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O
[C][C][C][C][C][C][C][N][Branch2][Branch1][Ring1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][O][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring2][Ring1][=O]
0.878058
CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC([NH3+])C[NH2+]2)C1=O
[C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][N][Branch2][Branch1][Ring1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][Branch1][C][NH3+1][C][NH2+1][Ring1][=Branch1][C][Ring2][Ring2][#Branch1][=O]
0.778789
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][#Branch2][Cl]
0.695551
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3cc(C#N)ccc32)cc1Cl
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][#Branch2][Cl]
0.61198
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(Br)cc32)cc1Cl
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2][Cl]
0.506605
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3cc(Br)ccc32)cc1Cl
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2][Cl]
0.411692
COc1ccc2ccn(CC(=O)NC(=[NH2+])NCc3cc(Cl)c(NC(C)=O)c(Cl)c3)c2c1
[C][O][C][=C][C][=C][C][=C][N][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][N][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N]
0.170139
COc1ccc2c(ccn2CC(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1
[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][N][=C][Ring2][Ring1][=N]
-0.055077
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(CN(C)S(C)(=O)=O)cc32)cc1Cl
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][=C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][#C][Cl]
-0.256581
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][Cl]
-0.316082
CC(C)C(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][Cl]
-0.487955
[NH2+]=C(NCc1cc(Cl)cc(Cl)c1)NC(=O)Cn1ccc2ccccc21
[NH2+1][=C][Branch1][P][N][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
-1.013133
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2
[C][C][N][C][=C][C][=C][Branch2][Ring2][#C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1]
1.56257
CCC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
[C][C][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C]
1.245917
CCC(C)[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
[C][C][C][Branch1][C][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C]
1.173876
C#CC[NH2+]C[C@@H](O)C(Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
[C][#C][C][NH2+1][C][C@@H1][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C]
1.143106
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)F)cc31)N(C)S(=O)(=O)CC2
[C][C][N][C][=C][C][=C][Branch2][Ring2][O][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][P]
0.950099
CC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
[C][C][NH2+1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][=N][=C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][=C][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C]
0.904978
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2
[C][C][N][C][=C][C][=C][Branch2][Branch1][Branch1][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=N][Ring2][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch1]
0.798362
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCF)cc31)N(C)S(=O)(=O)CC2
[C][C][N][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][F][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][S]
0.726321
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)(F)F)cc31)N(C)S(=O)(=O)CC2
[C][C][N][C][=C][C][=C][Branch2][Ring2][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][C]
0.506605
COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
0.259194
CN1C(=O)[C@@](c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
[C][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch1][N]
-0.450164
COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2]
0.545653
COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1OC
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][O][C]
0.109839
CCc1cc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)ccc1OC
[C][C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][=C][C][=C][Ring2][Ring1][Branch2][O][C]
0.098098
CCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2]
0.045054
CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Ring2][Ring1][O][N]
-0.069116
CCCCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
[C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2]
-0.26791
COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2][C]
-1.541823
CCn1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
[C][C][N][C][=C][Branch2][Ring2][Branch1][C@][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][=Branch2]
0.502544
CCCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
[C][C][C][C][N][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][=Branch2]
1.245916
CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][O][N][=C][Ring2][Ring1][=N][N]
0.950099
CC(C)Cn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
[C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][=Branch2]
0.819197
CC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
[C][C][Branch1][C][C][C][C][N][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][C][=N][Ring2][Ring1][=Branch2]
0.819197
CCn1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
[C][C][N][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2]
0.726321
CC(C)n1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1
[C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2]
0.502544
CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=C][Ring2][Ring1][Branch2][N]
0.430503
CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cnn(CC(F)(F)F)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2][N][=C][Ring2][Ring1][=N][N]
0.371642
CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
[C][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N]
0.950099
COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N(C)C3=O)c2)c1
[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2]
0.819197
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N]
0.726321
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3F)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N]
0.726321
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][N][=C][Ring2][Ring1][=Branch2][N]
0.654281
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cc(F)cc(F)c3)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N]
0.59542
CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccccc3)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N]
0.345801
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C(F)(F)F)c3)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring1][S][N][=C][Ring2][Ring1][N][N]
0.134685
CN1C(=O)[C@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
[C][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch2][N]
-0.744714
NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
[N][C][=N][C][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][S]
0.76851
NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cc(F)cc(F)c21
[N][C][=N][C][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring2][Ring1][P]
0.758547
NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
[N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][N]
0.361056
NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21
[N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C]
0.336017
NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21
[N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring2][Ring1][S]
0.146522
COc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1
[C][O][C][=C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][=N]
-0.017858
NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21
[N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O]
-0.089092
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1
[C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][=C][C][Branch1][C][C][=N][Ring2][Ring1][=C]
-0.416852
CCC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
[C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][S][Ring2][Ring1][=Branch2]
1.042975
CN1C(=O)C(c2ccsc2)(c2cccc(-c3cncnc3)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N]
0.545653
CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
[C][C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][S][Ring2][Ring1][=Branch2]
0.502544
CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2csc(Cl)c2)N=C1N
[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][O][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch2][N]
0.502544
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
[C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][S][Ring2][Ring1][=Branch2]
0.321876
CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(C)s1
[C][C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][Branch1][C][C][S][Ring2][Ring1][#Branch2]
0.240741
Cc1sccc1C1(c2cccc(-c3cncnc3)c2)N=C(N)N(C)C1=O
[C][C][S][C][=C][C][=Ring1][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O]
0.008118
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(Cl)s1
[C][C][=C][C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][Branch1][C][Cl][S][Ring2][Ring1][#Branch2]
-0.069116
Nc1nc2cc(Cl)ccc2n1CCCO
[N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][O]
-2.458609