Datasets:
jarod0411
/
3CLPro_5120_6_14

Dataset card Viewer Files Community
1
DockingScore
float64
6
12.7
smiles
stringlengths
14
109
scaffold_smiles
stringlengths
6
93
selfies
stringlengths
63
374
scaffold_selfies
stringlengths
26
343
sa
float64
1.31
7.14
norm_sa
float64
0
1
sol
float64
-3.09
5.57
norm_sol
float64
0
0.94
qed
float64
0.14
0.95
dock
float64
6
12.7
norm_dock
float64
0
0.84
6.735497
C/C(Cl)=C/Cn1c([S-])nc2c1c(=O)n(C)c(=O)n2C
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
[C][/C][Branch1][C][Cl][=C][/C][N][C][Branch1][C][S-1][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C]
[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][NH1][Ring1][#Branch2]
3.453687
0.441804
0.4821
0.318921
0.756984
6.735497
0.091937
7.490588
CCOC(=O)CSc1ncc(OC)c(Sc2ccccc2Cl)n1
c1ccc(Sc2ccncn2)cc1
[C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][Ring1][O][C][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][S]
[C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring1][=N]
2.435832
0.732619
3.945
0.743051
0.316292
7.490588
0.186324
9.008264
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1C
O=C(COc1ccccc1)NCc1ccccc1
[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.670533
0.665562
4.02444
0.752781
0.551178
9.008264
0.376033
10.505969
COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C1=O
O=C1[C@@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O]
[O][=C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.297619
0.486395
3.6545
0.707471
0.33551
10.505969
0.563246
11.052887
CN1CC[C@H]2CN(C(=O)c3cc(C#N)c[nH]3)C[C@H]2C1=O
O=C1NCC[C@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]12
[C][N][C][C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][C@H1][Ring1][=C][C][Ring2][Ring1][C][=O]
[O][=C][N][C][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C@@H1][Ring1][S][Ring1][N]
3.66538
0.38132
0.43668
0.313358
0.805038
11.052887
0.631611
11.402368
Cc1ccc(C)c(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCc5n[nH]cc5C3)[C@@H]4C2=O)c1
O=C([C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2)N1CCc2n[nH]cc2C1
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][O][C][N][C][C@][C][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=C]
[O][=C][Branch2][Ring2][C][C@H1][C@@H1][C][=C][C@@][Branch2][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][P][Ring1][=N][O][Ring1][P][N][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][=Branch2]
5.373626
0
1.89344
0.491779
0.77256
11.402368
0.675296
10.003621
CC(C)C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
O=C(NCc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccccc1
[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.779932
0.634305
4.3967
0.798375
0.701952
10.003621
0.500453
11.154769
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F
O=C(Cc1ccccc1)N(CCc1ccccc1)Cc1ccccc1
[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.646939
0.672303
3.8934
0.736732
0.598806
11.154769
0.644346
9.756841
CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@H]2SC1
O=C(Cc1ccccc1)N[C@H]1C(=O)N2C=CCS[C@H]12
[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][=Branch1][C][=O][N][C][=C][C][S][C@H1][Ring1][=Branch2][Ring1][=Branch1]
4.242686
0.216375
-1.6066
0.0631
0.635884
9.756841
0.469605
7.953601
COc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)cc1OC
O=C(Cn1cc(-c2nc(-c3ccccc3)no2)ccc1=O)Nc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=N][O][C]
[O][=C][Branch2][Ring1][#C][C][N][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][Ring1][P][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.247639
0.786389
3.8746
0.734429
0.439974
7.953601
0.2442
10.978457
Cc1ccc(NC(=O)C[C@H]2Cc3c(-c4ccccc4)nc(N)n3NC2=O)cc1C
O=C(C[C@H]1Cc2c(-c3ccccc3)ncn2NC1=O)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C@H1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Ring1][N][N][C][Ring1][S][=O][C][=C][Ring2][Ring1][O][C]
[O][=C][Branch2][Ring1][#Branch2][C][C@H1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][N][C][Ring1][#C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.185725
0.518364
3.02034
0.6298
0.638196
10.978457
0.622307
7.789818
Cc1cc(NC(=O)[C@@H](C)S(=O)(=O)Cc2ccccc2F)no1
O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccon1
[C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring2][Ring1][Branch1]
[O][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][O][N][=Ring1][Branch1]
2.751568
0.642409
2.06412
0.512684
0.90824
7.789818
0.223727
8.377936
CCOc1ccc(C(=O)N[C@H](C)c2ccc(CC)cc2)cc1C
O=C(NCc1ccccc1)c1ccccc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.138289
0.817632
4.44712
0.80455
0.8558
8.377936
0.297242
10.036289
Cc1cc(C)n(-c2cccc(CN3CC[N@H+](C4CC[NH+](C(C)C)CC4)[C@@H](CCO)C3)c2)n1
c1cc(CN2CC[NH+](C3CC[NH2+]CC3)CC2)cc(-n2cccn2)c1
[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][=N][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][C][N@H1+1][Branch1][S][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C@@H1][Branch1][Ring2][C][C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][N][=Ring2][Ring1][#C]
[C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][N][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch2]
4.900153
0.028528
0.39634
0.308417
0.583
10.036289
0.504536
6.571234
COc1ccc(CCNC(=O)CSc2ncnc3c2nnn3-c2ccccc2)cc1OC
O=C(CSc1ncnc2c1nnn2-c1ccccc1)NCCc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C]
[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.337381
0.760748
2.6787
0.587957
0.30662
6.571234
0.071404
10.146586
O=C(Cc1cccc(O)c1)NCc1ccccc1CN1CCCC1=O
O=C(Cc1ccccc1)NCc1ccccc1CN1CCCC1=O
[O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=O]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=O]
2.066638
0.838103
2.3735
0.550576
0.849496
10.146586
0.518323
7.763765
COc1ccc([C@@H]2c3c(noc3C)C[C@@](C)(O)[C@H]2C(C)=O)cc1
c1ccc([C@H]2CCCc3nocc32)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][C][C][=Branch1][#Branch1][=N][O][C][=Ring1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch1][=C][C@H1][C][C][C][C][=N][O][C][=C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring1][#C]
3.565926
0.409735
2.63582
0.582705
0.942399
7.763765
0.220471
10.21053
COc1cccc(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)N(C)Cc3cc(C)[nH]n3)[C@@H]4C2=O)c1
O=C(NCc1cc[nH]n1)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2
[C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=N]
[O][=C][Branch1][#Branch2][N][C][C][C][=C][NH1][N][=Ring1][Branch1][C@@H1][C@H1][C][=C][C@][Branch2][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][P][Ring1][=N][O][Ring1][P]
5.052186
0
1.66732
0.464085
0.715834
10.21053
0.526316
6.066371
CC(C)(C)c1ccc(C(=O)Nc2cnc(N3CCCC3)nc2)cc1
O=C(Nc1cnc(N2CCCC2)nc1)c1ccccc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.022257
0.850784
3.6266
0.704054
0.936506
6.066371
0.008296
6.813809
CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2C)cc1
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccn(-c2ccccc2)c1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][S][N][C][Branch1][C][C][=C][C][Branch2][Ring1][P][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S][=O][=C][Ring2][Ring1][Branch2][C][C][=C][Ring2][Ring1][#C]
[O][=C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O]
2.468238
0.723361
4.55408
0.817651
0.324764
6.813809
0.101726
7.686479
O=S(=O)(c1c(F)cccc1Cl)N1CC[C@](O)(C(F)(F)F)C1
O=S(=O)(c1ccccc1)N1CCCC1
[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
3.221026
0.508278
2.1669
0.525272
0.834167
7.686479
0.21081
6.859815
CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O
O=C(CNc1ccccc1)NCc1ccccc1
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.012854
0.567756
3.65542
0.707584
0.524128
6.859815
0.107477
6.786477
CCOc1ccc2nc(NC(=O)c3ccc(-n4cncn4)nn3)sc2c1
O=C(Nc1nc2ccccc2s1)c1ccc(-n2cncn2)nn1
[C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=N][Ring1][O][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=N][Ring1][O]
2.449787
0.728632
2.318
0.543779
0.57651
6.786477
0.09831
9.341324
COc1cccc(-c2cc3n(n2)[C@H]([NH2+]Cc2cccc(C(F)(F)F)c2)CNC3=O)c1
O=C1NC[C@@H]([NH2+]Cc2ccccc2)n2nc(-c3ccccc3)cc21
[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][N][C][Ring2][Ring1][Ring1][=O][=C][Ring2][Ring1][N]
[O][=C][N][C][C@@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][Ring2][Ring1][#Branch1]
3.690911
0.374025
2.5831
0.576248
0.670431
9.341324
0.417666
10.384705
O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2c(F)cccc2F)C1)Nc1c(F)cccc1F
O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2ccccc2)C1)Nc1ccccc1
[O][=C][Branch2][Ring2][C][N][C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]
[O][=C][Branch2][Ring1][N][N][C][C@@H1][C][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.143453
0.530442
4.9926
0.87136
0.46586
10.384705
0.548088
10.936523
CNC(=O)c1noc(C[N@H+]2CCC[C@@H](CCc3ccccc3C)C2)n1
c1ccc(CC[C@@H]2CCC[N@H+](Cc3ncno3)C2)cc1
[C][N][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][C][C@@H1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C@@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=N][O][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring2]
4.250554
0.214128
1.16532
0.4026
0.825715
10.936523
0.617065
6.399892
O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)c(N2CCOCC2)c([N+](=O)[O-])c1
c1ccc(-c2nnc(-c3ccccc3N3CCOCC3)o2)cc1
[O][=N+1][Branch1][C][O-1][C][=C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
2.509396
0.711601
3.0566
0.634242
0.469345
6.399892
0.049987
7.739833
COc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(Cl)c1OC
O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccccc1
[C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=O][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1][O][C]
[O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Branch1][C][=S][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.278866
0.777467
4.9021
0.860276
0.530017
7.739833
0.217479
10.733042
CC(C)C[N@H+]1CC[C@@H](CNC(=O)c2c[nH]nn2)C1
O=C(NC[C@@H]1CC[NH2+]C1)c1c[nH]nn1
[C][C][Branch1][C][C][C][N@H1+1][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=N][Ring1][Branch1][C][Ring1][=C]
[O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][=C][NH1][N][=N][Ring1][Branch1]
5.124648
0
-0.9047
0.149067
0.635274
10.733042
0.59163
8.530952
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@](C)=O)n2)cc1
c1ccc(-c2ccnc(-c3ccccc3)c2)cc1
[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch1][S@][Branch1][C][C][=O][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][C]
2.766362
0.638182
4.3331
0.790585
0.716991
8.530952
0.316369
8.475051
CC(C)COC(=O)/C=C/c1ccccc1
c1ccccc1
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
1.782074
0.919407
2.899
0.614939
0.556513
8.475051
0.309381
7.559983
COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S1
[C][O][C][=C][C][Branch1][S][/C][=C][\S][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][C][Branch1][C][Cl][=C][Ring1][S][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[O][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][S][Ring2][Ring1][Branch1]
2.380155
0.748527
4.5019
0.81126
0.374549
7.559983
0.194998
8.48089
CNc1cc(C(=O)NCc2cccnc2Oc2ccccc2OC)ccn1
O=C(NCc1cccnc1Oc1ccccc1)c1ccncc1
[C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=N][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1]
2.16293
0.810591
3.2492
0.657831
0.669357
8.48089
0.310111
9.789855
C[NH+](C)CCNC(=O)C1CCN(c2cccc(C#N)n2)CC1
c1ccc(N2CCCCC2)nc1
[C][NH1+1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][Ring1][=C]
[C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N]
3.198082
0.514834
-0.56962
0.190107
0.763924
9.789855
0.473732
9.654757
CC(C)[C@H](NC(=O)N1C[C@H]2CC=CC[C@H]2C1)c1nnc2ccccn12
O=C(NCc1nnc2ccccn12)N1C[C@H]2CC=CC[C@H]2C1
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1]
[O][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2]
3.75034
0.357046
3.034
0.631474
0.874446
9.654757
0.456845
8.496723
O=C1CCCN1CC(=O)N1CCC[C@@H](n2nnc3cc(F)ccc32)C1
O=C1CCCN1CC(=O)N1CCC[C@@H](n2nnc3ccccc32)C1
[O][=C][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][N][N][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][S]
[O][=C][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][#C]
2.930625
0.59125
1.3563
0.425991
0.842006
8.496723
0.31209
6.462982
COc1cc(CN(c2cn(C)nc2C)S(=O)(=O)c2ccccc2)ccc1OCC(F)(F)F
O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1cn[nH]c1
[C][O][C][=C][C][Branch2][Ring1][#C][C][N][Branch1][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][Branch1][C][F][Branch1][C][F][F]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
2.529592
0.705831
4.07372
0.758817
0.497305
6.462982
0.057873
11.530335
CCOC(=O)c1cc(C(C)C)n(-c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
O=C(NCCc1ccccc1)c1ccc(-n2cccn2)cc1
[C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch2]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
2.275947
0.778301
4.7983
0.847562
0.511542
11.530335
0.691292
9.438986
O=C(COc1ccc(Br)cc1Cl)NCCCc1nc2ccccc2[nH]1
O=C(COc1ccccc1)NCCCc1nc2ccccc2[nH]1
[O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
2.088588
0.831832
4.1066
0.762844
0.56321
9.438986
0.429873
11.436514
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+][C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
c1ccc(CC[NH2+][C@@H]2CCCc3c2[nH]c2ccccc32)cc1
[C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C@H1][Ring1][Branch2][NH2+1][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][NH2+1][C@@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
4.135646
0.246958
2.41982
0.55625
0.37815
11.436514
0.679564
10.262272
Cc1cc(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)no1
O=C(C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1)Nc1ccon1
[C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N@@H1+1][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][=N][O][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][N][C][C][=C][O][N][=Ring1][Branch1]
4.116698
0.252372
1.99372
0.504062
0.749042
10.262272
0.532784
9.151043
COc1ccc(C[NH+]2[C@H]3CCC[C@H]2CC(NC(=O)Nc2cccc(C)c2)C3)cc1
O=C(Nc1ccccc1)NC1C[C@@H]2CCC[C@@H](C1)[NH+]2Cc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][NH1+1][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.533672
0.133237
3.29372
0.663284
0.728904
9.151043
0.39388
7.090178
CCOC(=O)Cn1nc(-c2ccc(OC)c(OC)c2)c(C)c1-c1ccc(OC)c(OC)c1
c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
[C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][Ring1][P]
2.314497
0.767287
4.12302
0.764855
0.463034
7.090178
0.136272
7.777208
Cc1ccccc1Cn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2C(C)C)n(C)c1=O
O=c1[nH]c2nc(-n3cccn3)[nH]c2c(=O)n1Cc1ccccc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][=C][Branch1][#C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Ring1][=N][C][Branch1][C][C][C][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O]
[O][=C][NH1][C][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][NH1][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.687341
0.66076
2.94528
0.620607
0.50845
7.777208
0.222151
10.865639
CC(C)C[N@@H+]1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1
c1cc([C@@H]2CCC[NH2+]C2)n[nH]1
[C][C][Branch1][C][C][C][N@@H1+1][C][C][C][C@@H1][Branch1][#C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][NH1][N][=Ring1][Branch2][C][Ring1][=C]
[C][=C][C][Branch1][=Branch2][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][NH1][Ring1][O]
4.970417
0.008452
-0.0731
0.25092
0.700243
10.865639
0.608205
10.290792
CSc1nnc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)s1
O=C(CSc1nncs1)NCC12CC3CC(CC(C3)C1)C2
[C][S][C][=N][N][=C][Branch2][Ring1][S][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][S][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
4.286031
0.203991
4.0732
0.758753
0.750472
10.290792
0.536349
7.916001
CCn1c(=O)sc2cc(S(=O)(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)ccc21
O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccc3)cc2s1
[C][C][N][C][=Branch1][C][=O][S][C][=C][C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2]
[O][=C][NH1][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][S][Ring2][Ring1][Ring2]
2.792999
0.630572
2.5259
0.569242
0.634527
7.916001
0.2395
7.640519
Cc1ccc(-c2noc([C@@H](C)N3CC[NH+]([C@@H](C)C(=O)Nc4ccc(OC(F)F)cc4)CC3)n2)cc1
O=C(C[NH+]1CCN(Cc2nc(-c3ccccc3)no2)CC1)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Branch1][Branch1][C][=N][O][C][Branch2][Ring2][#Branch2][C@@H1][Branch1][C][C][N][C][C][NH1+1][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][C]
[O][=C][Branch2][Ring1][S][C][NH1+1][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.955376
0.298464
2.93512
0.619363
0.509493
7.640519
0.205065
9.431781
Cc1cccc(CNC(=O)CSCc2c(F)cccc2Cl)c1
O=C(CSCc1ccccc1)NCc1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.949193
0.871659
4.33712
0.791078
0.849302
9.431781
0.428973
6.833199
Cc1ccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C(O)=NC2=S)cc1
O=C1/C(=C\c2ccc(N3CCOCC3)cc2)C=NC(=S)N1c1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][O][=N][C][Ring2][Ring1][Branch1][=S][C][=C][Ring2][Ring1][N]
[O][=C][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][C][=Branch1][C][=S][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.43915
0.731672
3.50322
0.688943
0.623183
6.833199
0.10415
6.818799
C[C@@H]1CC(OS(=O)(=O)[O-])C[C@@H](C)C1
C1CCCCC1
[C][C@@H1][C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C@@H1][Branch1][C][C][C][Ring1][N]
[C][C][C][C][C][C][Ring1][=Branch1]
3.993409
0.287597
1.2879
0.417614
0.505172
6.818799
0.10235
7.299367
Cc1nc(-c2cc(C)c(O)cc2F)c2ccccc2n1
c1ccc(-c2ncnc3ccccc23)cc1
[C][C][=N][C][Branch1][S][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][F][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1]
[C][=C][C][=C][Branch1][#C][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][S]
2.223249
0.793357
3.75834
0.72019
0.730583
7.299367
0.162421
6.828581
COC[C@@H](C)NC(=O)CSc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
O=S(=O)(NCc1ccccc1)c1ccccc1
[C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.543514
0.701853
2.7505
0.596751
0.596076
6.828581
0.103573
8.329325
CCOC(=O)C1CCN(C(=O)c2cc(C)cc(C)c2)CC1
O=C(c1ccccc1)N1CCCCC1
[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][S]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
1.866188
0.895375
2.71874
0.592861
0.803798
8.329325
0.291166
8.79188
COCCNC(=O)C[NH+]1CCN(C)CC1
C1C[NH2+]CCN1
[C][O][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
[C][C][NH2+1][C][C][N][Ring1][=Branch1]
3.932939
0.304875
-2.4207
0
0.502839
8.79188
0.348985
7.307676
Cc1nc(N(C)C)ncc1C(=O)N(CC1CCC1)C[C@@H]1CCCO1
O=C(c1cncnc1)N(CC1CCC1)C[C@@H]1CCCO1
[C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C@@H1][C][C][C][O][Ring1][Branch1]
[O][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C@@H1][C][C][C][O][Ring1][Branch1]
3.030988
0.562575
2.27232
0.538184
0.799701
7.307676
0.163459
9.496778
COc1ccc(/C=N/CC[C@]2(O)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1
C(=N/CCC1CC[NH2+]CC1)\c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=N][/C][C][C@][Branch1][C][O][C][C@H1][Branch1][C][C][N@H1+1][Branch1][C][C][C][C@@H1][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2]
[C][=Branch1][N][=N][/C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
4.659975
0.09715
1.1783
0.40419
0.802574
9.496778
0.437097
9.309921
COc1ccc([C@@H]2CC3=NC(=O)C[C@H](C(=O)Nc4cccc(C)c4)C3=C(O)C2)cc1
O=C1C[C@H](C(=O)Nc2ccccc2)C2=CC[C@H](c3ccccc3)CC2=N1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][C][C][=N][C][=Branch1][C][=O][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][P][=C][Branch1][C][O][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
[O][=C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][=Branch2]
3.360359
0.468469
4.31932
0.788898
0.7944
9.309921
0.41374
7.351491
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(Cl)cc2C)cc1
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSC1CCCC1
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][S][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=C]
[O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][C][C][C][C][Ring1][Branch1]
2.433836
0.73319
4.94414
0.865425
0.515782
7.351491
0.168936
7.264138
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1
[O][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
1.983111
0.861968
2.6722
0.587161
0.817525
7.264138
0.158017
8.950466
COCc1noc(CCNC(=O)[C@H]2CCC(=O)N(C3CCCC3)C2)n1
O=C(NCCc1ncno1)[C@H]1CCC(=O)N(C2CCCC2)C1
[C][O][C][C][=N][O][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][C][=N][C][=N][O][Ring1][Branch1][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N]
2.956939
0.583732
1.0559
0.389199
0.789463
8.950466
0.368808
7.362841
CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCO)c1=[NH2+]
[NH2+]=c1ccc2c(=O)n3ccccc3nc2[nH]1
[C][C][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][Branch1][Ring2][C][C][O][C][Ring2][Ring1][C][=NH2+1]
[NH2+1][=C][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][NH1][Ring1][#C]
3.010597
0.568401
-1.949
0.021163
0.483029
7.362841
0.170355
9.666329
O=S(=O)(c1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
O=S(=O)(c1ccccc1)c1cnn2ccc(-c3ccccc3)nc12
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][Ring1][Ring1][S]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][#C][Ring1][N]
2.361996
0.753715
4.2479
0.78015
0.513124
9.666329
0.458291
10.297226
COc1ccc([C@H](C)NC(=O)c2cn(C(C)C)cc(C(=O)N(C)CC(C)C)c2=O)cc1
O=C(NCc1ccccc1)c1c[nH]ccc1=O
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][=N]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O]
2.940881
0.58832
3.6568
0.707753
0.697218
10.297226
0.537153
9.443676
COc1ccc(-n2cc(C[N@@H+](C)CCN3CCOCC3)c(-c3cccc(F)c3)n2)cc1
c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCN2CCOCC2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=C][Branch1][S][C][N@@H1+1][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]
[C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][NH2+1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O]
3.437399
0.446457
2.0339
0.508983
0.599997
9.443676
0.43046
10.978615
CCCC[C@@H](NC(=O)c1c[nH]c(=O)c2ccccc12)c1ccc(OC)cc1
O=C(NCc1ccccc1)c1c[nH]c(=O)c2ccccc12
[C][C][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
2.523954
0.707442
4.198
0.774039
0.659995
10.978615
0.622327
7.414672
COc1ncnc(C)c1-c1ccc(N2CCOCC2)cc1
c1ncc(-c2ccc(N3CCOCC3)cc2)cn1
[C][O][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]
[C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][Ring2][Ring1][C]
2.217588
0.794975
2.29722
0.541234
0.865697
7.414672
0.176834
8.408591
COc1ccc(Br)cc1C(=O)CCC(=O)N1c2ccccc2C[C@@H]1C
O=C(CCC(=O)N1CCc2ccccc21)c1ccccc1
[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C]
[O][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.579723
0.691508
4.3984
0.798583
0.697007
8.408591
0.301074
8.26573
C[C@H]1Cc2cc(-n3ccnc3-c3c(F)cc(F)cc3F)ccc2O1
c1ccc(-c2nccn2-c2ccc3c(c2)CCO3)cc1
[C][C@H1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
3.014935
0.567161
4.28
0.784082
0.701152
8.26573
0.283216
7.10414
CC[C@@H](c1ccc(OC)cc1)N(CC)C(=O)C1CCC(OC)CC1
O=C(NCc1ccccc1)C1CCCCC1
[C][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
2.751233
0.642505
4.2
0.774284
0.750465
7.10414
0.138017
10.59428
C=CCN1C(=O)/C(=C\c2c(C)[nH]c3ccc(C)cc23)SC1=S
O=C1NC(=S)S/C1=C/c1c[nH]c2ccccc12
[C][=C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Branch1][=C][\C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][O][Ring1][#Branch1][S][C][Ring2][Ring1][C][=S]
[O][=C][N][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][/C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
2.588825
0.688907
4.17194
0.770847
0.521701
10.59428
0.574285
9.661469
C[NH2+][C@H](CC(C)C)C(=O)N1CCC(c2ccnc(O)c2)CC1
c1cc(C2CCNCC2)ccn1
[C][NH2+1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=N]
[C][=C][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=C][C][=N][Ring1][N]
3.82972
0.334366
1.1011
0.394735
0.855693
9.661469
0.457684
6.192956
COc1ccc(-n2c(N)c(C#N)c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4nc32)cc1
c1ccc(-n2ccc3nc4ccccc4nc32)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N][=C][Ring1][S][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
2.741205
0.64537
2.85258
0.609253
0.394765
6.192956
0.024119
11.467032
Nc1nnc(S[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1
O=C(NC[C@H]1CCCO1)[C@H](Sc1nncs1)c1ccccc1
[N][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.092961
0.544868
2.2489
0.535316
0.776759
11.467032
0.683379
7.51926
Cn1ncc(C[NH+]2CCC3(CC2)CN(CCOc2ccccc2)C(=O)O3)c1C1CC1
O=C1OC2(CC[NH+](Cc3cn[nH]c3C3CC3)CC2)CN1CCOc1ccccc1
[C][N][N][=C][C][Branch2][Ring2][C][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][P][=C][Ring2][Ring1][#Branch2][C][C][C][Ring1][Ring1]
[O][=C][O][C][Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][=C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][#C][C][N][Ring2][Ring1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.090825
0.259764
1.7462
0.473746
0.754168
7.51926
0.189908
10.555912
Cc1c(C(=O)NC[C@H](c2ccccc2)[NH+](C)C)sc2ncn(C)c(=O)c12
O=C(NCCc1ccccc1)c1cc2c(=O)[nH]cnc2s1
[C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][S][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=Ring1][Branch2]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][S][Ring1][#Branch2]
3.565931
0.409734
0.91902
0.372434
0.700816
10.555912
0.569489
9.84338
O=C(CCCCCNC(=O)c1cnccn1)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21
O=C(CCCCCNC(=O)c1cnccn1)N[C@H]1CCCc2c1[nH]c1ccccc21
[O][=C][Branch2][Ring1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
3.053811
0.556054
4.0953
0.76146
0.459916
9.84338
0.480423
7.081098
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)C[NH+]3CCOCC3)C2)n1
O=C(C[NH+]1CCOCC1)N1CCC[C@H](c2ncncc2-c2ccccc2)C1
[C][N][Branch1][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][N]
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][P][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
3.943859
0.301755
1.4841
0.441644
0.756543
7.081098
0.135137
7.900711
COc1ccc(F)cc1C[S@](=O)Cc1ccc(-n2cccn2)cc1
O=[S@@](Cc1ccccc1)Cc1ccc(-n2cccn2)cc1
[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][S@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
[O][=S@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
2.795274
0.629922
3.4689
0.684739
0.687688
7.900711
0.237589
10.596666
CC[C@H](C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[nH]1
[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2]
[O][=C][NH1][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][NH1][Ring2][Ring1][Ring1]
3.581214
0.405368
2.7786
0.600193
0.600961
10.596666
0.574583
10.999545
CCOC(=O)CSC1=[NH+]c2ccccc2C2=[NH+][C@@H](Cc3ccccc3)C(=O)N12
O=C1[C@H](Cc2ccccc2)[NH+]=C2c3ccccc3[NH+]=CN12
[C][C][O][C][=Branch1][C][=O][C][S][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring1][=N]
[O][=C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][N][Ring2][Ring1][Ring2][Ring1][#Branch2]
4.195316
0.22991
-0.6547
0.179687
0.659927
10.999545
0.624943
9.747543
c1ccc(C[N@H+]2CCC3(CC[NH+](Cc4nccs4)CC3)C2)nc1
c1ccc(C[N@H+]2CCC3(CC[NH+](Cc4nccs4)CC3)C2)nc1
[C][=C][C][=C][Branch2][Ring1][=N][C][N@H1+1][C][C][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][=N][C][N@H1+1][C][C][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1]
5.630932
0
0.192
0.283389
0.839483
9.747543
0.468443
6.483707
Cc1ccc(-c2n[nH]c(=S)n2C)c(C)c1
S=c1[nH]nc(-c2ccccc2)[nH]1
[C][C][=C][C][=C][Branch1][N][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring1][=C]
[S][=C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O]
2.278
0.777714
2.76153
0.598102
0.748161
6.483707
0.060463
9.908335
O=C(Nc1ccccn1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
O=C(Nc1ccccn1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
2.468447
0.723301
2.9276
0.618442
0.699608
9.908335
0.488542
10.315521
O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1
O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2)C(=O)N1Cc1ccccc1
[O][=C][C@@H1][C@H1][Branch2][Ring2][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][C@@H1][C@H1][Branch2][Ring1][Branch2][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.271734
0.49379
4.7521
0.841904
0.536345
10.315521
0.53944
6.860858
O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1
S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1Cc1ccncc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=C][C][=C][Ring1][Branch1][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=S][N][Ring1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C]
[S][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][S][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
3.86359
0.324689
2.8035
0.603242
0.448514
6.860858
0.107607
7.943833
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(Br)cn1)C2
C=C1C[C@H]2CC[C@]1(C(=O)Nc1ccccn1)C2
[C][=C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][Branch2][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring1][#C]
[C][=C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]
4.194096
0.230258
4.1651
0.770009
0.824623
7.943833
0.242979
11.177621
O=C(CCc1nc2ccccc2[nH]1)NCCc1cccnc1
O=C(CCc1nc2ccccc2[nH]1)NCCc1cccnc1
[O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.010315
0.854196
2.2494
0.535377
0.732249
11.177621
0.647203
9.143687
CCS[C@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)CCC(=O)N3)C1
O=C1CCc2cc(C(=O)NC3CCCCC3)ccc2N1
[C][C][S][C@H1][C][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring2][Ring1][Ring2]
[O][=C][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][Ring2][Ring1][Ring1]
3.21288
0.510606
3.3654
0.672063
0.888652
9.143687
0.392961
8.485487
C[N@@H+]1[C@@H]2C(=O)c3ccccc3[C@H]1C1=C2C(=O)c2ccccc2C1=O
O=C1C2=C(C(=O)c3ccccc31)[C@H]1[NH2+][C@@H]2C(=O)c2ccccc21
[C][N@@H1+1][C@@H1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][O][C][=C][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
[O][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C@H1][NH2+1][C@@H1][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
4.77812
0.063394
1.1967
0.406444
0.794401
8.485487
0.310686
6.079465
O=C(N1CCCCC1)C1(c2ccccc2)CCCCC1
O=C(N1CCCCC1)C1(c2ccccc2)CCCCC1
[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N]
[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N]
1.999433
0.857305
3.901
0.737662
0.798554
6.079465
0.009933
8.922067
COc1ccc(NC(=O)[C@@H]2CSCN2C(=O)C2CCCC2)c(C)c1
O=C(Nc1ccccc1)[C@@H]1CSCN1C(=O)C1CCCC1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1]
2.636473
0.675293
3.03382
0.631451
0.90855
8.922067
0.365258
10.871284
C[C@@H]1C[C@H]([N@@H+]2CCC[C@H](c3ccn[nH]3)C2)C(=O)O1
O=C1OCC[C@@H]1[N@@H+]1CCC[C@H](c2ccn[nH]2)C1
[C][C@@H1][C][C@H1][Branch2][Ring1][C][N@@H1+1][C][C][C][C@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][C][=Branch1][C][=O][O][Ring1][P]
[O][=C][O][C][C][C@@H1][Ring1][Branch1][N@@H1+1][C][C][C][C@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O]
5.340518
0
-0.124
0.244686
0.719265
10.871284
0.60891
7.430765
Cc1cccc(CNC(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)c1
O=C(NCc1ccccc1)c1cnc(Nc2ccccn2)s1
[C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][C][=Ring1][=N][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][N]
2.17621
0.806797
4.48194
0.808815
0.692407
7.430765
0.178846
6.54591
Clc1cc(I)cc2[nH]ncc12
c1ccc2[nH]ncc2c1
[Cl][C][=C][C][Branch1][C][I][=C][C][NH1][N][=C][C][Ring1][#Branch2][=Ring1][Branch1]
[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
2.76346
0.639011
2.8209
0.605373
0.737648
6.54591
0.068239
11.451651
O=C(NC[C@H]1CCCO1)c1cc2ccc(O)cc2o/c1=N\c1cc(F)cc(F)c1
O=C(NC[C@H]1CCCO1)c1cc2ccccc2o/c1=N\c1ccccc1
[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][/C][Ring1][O][=N][\C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2]
[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][/C][Ring1][#Branch2][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1]
3.121136
0.536818
3.5578
0.695628
0.701526
11.451651
0.681456
7.61194
CCc1nnsc1C(=O)N1CCc2nc(NC)nc(C(=O)N3CCCC3)c2C1
O=C(c1cnns1)N1CCc2ncnc(C(=O)N3CCCC3)c2C1
[C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][Ring1][N][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][Ring2][Ring1][Ring1]
[O][=C][Branch1][Branch2][C][=C][N][=N][S][Ring1][Branch1][N][C][C][C][=N][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][Ring1][P]
2.881846
0.605187
1.3667
0.427265
0.824865
7.61194
0.201492
6.441188
O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc([N+](=O)[O-])cc1
O=C(Nc1ccccc1)c1ccccc1
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][O-1][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.527151
0.706528
3.4457
0.681898
0.614066
6.441188
0.055149
9.370959
O=C(Cn1ccc2ccc(Br)cc21)NCCCn1ccnc1
O=C(Cn1ccc2ccccc21)NCCCn1ccnc1
[O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1]
[O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1]
2.335174
0.761379
2.8068
0.603646
0.686797
9.370959
0.42137
8.958958
Cc1ccc(C[C@H](C(=O)[O-])[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1
O=C(CCCc1ccccc1)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][#C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.092831
0.544905
3.14024
0.644486
0.861979
8.958958
0.36987