Datasets:
edmanft
/
zinc250k

Dataset card Data Studio Files Community
1
index
int64
0
249k
smiles
stringlengths
10
110
selfies
stringlengths
32
404
logP
float64
-6.88
8.25
qed
float64
0.11
0.95
SAS
float64
1.13
7.29
700
Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(O)cc3)c2C)cc1Cl
[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][C][=C][Ring2][Ring1][O][Cl]
5.30724
0.44008
2.325977
701
Cc1cccn2c(=O)c(C(=O)N[C@H]3CCN(C(=O)C(C)C)C3)cnc12
[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2]
0.98962
0.914335
2.827418
702
O=C(NCCCS(=O)(=O)c1ccccc1)c1n[nH]c2ccccc12
[O][=C][Branch2][Ring1][Ring2][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
2.1567
0.673255
2.052563
703
C1=C(CC[NH2+]Cc2ccco2)CCCC1
[C][=C][Branch1][N][C][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][Ring1][#C]
2.2335
0.582279
3.629995
704
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cnc(-c2cccnc2)s1
[C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O]
3.1227
0.654859
2.31909
705
FC(F)(F)c1cccc2c1CCCC2
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1]
3.5842
0.585197
2.043944
706
CN(C)C(=O)CCCNC(=O)c1ccnc(OC(C)(C)C)c1
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O]
1.8571
0.819619
2.315908
707
Cc1ccc(NC(=O)[C@H](C)[NH+](C)Cc2nnc(C3CC3)n2C)c(C)c1
[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2]
1.35124
0.841992
3.858902
708
CN(C)c1cccc(C(=O)OCC(=O)C(C)(C)C)c1
[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S]
2.5246
0.781905
2.02802
709
Cc1nsnc1Cn1nnc(C(=O)NC(C)C)c1C
[C][C][=N][S][N][=C][Ring1][Branch1][C][N][N][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][O][C]
0.93294
0.913556
2.79489
710
CC(=O)Cc1nsc(N[C@@H](C)c2ccccc2)n1
[C][C][=Branch1][C][=O][C][C][=N][S][C][Branch1][=C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C]
2.8427
0.892452
2.789303
711
COc1ccc(CNC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)cn1
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][#Branch2][C][C][=N][Ring2][Ring1][Branch1]
1.9349
0.939076
2.970536
712
[NH3+]CC1CCC(c2nc3ccc(Cl)cc3s2)CC1
[NH3+1][C][C][C][C][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S]
3.4654
0.880223
2.81481
713
CCN(C(=O)NC1CC[NH+](C[C@@H](O)COC)CC1)C1CCCC1
[C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch2][C][C@@H1][Branch1][C][O][C][O][C][C][C][Ring1][N][C][C][C][C][C][Ring1][Branch1]
0.0151
0.634569
4.146521
714
CCSc1nc2ccccc2c(=O)n1CCc1ccccc1
[C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.7512
0.51611
1.82347
715
Cc1cc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)c(C)n1C1CC1
[C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch2][C][C][C][Ring1][Ring1]
4.29424
0.527218
2.494638
716
COc1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])o2)[NH+](C)C)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1]
0.812
0.585922
3.518288
717
CC[C@H](NC(=O)c1ccc(C#N)cn1)C(=O)N1CCOCC1
[C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1]
0.32048
0.883771
2.740513
718
CCOC(=O)NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CC[C@H](C)C2
[C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=C][Ring1][S][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1]
4.0795
0.737928
2.753488
719
CC(C)n1cnnc1SCC(=O)Nc1ccc2c(c1)nc(C1CC1)n2C
[C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C]
3.3539
0.660783
2.527763
720
CCc1ccc([C@H](O)C2(C[NH3+])CCCC2)cc1
[C][C][C][=C][C][=C][Branch1][S][C@H1][Branch1][C][O][C][Branch1][Ring1][C][NH3+1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C]
2.0847
0.826539
3.416269
721
COc1ccc(CNC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C)cc1OC
[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][=N][C][C][=C][Ring2][Ring1][Branch2][O][C]
4.014
0.69402
2.690268
722
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc1OC
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][O][C]
1.7243
0.710728
3.098705
723
O=c1[nH]nc([O-])n1/N=C/c1ccco1
[O][=C][NH1][N][=C][Branch1][C][O-1][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][O][Ring1][Branch1]
-0.8798
0.655673
3.443958
724
C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCC(Cc2ccccc2)CC1
[C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
4.5886
0.748339
2.353931
725
COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(C)nn32)cc(OC)c1OC
[C][O][C][=C][C][Branch2][Ring2][#Branch1][C@@H1][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][Ring2][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O][C]
3.67902
0.571398
3.124085
726
CC[C@@H](C)[C@@H](O)C[NH2+][C@@H](c1cccs1)C1CC1
[C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][NH2+1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1]
2.1696
0.771081
4.508919
727
CSc1cc(-c2cccs2)oc(=O)c1C#N
[C][S][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Branch1][C][=O][C][=Ring1][N][C][#N]
2.96188
0.760405
2.789588
728
CC(C)[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)[O-]
[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=Branch1][C][=O][O-1]
-0.4376
0.766762
2.758615
729
[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl
[NH3+1][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N][Cl]
1.1053
0.888447
3.511862
730
CCCn1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cn1
[C][C][C][N][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N]
4.9221
0.403208
2.375888
731
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCc4ccccc43)CC2)cc1C
[C][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C]
3.68354
0.751553
2.138363
732
C=CCN(CC=C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1
[C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N]
2.4717
0.729883
2.51827
733
Cc1nc(CSc2nncc3ccccc23)nc2ccccc12
[C][C][=N][C][Branch1][P][C][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1]
4.17372
0.509845
2.335822
734
C[C@H]1CCCC[NH+]1C[C@@H]1CCC(C)(C)[C@@H]1[NH3+]
[C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][NH3+1]
0.4904
0.700846
5.921
735
COc1cc(C(=O)Nc2ccccc2Oc2ccccc2)on1
[C][O][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring2][Ring1][Branch1]
3.7278
0.75488
1.982253
736
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(F)c(Cl)c1
[C][O][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][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2]
3.1605
0.668109
2.241466
737
Cc1ccc(F)c(C[NH+]2CCC(C(=O)NC(C)C)CC2)c1
[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Ring2]
1.45362
0.87421
3.425375
738
CCn1nc(C)c(CNC(=O)[C@H]2[NH+]=c3ccccc3=C2NC(=O)c2cccc(C)c2)c1C
[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=N][C]
-0.23474
0.521513
3.663022
739
COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3F)C2)c2ccccc12
[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1]
5.1318
0.58736
2.510441
740
CCc1ccc(/C=C(\C#N)C(N)=O)s1
[C][C][C][=C][C][=C][Branch1][N][/C][=C][Branch1][Ring1][\C][#N][C][Branch1][C][N][=O][S][Ring1][N]
1.70278
0.608642
2.673277
741
COc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCc2ccccc2)c1
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][O][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][N]
3.2088
0.600937
2.756216
742
COC(=O)c1sccc1NC(=O)[C@@H]1CC[NH2+][C@@H]1C
[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][NH2+1][C@@H1][Ring1][Branch1][C]
0.445
0.798803
4.11686
743
C/[NH+]=C(/NCc1ccc([N+]2=CCCC2)cc1)N[C@H]1CC[C@@H](SC)C1
[C][/NH1+1][=C][Branch2][Ring1][Ring2][/N][C][C][=C][C][=C][Branch1][Branch2][N+1][=C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][N][C@H1][C][C][C@@H1][Branch1][Ring1][S][C][C][Ring1][#Branch1]
1.2249
0.431767
4.702272
744
N#Cc1csc(C(=O)N2CC[C@H]3CCCC[C@@H]32)c1
[N][#C][C][=C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][S]
3.02448
0.770234
3.271425
745
Cc1cccc(NC(=O)[C@H](C)[S@@](=O)Cc2ccc(F)c(F)c2)c1C
[C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][C]
3.85754
0.860814
3.001599
746
CNS(=O)(=O)c1cccc([C@H](C)NC(=O)c2ccc(Cn3cccn3)cc2)c1
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][#Branch1]
2.3305
0.639604
2.569229
747
CC[NH2+][C@@]1(C(=O)OC)CCC[C@@H](Oc2ccccc2)C1
[C][C][NH2+1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
1.5031
0.838555
3.912431
748
COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[NH+]1CC(C)(C)C1(C)C
[C][O][C][C][C][N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][NH1+1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C]
1.65492
0.731742
4.078563
749
C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1C[C@H]1c1ccccc1Cl
[C][C@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
4.233
0.7662
3.331839
750
COCc1ccc(C[NH+](C)Cc2ccccc2O)o1
[C][O][C][C][=C][C][=C][Branch1][S][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][Ring1][S]
1.3465
0.834825
3.748857
751
Cc1c(F)cc(N)cc1S(=O)(=O)NCC(N)=O
[C][C][=C][Branch1][C][F][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][N][=O]
-0.52008
0.657529
2.389581
752
CCNS(=O)(=O)[C@@H]1CC[NH+](C[C@@H]2CCCc3ccccc32)C1
[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][NH1+1][Branch1][S][C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][S]
0.703
0.852772
4.525444
753
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCCCO)C(=O)C2
[C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=Branch1][C][=O][C][Ring1][S]
0.6836
0.716963
4.216764
754
COc1ccc(-n2ccc(CNC(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
3.3725
0.506919
2.165603
755
CC[C@@H](NC(=O)NC1CCC(C(=O)OC(C)(C)C)CC1)[C@H]1CCCO1
[C][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C@H1][C][C][C][O][Ring1][Branch1]
3.1437
0.733637
3.298478
756
CN(CC[NH+](C)C)C(=O)C[C@H]1COCCN1C(=O)c1ccc2[nH]nnc2c1
[C][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]
-1.2081
0.696813
4.055038
757
CC[C@H](c1ccc(F)cc1)N(C)C(=O)Cn1nnc(-c2ccccc2)n1
[C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O]
3.0889
0.674653
2.708753
758
O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1nccs1
[O][=C][Branch2][Ring2][=Branch1][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][O][Ring1][S][N][C][=N][C][=C][S][Ring1][Branch1]
4.1989
0.46859
2.573798
759
CCc1nsc(Nc2ccc(CC(=O)N3CC[NH+](CC)CC3)cc2)n1
[C][C][C][=N][S][C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][=N][Ring2][Ring1][#Branch1]
1.1336
0.821213
3.452065
760
CS[C@@H]1CC[C@H](NC(=O)/C=C(/C)c2ccccc2)C1
[C][S][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
3.4902
0.833317
3.179942
761
Cc1ccc([N+](=O)[O-])cc1NCC(=O)N[C@](C)(C#N)C1CC1
[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][Ring1]
2.1236
0.620153
2.865123
762
CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
[C][C][Branch1][C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
2.6388
0.774715
4.925075
763
c1ccc(COC2CC[NH+](Cc3cccnc3)CC2)cc1
[C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1]
1.8457
0.912255
3.216628
764
O=C(C1CCCC1)N1CCC[C@@H]([NH+]2CCC(CO)CC2)C1
[O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C@@H1][Branch1][=N][NH1+1][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][Ring1][=C]
0.4548
0.81075
4.081637
765
COC(=O)CNC(=O)c1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C
[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][S][C][=Ring2][Ring1][Ring1][C]
0.68172
0.744376
2.390156
766
CC(C)CCNC(=O)[C@@H](C)Oc1ccc(N)cc1C(=O)[O-]
[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
0.5619
0.728576
2.996676
767
CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)Cc1cccc(O)c1
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][NH3+1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
0.0145
0.823949
3.649958
768
COc1ccc(F)cc1NC(=O)N1CCO[C@H](c2ccc(C)o2)C1
[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][N]
3.34112
0.917712
2.801045
769
COc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1OC
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1][O][C]
4.4913
0.382511
2.07458
770
CC(C)=CC(=O)NCCC1CCN(c2cc[nH+]cc2)CC1
[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N]
2.1896
0.846845
3.392079
771
C[C@]1(O)[C@](C)(O)[C@@H](CO)O[C@](C)(Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@]1(C)O
[C][C@][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][C][C][Branch2][Ring1][Branch1][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2][C@][Ring2][Ring1][Branch2][Branch1][C][C][O]
2.3229
0.476801
4.636572
772
O=C(CCCc1nc(-c2cccnc2)no1)N1CCC[C@@H](Cc2ccccc2)C1
[O][=C][Branch2][Ring1][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N]
3.9356
0.590412
2.69111
773
Cn1nc(NC(=O)c2cccc(F)c2)c2c1NC(=O)C[C@@H]2c1ccccc1
[C][N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.2856
0.736056
2.959526
774
O=C(CSc1ccncc1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2)C1
[O][=C][Branch1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
3.9258
0.56867
2.790879
775
N#Cc1ccc(OCCn2cc(Cl)cn2)cc1
[N][#C][C][=C][C][=C][Branch1][=C][O][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][=C][Ring1][#C]
2.48718
0.8333
2.093747
776
C[C@@H]1CCN(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)[C@H](C)C1
[C][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][N][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1]
3.5066
0.906647
3.193356
777
CC[C@H](C)[C@H](C)[NH2+]Cc1ncccc1F
[C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][NH2+1][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F]
1.7187
0.795367
4.166503
778
C#CC(C)(C)NC(=O)c1ccc(OC)c(O)c1
[C][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2]
1.5424
0.785757
2.30282
779
COc1cc([N+](=O)[O-])ccc1OCc1nc(-c2cccs2)no1
[C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2]
3.2939
0.494985
2.193199
780
CC1CCN(C(=O)C[NH+]2CCC[C@@H](c3nc4ccccc4o3)C2)CC1
[C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][#C][C][C][Ring2][Ring1][Branch2]
1.8486
0.932223
4.052685
781
C[C@H]1CCC[C@H](NC(=O)Cc2c[nH]c3ccccc23)[C@@H]1C
[C][C@H1][C][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring2][Ring1][Ring1][C]
3.6513
0.864008
2.980754
782
Cn1nc(CNC(=O)Nc2ccccc2C(F)(F)F)cc1-c1ccncc1
[C][N][N][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2][C][=C][C][=N][C][=C][Ring1][=Branch1]
3.8226
0.705659
2.370276
783
CC[NH2+]C[C@H](Cc1cscn1)c1cccc(F)c1
[C][C][NH2+1][C][C@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
2.1918
0.854748
3.839635
784
CCCCS(=O)(=O)N1CCN(c2ccc(-n3ccnc3C)nn2)CC1
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][N][=N][Ring1][N][C][C][Ring2][Ring1][C]
1.22262
0.77552
2.521705
785
O=C(c1cc2ccccc2o1)N(C[C@H]1CCCO1)c1nc2c(F)cccc2s1
[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]
5.0074
0.466465
2.885205
786
C[C@H](CC#N)Sc1ccccc1NC(=O)c1ccc(Cl)nc1Cl
[C][C@H1][Branch1][Ring2][C][C][#N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Cl]
5.03498
0.570583
2.927372
787
O=C(CCCc1nc2ccccc2s1)N[C@H]1CCOC1=O
[O][=C][Branch1][P][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C@H1][C][C][O][C][Ring1][Branch1][=O]
2.0507
0.862424
2.728641
788
COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2ccccc2C)cn1C
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring2][Ring1][C][C]
2.15962
0.851806
2.65782
789
Cc1cnn(CC(=O)[C@@H](C#N)c2nc([O-])c3ccc(Cl)cc3n2)c1
[C][C][C][=N][N][Branch2][Ring1][#C][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][O-1][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][N][C][=Ring2][Ring1][#Branch1]
1.7382
0.720867
3.725988
790
COc1ccc(C)cc1NC(=O)[C@H]1CCCN1c1cc(C)ccc1[N+](=O)[O-]
[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
3.82774
0.619639
2.597561
791
CC[NH+]1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc(F)cc1
[C][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
-1.1885
0.794283
4.775004
792
Cc1ccc2c(c1)N(C(=O)C[C@H](O)c1ccc(Cl)cc1)CC2
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C]
3.66122
0.913588
2.555352
793
O=c1[nH]cnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
[O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
-1.60631
0.446358
4.128448
794
Cc1cn2c([nH+]1)CC[C@H](NC(=O)C[C@@H]1CCCc3ccccc31)C2
[C][C][=C][N][C][=Branch1][Ring2][=NH1+1][Ring1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Branch1]
2.55182
0.924779
4.051024
795
CC(=O)c1cc(CN2CCC3=NN=C(c4ccccc4F)[C@@H]3C2)cs1
[C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@@H1][Ring1][N][C][Ring1][S][=C][S][Ring2][Ring1][=Branch1]
3.7706
0.760667
3.434389
796
C[C@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)[C@@H](C)CO
[C][C@H1][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][#C][C@@H1][Branch1][C][C][C][O]
1.685
0.837307
3.099198
797
COCCn1nc(C)c(NC(=O)N2CCC[C@H]2c2cccc(C)c2)c1C
[C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C]
3.82376
0.858336
2.754256
798
CCCCS(=O)(=O)[N-]c1ccc(NC(=O)[C@H]2CCC[NH+](C)C2)cc1
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S]
1.6849
0.788779
4.785895
799
Fc1ccc(Oc2ccnc(Sc3nnc(-c4cccs4)o3)n2)cc1
[F][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=N][C][Branch2][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2]
4.6707
0.450386
2.511194