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
800
N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1
[N][#C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][S]
4.71508
0.441435
2.816834
801
CC[C@@H](C)n1nccc1NC(=O)C(=O)N1CCc2cc(F)ccc2C1
[C][C][C@@H1][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O]
2.5166
0.868996
3.011743
802
Cc1ccc(-c2cnc(CCC(=O)N(C)C3CCOCC3)o2)cc1
[C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][N][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
3.22002
0.832454
2.343524
803
C[C@H](CNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)Oc1ccc(F)cc1
[C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
3.3783
0.688977
2.52075
804
CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(C)(=O)=O)sc2ccccc12
[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][S][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1]
2.4405
0.783635
2.738948
805
Cc1ccc(C(=O)Cc2cccc(O)c2)cc1
[C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][S]
3.12602
0.805524
1.617747
806
Cc1ccccc1-c1nn(CN2CCCc3ccc(S(C)(=O)=O)cc32)c(=S)o1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch2][Ring1][#Branch2][C][N][C][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring1][=C][C][=Branch1][C][=S][O][Ring2][Ring1][Branch1]
3.99481
0.579166
2.61265
807
CCOc1cccc([C@H](C)NC[C@@](C)(O)c2ccc(F)cc2F)c1
[C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][N][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Branch1]
3.9218
0.778746
2.962321
808
CC[C@@H]1CCCCCN1C(=O)c1cnc2sc(C)cn2c1=O
[C][C][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O]
2.85922
0.848706
2.999762
809
N#Cc1ccc(OCC(=O)NCc2cccc(CO)c2)cc1
[N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2]
1.74578
0.856856
1.843367
810
O=C(Nc1ccccc1)NC1CCN(C(=O)[C@H]2CCCC[C@H]2C(F)(F)F)CC1
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C]
4.1678
0.773038
3.018742
811
CC1(C)CCC(O)(C[NH2+][C@@H]2CCOC3(CCC3)C2)CC1
[C][C][Branch1][C][C][C][C][C][Branch1][C][O][Branch2][Ring1][C][C][NH2+1][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1]
1.9828
0.835699
4.828369
812
[NH3+][C@H]1CCC[C@H]1CCN1C(=O)c2cccc3cccc1c23
[NH3+1][C@H1][C][C][C][C@H1][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]
2.6007
0.920796
3.556717
813
C#CCN(Cc1cc(Br)cc(OC)c1O)[C@@H]1CCS(=O)(=O)C1
[C][#C][C][N][Branch2][Ring1][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
1.7856
0.785143
3.292373
814
Cc1ccc(-c2nc3nc(CN4CC[NH+](C)CC4)cc([O-])n3n2)cc1
[C][C][=C][C][=C][Branch2][Ring1][S][C][N][=C][N][=C][Branch1][=N][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Branch1][C][O-1][N][Ring1][#C][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
-0.49638
0.724674
3.754007
815
C[C@@](O)(CNC(=O)C1CCCC1)c1cccs1
[C][C@@][Branch1][C][O][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1]
2.262
0.866316
2.860149
816
O[C@H](CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)CN1CCOCC1
[O][C@H1][Branch2][Ring1][=C][C][S][C][=N][N][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][=C][C][C][C][Ring1][Ring1][C][N][C][C][O][C][C][Ring1][=Branch1]
2.5465
0.593544
3.037506
817
C[C@@H]1CCC/C(=N/[NH+]=C(/[S-])NCc2ccccc2)C1
[C][C@@H1][C][C][C][/C][=Branch1][P][=N][/NH1+1][=C][Branch1][C][/S-1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
1.3258
0.382116
3.839979
818
O=C(c1cc2ccc(Cl)cc2[nH]1)N1CCC[C@@H]1Cn1nnc(-c2cccs2)n1
[O][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][C][C@@H1][Ring1][Branch1][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2]
3.8411
0.534531
3.121816
819
COc1ccc(S(=O)(=O)Oc2ccc(C(C)=O)cc2OC)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C][C][=C][Ring2][Ring1][Branch1]
2.6741
0.593581
1.841034
820
CC(C)c1ccccc1NC(=O)C[NH+](C(C)C)[C@@H]1CCCC[C@@H]1O
[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O]
2.3453
0.749177
4.082577
821
O=Cc1ccn(-c2ccc(Br)cc2)c1
[O][=C][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][N]
3.0523
0.741927
2.263791
822
O=C(C1CC1)N1CCC[C@H](Cn2cc[nH+]c2-c2cc3n(n2)CC[NH2+]C3)C1
[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C@H1][Branch2][Ring1][Branch2][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][NH2+1][C][Ring1][#Branch1][C][Ring2][Ring1][Branch1]
-0.1087
0.855915
4.774
823
O=C(CCNc1ccccc1[N+](=O)[O-])N1CCC[C@@H]([NH+]2CCCC2)C1
[O][=C][Branch1][P][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][C][C@@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][O]
1.0665
0.603821
3.878125
824
Cc1ccc2c(c1)-c1onc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c1CO2
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=Ring1][#C][C][O][Ring2][Ring1][Ring2]
3.66052
0.780878
3.285546
825
O=C(COC(=O)c1ccc(Cl)nc1)NC(=O)Nc1ccc2c(c1)OCCO2
[O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
2.0113
0.607547
2.215766
826
CCC[C@@H]1C[C@H]1NC(=O)C1(c2ccc(F)cc2F)CCOCC1
[C][C][C][C@@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C]
3.3178
0.886525
3.415153
827
CCOC(=O)C1CCC(NC(=O)[C@@](C)([NH3+])CC)CC1
[C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][NH3+1][C][C][C][C][Ring1][=C]
0.6351
0.732789
3.311363
828
CC[C@@H](O)C(=O)NCc1cccnc1Oc1ccccc1OC
[C][C][C@@H1][Branch1][C][O][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]
2.2696
0.820489
2.591164
829
C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21
[C][C@@H1][Branch2][Ring1][#Branch2][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
4.4617
0.424774
2.899026
830
Cc1cc(F)ccc1NC(=O)COc1ccc2c(c1)CCC2
[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1]
3.64032
0.911233
1.826624
831
C[C@H](NC(=O)NCCC[S@](C)=O)c1ccc(Cl)s1
[C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][S@][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1]
2.5303
0.792167
3.341648
832
O=C(Cn1c(=O)c(=O)n(Cc2ccncc2)c2ncccc21)NCCc1ccccc1
[O][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.3604
0.464708
2.287194
833
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][C]
2.7597
0.876028
1.860308
834
CCCCOc1ccccc1/C=C1\SC(N2CCC(C)CC2)=NC1=O
[C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\S][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Ring1][N][=O]
4.5677
0.545986
2.335647
835
CC(C)[C@@H](CNC(=O)N1CCc2ccc(Cl)cc2C1)c1cccnc1
[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
4.2425
0.8531
2.838205
836
CCCOc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
[C][C][C][O][C][=N][C][=N][C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][N]
3.898
0.846851
2.328712
837
CC(=O)Nc1ccc(NC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][=N][C][C][=C][Ring2][Ring1][#Branch1]
3.40326
0.728534
2.03414
838
CCOC1CC[NH+](CC[C@@H](O)c2ccc(C)c(F)c2)CC1
[C][C][O][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C]
1.64142
0.843776
4.068582
839
IC[C@@H]1Cn2c(nnc2-c2ccncc2)S1
[I][C][C@@H1][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][=C]
2.2494
0.620658
3.554179
840
CCOc1ccc([C@H]2CCCN2C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][C][=C][Ring2][Ring1][#Branch1]
4.21014
0.785774
2.649709
841
CC(C)CONc1ncnc2sc3c(c12)CCC3
[C][C][Branch1][C][C][C][O][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1]
3.1795
0.848196
2.747377
842
CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-]
[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][O-1]
-0.0113
0.732696
3.246726
843
COC[C@H](O)C[NH+]1CCC(C)(C)C1
[C][O][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1]
-0.6915
0.638922
5.211512
844
COC(=O)[C@@H](c1ccccc1Cl)N1CCCSCC1
[C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][S][C][C][Ring1][#Branch1]
2.993
0.79445
2.77059
845
O=C(Nc1nc2ccc(F)cc2s1)c1cc(-c2ccccc2O)[nH]n1
[O][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][NH1][N][=Ring1][N]
3.7834
0.506421
2.327388
846
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cccc(OC(F)F)c1
[C][/C][=Branch2][Ring1][=Branch1][=N][\N][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2]
4.74564
0.502518
2.547274
847
CC(C)CN1CCO[C@@H](CNC(=O)/C=C/c2ccnc(Cl)c2)C1
[C][C][Branch1][C][C][C][N][C][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1]
2.2212
0.640257
3.029812
848
Cc1cc(F)ccc1CCNC(=O)Cc1c[nH]c2c(C)cccc12
[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]
3.82524
0.713194
2.167356
849
NC(=O)[C@@H]1CCCN(C(=O)Cn2nc(-c3cccs3)oc2=O)C1
[N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Ring2]
0.2887
0.882511
2.89507
850
CCCCCn1c(SCC(=O)[O-])nc2ccccc2c1=O
[C][C][C][C][C][N][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O-1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O]
1.4287
0.443797
2.364574
851
Cc1ccc2nc(NC(=O)c3ccc(OCc4nc(-c5ccco5)cs4)cc3)sc2c1
[C][C][=C][C][=C][N][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C]
6.15252
0.336338
2.312852
852
COc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)NC3CC3)n2)CC1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=Ring1][=C][C][C][Ring2][Ring1][Ring2]
0.8571
0.809485
2.180604
853
C/C(=C/C(=O)N[C@@H](C)c1c(C)noc1C)c1ccccc1OC(F)F
[C][/C][=Branch2][Ring1][=Branch1][=C][/C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F]
4.17354
0.763235
3.121733
854
COCCn1nc(C)c(NC(=O)N2CC[C@H](Cc3ccccc3)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@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Branch1][C]
3.24284
0.850503
2.681601
855
Cc1ccsc1C[NH+](Cc1nc2ccccc2n1C(C)C)C[C@H](C)O
[C][C][C][=C][S][C][=Ring1][Branch1][C][NH1+1][Branch2][Ring1][Ring2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][C][C@H1][Branch1][C][C][O]
2.95302
0.675466
4.147256
856
Cc1cccc(CNC(=O)C[C@H]2Oc3ccc(C)cc3NC2=O)c1
[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C@H1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O][=C][Ring2][Ring1][#Branch1]
2.70944
0.90431
2.61481
857
C[C@@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)c1cc2cccc(F)c2o1
[C][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][#Branch2]
4.1425
0.67631
3.259813
858
COc1cc(OC)c(C(C)=O)cc1CSc1nnnn1-c1ccccc1
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.1744
0.460026
2.204416
859
Cc1sc(=O)n(CCC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c1C
[C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][=Ring2][Ring1][Branch1][C]
1.31594
0.87758
3.606865
860
CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccc(C)cc1
[C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
3.27422
0.834282
2.443798
861
CCC[C@H](C)C(=O)N[C@H](C)c1cccc(Br)c1
[C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]
4.0625
0.840225
2.647238
862
COc1cccc([C@H]2CCCN2C(=O)c2ccccc2I)c1
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][=C][Ring2][Ring1][Ring2]
4.2771
0.682451
2.399989
863
C[C@H](NC(=O)N1CCCC[C@@H]1C1OCCO1)c1cccc(-n2ccnc2)c1
[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O]
2.8703
0.891679
3.338525
864
CS(=O)(=O)N1CCC[C@@H](C[NH+]2CCC[C@H](CO)C2)C1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][C][NH1+1][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][Ring1][#C]
-1.0548
0.730246
4.691711
865
CCN(C(=O)Cn1nc2n(c1=O)CCCCC2)[C@H]1CCS(=O)(=O)C1
[C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][C][Ring1][=Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
-0.1932
0.76942
3.157327
866
COc1ccccc1NC[C@H]1CCCN(S(C)(=O)=O)C1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2]
1.7787
0.906516
2.442767
867
COc1cc([C@@H]2CC(=O)Nc3c2cnn3Cc2cccnc2)cc2c1OCO2
[C][O][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][O][C][O][Ring1][Branch1]
2.5378
0.749411
3.285004
868
O=C(CNc1ccc(Cl)cc1NC(=O)c1ccco1)Nc1ccc(F)c(Cl)c1
[O][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2]
5.0284
0.499141
2.115975
869
Cc1nn(C)cc1[C@@H](C)NC(=O)C(=O)Nc1ccc(OCC2CCCCC2)cc1
[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C]
3.50352
0.713018
2.758209
870
CC(C)(C)[S@](=O)CCNC(=O)c1cccc(F)c1Cl
[C][C][Branch1][C][C][Branch1][C][C][S@][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl]
2.7561
0.924428
3.000037
871
C[C@@H](O)c1ccc(F)cc1OCc1nc(C(C)(C)C)cs1
[C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2]
4.212
0.883011
2.850763
872
COC[C@H](NC(=O)Nc1cn[nH]c1)c1ccc(F)c(F)c1
[C][O][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]
2.1971
0.793414
2.910661
873
C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)cc2)C1=O
[C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=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][Ring2][Ring1][O][=O]
2.8187
0.770212
2.902151
874
CC(C)c1ccc2c(c1)[C@]1(CC(O)=Nc3c1cnn3Cc1ccccc1Cl)C(=O)N2C
[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch2][Ring1][#Branch2][C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C]
4.9624
0.605953
3.994188
875
CC[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](C)c1cc(F)ccc1F
[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F]
2.6465
0.874612
2.981257
876
CO/N=C\C(C#N)=C/c1cccnc1
[C][O][/N][=C][\C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1]
1.62078
0.413686
3.140343
877
CO[C@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)C(=O)Nc1ccccc1C
[C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
3.47932
0.784418
2.815498
878
CC(C)CNC(=O)[C@](C)(N)C(F)(F)F
[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F]
1.0383
0.744031
3.194646
879
C[C@@H](C(=O)C1=c2ccccc2=[NH+]C1)[NH+]1CCC[C@@H]1[C@@H]1CC=CS1
[C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C@@H1][C][C][=C][S][Ring1][Branch1]
-1.4248
0.752662
5.968906
880
Cc1nc(Br)ccc1NC(=O)NCc1cnn(C)c1
[C][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1]
2.20772
0.852884
2.446333
881
COc1c(C)cnc(CNC(=O)Nc2ccc(N(C)C)cc2)c1C
[C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][C]
3.09474
0.873943
2.185747
882
COc1ccc2cc(COC(=O)COc3ccccc3C#N)ccc2c1
[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2]
3.84228
0.61384
2.002058
883
CCS(=O)(=O)CCN(C)Cc1c[nH]nc1-c1ccc(C)cc1
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
2.25162
0.851176
2.751939
884
COc1ccc([C@@](C)([NH3+])Cc2[nH+]ccn2C)cc1
[C][O][C][=C][C][=C][Branch1][P][C@@][Branch1][C][C][Branch1][C][NH3+1][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][S]
0.5476
0.858852
4.3833
885
C[C@H]1CCN(C(=O)NCCc2nnc3n2CCCCC3)[C@@H](C)C1
[C][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1]
2.377
0.930737
3.252429
886
O=C(NC[C@@H]1CCC[NH+](Cc2ccccc2F)C1)c1nc[nH]n1
[O][=C][Branch2][Ring1][#Branch1][N][C][C@@H1][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][C][N][=C][NH1][N][=Ring1][Branch1]
0.1687
0.754334
4.598549
887
O=C1CC[C@@H](NC(=O)COc2ccc(Cl)c(Cl)c2)CN1
[O][=C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][Ring2][Ring1][Ring1]
1.767
0.895748
2.596817
888
Cc1noc(C)c1COc1ccc(C[NH2+]C[C@H]2CCCO2)cc1
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][O][C][NH2+1][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C]
2.11284
0.852817
3.489277
889
N#Cc1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F
[N][#C][C][C][=N][N][C][=Ring1][Branch1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][N][C][Branch1][C][F][F]
3.11788
0.903123
3.824625
890
C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(C(=O)NC2CC2)C1
[C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N]
2.5482
0.905715
2.934235
891
COCc1nc(C(=O)OCC2=CC[C@H]3C[C@@H]2C3(C)C)cs1
[C][O][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][=C][S][Ring2][Ring1][C]
3.4387
0.604515
4.233678
892
CCN(Cc1ccc(Br)s1)C(=O)C[NH+](C)CC(=O)[O-]
[C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][O-1]
-0.8763
0.729067
4.345437
893
O=C([O-])[C@H]1CCCN(c2ccc([O-])nn2)C1
[O][=C][Branch1][C][O-1][C@H1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1][C][Ring1][=N]
-1.4835
0.639743
3.862593
894
COc1ccc(CCCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1F
[C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][F]
2.4431
0.785929
1.917216
895
Fc1ccccc1[C@@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccccc2)CC1
[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
2.8119
0.683946
3.675361
896
O=C(C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccc1)C(F)(F)F
[O][=C][Branch2][Ring1][P][C][/C][=Branch2][Ring1][Ring2][=N][\N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
5.1478
0.450495
2.415114
897
C[C@H]([NH2+]CC(=O)N(C)C)c1ccc(Cl)s1
[C][C@H1][Branch1][N][NH2+1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1]
1.1141
0.861718
4.076134
898
CCOC(=O)COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O
[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][=O]
2.0236
0.415249
2.440053
899
Cc1cc(C(=O)NNC(=O)c2cccc3ccccc23)c(C)o1
[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1]
3.12444
0.705114
1.979838