Datasets:
yairschiff
/
zinc250k

Dataset card Viewer Files Community
1
smiles
stringlengths
9
109
logP
float64
-6.88
8.25
qed
float64
0.11
0.95
SAS
float64
1.13
7.29
canonical_smiles
stringlengths
9
109
single_bond
int64
0
37
double_bond
int64
0
10
triple_bond
int64
0
5
aromatic_bond
int64
0
33
ring_count
int64
0
9
R3
int64
0
3
R4
int64
0
6
R5
int64
0
6
R6
int64
0
7
R7
int64
0
4
R8
int64
0
2
R9
int64
0
2
R10
int64
0
1
R12
int64
0
4
R13
int64
0
2
R14
int64
0
1
R15
int64
0
1
R18
int64
0
3
R24
int64
0
1
O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1
3.429
0.891943
3.443742
O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1
15
1
0
12
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1
1.86212
0.680598
3.791473
Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1
8
0
0
6
2
0
1
0
1
0
0
0
0
0
0
0
0
0
0
O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1
2.5887
0.550429
1.994901
O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1
8
3
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C(c1cc2c(F)cccc2[nH]1)N(C[C@@H]1CCCO1)c1ccncc1
3.5278
0.772637
2.964194
O=C(c1cc2c(F)cccc2[nH]1)N(C[C@@H]1CCCO1)c1ccncc1
11
1
0
16
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(C)c(NC(=O)c2cc3ccccc3n2C)c(C)c1
4.35586
0.716572
1.977833
Cc1cc(C)c(NC(=O)c2cc3ccccc3n2C)c(C)c1
7
1
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
3.917
0.701041
2.455617
CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
10
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(Br)ccc1CNC(=O)C1CC=CC1
3.33992
0.835505
2.224512
Cc1cc(Br)ccc1CNC(=O)C1CC=CC1
10
2
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COc1ccc(CN/C(C)=C2/C(=O)N(c3ccc(OC)cc3)N=C2C)cc1
3.4901
0.778503
2.181467
COc1ccc(CN/C(C)=C2/C(=O)N(c3ccc(OC)cc3)N=C2C)cc1
14
3
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCOCC1
2.0395
0.794086
2.301103
O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCOCC1
18
2
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC1(C)C(=O)NCC[NH+]1Cc1ccc(OCC(F)F)cc1
0.6238
0.852549
4.068212
CC1(C)C(=O)NCC[NH+]1Cc1ccc(OCC(F)F)cc1
15
1
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1
3.29372
0.632242
1.817736
Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1
11
3
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-]
0.4279
0.612613
3.818362
C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-]
6
1
0
10
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CCC[C@@H]1O
3.0379
0.861574
3.042297
C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CCC[C@@H]1O
15
1
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COC[C@H]1CCC[NH+](Cc2cc(C)n(Cc3ccco3)c2C)C1
2.18754
0.888182
4.335534
COC[C@H]1CCC[NH+](Cc2cc(C)n(Cc3ccco3)c2C)C1
15
0
0
10
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc([C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1F
3.17822
0.911885
2.565772
Cc1ccc([C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1F
15
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
COc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1
-0.9494
0.763628
2.441465
COc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1
10
3
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl
3.723
0.666236
3.884031
ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl
8
0
0
5
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
CCc1sc(C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1C
2.60332
0.876029
2.751356
CCc1sc(C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1C
15
2
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[NH+](C)Cc1cc(NC(=O)CCCC(=O)N2CCCCCC2)[nH]n1
0.5656
0.693651
3.303708
C[NH+](C)Cc1cc(NC(=O)CCCC(=O)N2CCCCCC2)[nH]n1
18
2
0
5
2
0
0
1
0
1
0
0
0
0
0
0
0
0
0
C[C@@H](Nc1ccc(COC(C)(C)C)cc1)c1ccc(C#N)cc1
5.04648
0.806258
2.517113
C[C@@H](Nc1ccc(COC(C)(C)C)cc1)c1ccc(C#N)cc1
11
0
1
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
NC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)cc1
2.3869
0.727176
1.904918
NC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)cc1
8
3
0
18
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1cc(C(=O)N2CC[C@H](C)C[C@H]2C)c2c(C)nn(C)c2n1
2.84574
0.807639
3.146647
Cc1cc(C(=O)N2CC[C@H](C)C[C@H]2C)c2c(C)nn(C)c2n1
13
1
0
10
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)cc1CC2
3.29062
0.745065
3.572808
Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N3C[C@H](C)C[C@H](C)C3)cc1CC2
23
2
0
10
5
0
0
3
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(C)cc(NC(=O)CC(C)C)c1
3.28804
0.791924
1.72
Cc1cc(C)cc(NC(=O)CC(C)C)c1
8
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
COc1cc(OC)cc([C@H]2CC[NH+](CCC(F)(F)F)C2)c1
2.0284
0.903689
4.271185
COc1cc(OC)cc([C@H]2CC[NH+](CCC(F)(F)F)C2)c1
16
0
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCn1ccnc(N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)c1=O
-0.5476
0.844902
3.953672
CCn1ccnc(N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)c1=O
18
1
0
6
3
0
0
0
2
1
0
0
0
0
0
0
0
0
0
C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1
4.1893
0.705975
3.337913
C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1
11
0
0
5
2
0
0
1
0
1
0
0
0
0
0
0
0
0
0
CCOC(=O)C[C@H](C)CNC(=O)C(=O)N1CCc2ccc(C)cc21
1.58962
0.662007
2.879646
CCOC(=O)C[C@H](C)CNC(=O)C(=O)N1CCc2ccc(C)cc21
16
3
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COc1ccccc1C[NH+]1CCC[C@H](N2CCCC2=O)C1
0.8649
0.905961
4.05095
COc1ccccc1C[NH+]1CCC[C@H](N2CCCC2=O)C1
16
1
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCNc1ccc2c(OC)ccc(F)c2n1
2.8143
0.857525
2.077887
CCNc1ccc2c(OC)ccc(F)c2n1
6
0
0
11
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1
1.2802
0.559111
4.299541
Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1
12
0
0
18
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
COc1ccc(O)c(CNC2CC[NH+](Cc3ccccc3Cl)CC2)c1
2.3913
0.740326
3.234703
COc1ccc(O)c(CNC2CC[NH+](Cc3ccccc3Cl)CC2)c1
15
0
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1ccc(NCc2cccc(C(=O)NCc3ccco3)c2)c(F)c1
4.26922
0.676882
1.951215
Cc1ccc(NCc2cccc(C(=O)NCc3ccco3)c2)c(F)c1
9
1
0
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1c(C(=O)N(C)[C@@H]2CCN(c3ccccc3Cl)C2=O)cnn1C
2.25942
0.858037
2.927724
Cc1c(C(=O)N(C)[C@@H]2CCN(c3ccccc3Cl)C2=O)cnn1C
13
2
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cccc(Cl)c1C
3.58994
0.859556
2.421943
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cccc(Cl)c1C
10
2
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CCc3ccccc3)nn2)C1
1.9361
0.743632
2.610463
CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CCc3ccccc3)nn2)C1
15
2
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)c(Cl)c1
0.6281
0.833124
3.537153
C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)c(Cl)c1
12
3
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1
4.5998
0.703205
3.500591
CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1
20
4
0
6
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12
1.6277
0.640209
3.789982
CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12
20
1
0
15
5
0
0
2
3
0
0
0
0
0
0
0
0
0
0
Cc1cc(F)c([C@@H]([NH3+])[C@H]2Cc3ccccc3O2)cc1F
2.55992
0.897045
3.652849
Cc1cc(F)c([C@@H]([NH3+])[C@H]2Cc3ccccc3O2)cc1F
10
0
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1
2.9308
0.852724
2.021619
COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1
12
2
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1
0.0111
0.604014
5.25932
CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1
24
0
0
6
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@H](C)S[C@H](C)C1
3.10862
0.909867
4.528861
CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@@H](C)S[C@@H](C)C1
16
0
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1
0.9965
0.807939
4.399228
CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1
13
0
0
5
2
1
0
1
0
0
0
0
0
0
0
0
0
0
0
COc1cccc(C2=C[C@H](C(=O)N3CCCCC3)N=N2)c1
2.883
0.850325
3.149294
COc1cccc(C2=C[C@H](C(=O)N3CCCCC3)N=N2)c1
14
3
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br
2.3117
0.476109
2.325245
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br
10
4
0
16
4
1
0
1
2
0
0
0
0
0
0
0
0
0
0
c1ccc2c(c1)CC[C@H]([C@H]1CCCc3cccnc31)N2
3.9284
0.815534
3.173906
c1ccc2c(c1)CC[C@H]([C@H]1CCCc3cccnc31)N2
11
0
0
12
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
Cc1ccc(NC(=S)NC(C)C)cc1C
2.99824
0.744471
1.793433
Cc1ccc(NC(=S)NC(C)C)cc1C
8
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)N1CCCC1
2.5981
0.901093
2.458359
C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)N1CCCC1
14
1
0
6
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
CCOc1ccc(Nc2ccc(C#N)c([N+](=O)[O-])c2)cc1
3.60878
0.651563
2.045455
CCOc1ccc(Nc2ccc(C#N)c([N+](=O)[O-])c2)cc1
8
1
1
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC(C)OC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2)n1
1.4779
0.822812
2.29166
CC(C)OC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2)n1
11
2
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCCCOc1ccccc1NC(=O)c1scnc1C1CC1
4.4517
0.734537
2.300655
CCCCOc1ccccc1NC(=O)c1scnc1C1CC1
12
1
0
11
3
1
0
1
1
0
0
0
0
0
0
0
0
0
0
O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21
2.4651
0.747021
2.497357
O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21
15
4
0
6
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1c([C@H](C)NC(=O)c2[nH]c3ccccc3c2Cl)cnn1C
3.35422
0.763446
2.787395
Cc1c([C@H](C)NC(=O)c2[nH]c3ccccc3c2Cl)cnn1C
8
1
0
15
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12
3.758
0.605025
2.588306
CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12
14
1
0
15
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12
4.62954
0.497208
2.430988
Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12
10
1
0
21
5
0
0
2
3
0
0
0
0
0
0
0
0
0
0
COC(=O)CCN(Cc1cnc2ncccn12)C1CCOCC1
1.2734
0.755977
2.826947
COC(=O)CCN(Cc1cnc2ncccn12)C1CCOCC1
14
1
0
10
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C(c1c[nH]c2ccc(F)cc12)N(CC1CC1)CC(F)(F)F
3.7215
0.833617
2.477183
O=C(c1c[nH]c2ccc(F)cc12)N(CC1CC1)CC(F)(F)F
13
1
0
10
3
1
0
1
1
0
0
0
0
0
0
0
0
0
0
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl
4.4909
0.607675
3.348236
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl
16
4
0
12
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1cccc(C)c1NC(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1
2.64514
0.817002
3.135915
Cc1cccc(C)c1NC(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1
16
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1COCCO1
1.1913
0.683512
3.545385
C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1
16
1
0
0
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1
2.4966
0.547992
2.794761
CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1
17
2
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1
4.34492
0.406267
2.511335
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1
16
5
0
17
5
0
0
3
2
0
0
0
0
0
0
0
0
0
0
CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
3.202
0.78317
4.247596
CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
24
4
0
0
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O
1.8809
0.89649
3.087671
CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O
14
2
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(N2CC[C@H](C(=O)NC[C@@H](CC(C)C)N3CCOCC3)C2=O)cc1
2.21102
0.730992
3.175726
Cc1ccc(N2CC[C@H](C(=O)NC[C@@H](CC(C)C)N3CCOCC3)C2=O)cc1
22
2
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1OC
3.0463
0.86325
1.882684
COc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1OC
14
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1ccc(C(F)(F)F)cc1/C=C/C(=O)[O-]
1.77692
0.730242
2.73608
Cc1ccc(C(F)(F)F)cc1/C=C/C(=O)[O-]
8
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
3.15242
0.697074
2.802016
Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
13
1
0
18
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
c1cc(C[NH2+]Cc2ccco2)cc(OC2CCCC2)c1
2.8646
0.871296
3.040753
c1cc(C[NH2+]Cc2ccco2)cc(OC2CCCC2)c1
11
0
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
O=C(c1cccs1)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12
4.8345
0.360487
2.54966
O=C(c1cccs1)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12
8
1
0
27
5
0
0
2
3
0
0
0
0
0
0
0
0
0
0
COc1ccccc1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl
0.7583
0.846109
3.032989
COc1ccccc1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl
12
3
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2
3.7353
0.497444
2.594161
c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2
8
0
0
26
6
0
0
3
3
0
0
0
0
0
0
0
0
0
0
CN(C(=O)c1ccc(Cl)cc1O)C1CCC(=O)CC1
2.6293
0.903566
2.328621
CN(C(=O)c1ccc(Cl)cc1O)C1CCC(=O)CC1
12
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
0.7297
0.874555
2.048643
CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
10
3
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)[O-])c3ccccc32)c(C)c1
1.73594
0.852727
3.131172
Cc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)[O-])c3ccccc32)c(C)c1
11
3
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cn1cc(C(N)=O)c(NC(=O)c2ccc3sccc3c2)n1
1.986
0.778782
2.423793
Cn1cc(C(N)=O)c(NC(=O)c2ccc3sccc3c2)n1
6
2
0
15
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
COc1cc2c(cc1O)[C@H](c1cnc(-c3cccc(C)c3)nc1)CC(=O)N2
3.64032
0.67772
2.966675
COc1cc2c(cc1O)[C@H](c1cnc(-c3cccc(C)c3)nc1)CC(=O)N2
11
1
0
18
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
CC(=O)Nc1ccc(O[C@H](C)c2nc(C(C)(C)C)no2)cc1
3.4655
0.915271
2.676843
CC(=O)Nc1ccc(O[C@H](C)c2nc(C(C)(C)C)no2)cc1
11
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F
4.6866
0.600855
2.691574
O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F
11
1
0
15
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C
4.6814
0.731645
4.432208
C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C
20
3
0
0
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC[C@H](C)Sc1nncn1-c1ccccc1C
3.46632
0.758339
2.691001
CC[C@H](C)Sc1nncn1-c1ccccc1C
7
0
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COCC(=O)N1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21
3.627
0.826629
2.077179
COCC(=O)N1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21
13
2
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2ccccc2c1
4.8992
0.70871
2.137348
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2ccccc2c1
7
1
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1cc(Br)ccc1SCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
4.74232
0.428003
2.376729
Cc1cc(Br)ccc1SCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
19
2
0
12
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
Nc1ccc2c(c1)CN(C(=O)c1ccc(Cl)cn1)CC2
2.5157
0.818882
2.167517
Nc1ccc2c(c1)CN(C(=O)c1ccc(Cl)cn1)CC2
9
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-]
0.5619
0.768316
3.227485
C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-]
11
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
NC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c([N+](=O)[O-])c1
3.9957
0.268645
2.28131
NC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c([N+](=O)[O-])c1
12
3
0
18
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1
2.8531
0.615061
2.555486
CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1
12
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1
3.00382
0.460741
3.07878
C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1
14
2
0
16
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
CC(=O)N[C@@H](CC(=O)Nc1ccnn1Cc1ccc(C)o1)c1ccccc1
3.03882
0.665004
2.761847
CC(=O)N[C@@H](CC(=O)Nc1ccnn1Cc1ccc(C)o1)c1ccccc1
11
2
0
16
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
COCCOc1c(Cl)cccc1NC(=O)Cc1c[nH]c2ccccc12
4.0277
0.604177
2.094201
COCCOc1c(Cl)cccc1NC(=O)Cc1c[nH]c2ccccc12
10
1
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COCCN1[C@@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@H]1C
-0.7689
0.727699
4.595486
COCCN1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C
20
1
0
0
2
1
0
0
1
0
0
0
0
0
0
0
0
0
0
CSc1nncn1/N=C\c1cc(Cl)ccc1F
2.6747
0.633576
2.720908
CSc1nncn1/N=C\c1cc(Cl)ccc1F
6
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1
1.8324
0.635841
3.083868
CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1
15
2
0
0
2
0
1
0
1
0
0
0
0
0
0
0
0
0
0
C[C@@H](CCO)SCc1ccccc1OC(F)F
3.2921
0.803263
2.794523
C[C@@H](CCO)SCc1ccccc1OC(F)F
11
0
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NC1CCC(O)CC1
2.4535
0.790937
2.876983
C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NC1CCC(O)CC1
18
2
0
6
3
1
0
0
2
0
0
0
0
0
0
0
0
0
0
Fc1ccc(F)c(C[NH+]2CCC(n3cc(-c4cccnc4)nn3)CC2)c1F
2.1774
0.714719
3.606099
Fc1ccc(F)c(C[NH+]2CCC(n3cc(-c4cccnc4)nn3)CC2)c1F
13
0
0
17
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCC[NH+](C)C[C@H]1CCN(C(=O)Nc2cc(NC(C)=O)ccc2C)C1
1.73192
0.739326
3.750912
CCC[NH+](C)C[C@H]1CCN(C(=O)Nc2cc(NC(C)=O)ccc2C)C1
18
2
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1nc2ncnn2c(NCCOC2CCCCCC2)c1C
2.89244
0.673933
2.636526
Cc1nc2ncnn2c(NCCOC2CCCCCC2)c1C
14
0
0
10
3
0
0
1
1
1
0
0
0
0
0
0
0
0
0