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
Cn1nc(C(=O)Nc2cccc(F)c2)c(=O)c2cc(Cl)ccc21
2.9783
0.777094
2.061256
Cn1nc(C(=O)Nc2cccc(F)c2)c(=O)c2cc(Cl)ccc21
6
2
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[NH+](C)CCCOc1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1
1.4194
0.652132
2.987119
C[NH+](C)CCCOc1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1
15
2
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C=C(C)COCCN[C@H](C)c1cnc(C)nc1C
2.33674
0.595643
3.113631
C=C(C)COCCN[C@H](C)c1cnc(C)nc1C
11
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
C[C@H](Cc1ccc(Cl)cc1)N(C)Cc1nc(=O)c2sccc2[nH]1
3.701
0.743908
2.865987
C[C@H](Cc1ccc(Cl)cc1)N(C)Cc1nc(=O)c2sccc2[nH]1
8
1
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CSC[C@H](C)N(C)C(=O)NC[C@H](C)[NH+]1CCc2ccccc2C1
1.409
0.832676
4.643805
CSC[C@H](C)N(C)C(=O)NC[C@H](C)[NH+]1CCc2ccccc2C1
17
1
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1c([C@@H]2[C@H](C[NH3+])OCCN2C)cnn1C
-0.65788
0.758194
4.267752
Cc1c([C@@H]2[C@H](C[NH3+])OCCN2C)cnn1C
12
0
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCn1ncc(C[NH+]2CCC(c3nnsc3-c3cc(C)no3)CC2)c1C
1.98884
0.744188
4.173089
CCn1ncc(C[NH+]2CCC(c3nnsc3-c3cc(C)no3)CC2)c1C
14
0
0
15
4
0
0
3
1
0
0
0
0
0
0
0
0
0
0
CCNc1cc[nH+]c(CN2CCC[C@H](OCC)C2)c1
1.9334
0.858027
3.934752
CCNc1cc[nH+]c(CN2CCC[C@H](OCC)C2)c1
14
0
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCOc1ccc(N[C@H](C)C(=O)N2CCc3ccccc32)cc1F
3.6141
0.888188
2.510282
CCOc1ccc(N[C@H](C)C(=O)N2CCc3ccccc32)cc1F
13
1
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3[NH2+]2)c(C)n1
1.53144
0.867105
4.320354
Cc1ccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3[NH2+]2)c(C)n1
15
1
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCC(O)(CC)CNC(=O)N[C@@H](c1nc(C)cs1)C1CC1
2.75292
0.720719
3.301419
CCC(O)(CC)CNC(=O)N[C@@H](c1nc(C)cs1)C1CC1
16
1
0
5
2
1
0
1
0
0
0
0
0
0
0
0
0
0
0
COC[C@H](C)[NH+]1CCN([C@H](C)C(=O)Nc2cc(C)ccc2C)CC1
0.86584
0.823934
3.927335
COC[C@H](C)[NH+]1CCN([C@H](C)C(=O)Nc2cc(C)ccc2C)CC1
18
1
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC[NH+](CC)[C@H](CNC(=O)N1CCN(c2ccccc2O)CC1)c1ccco1
1.4828
0.679575
3.634745
CC[NH+](CC)[C@H](CNC(=O)N1CCN(c2ccccc2O)CC1)c1ccco1
18
1
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@H]([NH2+][C@@H]1c2cccc(F)c2CC[C@H]1C)c1nnc2ccccn12
2.8164
0.799465
4.201948
C[C@H]([NH2+][C@@H]1c2cccc(F)c2CC[C@H]1C)c1nnc2ccccn12
11
0
0
16
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
COC(C)(C)CNC(=O)CS(=O)(=O)NC1CCC(C)CC1
1.0257
0.743663
2.672116
COC(C)(C)CNC(=O)CS(=O)(=O)NC1CCC(C)CC1
18
3
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CC(=O)Nc1ccc(C(=O)N2CCC[C@H](CCC(=O)N3CCCC3)C2)cc1
2.8998
0.858024
2.448196
CC(=O)Nc1ccc(C(=O)N2CCC[C@H](CCC(=O)N3CCCC3)C2)cc1
20
3
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccc2c(c1)OCO2
4.07152
0.684516
2.609894
Cc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccc2c(c1)OCO2
11
0
1
16
4
0
0
3
1
0
0
0
0
0
0
0
0
0
0
CCOC(=O)c1sc(NC(=O)COc2ccccc2I)cc1C
3.85532
0.524938
2.268834
CCOC(=O)c1sc(NC(=O)COc2ccccc2I)cc1C
11
2
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1csc(CCC[NH2+]C[C@@H]2CCC[C@@H](C)C2)n1
2.77382
0.784588
4.206748
Cc1csc(CCC[NH2+]C[C@@H]2CCC[C@@H](C)C2)n1
14
0
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc([C@@H](O)c2ccc3c(c2)CCO3)c(F)c1
3.15072
0.883941
2.600139
Cc1ccc([C@@H](O)c2ccc3c(c2)CCO3)c(F)c1
9
0
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cn1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(C(C)(C)C)n1
4.57008
0.60151
2.684186
Cn1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(C(C)(C)C)n1
12
2
1
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
S=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2)CC1
4.7425
0.691864
3.58608
S=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2)CC1
22
1
0
6
6
0
0
0
6
0
0
0
0
0
0
0
0
0
0
CC(C)N1C(=O)[C@@](NC(=O)c2ccccc2Cl)(C(F)(F)F)N=C1c1ccccc1
4.0258
0.777855
3.007213
CC(C)N1C(=O)[C@@](NC(=O)c2ccccc2Cl)(C(F)(F)F)N=C1c1ccccc1
16
3
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1nc(-c2cccs2)sc1-c1ccc(=O)n(CCNC(=O)c2c(F)cccc2F)n1
4.11192
0.453977
2.592133
Cc1nc(-c2cccs2)sc1-c1ccc(=O)n(CCNC(=O)c2c(F)cccc2F)n1
10
2
0
22
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
COC(=O)c1ccc(N)c(C)c1
1.36382
0.510114
1.638528
COC(=O)c1ccc(N)c(C)c1
5
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
COc1cccc(CCC(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1
3.9747
0.713462
1.971974
COc1cccc(CCC(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1
16
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
COc1cccc([C@H](CC(=O)[O-])NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1
1.1523
0.712071
3.410187
COc1cccc([C@H](CC(=O)[O-])NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1
16
4
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
OCC[C@H]1CN(Cc2ccc(C[NH+]3CCCCC3)s2)CC[NH+]1C1CCCC1
0.711
0.648674
5.358012
OCC[C@H]1CN(Cc2ccc(C[NH+]3CCCCC3)s2)CC[NH+]1C1CCCC1
25
0
0
5
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(Cl)cc1NC=C1C(=O)OC(C)(C)OC1=O
2.78032
0.513145
2.519008
Cc1ccc(Cl)cc1NC=C1C(=O)OC(C)(C)OC1=O
12
3
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
NC(=O)c1ccc(OC(=O)c2ccccc2I)cc1
2.6093
0.513749
1.804234
NC(=O)c1ccc(OC(=O)c2ccccc2I)cc1
6
2
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CS(=O)(=O)C[C@H](NC(=O)NC1(CCO)CCC1)c1ccccc1
1.3766
0.70604
3.011867
CS(=O)(=O)C[C@H](NC(=O)NC1(CCO)CCC1)c1ccccc1
15
3
0
6
2
0
1
0
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1
5.18862
0.504145
1.978213
Cc1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1
7
1
0
23
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
CCn1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)c2cc(Cl)ccc21
3.6812
0.59829
2.224653
CCn1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)c2cc(Cl)ccc21
14
2
0
17
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
C[n+]1noc([O-])c1C[NH+](C1CC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
-1.4088
0.551875
4.79938
C[n+]1noc([O-])c1C[NH+](C1CC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
16
2
0
11
4
1
0
2
1
0
0
0
0
0
0
0
0
0
0
C[C@@H](CCCO)Nc1ccc(OC(F)F)cn1
2.2559
0.776167
2.857576
C[C@@H](CCCO)Nc1ccc(OC(F)F)cn1
11
0
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N1CCCc2ccccc21
4.0355
0.41892
3.071703
C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N1CCCc2ccccc21
17
2
0
17
5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
Cc1cc(N[C@H](C)CCC(C)C)ncc1[N+](=O)[O-]
3.53482
0.605429
2.887922
Cc1cc(N[C@H](C)CCC(C)C)ncc1[N+](=O)[O-]
11
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
O=C(c1cccc2nccnc12)N1[C@H]2CC[C@@H]1CC[NH2+]C2
0.5701
0.848019
4.732195
O=C(c1cccc2nccnc12)N1[C@H]2CC[NH2+]C[C@@H]1CC2
12
1
0
11
4
0
0
1
2
1
0
0
0
0
0
0
0
0
0
Cc1ccc2nc([N-]S(=O)(=O)c3ccc(C)s3)sc2c1
4.36874
0.688469
3.310456
Cc1ccc2nc([N-]S(=O)(=O)c3ccc(C)s3)sc2c1
5
2
0
15
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
COc1ccc(NC(=O)CSc2nnc(C)n2N)c([N+](=O)[O-])c1
0.94792
0.348427
2.243028
COc1ccc(NC(=O)CSc2nnc(C)n2N)c([N+](=O)[O-])c1
11
2
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CC1(C)CN(C(=O)c2cncc(Br)c2)C1(C)C
3.1047
0.787618
2.974599
CC1(C)CN(C(=O)c2cncc(Br)c2)C1(C)C
11
1
0
6
2
0
1
0
1
0
0
0
0
0
0
0
0
0
0
C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(C[C@H](O)c2ccccc2Cl)C1=O
3.1188
0.790207
3.04418
C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(C[C@H](O)c2ccccc2Cl)C1=O
14
2
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCC(F)(F)F)c(C)c1C
2.5756
0.794684
2.454339
Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCC(F)(F)F)c(C)c1C
16
3
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
O=C(Nc1ccc(I)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
4.0133
0.416422
2.245373
O=C(Nc1ccc(I)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
9
3
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CN(C)C(=O)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1
1.9104
0.830395
2.313417
CN(C)C(=O)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1
18
1
0
6
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@H]1CCN(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)C[C@H]1O
0.7475
0.848078
2.907792
C[C@H]1CCN(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)C[C@H]1O
20
2
0
6
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)CCc3c[nH]c4ccccc34)c2C#N)C1
4.34038
0.554713
2.880943
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)CCc3c[nH]c4ccccc34)c2C#N)C1
15
2
1
15
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
CC[C@H](C)[NH+](CC)Cc1cc(C[NH3+])ccc1F
0.7709
0.748374
4.965397
CC[C@H](C)[NH+](CC)Cc1cc(C[NH3+])ccc1F
11
0
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)c1
2.9158
0.432144
2.232646
COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)c1
11
3
0
23
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
CC(C)[C@@H](NC(=O)c1ccc(N2CCCC2)c(F)c1)c1ccccn1
3.948
0.865076
2.599599
CC(C)[C@@H](NC(=O)c1ccc(N2CCCC2)c(F)c1)c1ccccn1
14
1
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@H](CC1CCCC1)C(=O)NCCNC(=O)c1ccccc1
2.749
0.75687
2.400398
C[C@H](CC1CCCC1)C(=O)NCCNC(=O)c1ccccc1
15
2
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CC(=O)OCC(c1ccccc1)c1ccccc1
3.3816
0.750822
1.718637
CC(=O)OCC(c1ccccc1)c1ccccc1
6
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCC(=O)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2cccc(OC)c2OC)C1
3.1113
0.746359
2.964112
CCC(=O)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2cccc(OC)c2OC)C1
18
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0
12
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CCCc1ccc(N2CCC(=O)N3CCC[C@@H]3C2=O)cc1
2.3668
0.856289
2.594667
CCCc1ccc(N2CCC(=O)N3CCC[C@@H]3C2=O)cc1
15
2
0
6
3
0
0
1
1
1
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0
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0
0
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0
C=CCN(CCO)c1ccc(C#N)cn1
0.93798
0.733997
2.725416
C=CCN(CCO)c1ccc(C#N)cn1
7
1
1
6
1
0
0
0
1
0
0
0
0
0
0
0
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CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(-c2ccccc2Cl)o1
5.501
0.65502
3.448617
CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(-c2ccccc2Cl)o1
11
1
0
16
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
C[C@H](NC(=O)NCCc1ccccn1)c1ccc(F)cc1Cl
3.477
0.866169
2.465504
C[C@H](NC(=O)NCCc1ccccn1)c1ccc(F)cc1Cl
10
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCc1nc(CN[C@H]2CC[NH+](Cc3ccccc3)C2)cs1
1.6525
0.856706
4.143574
CCc1nc(CN[C@H]2CC[NH+](Cc3ccccc3)C2)cs1
12
0
0
11
3
0
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2
1
0
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0
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C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1
3.4281
0.887017
2.375853
C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1
8
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0
12
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O=C(/C=C/c1ccccc1)c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O
1.749
0.538444
2.519908
O=C(/C=C/c1ccccc1)c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O
7
4
0
18
3
0
0
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C[C@@H]1Nc2ncnn2[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)Nc1ccccc1
2.8446
0.528983
3.646746
C[C@@H]1Nc2ncnn2[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)Nc1ccccc1
12
2
0
17
4
0
0
1
3
0
0
0
0
0
0
0
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CC(C)([C@@H](O)CC1CCC1)[NH+]1CCCCCC1
1.775
0.774642
4.402551
CC(C)([C@@H](O)CC1CCC1)[NH+]1CCCCCC1
18
0
0
0
2
0
1
0
0
1
0
0
0
0
0
0
0
0
0
COc1ccccc1CCC(=O)c1cccc(F)c1
3.6498
0.744873
1.648118
COc1ccccc1CCC(=O)c1cccc(F)c1
7
1
0
12
2
0
0
0
2
0
0
0
0
0
0
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C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
3.84358
0.776663
2.883254
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
16
1
1
12
3
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0
3
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0
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0
0
0
COc1cccc2c1OC(C)(C)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21
4.3338
0.831296
3.158204
COc1cccc2c1OC(C)(C)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21
15
1
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
C[C@@H]1c2ccccc2CCN1C(=O)NC[C@H]1CCCN(c2ncccn2)C1
3.0219
0.898385
3.117535
C[C@@H]1c2ccccc2CCN1C(=O)NC[C@H]1CCCN(c2ncccn2)C1
17
1
0
12
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)c1
2.37074
0.879932
2.219492
Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)c1
11
4
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC(=O)NC1(c2noc(-c3scnc3C3CC3)n2)CCCCCC1
3.7561
0.827747
3.073769
CC(=O)NC1(c2noc(-c3scnc3C3CC3)n2)CCCCCC1
16
1
0
10
4
1
0
2
0
1
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0
0
0
0
0
0
0
0
COc1ccc(NC(=O)C(=O)N2C[C@H](C)S[C@@H](C)C2)cc1Cl
2.6395
0.836499
3.143393
COc1ccc(NC(=O)C(=O)N2C[C@H](C)S[C@@H](C)C2)cc1Cl
15
2
0
6
2
0
0
0
2
0
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0
0
0
CN(CC1CC[NH+](C)CC1)C(=O)[C@@H]1SCCc2ccccc21
1.4001
0.9204
4.288752
CN(CC1CC[NH+](C)CC1)C(=O)[C@@H]1SCCc2ccccc21
17
1
0
6
3
0
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3
0
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0
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C[C@@](O)(CNC(=O)c1c(F)cccc1Cl)c1cccs1
3.1781
0.897434
2.881489
C[C@@](O)(CNC(=O)c1c(F)cccc1Cl)c1cccs1
9
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(/C=N/c2ccc(N(C)C)cc2)cc1
3.81162
0.719553
1.941605
Cc1ccc(/C=N/c2ccc(N(C)C)cc2)cc1
6
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0
12
2
0
0
0
2
0
0
0
0
0
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CCc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
4.3951
0.778963
1.997811
CCc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
8
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0
12
3
0
0
1
2
0
0
0
0
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0
0
0
0
0
COc1cc(OC)cc([C@H]2CC[NH+](CC(=O)NCc3ccco3)C2)c1
0.9854
0.796561
3.996579
COc1cc(OC)cc([C@H]2CC[NH+](CC(=O)NCc3ccco3)C2)c1
15
1
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
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COC(=O)CNC(=O)[C@H](C)N1CCC[NH+](Cc2ccc(C#N)cc2)CC1
-0.67342
0.686471
4.014873
COC(=O)CNC(=O)[C@H](C)N1CCC[NH+](Cc2ccc(C#N)cc2)CC1
18
2
1
6
2
0
0
0
1
1
0
0
0
0
0
0
0
0
0
COc1ccc(C)cc1[N-]S(=O)(=O)c1cncc(F)c1
2.93182
0.861411
3.219646
COc1ccc(C)cc1[N-]S(=O)(=O)c1cncc(F)c1
7
2
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(F)cc1
3.5802
0.756037
1.934536
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(F)cc1
16
3
0
12
3
0
0
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2
1
0
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Fc1cccc([C@@H]2CCC[NH+]2Cc2nc(Cc3ccccc3)no2)c1
2.7195
0.774113
3.965921
Fc1cccc([C@@H]2CCC[NH+]2Cc2nc(Cc3ccccc3)no2)c1
11
0
0
17
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(CN2CCN(C(=O)NCC(=O)Nc3ccc(Cl)cc3)CC2)no1
2.10232
0.81738
2.130569
Cc1cc(CN2CCN(C(=O)NCC(=O)Nc3ccc(Cl)cc3)CC2)no1
16
2
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C1N[C@]2(C(=O)Nc3c(F)cc(Cl)cc32)N2CCCC[C@H]12
1.5683
0.771466
4.230034
O=C1N[C@]2(C(=O)Nc3c(F)cc(Cl)cc32)N2CCCC[C@H]12
16
2
0
6
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1cnc([C@H](C)NC(=O)N(CC[NH+](C)C)C[C@@H]2CCCO2)s1
0.84762
0.785073
4.279742
Cc1cnc([C@H](C)NC(=O)N(CC[NH+](C)C)C[C@@H]2CCCO2)s1
18
1
0
5
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
O=C(Oc1cccc(F)c1)c1ccc(N2CCNC2=O)cc1
2.5745
0.698259
2.014574
O=C(Oc1cccc(F)c1)c1ccc(N2CCNC2=O)cc1
10
2
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1nn2c(-c3cccc(F)c3)nnc2s1
2.30032
0.649585
2.287617
Cc1nn2c(-c3cccc(F)c3)nnc2s1
3
0
0
15
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
O=C(CCn1ccccc1=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
1.2555
0.808728
3.262385
O=C(CCn1ccccc1=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
14
2
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CN(C)C(=S)SS(=O)(=O)c1cccc2ccccc12
3.1082
0.621084
2.51684
CN(C)C(=S)SS(=O)(=O)c1cccc2ccccc12
6
3
0
11
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCN(Cc1cccs1)C(=O)Nc1cc(C)nn1Cc1ccccc1
4.35532
0.685031
2.270924
CCN(Cc1cccs1)C(=O)Nc1cc(C)nn1Cc1ccccc1
10
1
0
16
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
Cc1nc(C)c(CC(=O)NN=C(c2ccccc2)c2ccccc2)c(=O)[nH]1
2.49804
0.540661
2.388686
Cc1nc(C)c(CC(=O)NN=C(c2ccccc2)c2ccccc2)c(=O)[nH]1
8
3
0
18
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1cc(C)n2nc(C(=O)N(C)Cc3ccc(OC(F)(F)F)cc3)nc2n1
2.91194
0.691103
2.471841
Cc1cc(C)n2nc(C(=O)N(C)Cc3ccc(OC(F)(F)F)cc3)nc2n1
12
1
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC(C)(C)c1nc(C[NH+]2CCC[C@H]2c2nnc3ccccn23)no1
1.3298
0.794217
4.55513
CC(C)(C)c1nc(C[NH+]2CCC[C@H]2c2nnc3ccccn23)no1
12
0
0
15
4
0
0
3
1
0
0
0
0
0
0
0
0
0
0
CCN(c1[nH+]cnc(N(C)C)c1N)c1cccc2ccccc12
2.8551
0.798997
3.294466
CCN(c1[nH+]cnc(N(C)C)c1N)c1cccc2ccccc12
8
0
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
NNc1cc(COCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
3.2506
0.477616
2.089129
NNc1cc(COCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
9
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCOC(=O)[C@@H](F)Oc1ccccc1C
2.23252
0.719592
2.626336
CCOC(=O)[C@@H](F)Oc1ccccc1C
8
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
O=C(/C=C/c1ccco1)N1CCCc2cccc(F)c21
3.4113
0.768349
2.472434
O=C(/C=C/c1ccco1)N1CCCc2cccc(F)c21
9
2
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCNC(=O)N1CC[C@H]([NH2+][C@H](C)CCc2ccccc2F)C1
1.514
0.830071
3.849506
CCNC(=O)N1CC[C@H]([NH2+][C@H](C)CCc2ccccc2F)C1
16
1
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CNC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
2.614
0.742703
3.025096
CNC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
11
2
0
16
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
Cc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C)cc1
3.92982
0.651962
2.651913
Cc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C)cc1
8
2
0
17
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
C[C@H](c1ccccn1)[C@@H](Br)c1ccc2c(c1)CCC2
4.81
0.708098
3.077154
C[C@H](c1ccccn1)[C@@H](Br)c1ccc2c(c1)CCC2
9
0
0
12
3
0
0
1
2
0
0
0
0
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0
0
0
0
0
c1cncc(-c2noc(CN3CCO[C@@H](Cn4cncn4)C3)n2)c1
0.6241
0.685444
3.018869
c1cncc(-c2noc(CN3CCO[C@@H](Cn4cncn4)C3)n2)c1
11
0
0
16
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
CC[C@@H]1C[C@@](O)(Cc2[nH+]c3ccccc3n2C)CCO1
1.855
0.935219
4.429711
CC[C@@H]1C[C@@](O)(Cc2[nH+]c3ccccc3n2C)CCO1
12
0
0
10
3
0
0
1
2
0
0
0
0
0
0
0
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COc1ccccc1NC(=O)CC[C@@H]1N=C(O)N(Cc2ccco2)C1=O
2.3319
0.792274
2.991435
COc1ccccc1NC(=O)CC[C@@H]1N=C(O)N(Cc2ccco2)C1=O
14
3
0
11
3
0
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2
1
0
0
0
0
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0
0
0
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0