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
CCCN(C[C@@H]1CN(C)CCO1)c1ccc(N)cc1
1.8158
0.828512
2.893139
CCCN(C[C@@H]1CN(C)CCO1)c1ccc(N)cc1
14
0
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCN(C(=O)Nc1ccc(F)nc1)[C@@H]1CCS(=O)(=O)C1
1.2616
0.862452
2.953005
CCN(C(=O)Nc1ccc(F)nc1)[C@@H]1CCS(=O)(=O)C1
12
3
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C=CC[NH+](CC(=O)[O-])Cc1ccnc(C#N)c1
-1.72592
0.626276
4.857974
C=CC[NH+](CC(=O)[O-])Cc1ccnc(C#N)c1
8
2
1
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
COc1ccc(C)cc1C1(CNS(=O)(=O)N2CCCCCC2)CCOCC1
2.76222
0.798379
2.552758
COc1ccc(C)cc1C1(CNS(=O)(=O)N2CCCCCC2)CCOCC1
21
2
0
6
3
0
0
0
2
1
0
0
0
0
0
0
0
0
0
CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)C(c2ccccc2)c2ccccc2)C1
2.5742
0.822845
3.596746
CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)C(c2ccccc2)c2ccccc2)C1
15
1
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ncccc1NC(=O)NC[C@H]1CCC[C@H]1C(=O)[O-]
0.67772
0.860075
3.43134
Cc1ncccc1NC(=O)NC[C@H]1CCC[C@H]1C(=O)[O-]
13
2
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc([O-])nn1
-0.2385
0.824012
4.62967
O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc([O-])nn1
12
1
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(C)c(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)c1
3.92554
0.733095
2.479744
Cc1ccc(C)c(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)c1
6
3
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O
4.75474
0.357876
2.559241
COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O
11
3
0
23
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
COc1c(N)cc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl
5.0458
0.634603
2.482805
COc1c(N)cc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl
7
0
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=c1c2ccccc2cnn1C/C([O-])=N/c1nc([C@H]2CCCO2)n[nH]1
0.4566
0.555497
3.766913
O=c1c2ccccc2cnn1C/C([O-])=N/c1nc([C@H]2CCCO2)n[nH]1
10
2
0
16
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
O=C(/C=C(\c1ccccc1)C(F)(F)F)NC[C@H]1CCN(c2ccccc2)C1
4.275
0.760452
2.73381
O=C(/C=C(\c1ccccc1)C(F)(F)F)NC[C@H]1CCN(c2ccccc2)C1
15
2
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc([C@H]2C[NH2+]C[C@H](C3CC3)O2)cc1F
1.54742
0.835664
4.233229
Cc1ccc([C@H]2C[NH2+]C[C@H](C3CC3)O2)cc1F
13
0
0
6
3
1
0
0
2
0
0
0
0
0
0
0
0
0
0
CC1(CNC(=O)Cc2cccs2)Cc2ccccc2C1
3.2119
0.90402
2.448886
CC1(CNC(=O)Cc2cccs2)Cc2ccccc2C1
10
1
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
CCC[NH2+]C[C@H]1CCCO[C@@H]1c1ccc(OC(C)C)cc1
2.9149
0.777579
3.879932
CCC[NH2+]C[C@H]1CCCO[C@@H]1c1ccc(OC(C)C)cc1
16
0
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
NC(=O)C[NH+](CC(=O)N1CCC[C@@H](C(F)(F)F)C1)C1CCCC1
0.1001
0.767814
4.389734
NC(=O)C[NH+](CC(=O)N1CCC[C@@H](C(F)(F)F)C1)C1CCCC1
22
2
0
0
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCc1nn(C)c(OC)c1CNC(=O)N1CCN(Cc2ccncc2)CC1
1.4135
0.838502
2.512676
CCc1nn(C)c(OC)c1CNC(=O)N1CCN(Cc2ccncc2)CC1
17
1
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC1(C)C(=O)NCCN1C(=O)[C@H]1CCC(=O)N(Cc2ccccn2)C1
0.5572
0.885198
3.112782
CC1(C)C(=O)NCCN1C(=O)[C@H]1CCC(=O)N(Cc2ccccn2)C1
18
3
0
6
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CN(C)c1cccc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1
1.5826
0.86346
3.070475
CN(C)c1cccc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1
20
0
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C([O-])CSc1nnc(-c2cccc(Cl)c2)n1CC(=O)[O-]
-0.8096
0.668109
3.039779
O=C([O-])CSc1nnc(-c2cccc(Cl)c2)n1CC(=O)[O-]
9
2
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
3.0489
0.580414
3.155661
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
14
3
0
18
5
0
0
2
3
0
0
0
0
0
0
0
0
0
0
COCCCNC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23
3.3754
0.299243
2.60839
COCCCNC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23
11
2
0
24
5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
Cc1cccc(C(C)C)c1NC(=O)C(=O)NC[C@H](C)C#N
2.3328
0.83481
2.744127
Cc1cccc(C(C)C)c1NC(=O)C(=O)NC[C@H](C)C#N
12
2
1
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
3.4707
0.914941
2.194976
O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
11
2
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COC(=O)c1oc(CN2C[C@H](C)OC[C@@H]2c2ccccc2)cc1C
3.33662
0.790673
3.250208
COC(=O)c1oc(CN2C[C@H](C)OC[C@@H]2c2ccccc2)cc1C
14
1
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COc1ccc(O)c(C(=O)N2CCO[C@@H](C(N)=S)C2)c1
0.5279
0.807103
2.877539
COc1ccc(O)c(C(=O)N2CCO[C@@H](C(N)=S)C2)c1
13
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(Cl)c([N+](=O)[O-])c1
4.9212
0.415719
2.603068
O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1ccc(Cl)c([N+](=O)[O-])c1
12
3
0
17
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCOC[C@@H]1CCN(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)C1
1.4344
0.804783
4.488879
CCOC[C@@H]1CCN(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)C1
25
1
0
0
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(Nc2ccccc2C(=O)[O-])nc(N2CCCCC2)n1
1.88242
0.934124
2.516108
Cc1cc(Nc2ccccc2C(=O)[O-])nc(N2CCCCC2)n1
12
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@H](Nc1ccc2c(c1)NC(=O)CO2)C(=O)N1c2ccccc2C[C@H]1C
2.7957
0.886519
3.138892
C[C@H](Nc1ccc2c(c1)NC(=O)CO2)C(=O)N1c2ccccc2C[C@H]1C
15
2
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
C=CCc1cc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc(OC)c1OC
2.9157
0.551945
2.478484
C=CCc1cc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc(OC)c1OC
17
2
0
17
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
Cc1ccn2c(=O)c(C(=O)N(C)C[C@@H]3CCCO3)cnc2c1
1.25392
0.865854
2.904063
Cc1ccn2c(=O)c(C(=O)N(C)C[C@@H]3CCCO3)cnc2c1
11
2
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1
2.6158
0.919895
2.039605
Cc1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1
12
1
1
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C2)nc1
1.78552
0.698643
2.802182
Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C2)nc1
14
2
0
17
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
C[C@@H](CC1CC1)[NH2+][C@H](C)c1ccc(F)cn1
2.0337
0.816792
4.201029
C[C@@H](CC1CC1)[NH2+][C@H](C)c1ccc(F)cn1
11
0
0
6
2
1
0
0
1
0
0
0
0
0
0
0
0
0
0
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
2.153
0.547633
2.316319
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
14
4
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
COc1ccccc1NC(=O)[C@@]1(c2ccccc2)CC1(Cl)Cl
4.1493
0.819264
2.669732
COc1ccccc1NC(=O)[C@@]1(c2ccccc2)CC1(Cl)Cl
11
1
0
12
3
1
0
0
2
0
0
0
0
0
0
0
0
0
0
CC[C@H]1CCCC[C@H]1NC(=O)NNC(=O)c1ccc(Cl)cc1OC
3.2614
0.714796
2.932794
CC[C@H]1CCCC[C@H]1NC(=O)NNC(=O)c1ccc(Cl)cc1OC
17
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
1.3775
0.603782
4.095729
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
18
1
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCc1cc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)ccn1
2.8283
0.888471
2.666058
CCc1cc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)ccn1
13
2
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCN(CC)c1ccc([C@@H]2Nc3c(C(=O)N4CCC(C)CC4)cccc3[C@H]3C=CC[C@@H]32)cc1
6.2314
0.555708
3.539336
CCN(CC)c1ccc([C@@H]2Nc3c(C(=O)N4CCC(C)CC4)cccc3[C@H]3C=CC[C@@H]32)cc1
23
2
0
12
5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
COc1ccc(CN2CCN(C(=O)[C@H]3CCC[NH+]3C)CC2)c(OC(C)C)c1
0.8037
0.810991
3.835768
COc1ccc(CN2CCN(C(=O)[C@H]3CCC[NH+]3C)CC2)c(OC(C)C)c1
22
1
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC(=O)NCC[C@H]1CN(Cc2cc3ccccc3[nH]c2=O)CCO1
1.2551
0.876021
2.757532
CC(=O)NCC[C@H]1CN(Cc2cc3ccccc3[nH]c2=O)CCO1
13
2
0
11
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
1.9952
0.633466
2.161924
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
19
3
0
6
2
0
0
0
1
1
0
0
0
0
0
0
0
0
0
C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
2.7171
0.629593
4.566945
C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]21
21
2
1
6
4
0
0
3
1
0
0
0
0
0
0
0
0
0
0
COc1ccc(CNc2nnc3n2CCCCC3)c(OC)c1
2.6338
0.916687
2.330784
COc1ccc(CNc2nnc3n2CCCCC3)c(OC)c1
13
0
0
11
3
0
0
1
1
1
0
0
0
0
0
0
0
0
0
COc1ccc(C[NH+]2CCCn3nc(CNC(=O)N(C)C)cc3C2)cc1C
0.96012
0.833757
4.033255
COc1ccc(C[NH+]2CCCn3nc(CNC(=O)N(C)C)cc3C2)cc1C
17
1
0
11
3
0
0
1
1
1
0
0
0
0
0
0
0
0
0
CSC[C@@H]1CCN(c2nccc(OCc3ccccc3)n2)C1
3.2449
0.804861
2.793062
CSC[C@@H]1CCN(c2nccc(OCc3ccccc3)n2)C1
12
0
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc([C@@H]2CSCCN2C(=O)C[NH+](C)Cc2nnc(C)n2C)cc1
0.76334
0.853782
4.153654
Cc1ccc([C@@H]2CSCCN2C(=O)C[NH+](C)Cc2nnc(C)n2C)cc1
16
1
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@@H]1CCC[C@@](O)(c2ccc(Cl)cc2F)CC1
4.2669
0.7141
2.976134
C[C@@H]1CCC[C@@](O)(c2ccc(Cl)cc2F)CC1
12
0
0
6
2
0
0
0
1
1
0
0
0
0
0
0
0
0
0
C[C@@H](CC[NH2+]C1CCC(c2ccccc2)CC1)[S@](C)=O
2.4333
0.858656
4.237915
C[C@@H](CC[NH2+]C1CCC(c2ccccc2)CC1)[S@](C)=O
14
1
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC1(C)C[NH+](CC(=O)Nc2nc3c(s2)CCCC3)CCS1
1.3707
0.891347
4.349783
CC1(C)C[NH+](CC(=O)Nc2nc3c(s2)CCCC3)CCS1
17
1
0
5
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
[NH3+]CCc1ccc(C(=O)N2CCO[C@H](C(F)(F)F)C2)cc1
0.8743
0.914707
3.293988
[NH3+]CCc1ccc(C(=O)N2CCO[C@H](C(F)(F)F)C2)cc1
15
1
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC(C)Oc1cccnc1C(=O)NCc1ccc(-n2ccnc2)cc1
2.9845
0.743681
2.242859
CC(C)Oc1cccnc1C(=O)NCc1ccc(-n2ccnc2)cc1
9
1
0
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCc1nn(C)cc1C[NH2+]CCn1ccnc1
-0.0574
0.733398
3.798243
CCc1nn(C)cc1C[NH2+]CCn1ccnc1
8
0
0
10
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4cccc(OC)c4)CC3)C2=O)cc1
1.7155
0.723208
3.659535
COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4cccc(OC)c4)CC3)C2=O)cc1
20
2
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1=O
3.1574
0.601287
2.577135
CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1=O
15
3
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N1CCCCC1
0.0526
0.667352
3.638066
C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N1CCCCC1
16
2
0
0
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCC[C@@](C)(C/C=C/c1ccccc1)C(=O)[O-]
2.6462
0.752102
3.233658
CCC[C@@](C)(C/C=C/c1ccccc1)C(=O)[O-]
9
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CCC[C@@](C)(C[NH2+]C(C)C)C[C@H]1CSc2ccccc21
4.0442
0.772905
4.355509
CCC[C@@](C)(C[NH2+]C(C)C)C[C@H]1CSc2ccccc21
15
0
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
NC(=O)N1CCC[C@@H](C(=O)Oc2ccc(Br)cc2)C1
2.1452
0.670472
2.474108
NC(=O)N1CCC[C@@H](C(=O)Oc2ccc(Br)cc2)C1
12
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCn1ncc2c(C(=O)Nc3cc(OC)c(OC)cc3Cl)cc(-c3cccs3)nc21
5.1026
0.431091
2.363043
CCn1ncc2c(C(=O)Nc3cc(OC)c(OC)cc3Cl)cc(-c3cccs3)nc21
11
1
0
21
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
C[NH+](CC(=O)N[C@H]1CCCc2ccccc21)Cc1cccc(Cl)c1Cl
3.2019
0.811022
3.720809
C[NH+](CC(=O)N[C@H]1CCCc2ccccc21)Cc1cccc(Cl)c1Cl
14
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CCc1ccc([C@H](COC)NC(=O)[C@@H]2CSC(=O)N2)o1
1.4707
0.839267
3.631303
CCc1ccc([C@H](COC)NC(=O)[C@@H]2CSC(=O)N2)o1
14
2
0
5
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccc(-n2cncn2)c(F)c1
0.3167
0.873972
3.953988
C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccc(-n2cncn2)c(F)c1
11
1
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
C[NH+](CCCCN1C(=O)c2ccccc2C1=O)C1CCCCC1
1.9102
0.647377
3.531907
C[NH+](CCCCN1C(=O)c2ccccc2C1=O)C1CCCCC1
17
2
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COC(=O)c1ccc(COC(=O)c2sc(-c3cccs3)nc2C)o1
3.91662
0.618196
2.402535
COC(=O)c1ccc(COC(=O)c2sc(-c3cccs3)nc2C)o1
9
2
0
15
3
0
0
3
0
0
0
0
0
0
0
0
0
0
0
O=C(c1cccnc1Oc1ccccc1)N1CCC[C@@H](n2cccn2)C1
3.5477
0.706201
2.727764
O=C(c1cccnc1Oc1ccccc1)N1CCC[C@@H](n2cccn2)C1
11
1
0
17
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
O=c1ccc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2o1
3.2802
0.411956
1.968033
O=c1ccc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2o1
5
2
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@H](C(=O)Nc1c(-c2cccs2)nc2ccccn12)n1cncn1
2.854
0.61603
3.025974
C[C@H](C(=O)Nc1c(-c2cccs2)nc2ccccn12)n1cncn1
6
1
0
20
4
0
0
3
1
0
0
0
0
0
0
0
0
0
0
CSc1nnnn1-c1cccc(NC(=O)c2cnc(C)cn2)c1
1.73492
0.734163
2.349371
CSc1nnnn1-c1cccc(NC(=O)c2cnc(C)cn2)c1
7
1
0
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCc2cccs2)cc1C
2.83534
0.597272
2.787994
Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCc2cccs2)cc1C
9
3
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
3.81737
0.615641
3.175958
CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
11
1
2
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Fc1ccccc1[C@@H]1N=[NH+]C(=S)N1/N=C/c1ccc(Cl)cc1
2.6451
0.690404
3.702455
Fc1ccccc1[C@@H]1N=[NH+]C(=S)N1/N=C/c1ccc(Cl)cc1
9
3
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC[NH+]1CCN(c2ccccc2C[NH+]2CC[C@H]3[C@H](CCCN3C3CC3)C2)CC1
0.443
0.782299
5.225061
CC[NH+]1CCN(c2ccccc2C[NH+]2CC[C@H]3[C@H](CCCN3C3CC3)C2)CC1
26
0
0
6
5
1
0
0
4
0
0
0
0
0
0
0
0
0
0
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
2.0662
0.82374
2.683321
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
9
2
1
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cn1c(=O)c(C(=O)Nc2ccccc2C#N)cc2cccnc21
2.05748
0.788151
2.185096
Cn1c(=O)c(C(=O)Nc2ccccc2C#N)cc2cccnc21
5
2
1
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
O=C(Nc1nnc(C2CCCCC2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1
3.2182
0.777849
2.509153
O=C(Nc1nnc(C2CCCCC2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1
18
3
0
10
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
O=C(NCCNC(=O)[C@@H]1CC=CCC1)[C@@H]1CC=CCC1
1.9314
0.598727
3.248729
O=C(NCCNC(=O)[C@@H]1CC=CCC1)[C@@H]1CC=CCC1
17
4
0
0
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCO[C@H]1C[C@@H](Nc2cc(C)cc(F)c2)C12CCCC2
4.28382
0.850094
3.800486
CCO[C@H]1C[C@@H](Nc2cc(C)cc(F)c2)C12CCCC2
16
0
0
6
3
0
1
1
1
0
0
0
0
0
0
0
0
0
0
COc1cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c2cc1Cl
1.44242
0.780401
2.359886
COc1cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c2cc1Cl
16
2
0
11
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)C1=NN(c2ccccc2)C(=O)CN1
0.4725
0.682722
4.020859
O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)C1=NN(c2ccccc2)C(=O)CN1
17
3
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(N)=O)cc1
3.7624
0.636974
2.309071
COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(N)=O)cc1
13
3
0
17
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
CNC(=O)COC(=O)Cc1c(C)nn(CC(C)C)c1C
0.98764
0.800369
2.291668
CNC(=O)COC(=O)Cc1c(C)nn(CC(C)C)c1C
13
2
0
5
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
CCCN1CCC([NH2+]CC(C)(C)C(=O)[O-])CC1
-0.7997
0.693904
3.955857
CCCN1CCC([NH2+]CC(C)(C)C(=O)[O-])CC1
16
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)cc3)cc12
3.2803
0.617463
2.146087
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)cc3)cc12
10
2
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
COC(=O)CC(=O)N1CCN(c2ccc(C)cc2C)CC1
1.51514
0.631315
1.988085
COC(=O)CC(=O)N1CCN(c2ccc(C)cc2C)CC1
14
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
1.9749
0.373111
4.657738
C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
21
5
0
6
6
1
0
1
4
0
0
0
0
0
0
0
0
0
0
CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+](C)CCC#N
1.95548
0.810036
4.130685
CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+](C)CCC#N
13
1
1
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CCN1CCO[C@H](C(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)C1
1.6708
0.817054
2.585489
CCN1CCO[C@H](C(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)C1
15
2
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC(C)[C@H](N[C@@H](C)c1ccccc1OC(F)F)C(=O)N1CCCC1
3.5856
0.804318
2.978662
CC(C)[C@H](N[C@@H](C)c1ccccc1OC(F)F)C(=O)N1CCCC1
18
1
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C#CCNCc1nnc(C)n1C(C)C
0.89022
0.57752
2.996832
C#CCNCc1nnc(C)n1C(C)C
8
0
1
5
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
O=C(NCCc1ccccc1)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1
4.441
0.597162
2.868727
O=C(NCCc1ccccc1)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1
14
2
0
18
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
2.75282
0.820917
2.441357
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
11
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3cccnc3)n3c2CSC3)c1
4.9367
0.414413
2.526417
O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3cccnc3)n3c2CSC3)c1
12
2
0
23
5
0
0
2
3
0
0
0
0
0
0
0
0
0
0
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
1.9766
0.68423
2.183712
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
10
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(C(=O)N[C@H](c2noc(C)n2)c2ccccc2F)cc1
3.34494
0.783834
2.692285
Cc1ccc(C(=O)N[C@H](c2noc(C)n2)c2ccccc2F)cc1
8
1
0
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@@H]1OCC[C@@H]1C(=O)NCc1ccccc1C#CC[NH3+]
0.3212
0.796916
3.903069
C[C@@H]1OCC[C@@H]1C(=O)NCc1ccccc1C#CC[NH3+]
13
1
1
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COC(OC)[C@@](C)(O)C=C(C)C
1.3225
0.521564
3.796715
COC(OC)[C@@](C)(O)C=C(C)C
10
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O
1.06288
0.661432
2.624405
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O
14
4
1
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0