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
CCOC(=O)[C@H](C)Nc1ccc2oc(=O)[nH]c2c1
1.4846
0.810706
2.777066
CCOC(=O)[C@H](C)Nc1ccc2oc(=O)[nH]c2c1
7
2
0
10
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1ccccc1C(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O
3.40352
0.497509
2.487844
Cc1ccccc1C(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O
5
2
0
27
5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
3.7502
0.756055
2.235884
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
10
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCC(CC)CNC(=O)NCCc1cccs1
3.026
0.762871
2.212278
CCC(CC)CNC(=O)NCCc1cccs1
11
1
0
5
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Cc1cncc(NC(=O)C(=O)N[C@H](C)[C@H](C)N2CCOCC2)c1
0.55392
0.807267
3.240731
Cc1cncc(NC(=O)C(=O)N[C@H](C)[C@H](C)N2CCOCC2)c1
16
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1
3.0926
0.665995
1.854101
CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1
8
2
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1nn(CC(C)C)c(Cl)c1[C@H]1CCCN1C(=O)NCc1ncn(C)n1
2.67612
0.861983
3.473888
Cc1nn(CC(C)C)c(Cl)c1[C@H]1CCCN1C(=O)NCc1ncn(C)n1
17
1
0
10
3
0
0
3
0
0
0
0
0
0
0
0
0
0
0
COc1cc(C)ccc1OCC(=O)Nc1cccc(C(C)C)c1
4.14452
0.837938
1.704618
COc1cc(C)ccc1OCC(=O)Nc1cccc(C(C)C)c1
11
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
1.8597
0.796431
3.331216
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
17
2
0
11
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)Nc1nccs1
3.3925
0.897758
3.270578
CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)Nc1nccs1
17
2
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCC[NH2+][C@H]1[C@@H](C[NH+]2CCC(O)CC2)CCC1(C)C
-0.1958
0.657334
5.79873
CCC[NH2+][C@H]1[C@@H](C[NH+]2CCC(O)CC2)CCC1(C)C
20
0
0
0
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CN(C)C(=O)C[C@H](C#N)Nc1cccc(Cl)c1
2.12238
0.895301
2.808699
CN(C)C(=O)C[C@H](C#N)Nc1cccc(Cl)c1
9
1
1
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)OC)cc1
3.2538
0.767376
2.147788
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)OC)cc1
12
3
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C1CC1
4.5745
0.566609
2.197402
Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C1CC1
12
1
0
17
4
1
0
1
2
0
0
0
0
0
0
0
0
0
0
CCc1ccc(CC(CO)(CO)c2ccccc2Cl)cc1
3.3675
0.842459
2.321055
CCc1ccc(CC(CO)(CO)c2ccccc2Cl)cc1
10
0
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1c([C@H]2CCC[NH+]2Cc2ccc([C@@H]3C[C@@H]3C)o2)cnn1C
2.36492
0.941413
4.952965
Cc1c([C@H]2CCC[NH+]2Cc2ccc([C@@H]3C[C@@H]3C)o2)cnn1C
15
0
0
10
4
1
0
3
0
0
0
0
0
0
0
0
0
0
0
CCc1nc(NC(=O)CN2CC[S@](=O)C(C)(C)C2)sc1C
1.79532
0.921258
3.586062
CCc1nc(NC(=O)CN2CC[S@](=O)C(C)(C)C2)sc1C
15
2
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Oc1cccc(C[C@@H]2Cc3ccccc3[C@@H]2Br)c1
4.2432
0.789491
2.968173
Oc1cccc(C[C@@H]2Cc3ccccc3[C@@H]2Br)c1
8
0
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[NH2+][C@@H](CCC(F)(F)F)c1ccc(F)cc1C
2.71092
0.787535
3.747022
C[NH2+][C@@H](CCC(F)(F)F)c1ccc(F)cc1C
11
0
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc([C@](C)([NH3+])c2ccc(F)cc2C)cc1F
3.08704
0.850521
3.146436
Cc1ccc([C@](C)([NH3+])c2ccc(F)cc2C)cc1F
8
0
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
OC/C=C/c1cccc(C(F)(F)F)c1
2.7109
0.777622
2.140444
OC/C=C/c1cccc(C(F)(F)F)c1
7
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CN(C[C@@H](O)C1CC1)c1ncnc2c1c(Br)nn2C
1.3329
0.92836
3.496199
CN(C[C@@H](O)C1CC1)c1ncnc2c1c(Br)nn2C
11
0
0
10
3
1
0
1
1
0
0
0
0
0
0
0
0
0
0
CCCc1[nH]nc(O)c1Cc1c(F)cccc1Cl
3.4511
0.873281
2.682253
CCCc1[nH]nc(O)c1Cc1c(F)cccc1Cl
8
0
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C#CCOC(=O)c1cnc(SC)n1-c1ccccc1
2.3842
0.487049
2.46079
C#CCOC(=O)c1cnc(SC)n1-c1ccccc1
7
1
1
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COC(=O)CCC(=O)NCc1ccc(Cl)nc1
1.3044
0.644213
1.934668
COC(=O)CCC(=O)NCc1ccc(Cl)nc1
9
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CCc1onc(C)c1NC(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1
3.41932
0.749549
3.010774
CCc1onc(C)c1NC(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1
14
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1nnc(-c2ccc(NC(=O)c3ccc(-n4cccc4)nc3)cc2)o1
3.48302
0.598328
2.256828
Cc1nnc(-c2ccc(NC(=O)c3ccc(-n4cccc4)nc3)cc2)o1
6
1
0
22
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
COc1ccccc1CCN1CCCc2c(C)nc([C@@H]3CCCN3C(=O)C[NH+](C)C)nc21
1.59692
0.717839
3.727858
COc1ccccc1CCN1CCCc2c(C)nc([C@@H]3CCCN3C(=O)C[NH+](C)C)nc21
22
1
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
Fc1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ncnn21
4.947
0.579728
2.943759
Fc1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ncnn21
9
1
0
17
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
O=[N+]([O-])/N=c1\nc(C(F)(F)F)cc([O-])[nH]1
-0.4055
0.534668
4.018401
O=[N+]([O-])/N=c1\nc(C(F)(F)F)cc([O-])[nH]1
7
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
COCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
2.9437
0.905963
1.83118
COCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
10
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
Cc1cn2c(CN3[C@@H](C)COC[C@H]3C)c(C)nc2s1
2.62184
0.843564
3.797258
Cc1cn2c(CN3[C@H](C)COC[C@@H]3C)c(C)nc2s1
12
0
0
9
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
1.4806
0.533433
2.775969
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
19
3
0
11
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1cnc(SCC[C@H]2CCCC2=O)nc1
2.63642
0.593151
3.120511
Cc1cnc(SCC[C@H]2CCCC2=O)nc1
10
1
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COC(=O)C[C@@H](NC(=O)c1ccco1)c1cccs1
2.3753
0.853676
2.612467
COC(=O)C[C@@H](NC(=O)c1ccco1)c1cccs1
8
2
0
10
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
Cc1ccc2c(c1)c(C[NH2+][C@H](C)Cn1ccnc1)nn2C
1.23032
0.775117
3.836031
Cc1ccc2c(c1)c(C[NH2+][C@H](C)Cn1ccnc1)nn2C
8
0
0
15
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(CNC(=O)N2CCC[NH+](C(C)C)CC2)cc1F
1.34272
0.878208
3.683741
Cc1ccc(CNC(=O)N2CCC[NH+](C(C)C)CC2)cc1F
16
1
0
6
2
0
0
0
1
1
0
0
0
0
0
0
0
0
0
Cc1nn(-c2ccccc2)cc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
2.30922
0.798552
2.639692
Cc1nn(-c2ccccc2)cc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
19
1
0
11
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)NCC(C)(C)CC(C)C)C1
3.4596
0.762737
3.17972
CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)NCC(C)(C)CC(C)C)C1
21
2
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
COCc1cc(Cn2ccc3nc(OC)c(C#N)cc3c2=O)n[nH]1
1.19458
0.764461
2.864335
COCc1cc(Cn2ccc3nc(OC)c(C#N)cc3c2=O)n[nH]1
8
1
1
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCn1nc(C)c(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2c(C)nn(CC)c2C)c1C
4.68236
0.723139
3.755153
CCn1nc(C)c(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2c(C)nn(CC)c2C)c1C
21
3
1
10
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc1
4.59822
0.5376
2.04747
COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc1
8
1
0
22
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CNC(=O)c1cccc(C[NH2+][C@@H]2CCSc3c(Cl)cccc32)c1
3.0001
0.883433
3.70962
CNC(=O)c1cccc(C[NH2+][C@@H]2CCSc3c(Cl)cccc32)c1
12
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@H](NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
2.8226
0.870567
2.486105
C[C@H](NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
15
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CC(=O)N(/C=C/c1sc2ccccc2[n+]1C)c1ccccc1
3.7496
0.65651
2.76955
CC(=O)N(/C=C/c1sc2ccccc2[n+]1C)c1ccccc1
6
2
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CNc1ccc(C(F)(F)F)cc1C(=O)NCCS(N)(=O)=O
0.7654
0.756304
2.282306
CNc1ccc(C(F)(F)F)cc1C(=O)NCCS(N)(=O)=O
12
3
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CCOc1ccc2nc(NC(=O)C[NH+]3CCC(c4nnc(SC)n4C)CC3)sc2c1
1.9464
0.541687
3.521519
CCOc1ccc2nc(NC(=O)C[NH+]3CCC(c4nnc(SC)n4C)CC3)sc2c1
17
1
0
15
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
C[NH+](Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1
3.9944
0.383837
3.588201
C[NH+](Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1
9
0
0
27
5
0
0
2
3
0
0
0
0
0
0
0
0
0
0
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2ccc(Br)cc2s1
4.3588
0.671481
2.133065
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2ccc(Br)cc2s1
10
1
0
16
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1ncc([C@@H](C)[NH2+]Cc2ccccc2C)s1
2.58454
0.881674
3.761854
Cc1ncc([C@@H](C)[NH2+]Cc2ccccc2C)s1
7
0
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C[C@@H]1C[NH+](Cc2ccc(O)c(Cl)c2)Cc2ccccc2O1
2.4116
0.893401
4.080962
C[C@@H]1C[NH+](Cc2ccc(O)c(Cl)c2)Cc2ccccc2O1
11
0
0
12
3
0
0
0
2
1
0
0
0
0
0
0
0
0
0
CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ccccn2)cc1
4.1837
0.587603
2.424718
CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ccccn2)cc1
10
2
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
COc1cccc(C2=C[C@@H](C(=O)NC3CCCCCC3)N=N2)c1
3.7095
0.837148
3.139203
COc1cccc(C2=C[C@@H](C(=O)NC3CCCCCC3)N=N2)c1
16
3
0
6
3
0
0
1
1
1
0
0
0
0
0
0
0
0
0
CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
2.4015
0.744684
2.818455
CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
14
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CCN[C@@]1(C(N)=O)CCC[C@@H]([NH+](CC)C2CC2)C1
-0.1702
0.636094
5.029409
CCN[C@@]1(C(N)=O)CCC[C@@H]([NH+](CC)C2CC2)C1
18
1
0
0
2
1
0
0
1
0
0
0
0
0
0
0
0
0
0
[NH3+][C@H](Cc1ccc(Br)s1)[C@H]1CN2CCC[C@@H]2CO1
1.5268
0.920478
4.347135
[NH3+][C@H](Cc1ccc(Br)s1)[C@H]1CN2CCC[C@@H]2CO1
15
0
0
5
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(C)c(CC(=O)N(CC(=O)[O-])CC(F)(F)F)c1
0.98674
0.826238
2.767641
Cc1ccc(C)c(CC(=O)N(CC(=O)[O-])CC(F)(F)F)c1
13
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
COCCc1noc(-c2ccc(N[C@@H]3CCCc4ccccc43)nc2)n1
3.81
0.706344
2.886705
COCCc1noc(-c2ccc(N[C@@H]3CCCc4ccccc43)nc2)n1
12
0
0
17
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)CC2CCCCC2)c1
4.3088
0.82404
2.187444
CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)CC2CCCCC2)c1
16
3
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=C(N[C@H]1CCSc2ccccc21)[C@H]1CCN(c2cccc(Br)c2)C1=O
4.1553
0.714492
3.191642
O=C(N[C@H]1CCSc2ccccc21)[C@H]1CCN(c2cccc(Br)c2)C1=O
15
2
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
Cc1nc(S[C@@H](C)C(=O)NC2CC2)nc(C)c1C
2.16106
0.67158
2.701516
Cc1nc(S[C@@H](C)C(=O)NC2CC2)nc(C)c1C
12
1
0
6
2
1
0
0
1
0
0
0
0
0
0
0
0
0
0
CCN(CC)C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1
2.6957
0.905533
2.109189
CCN(CC)C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1
15
2
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1cc(CN2CCN(S(=O)(=O)N(C)CCC#N)CC2)no1
0.1909
0.758912
2.587209
Cc1cc(CN2CCN(S(=O)(=O)N(C)CCC#N)CC2)no1
15
2
1
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
2.4553
0.755171
2.768687
Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
13
1
0
16
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCn1c(SCC(N)=O)nnc1-c1cccc(C)c1
1.85082
0.851333
2.026214
CCn1c(SCC(N)=O)nnc1-c1cccc(C)c1
8
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C[NH2+]CCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
0.5917
0.655927
3.304214
C[NH2+]CCCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
11
2
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1
4.65492
0.603801
2.511135
Cc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1
9
3
0
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(C(=O)CSc2nnc(C(C)(C)C)n2N)ccc1Br
3.33532
0.489006
2.427811
Cc1cc(C(=O)CSc2nnc(C(C)(C)C)n2N)ccc1Br
11
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
2.87474
0.797013
4.204212
Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
16
1
0
10
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)c(OC)c1
4.0755
0.719715
2.938367
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)c(OC)c1
14
2
0
16
5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
Cc1nnc2n1C[C@H](C(=O)Nc1ccc(Cl)cc1NC(=O)c1ccco1)CC2
3.28632
0.688506
2.943292
Cc1nnc2n1C[C@H](C(=O)Nc1ccc(Cl)cc1NC(=O)c1ccco1)CC2
13
2
0
16
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
CCc1nc(CN2CC[NH+](C[C@H]3CCC[C@H](C)C3)CC2)no1
1.1588
0.897791
4.428123
CCc1nc(CN2CC[NH+](C[C@H]3CCC[C@H](C)C3)CC2)no1
19
0
0
5
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COC(=O)C(C)(C)C[NH+](C)C[C@H]1CCCO1
-0.1207
0.690281
4.435485
COC(=O)C(C)(C)C[NH+](C)C[C@H]1CCCO1
15
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Cc1ccc(CCNC(=O)NCCc2csc(N3CCCC3)n2)c(C)c1
3.44454
0.76619
2.287444
Cc1ccc(CCNC(=O)NCCc2csc(N3CCCC3)n2)c(C)c1
16
1
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)CCN1
1.3376
0.82575
2.234163
O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)CCN1
13
4
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
COC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C
0.61754
0.771307
2.747091
COC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C
12
3
0
5
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
CCc1ccccc1NC(=O)C(=O)NC[C@H](C)C[C@@H](C)O
1.7107
0.703932
2.875489
CCc1ccccc1NC(=O)C(=O)NC[C@H](C)C[C@@H](C)O
13
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccco2)c1
3.24052
0.647248
2.20766
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccco2)c1
10
2
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc2c(c1)C(=O)N(CCC(=O)NCC(C1CC1)C1CC1)C2=O
2.53352
0.774513
2.356274
Cc1ccc2c(c1)C(=O)N(CCC(=O)NCC(C1CC1)C1CC1)C2=O
19
3
0
6
4
2
0
1
1
0
0
0
0
0
0
0
0
0
0
CC[C@H](NC(=O)[C@H]1CN(C)CCO1)c1ccc(Br)cc1
2.347
0.91509
3.037615
CC[C@H](NC(=O)[C@H]1CN(C)CCO1)c1ccc(Br)cc1
14
1
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CN(C)c1ccc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)cn1
0.7895
0.7439
2.23204
CN(C)c1ccc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)cn1
7
3
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1ccc2nccc(C(=O)N3CCC[C@H](C(=O)c4cccc5ccccc45)C3)c2c1
5.43152
0.411688
2.614504
Cc1ccc2nccc(C(=O)N3CCC[C@H](C(=O)c4cccc5ccccc45)C3)c2c1
11
2
0
22
5
0
0
0
5
0
0
0
0
0
0
0
0
0
0
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)C1
3.667
0.858957
2.770739
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)C1
13
3
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
2.54712
0.709825
2.304982
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
18
4
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1ccc(-c2nc(CSc3ncn[nH]3)co2)c(C)c1
3.36884
0.730487
2.54689
Cc1ccc(-c2nc(CSc3ncn[nH]3)co2)c(C)c1
6
0
0
16
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
C[C@@H]1Cc2cc(-c3cc(CNC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)no3)ccc2O1
3.9877
0.611502
3.188066
C[C@@H]1Cc2cc(-c3cc(CNC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)no3)ccc2O1
17
2
0
17
5
0
0
3
2
0
0
0
0
0
0
0
0
0
0
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)CCOc2ccccc21
1.63364
0.677961
3.191215
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CN1C(=O)CCOc2ccccc21
20
4
0
11
4
0
0
2
1
1
0
0
0
0
0
0
0
0
0
COc1ccc(C(=O)Nc2nc(Cc3nc(-c4cccs4)no3)cs2)cc1OC
4.1149
0.454786
2.342796
COc1ccc(C(=O)Nc2nc(Cc3nc(-c4cccs4)no3)cs2)cc1OC
10
1
0
21
4
0
0
3
1
0
0
0
0
0
0
0
0
0
0
Cc1cccc2c(=O)n(CCC(=O)N(C)CCc3cccs3)cnc12
2.85762
0.678079
2.353618
Cc1cccc2c(=O)n(CCC(=O)N(C)CCc3cccs3)cnc12
9
2
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COc1ccc(Cc2noc(-c3ccc(CNS(C)(=O)=O)o3)n2)cc1
1.9782
0.687273
2.368999
COc1ccc(Cc2noc(-c3ccc(CNS(C)(=O)=O)o3)n2)cc1
9
2
0
16
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(OCC(=O)N/N=C2\C(=O)N(CCCC#N)c3ccccc32)cc1
2.5447
0.592276
2.300287
Cc1ccc(OCC(=O)N/N=C2\C(=O)N(CCCC#N)c3ccccc32)cc1
14
3
1
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCc1ccccc1NC(=S)N1CCC([NH+](C)C[C@H]2CCCO2)CC1
2.1039
0.788395
3.952485
CCc1ccccc1NC(=S)N1CCC([NH+](C)C[C@H]2CCCO2)CC1
20
1
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COCC[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(F)cc2F)CC1
-0.0392
0.645196
3.394332
COCC[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(F)cc2F)CC1
18
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
C[C@@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)C[C@@H](c2ccccc2)O1
4.6884
0.639781
2.95976
C[C@@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)C[C@@H](c2ccccc2)O1
11
1
0
16
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
COc1ccc(F)cc1NC(=O)NC[C@H]1CCO[C@H]1c1ccccc1
3.7336
0.843839
2.893475
COc1ccc(F)cc1NC(=O)NC[C@H]1CCO[C@H]1c1ccccc1
14
1
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C(c1cc(Cl)ccc1F)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
3.6389
0.539914
2.077329
O=C(c1cc(Cl)ccc1F)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
15
3
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C#CCOc1ccc(NC(=O)c2ccc(-c3nc(C)n[nH]3)cc2)cc1
3.04442
0.695902
2.353467
C#CCOc1ccc(NC(=O)c2ccc(-c3nc(C)n[nH]3)cc2)cc1
8
1
1
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C(c1coc(COc2ccc(F)cc2Cl)n1)N1CC([NH+]2CCCCC2)C1
1.9393
0.846417
3.507644
O=C(c1coc(COc2ccc(F)cc2Cl)n1)N1CC([NH+]2CCCCC2)C1
18
1
0
11
4
0
1
1
2
0
0
0
0
0
0
0
0
0
0
CCc1ccc([C@H](C)[NH+]2[C@@H](C(=O)[O-])C[C@H]3CCCC[C@H]32)s1
1.3374
0.92219
5.193912
CCc1ccc([C@H](C)[NH+]2[C@@H](C(=O)[O-])C[C@H]3CCCC[C@H]32)s1
17
1
0
5
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C2=O)c1
3.8078
0.598109
3.282418
COc1cccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)c1
14
2
0
17
5
0
0
3
2
0
0
0
0
0
0
0
0
0
0