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
CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1
5.0506
0.702012
2.084095
CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1
9
1
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@@H]1CC(Nc2cncc(-c3nncn3C)c2)C[C@@H](C)C1
3.1137
0.928975
3.432004
C[C@@H]1CC(Nc2cncc(-c3nncn3C)c2)C[C@@H](C)C1
12
0
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1
4.00022
0.690944
2.822753
CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1
20
2
0
11
4
0
0
1
2
1
0
0
0
0
0
0
0
0
0
N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C([O-])[C@H](C#N)C12CCCCC2
3.60956
0.789027
4.035182
N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C([O-])[C@H](C#N)C12CCCCC2
19
3
2
6
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br
2.6374
0.824369
5.091438
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br
12
0
0
5
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
COc1ccc(C(=O)N(C)[C@@H](C)C/C(N)=N/O)cc1O
0.9978
0.327297
2.852316
COc1ccc(C(=O)N(C)[C@@H](C)C/C(N)=N/O)cc1O
12
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1
2.3347
0.687612
2.627857
O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1
6
1
0
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N
4.2813
0.483079
3.073935
Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N
6
1
1
21
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+]
0.8801
0.835024
3.947933
C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+]
12
1
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc2nc(S[C@H](C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1
3.41742
0.645398
2.692306
Cc1ccc2nc(S[C@H](C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1
15
2
0
11
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1
2.3794
0.873136
2.7332
O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1
14
1
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C
3.61572
0.797804
3.350352
Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C
16
2
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1
1.8118
0.787346
3.077567
CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1
20
3
0
5
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1
0.613
0.525052
3.112533
CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1
17
3
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
4.22504
0.577049
2.429037
Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
15
3
0
18
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1
2.1622
0.80007
2.037915
CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1
16
3
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C
3.39202
0.329474
2.622178
Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C
13
3
0
21
5
0
0
2
3
0
0
0
0
0
0
0
0
0
0
CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1
3.8036
0.788499
2.940469
CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1
15
1
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H](C)c1cccc(F)c1F
2.2362
0.825488
3.878254
CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H](C)c1cccc(F)c1F
14
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
O=C(NCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1cccnc1
1.419
0.658575
3.194352
O=C(NCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1cccnc1
16
3
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=c1n(CCO)c2ccccc2n1CCO
-0.2124
0.776598
2.108635
O=c1n(CCO)c2ccccc2n1CCO
6
1
0
10
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COC(=O)Cc1csc(NC(=O)Cc2coc3cc(C)ccc23)n1
3.09442
0.710429
2.308817
COC(=O)Cc1csc(NC(=O)Cc2coc3cc(C)ccc23)n1
9
2
0
15
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc(N2CC[C@@H](NS(=O)(=O)c3ccccc3C)C2=O)cc1C
2.69566
0.909749
2.595621
Cc1ccc(N2CC[C@@H](NS(=O)(=O)c3ccccc3C)C2=O)cc1C
12
3
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1
1.4169
0.751938
2.906807
CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1
22
2
0
0
2
1
0
0
1
0
0
0
0
0
0
0
0
0
0
N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12
3.26928
0.919377
3.918602
N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12
11
0
1
12
4
1
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12
1.79382
0.934718
3.449086
Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12
13
2
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1
3.4512
0.819557
3.350933
CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1
16
3
0
12
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1
3.7738
0.622224
2.257848
C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1
10
3
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCc1ccc(N(Cc2ccc(C)s2)C(=O)c2ccc(=O)n(C)n2)cc1
3.55962
0.676123
2.398372
CCc1ccc(N(Cc2ccc(C)s2)C(=O)c2ccc(=O)n(C)n2)cc1
9
2
0
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCOC(=O)c1nnc2ccccc2c1N1CC[C@@H]([NH+](CC)CC)C1
1.3099
0.810674
3.88984
CCOC(=O)c1nnc2ccccc2c1N1CC[C@@H]([NH+](CC)CC)C1
15
1
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccnc(OC(C)(C)C)c1
2.9175
0.878348
2.458668
Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccnc(OC(C)(C)C)c1
11
2
1
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=C(O[C@H]1CCOC1)C1(c2ccc(Cl)c(Cl)c2)CCC1
3.7472
0.773968
2.933867
O=C(O[C@H]1CCOC1)C1(c2ccc(Cl)c(Cl)c2)CCC1
15
1
0
6
3
0
1
1
1
0
0
0
0
0
0
0
0
0
0
CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C
0.66112
0.820214
4.591978
CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C
14
1
0
5
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O
1.8531
0.773067
2.15878
O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O
4
2
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
2.4523
0.799313
2.276808
CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
11
3
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=[N+]([O-])c1c(Nc2cccc3ncccc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1
4.6566
0.323171
2.39971
O=[N+]([O-])c1c(Nc2cccc3ncccc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1
13
1
0
23
5
0
0
0
5
0
0
0
0
0
0
0
0
0
0
O=C(CCCO)Nc1ccc(F)cc1F
1.6758
0.80881
1.728031
O=C(CCCO)Nc1ccc(F)cc1F
8
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
NC(=O)CCOc1ccc(NC(=O)C[C@H]2CCc3ccccc32)cc1
2.9994
0.805668
2.459114
NC(=O)CCOc1ccc(NC(=O)C[C@H]2CCc3ccccc32)cc1
13
2
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC(=O)c1c(O)cccc1COc1ccccc1
3.1738
0.825498
1.81042
CC(=O)c1c(O)cccc1COc1ccccc1
6
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)no2)cn1
4.0031
0.603371
3.00157
CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)no2)cn1
14
2
0
16
4
0
0
2
1
1
0
0
0
0
0
0
0
0
0
Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C
4.31024
0.524624
2.522851
Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C
10
1
0
21
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1
3.55504
0.880928
3.166322
Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1
16
1
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCn1cc(C(=O)N[C@H]2CC(=O)N(C)C2)c(C(C)C)n1
0.9869
0.905427
3.100388
CCn1cc(C(=O)N[C@H]2CC(=O)N(C)C2)c(C(C)C)n1
14
2
0
5
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C
5.1694
0.60464
2.394034
COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C
11
1
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
COc1ccc([C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1
4.2683
0.731483
2.121841
COc1ccc([C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1
8
1
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1
3.3055
0.718284
2.688927
O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1
9
1
0
17
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1
3.92
0.558888
2.616749
C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1
20
2
0
12
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
C=CCN(C(=O)C/C=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1
2.60002
0.749991
3.079857
C=CCN(C(=O)C/C=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1
13
5
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O
3.5051
0.857208
2.310321
CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O
10
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1
3.8916
0.605621
2.00698
COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1
10
1
0
18
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1occc1C(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1
4.3967
0.459245
2.477264
Cc1occc1C(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1
9
2
1
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2
3.3865
0.763183
2.863882
COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2
13
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC[C@@H](NC(=O)[C@H](C)n1cccn1)c1ccc(C)c(F)c1
3.15912
0.905928
3.006379
CC[C@@H](NC(=O)[C@H](C)n1cccn1)c1ccc(C)c(F)c1
10
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1
-1.7138
0.582061
4.988747
CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1
16
2
0
0
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1
2.6592
0.382617
2.118806
O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1
12
3
0
17
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O
-1.4271
0.71665
3.85996
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O
13
1
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1
4.5236
0.501178
2.745497
C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1
16
2
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O
-1.7608
0.441574
4.085911
CCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O
12
2
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Cc1ccc(-c2nnc(C[NH+](CCO)[C@H]3CCc4ccccc43)o2)cc1
2.10972
0.717526
3.930488
Cc1ccc(-c2nnc(C[NH+](CCO)[C@H]3CCc4ccccc43)o2)cc1
12
0
0
17
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(-n2c(C)cc(C[NH2+][C@H](C)c3ccc(F)c(F)c3)c2C)no1
3.49336
0.751492
3.745735
Cc1cc(-n2c(C)cc(C[NH2+][C@H](C)c3ccc(F)c(F)c3)c2C)no1
11
0
0
16
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
C[C@@H](NC(=O)Nc1ccn(-c2ncccc2Cl)n1)[C@@H]1CCCO1
2.6097
0.896937
3.296798
C[C@@H](NC(=O)Nc1ccn(-c2ncccc2Cl)n1)[C@@H]1CCCO1
13
1
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
COc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1Cl
2.9941
0.810641
2.343667
COc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1Cl
11
3
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1
4.24262
0.334645
2.518787
COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1
13
3
0
18
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+]
2.4116
0.872582
4.054199
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+]
14
0
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C
1.895
0.822747
3.31505
C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C
8
0
0
10
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1
3.1302
0.666729
2.110015
COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1
13
0
0
17
4
0
0
1
2
1
0
0
0
0
0
0
0
0
0
COCC[C@H](C)C(=O)N[C@@H](C)COC
0.8101
0.676565
2.936499
COCC[C@H](C)C(=O)N[C@@H](C)COC
12
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cc1cc(N(C)C)ccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1
1.64362
0.851287
2.898804
Cc1cc(N(C)C)ccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1
16
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1
-1.6108
0.576685
5.948812
C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1
18
1
0
0
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1
0.25058
0.579669
3.623965
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1
19
2
1
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CCOc1ncnc(S(=O)(=O)CC)c1N
0.2511
0.764218
2.791969
CCOc1ncnc(S(=O)(=O)CC)c1N
7
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CC[C@@H](NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccncc1
5.0413
0.642432
2.464385
CC[C@@H](NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccncc1
10
1
0
18
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
4.4257
0.450695
2.586245
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
12
3
0
22
5
0
0
2
3
0
0
0
0
0
0
0
0
0
0
CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1
4.4077
0.837071
2.588799
CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1
7
0
0
10
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1cc(C)c2nc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)sc2c1
2.37584
0.739081
2.906325
Cc1cc(C)c2nc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)sc2c1
19
3
0
10
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1
3.1684
0.787718
2.421833
CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1
10
1
0
15
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
CCc1ccc(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)cc1
3.6096
0.747261
2.022571
CCc1ccc(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)cc1
8
2
0
18
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@H](OC(=O)c1nc(C2CC2)n2ccccc12)c1cnc2ccccc2c1
4.6779
0.475727
2.94981
C[C@H](OC(=O)c1nc(C2CC2)n2ccccc12)c1cnc2ccccc2c1
9
1
0
21
5
1
0
1
3
0
0
0
0
0
0
0
0
0
0
CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-]
-0.2316
0.687621
3.359962
CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-]
10
1
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CCC[C@@H]1CN(C(=O)C(=O)Nc2ccc(C)nc2Cl)CCO1
2.00942
0.684798
2.967304
CCC[C@@H]1CN(C(=O)C(=O)Nc2ccc(C)nc2Cl)CCO1
15
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1
4.3596
0.716369
2.731354
C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1
16
2
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
COC(=O)C1(NC(=O)[C@H]2C[C@H]2c2c(F)cccc2F)CCSCC1
2.6233
0.841265
3.536271
COC(=O)C1(NC(=O)[C@H]2C[C@H]2c2c(F)cccc2F)CCSCC1
18
2
0
6
3
1
0
0
2
0
0
0
0
0
0
0
0
0
0
N#CC1(NC(=O)COc2cccc(Cl)c2)CCCC1
2.67138
0.917283
2.194072
N#CC1(NC(=O)COc2cccc(Cl)c2)CCCC1
12
1
1
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COC1CC[NH+](CCNc2nccn(C)c2=O)CC1
-1.1141
0.747304
3.968277
COC1CC[NH+](CCNc2nccn(C)c2=O)CC1
13
1
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1
2.57252
0.680288
2.075582
Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1
8
2
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1O
0.1271
0.159707
2.703933
O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1O
11
5
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3ccco3)cc1CC2
1.93192
0.675385
2.845261
Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3ccco3)cc1CC2
18
2
0
15
5
0
0
3
2
0
0
0
0
0
0
0
0
0
0
CCc1ccc(CNC(=O)c2ccc(-c3nccnc3N3CCCCC3)cc2)cc1
4.6263
0.626559
2.085946
CCc1ccc(CNC(=O)c2ccc(-c3nccnc3N3CCCCC3)cc2)cc1
14
1
0
18
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)cc3N2)cc1OC
4.6231
0.661591
3.63338
COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)cc3N2)cc1OC
23
1
0
11
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCCc1cc(C(=O)NNC(=O)c2cccc(Br)c2)[nH]n1
2.1995
0.740509
2.330958
CCCc1cc(C(=O)NNC(=O)c2cccc(Br)c2)[nH]n1
9
2
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)CSc1nc2ccccc2o1
4.0652
0.661483
3.08741
CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)CSc1nc2ccccc2o1
14
1
0
15
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc([C@@H](C)NC(=O)N[C@@H](CCO)c2cccs2)cc1
3.54042
0.744714
2.860822
Cc1ccc([C@@H](C)NC(=O)N[C@@H](CCO)c2cccs2)cc1
11
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccncc3)cc(C(=O)[O-])c2c1
1.6908
0.64577
2.596314
CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccncc3)cc(C(=O)[O-])c2c1
9
3
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl
2.4354
0.772831
3.421216
CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl
8
2
0
6
2
1
0
0
1
0
0
0
0
0
0
0
0
0
0
C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-]
0.2615
0.732667
3.27862
C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-]
10
2
0
6
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1
3.0432
0.783752
3.527161
CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1
12
2
1
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=C1c2ccccc2N[C@H](CSC2=NC=NC3=NC=N[C@@H]32)N1c1ccc(Cl)cc1
3.721
0.794691
4.110499
O=C1c2ccccc2N[C@H](CSC2=NC=NC3=NC=N[C@@H]32)N1c1ccc(Cl)cc1
16
5
0
12
5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2
4.16022
0.520607
3.169938
Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2
10
1
0
23
5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
CC(C)NC(=O)Nc1cccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)c1
2.4946
0.816205
2.361473
CC(C)NC(=O)Nc1cccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)c1
16
2
0
11
3
1
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1
2.99092
0.931307
2.917352
Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1
7
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0