Datasets:
edmanft
/
zinc250k

Dataset card Data Studio Files Community
1
index
int64
0
249k
smiles
stringlengths
10
110
selfies
stringlengths
32
404
logP
float64
-6.88
8.25
qed
float64
0.11
0.95
SAS
float64
1.13
7.29
249,100
[NH3+]CCc1ccc(C(=O)N2CCO[C@H](C(F)(F)F)C2)cc1
[NH3+1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]
0.8743
0.914707
3.293988
249,101
CC(C)Oc1cccnc1C(=O)NCc1ccc(-n2ccnc2)cc1
[C][C][Branch1][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O]
2.9845
0.743681
2.242859
249,102
CCc1nn(C)cc1C[NH2+]CCn1ccnc1
[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][N][C][=C][N][=C][Ring1][Branch1]
-0.0574
0.733398
3.798243
249,103
COc1ccc(CN2C(=O)N(C)C3(CC[NH+](Cc4cccc(OC)c4)CC3)C2=O)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][#C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N]
1.7155
0.723208
3.659535
249,104
CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1=O
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][C][C][Ring2][Ring1][Ring1][=O]
3.1574
0.601287
2.577135
249,105
C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N1CCCCC1
[C][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1]
0.0526
0.667352
3.638066
249,106
CCC[C@@](C)(C/C=C/c1ccccc1)C(=O)[O-]
[C][C][C][C@@][Branch1][C][C][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
2.6462
0.752102
3.233658
249,107
CCC[C@@](C)(C[NH2+]C(C)C)C[C@H]1CSc2ccccc21
[C][C][C][C@@][Branch1][C][C][Branch1][Branch2][C][NH2+1][C][Branch1][C][C][C][C][C@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
4.0442
0.772905
4.355509
249,108
NC(=O)N1CCC[C@@H](C(=O)Oc2ccc(Br)cc2)C1
[N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][S]
2.1452
0.670472
2.474108
249,109
CCn1ncc2c(C(=O)Nc3cc(OC)c(OC)cc3Cl)cc(-c3cccs3)nc21
[C][C][N][N][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Cl][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N]
5.1026
0.431091
2.363043
249,110
C[NH+](CC(=O)N[C@H]1CCCc2ccccc21)Cc1cccc(Cl)c1Cl
[C][NH1+1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
3.2019
0.811022
3.720809
249,111
CCc1ccc([C@H](COC)NC(=O)[C@@H]2CSC(=O)N2)o1
[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][O][Ring2][Ring1][C]
1.4707
0.839267
3.631303
249,112
C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccc(-n2cncn2)c(F)c1
[C][C@H1][NH2+1][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N]
0.3167
0.873972
3.953988
249,113
C[NH+](CCCCN1C(=O)c2ccccc2C1=O)C1CCCCC1
[C][NH1+1][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][C][C][C][C][Ring1][=Branch1]
1.9102
0.647377
3.531907
249,114
COC(=O)c1ccc(COC(=O)c2sc(-c3cccs3)nc2C)o1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][O][Ring2][Ring1][Ring2]
3.91662
0.618196
2.402535
249,115
O=C(c1cccnc1Oc1ccccc1)N1CCC[C@@H](n2cccn2)C1
[O][=C][Branch2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O]
3.5477
0.706201
2.727764
249,116
O=c1ccc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2o1
[O][=C][C][=C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P][O][Ring2][Ring1][Branch1]
3.2802
0.411956
1.968033
249,117
C[C@H](C(=O)Nc1c(-c2cccs2)nc2ccccn12)n1cncn1
[C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][C][=C][C][=C][N][Ring1][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1]
2.854
0.61603
3.025974
249,118
CSc1nnnn1-c1cccc(NC(=O)c2cnc(C)cn2)c1
[C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][Ring1][S]
1.73492
0.734163
2.349371
249,119
CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)[O-]
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][C@][Branch1][C][C][Branch1][#C][C][C][C@@H1][Branch1][C][O][C@@][Ring1][Branch2][Branch1][C][C][C][O][C@@H1][Ring1][S][C][C][=Branch1][C][=O][O-1]
1.6832
0.682662
4.533848
249,120
Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCc2cccs2)cc1C
[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][C]
2.83534
0.597272
2.787994
249,121
CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
[C][C][N][Branch1][Ring1][C][C][C][N][=C][Branch1][C][N][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=S][C][Branch1][Ring1][C][#N][=C][Ring1][P][C][=Ring2][Ring1][=Branch1][C][#N]
3.81737
0.615641
3.175958
249,122
Fc1ccccc1[C@@H]1N=[NH+]C(=S)N1/N=C/c1ccc(Cl)cc1
[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][=NH1+1][C][=Branch1][C][=S][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
2.6451
0.690404
3.702455
249,123
CC[NH+]1CCN(c2ccccc2C[NH+]2CC[C@H]3[C@H](CCCN3C3CC3)C2)CC1
[C][C][NH1+1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C@H1][C@H1][Branch1][N][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][C][C][Ring2][Ring1][#Branch2]
0.443
0.782299
5.225061
249,124
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2]
2.0662
0.82374
2.683321
249,125
COCc1ccc(C(=O)Nc2cc(Cc3ccccc3)ccc2O)o1
[C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][O][O][Ring2][Ring1][=Branch1]
3.9747
0.644448
2.05448
249,126
Cn1c(=O)c(C(=O)Nc2ccccc2C#N)cc2cccnc21
[C][N][C][=Branch1][C][=O][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1]
2.05748
0.788151
2.185096
249,127
O=C(Nc1nnc(C2CCCCC2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1
[O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C]
3.2182
0.777849
2.509153
249,128
O=C(NCCNC(=O)[C@@H]1CC=CCC1)[C@@H]1CC=CCC1
[O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C@@H1][C][C][=C][C][C][Ring1][=Branch1]
1.9314
0.598727
3.248729
249,129
CCO[C@H]1C[C@@H](Nc2cc(C)cc(F)c2)C12CCCC2
[C][C][O][C@H1][C][C@@H1][Branch1][S][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][C][C][C][C][Ring1][Branch1]
4.28382
0.850094
3.800486
249,130
C[C@@H](SCc1cccc(Cl)c1)c1nc(N)nc(Nc2ccccc2)n1
[C][C@@H1][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C]
4.8452
0.616728
2.773883
249,131
COc1cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c2cc1Cl
[C][O][C][=C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Branch1][C][C][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][Cl]
1.44242
0.780401
2.359886
249,132
O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)C1=NN(c2ccccc2)C(=O)CN1
[O][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Ring1][=N]
0.4725
0.682722
4.020859
249,133
COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(N)=O)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][P][/C][=C][\C][C][C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][N]
3.7624
0.636974
2.309071
249,134
CCOc1ccc(C(=O)Nc2ccc(OC)cc2N)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=C][Ring2][Ring1][C]
2.9284
0.821452
1.632655
249,135
CNC(=O)COC(=O)Cc1c(C)nn(CC(C)C)c1C
[C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][C]
0.98764
0.800369
2.291668
249,136
CCCN1CCC([NH2+]CC(C)(C)C(=O)[O-])CC1
[C][C][C][N][C][C][C][Branch1][#C][NH2+1][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][C][Ring1][=C]
-0.7997
0.693904
3.955857
249,137
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)cc3)cc12
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Ring1]
3.2803
0.617463
2.146087
249,138
COC(=O)CC(=O)N1CCN(c2ccc(C)cc2C)CC1
[C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C]
1.51514
0.631315
1.988085
249,139
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
[C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@@H1][C][=C][C@H1][Ring1][Branch2][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1]
1.9749
0.373111
4.657738
249,140
CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+](C)CCC#N
[C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][#N]
1.95548
0.810036
4.130685
249,141
CCN1CCO[C@H](C(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)C1
[C][C][N][C][C][O][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][=Branch2]
1.6708
0.817054
2.585489
249,142
CC(C)[C@H](N[C@@H](C)c1ccccc1OC(F)F)C(=O)N1CCCC1
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1]
3.5856
0.804318
2.978662
249,143
C#CCNCc1nnc(C)n1C(C)C
[C][#C][C][N][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C]
0.89022
0.57752
2.996832
249,144
O=C(NCCc1ccccc1)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][S][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.441
0.597162
2.868727
249,145
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][=Branch1]
2.75282
0.820917
2.441357
249,146
Cc1cc(N)nc(S[C@H](C)C(=O)c2ccc(F)cc2)n1
[C][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1]
2.86982
0.52862
2.598526
249,147
CC(C)N1CCN(C(=O)Cc2ccccc2)[C@@H](C(N)=O)C1
[C][C][Branch1][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][C]
0.6356
0.900297
2.529284
249,148
O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3cccnc3)n3c2CSC3)c1
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Ring1][O][C][S][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1]
4.9367
0.414413
2.526417
249,149
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
[C][C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O]
1.9766
0.68423
2.183712
249,150
Cc1ccc(C(=O)N[C@H](c2noc(C)n2)c2ccccc2F)cc1
[C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][#Branch1]
3.34494
0.783834
2.692285
249,151
C[C@@H]1OCC[C@@H]1C(=O)NCc1ccccc1C#CC[NH3+]
[C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][NH3+1]
0.3212
0.796916
3.903069
249,152
COC(OC)[C@@](C)(O)C=C(C)C
[C][O][C][Branch1][Ring1][O][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][Branch1][C][C][C]
1.3225
0.521564
3.796715
249,153
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O
[C][C@][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][O][=O]
1.06288
0.661432
2.624405
249,154
CCOC(=O)[C@H](C)Nc1ccc2oc(=O)[nH]c2c1
[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2]
1.4846
0.810706
2.777066
249,155
Cc1ccccc1C(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][O][Ring1][#C][C][Ring2][Ring1][Ring1][=O]
3.40352
0.497509
2.487844
249,156
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
[C][C@@H1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.7502
0.756055
2.235884
249,157
CCC(CC)CNC(=O)NCCc1cccs1
[C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1]
3.026
0.762871
2.212278
249,158
Cc1cncc(NC(=O)C(=O)N[C@H](C)[C@H](C)N2CCOCC2)c1
[C][C][=C][N][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1]
0.55392
0.807267
3.240731
249,159
CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2]
3.0926
0.665995
1.854101
249,160
Cc1nn(CC(C)C)c(Cl)c1[C@H]1CCCN1C(=O)NCc1ncn(C)n1
[C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1]
2.67612
0.861983
3.473888
249,161
COc1cc(C)ccc1OCC(=O)Nc1cccc(C(C)C)c1
[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2]
4.14452
0.837938
1.704618
249,162
CC[NH+]1CCC[C@H]1CNC(=O)Nc1ccc(OC)cc1
[C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
0.8839
0.760354
3.915038
249,163
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
[C][C@H1][C][N][Branch2][Ring1][P][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C@H1][Branch1][C][C][O][Ring2][Ring1][O]
1.8597
0.796431
3.331216
249,164
CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)Nc1nccs1
[C][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Ring1][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1]
3.3925
0.897758
3.270578
249,165
CCC[NH2+][C@H]1[C@@H](C[NH+]2CCC(O)CC2)CCC1(C)C
[C][C][C][NH2+1][C@H1][C@@H1][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][Ring1][=N][Branch1][C][C][C]
-0.1958
0.657334
5.79873
249,166
CN(C)C(=O)C[C@H](C#N)Nc1cccc(Cl)c1
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][Ring1][C][#N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
2.12238
0.895301
2.808699
249,167
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)OC)cc1
[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2]
3.2538
0.767376
2.147788
249,168
Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C1CC1
[C][N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][#Branch1][C][C][C][Ring1][Ring1]
4.5745
0.566609
2.197402
249,169
CCc1ccc(CC(CO)(CO)c2ccccc2Cl)cc1
[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Ring1]
3.3675
0.842459
2.321055
249,170
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](O)Cc1ccccc1
[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.56152
0.41517
2.498046
249,171
Cc1c([C@H]2CCC[NH+]2Cc2ccc([C@@H]3C[C@@H]3C)o2)cnn1C
[C][C][=C][Branch2][Ring1][Branch2][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][=Branch2][C][=N][N][Ring2][Ring1][Ring2][C]
2.36492
0.941413
4.952965
249,172
CCc1nc(NC(=O)CN2CC[S@](=O)C(C)(C)C2)sc1C
[C][C][C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][S@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][S][C][=Ring2][Ring1][C][C]
1.79532
0.921258
3.586062
249,173
Oc1cccc(C[C@@H]2Cc3ccccc3[C@@H]2Br)c1
[O][C][=C][C][=C][C][Branch1][S][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=Branch2][Br][=C][Ring1][P]
4.2432
0.789491
2.968173
249,174
C[NH2+][C@@H](CCC(F)(F)F)c1ccc(F)cc1C
[C][NH2+1][C@@H1][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C]
2.71092
0.787535
3.747022
249,175
Cc1ccc([C@](C)([NH3+])c2ccc(F)cc2C)cc1F
[C][C][=C][C][=C][Branch2][Ring1][Ring2][C@][Branch1][C][C][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][Ring1][P][F]
3.08704
0.850521
3.146436
249,176
OC/C=C/c1cccc(C(F)(F)F)c1
[O][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
2.7109
0.777622
2.140444
249,177
CN(C[C@@H](O)C1CC1)c1ncnc2c1c(Br)nn2C
[C][N][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C]
1.3329
0.92836
3.496199
249,178
CCCc1[nH]nc(O)c1Cc1c(F)cccc1Cl
[C][C][C][C][NH1][N][=C][Branch1][C][O][C][=Ring1][=Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl]
3.4511
0.873281
2.682253
249,179
C#CCOC(=O)c1cnc(SC)n1-c1ccccc1
[C][#C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.3842
0.487049
2.46079
249,180
COC(=O)CCC(=O)NCc1ccc(Cl)nc1
[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1]
1.3044
0.644213
1.934668
249,181
CCc1onc(C)c1NC(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1
[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
3.41932
0.749549
3.010774
249,182
Cc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc(Br)s1)C(=O)N2
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P]
3.23172
0.807232
2.9942
249,183
Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCCCO
[C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][O]
1.27122
0.572219
2.431011
249,184
Cc1nnc(-c2ccc(NC(=O)c3ccc(-n4cccc4)nc3)cc2)o1
[C][C][=N][N][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][=Branch2]
3.48302
0.598328
2.256828
249,185
COc1ccccc1CCN1CCCc2c(C)nc([C@@H]3CCCN3C(=O)C[NH+](C)C)nc21
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][N][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1]
1.59692
0.717839
3.727858
249,186
Fc1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ncnn21
[F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][S]
4.947
0.579728
2.943759
249,187
CCN(Cc1ccccn1)C(=O)NCCc1cn2cccc(C)c2[nH+]1
[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=NH1+1][Ring1][#Branch2]
2.23102
0.750888
3.35963
249,188
O=[N+]([O-])/N=c1\nc(C(F)(F)F)cc([O-])[nH]1
[O][=N+1][Branch1][C][O-1][/N][=C][\N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][O-1][NH1][Ring1][O]
-0.4055
0.534668
4.018401
249,189
COCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
[C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl]
2.9437
0.905963
1.83118
249,190
Cc1cn2c(CN3[C@@H](C)COC[C@H]3C)c(C)nc2s1
[C][C][=C][N][C][Branch1][=C][C][N][C@@H1][Branch1][C][C][C][O][C][C@H1][Ring1][#Branch1][C][=C][Branch1][C][C][N][=C][Ring1][#C][S][Ring2][Ring1][C]
2.62184
0.843564
3.797258
249,191
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
[O][=C][Branch2][Ring1][=Branch2][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][#C][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
1.4806
0.533433
2.775969
249,192
Cc1cnc(SCC[C@H]2CCCC2=O)nc1
[C][C][=C][N][=C][Branch1][N][S][C][C][C@H1][C][C][C][C][Ring1][Branch1][=O][N][=C][Ring1][#C]
2.63642
0.593151
3.120511
249,193
COC(=O)C[C@@H](NC(=O)c1ccco1)c1cccs1
[C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1]
2.3753
0.853676
2.612467
249,194
Cc1ccc2c(c1)c(C[NH2+][C@H](C)Cn1ccnc1)nn2C
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#C][C][NH2+1][C@H1][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=N][N][Ring1][S][C]
1.23032
0.775117
3.836031
249,195
Cc1ccc(CNC(=O)N2CCC[NH+](C(C)C)CC2)cc1F
[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][F]
1.34272
0.878208
3.683741
249,196
Cc1nn(-c2ccccc2)cc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][C][C][N][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C]
2.30922
0.798552
2.639692
249,197
CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)NCC(C)(C)CC(C)C)C1
[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][P]
3.4596
0.762737
3.17972
249,198
COCc1cc(Cn2ccc3nc(OC)c(C#N)cc3c2=O)n[nH]1
[C][O][C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch2][C][Ring1][=C][=O][=N][NH1][Ring2][Ring1][Branch1]
1.19458
0.764461
2.864335
249,199
CCn1nc(C)c(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2c(C)nn(CC)c2C)c1C
[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring2][=Branch1][/C][=C][/C][C][C][C][=C][Ring1][=Branch1][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@H1][Ring1][=Branch2][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C][=C][Ring2][Ring1][=N][C]
4.68236
0.723139
3.755153