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
248,900
COc1ccc2c(c1)N(CC(=O)Nc1nc3c(s1)CCCC3)CCO2
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring2]
2.868
0.902475
2.387178
248,901
CC(C)(C)OC(=O)N1CC(NCC(F)(F)F)(C(N)=O)C1
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=N]
0.6131
0.814099
2.840484
248,902
C[C@H](NC(=O)CNc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
[C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
4.6481
0.782234
2.304225
248,903
Fc1ccc(CN2CCC[C@@H](c3nccnc3-c3ccc(F)cc3)C2)cc1
[F][C][=C][C][=C][Branch2][Ring1][P][C][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2]
4.8014
0.63569
2.600667
248,904
Fc1ccc(/C=N/n2c([S-])nnc2-c2ccccn2)cc1
[F][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=N][/N][C][Branch1][C][S-1][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
2.2672
0.550764
2.877738
248,905
COc1cccc(-c2cc(C(N)=O)on2)c1
[C][O][C][=C][C][=C][C][Branch1][#C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][O][N][=Ring1][Branch2][=C][Ring1][=C]
1.4491
0.853652
2.023293
248,906
CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC[C@H]4CCCC[C@@H]43)C2=O)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C@H1][Branch1][#C][NH1+1][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1]
1.9547
0.843014
4.359247
248,907
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Cl)s3)nnc12
[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][P][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Branch2][Ring1][#C]
3.9201
0.26146
2.569281
248,908
CC(=O)Nc1cc(C(=O)O[C@H](C)c2ccccc2N(C)C)ccc1F
[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][F]
3.7681
0.814285
2.622899
248,909
O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1(n2cnnn2)CCCCC1
[O][=C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][C][Ring1][O]
3.2663
0.611287
2.637583
248,910
CCCN1CC(=O)N(C[C@@H](O)C[NH2+]C)CC1=O
[C][C][C][N][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][=N][=O]
-2.3787
0.579917
4.096629
248,911
CC(C)NC(=O)NNC(=O)[C@@H](Sc1ccccc1)c1ccccc1
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.2588
0.566959
2.513448
248,912
Cc1cccc(NC(=O)N[C@@H]2CC=CCC2)c1
[C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C@@H1][C][C][=C][C][C][Ring1][=Branch1][=C][Ring1][S]
3.22522
0.74071
2.538355
248,913
CCCCS(=O)(=O)N1CCN(c2cc(N(C)C)nc(C)n2)CC1
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch2][C][C][Ring1][S]
1.10292
0.78187
2.478469
248,914
O=C(CCc1nc(-c2ncccn2)no1)NCCc1nc2c(s1)CCCC2
[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]
2.1534
0.667248
2.660452
248,915
CCc1ccc(N2C[C@H](C(=O)NCCc3ccccn3)CC2=O)cc1
[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1]
2.3558
0.880859
2.449193
248,916
CCSc1cncc(N[C@H](COC)c2ccco2)n1
[C][C][S][C][=C][N][=C][C][Branch1][#C][N][C@H1][Branch1][Ring2][C][O][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][S]
2.9812
0.778396
3.327329
248,917
Cc1occc1CNC(=O)N(C)Cc1nc2c(s1)CCCC2
[C][C][O][C][=C][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]
3.26492
0.925215
2.721361
248,918
CCC(CC)(C(=O)c1cncc(F)c1)[NH+]1CCCC1
[C][C][C][Branch1][Ring1][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1+1][C][C][C][C][Ring1][Branch1]
1.6409
0.828314
4.153104
248,919
CC(C)(C)[C@H]([NH2+]CCC(=O)Nc1cc(N)ccc1F)c1ccccc1
[C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.0873
0.696129
3.371297
248,920
CCCn1cc(C(=O)N2CCNC[C@H]2C(=O)Nc2ccc(C)nc2)c(C)n1
[C][C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Branch2]
1.35764
0.838057
3.023625
248,921
C[NH+]1CCN(c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1
[C][NH1+1][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N]
0.3011
0.566669
3.916323
248,922
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)C2=O
[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][Ring2][Ring1][#C][=O]
2.0139
0.55665
3.20771
248,923
O=C(NC[C@H](O)c1ccsc1)c1scnc1C1CC1
[O][=C][Branch1][=C][N][C][C@H1][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1]
2.5454
0.8889
3.259942
248,924
Cn1nc(C(=O)Nc2cccc(F)c2)c(=O)c2cc(Cl)ccc21
[C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1]
2.9783
0.777094
2.061256
248,925
C[NH+](C)CCCOc1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1
[C][NH1+1][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2]
1.4194
0.652132
2.987119
248,926
C=C(C)COCCN[C@H](C)c1cnc(C)nc1C
[C][=C][Branch1][C][C][C][O][C][C][N][C@H1][Branch1][C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C]
2.33674
0.595643
3.113631
248,927
C[C@H](Cc1ccc(Cl)cc1)N(C)Cc1nc(=O)c2sccc2[nH]1
[C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][#Branch2]
3.701
0.743908
2.865987
248,928
CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C(C)C)ccc21
[C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=C]
2.3084
0.666643
2.865119
248,929
CSC[C@H](C)N(C)C(=O)NC[C@H](C)[NH+]1CCc2ccccc2C1
[C][S][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
1.409
0.832676
4.643805
248,930
Cc1c([C@@H]2[C@H](C[NH3+])OCCN2C)cnn1C
[C][C][=C][Branch1][=C][C@@H1][C@H1][Branch1][Ring1][C][NH3+1][O][C][C][N][Ring1][Branch2][C][C][=N][N][Ring1][=C][C]
-0.65788
0.758194
4.267752
248,931
CCn1ncc(C[NH+]2CCC(c3nnsc3-c3cc(C)no3)CC2)c1C
[C][C][N][N][=C][C][Branch2][Ring1][=C][C][NH1+1][C][C][C][Branch2][Ring1][C][C][N][=N][S][C][=Ring1][Branch1][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1][C]
1.98884
0.744188
4.173089
248,932
CC(C)c1[nH+]ccn1CCC(=O)N1CCOC[C@@H]1c1ccccc1
[C][C][Branch1][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.4158
0.846227
3.723383
248,933
CCNc1cc[nH+]c(CN2CCC[C@H](OCC)C2)c1
[C][C][N][C][=C][C][=NH1+1][C][Branch1][#C][C][N][C][C][C][C@H1][Branch1][Ring2][O][C][C][C][Ring1][=Branch2][=C][Ring1][S]
1.9334
0.858027
3.934752
248,934
CCOc1ccc(N[C@H](C)C(=O)N2CCc3ccccc32)cc1F
[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][F]
3.6141
0.888188
2.510282
248,935
CCCC(=O)O[C@@H](C)c1ccc([N+](=O)[O-])cc1
[C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
2.9991
0.443492
2.416474
248,936
Cc1ccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3[NH2+]2)c(C)n1
[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][=Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Ring1]
1.53144
0.867105
4.320354
248,937
CCC(O)(CC)CNC(=O)N[C@@H](c1nc(C)cs1)C1CC1
[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][C][Ring1][Ring1]
2.75292
0.720719
3.301419
248,938
CCCCN(CC(F)(F)F)C(=O)c1sc2nc(C3CC3)nc(C)c2c1C
[C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][C][C][=C][Ring1][#Branch2][C][=Ring1][=N][C]
4.99014
0.67424
2.701588
248,939
C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
[C][NH1+1][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S]
-0.141
0.842174
3.235057
248,940
CONC(=O)Cc1ccc(Br)cc1
[C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
1.6692
0.827821
1.93164
248,941
COC[C@H](C)[NH+]1CCN([C@H](C)C(=O)Nc2cc(C)ccc2C)CC1
[C][O][C][C@H1][Branch1][C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1]
0.86584
0.823934
3.927335
248,942
CCOCCNC(=O)N1CCCC[C@H]1c1nc2ccccc2s1
[C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
3.5694
0.83048
2.653955
248,943
CC[NH+](CC)[C@H](CNC(=O)N1CCN(c2ccccc2O)CC1)c1ccco1
[C][C][NH1+1][Branch1][Ring1][C][C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1]
1.4828
0.679575
3.634745
248,944
C[C@H]([NH2+][C@@H]1c2cccc(F)c2CC[C@H]1C)c1nnc2ccccn12
[C][C@H1][Branch2][Ring1][Ring2][NH2+1][C@@H1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1]
2.8164
0.799465
4.201948
248,945
COC(C)(C)CNC(=O)CS(=O)(=O)NC1CCC(C)CC1
[C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1]
1.0257
0.743663
2.672116
248,946
CC(=O)Nc1ccc(C(=O)N2CCC[C@H](CCC(=O)N3CCCC3)C2)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1]
2.8998
0.858024
2.448196
248,947
COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@H](C)C(=O)N1CCCC1)CC2
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=N]
3.5109
0.732112
3.045077
248,948
O=C(c1cccc2c1OCCO2)N(C[C@H]1CCCO1)[C@@H]1CCSC1
[O][=C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C@@H1][C][C][S][C][Ring1][Branch1]
2.5845
0.83406
3.401787
248,949
Cc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccc2c(c1)OCO2
[C][C][=C][C][Branch1][=N][C][=C][S][C][Branch1][Ring2][C][C][#N][=N][Ring1][Branch2][=C][Branch1][C][C][N][Ring1][=C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
4.07152
0.684516
2.609894
248,950
CCOC(=O)c1sc(NC(=O)COc2ccccc2I)cc1C
[C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][=C][C][=Ring1][P][C]
3.85532
0.524938
2.268834
248,951
O=C(CSc1nnc(-c2cccs2)o1)NC(=O)NCc1ccco1
[O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1]
2.5092
0.645766
2.405862
248,952
Cc1csc(CCC[NH2+]C[C@@H]2CCC[C@@H](C)C2)n1
[C][C][=C][S][C][Branch1][P][C][C][C][NH2+1][C][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][P]
2.77382
0.784588
4.206748
248,953
Cc1ccc([C@@H](O)c2ccc3c(c2)CCO3)c(F)c1
[C][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][C]
3.15072
0.883941
2.600139
248,954
Cn1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c(C(C)(C)C)n1
[C][N][C][=C][Branch2][Ring1][Branch2][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2]
4.57008
0.60151
2.684186
248,955
S=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2)CC1
[S][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
4.7425
0.691864
3.58608
248,956
CC(C)N1C(=O)[C@@](NC(=O)c2ccccc2Cl)(C(F)(F)F)N=C1c1ccccc1
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.0258
0.777855
3.007213
248,957
Cc1nc(-c2cccs2)sc1-c1ccc(=O)n(CCNC(=O)c2c(F)cccc2F)n1
[C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][C][=Ring1][#Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=Ring2][Ring1][Ring2]
4.11192
0.453977
2.592133
248,958
COC(=O)c1ccc(N)c(C)c1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2]
1.36382
0.510114
1.638528
248,959
COc1cccc(CCC(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch2]
3.9747
0.713462
1.971974
248,960
COc1cccc([C@H](CC(=O)[O-])NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1
[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][N]
1.1523
0.712071
3.410187
248,961
C/C=C/Cn1c(=O)c2c(nc3n2CCN3c2cc(OC)ccc2OC)n(C)c1=O
[C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O]
1.6417
0.614082
2.737903
248,962
Cc1c(Cl)cccc1NC(=O)CCNC(=O)N1C[C@@H](C)S[C@H](C)C1
[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][Ring1][Branch2]
3.51242
0.83374
3.093224
248,963
OCC[C@H]1CN(Cc2ccc(C[NH+]3CCCCC3)s2)CC[NH+]1C1CCCC1
[O][C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][S][Ring1][N][C][C][NH1+1][Ring2][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1]
0.711
0.648674
5.358012
248,964
Cc1ccc(Cl)cc1NC=C1C(=O)OC(C)(C)OC1=O
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][=O]
2.78032
0.513145
2.519008
248,965
CC[C@@]1(C)NC(=O)N(N/C=C2/C(=O)N(c3ccc(Cl)cn3)C(=O)c3ccccc32)C1=O
[C][C][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring2][Branch1][N][/C][=C][/C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][C][Ring2][Ring1][N][=O]
2.488
0.429384
3.190489
248,966
NC(=O)c1ccc(OC(=O)c2ccccc2I)cc1
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][=C][Ring1][S]
2.6093
0.513749
1.804234
248,967
CS(=O)(=O)C[C@H](NC(=O)NC1(CCO)CCC1)c1ccccc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.3766
0.70604
3.011867
248,968
Cc1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1
[C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][#Branch1][C][=C][Ring2][Ring1][O]
5.18862
0.504145
1.978213
248,969
CCn1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)c2cc(Cl)ccc21
[C][C][N][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][N]
3.6812
0.59829
2.224653
248,970
COc1ccccc1-c1cc2c(=O)n(Cc3ccccc3F)ccn2n1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][N][Ring1][#C][N][=Ring2][Ring1][C]
3.359
0.5569
2.262183
248,971
C[n+]1noc([O-])c1C[NH+](C1CC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
[C][N+1][=N][O][C][Branch1][C][O-1][=C][Ring1][=Branch1][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O]
-1.4088
0.551875
4.79938
248,972
C[C@@H](CCCO)Nc1ccc(OC(F)F)cn1
[C][C@@H1][Branch1][Branch1][C][C][C][O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2]
2.2559
0.776167
2.857576
248,973
C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)N1CCCc2ccccc21
[C][C@H1][Branch2][Ring1][O][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
4.0355
0.41892
3.071703
248,974
Cc1cc(N[C@H](C)CCC(C)C)ncc1[N+](=O)[O-]
[C][C][=C][C][Branch1][=N][N][C@H1][Branch1][C][C][C][C][C][Branch1][C][C][C][=N][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1]
3.53482
0.605429
2.887922
248,975
O=C(c1cccc2nccnc12)N1[C@H]2CC[C@@H]1CC[NH2+]C2
[O][=C][Branch1][#C][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C][NH2+1][C][Ring1][Branch2]
0.5701
0.848019
4.732195
248,976
Cc1ccc2nc([N-]S(=O)(=O)c3ccc(C)s3)sc2c1
[C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1]
4.36874
0.688469
3.310456
248,977
COc1ccc(NC(=O)CSc2nnc(C)n2N)c([N+](=O)[O-])c1
[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1]
0.94792
0.348427
2.243028
248,978
CC1(C)CN(C(=O)c2cncc(Br)c2)C1(C)C
[C][C][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][C][C]
3.1047
0.787618
2.974599
248,979
C[C@H](O)[C@H]1CCC[NH+](Cc2cn3ccccc3n2)C1
[C][C@H1][Branch1][C][O][C@H1][C][C][C][NH1+1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring1][S]
0.51
0.861109
4.71722
248,980
C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(C[C@H](O)c2ccccc2Cl)C1=O
[C][C@][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][#C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][Branch2][=O]
3.1188
0.790207
3.04418
248,981
Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCC(F)(F)F)c(C)c1C
[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C]
2.5756
0.794684
2.454339
248,982
O=C(Nc1ccc(I)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][Cl]
4.0133
0.416422
2.245373
248,983
CN(C)C(=O)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C]
1.9104
0.830395
2.313417
248,984
C[C@H]1CCN(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)C[C@H]1O
[C][C@H1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C@H1][Ring2][Ring1][Branch2][O]
0.7475
0.848078
2.907792
248,985
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)CCc3c[nH]c4ccccc34)c2C#N)C1
[C][C@@H1][C][C][C][=C][Branch2][Ring2][=Branch1][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][#N][C][Ring2][Ring1][=N]
4.34038
0.554713
2.880943
248,986
CC[C@H](C)[NH+](CC)Cc1cc(C[NH3+])ccc1F
[C][C][C@H1][Branch1][C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][C][=C][Ring1][Branch2][F]
0.7709
0.748374
4.965397
248,987
COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)c1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][=C][Ring2][Ring1][S]
2.9158
0.432144
2.232646
248,988
CC(C)[C@@H](NC(=O)c1ccc(N2CCCC2)c(F)c1)c1ccccn1
[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1]
3.948
0.865076
2.599599
248,989
C[C@H](CC1CCCC1)C(=O)NCCNC(=O)c1ccccc1
[C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.749
0.75687
2.400398
248,990
CC(=O)OCC(c1ccccc1)c1ccccc1
[C][C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.3816
0.750822
1.718637
248,991
CCC(=O)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2cccc(OC)c2OC)C1
[C][C][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][#C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][#Branch2]
3.1113
0.746359
2.964112
248,992
CCN1C(=O)c2ccccc2N[C@@H]1c1ccco1
[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Ring1][O][C][=C][C][=C][O][Ring1][Branch1]
2.866
0.873651
2.806044
248,993
CCCc1ccc(N2CCC(=O)N3CCC[C@@H]3C2=O)cc1
[C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C]
2.3668
0.856289
2.594667
248,994
C=CCN(CCO)c1ccc(C#N)cn1
[C][=C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2]
0.93798
0.733997
2.725416
248,995
CCN(Cc1ccoc1)C(=O)c1ncccc1C(F)(F)F
[C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
3.3557
0.852922
2.54676
248,996
CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(-c2ccccc2Cl)o1
[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N]
5.501
0.65502
3.448617
248,997
C[C@H](NC(=O)NCCc1ccccn1)c1ccc(F)cc1Cl
[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl]
3.477
0.866169
2.465504
248,998
CCc1nc(CN[C@H]2CC[NH+](Cc3ccccc3)C2)cs1
[C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C@H1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][S][Ring2][Ring1][Ring1]
1.6525
0.856706
4.143574
248,999
C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1
[C][C@@H1][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
3.4281
0.887017
2.375853