smiles
stringlengths 1
2.07k
| logp
float64 -189.89
171
| sascore
float64 1
10
| mol_weight
float64 0.02
125
|
|---|---|---|---|
COc1nc(C(=O)N[C@@H]2CN(C(=O)[C@@H]3CCC(=O)NC3)C[C@H]2OC)co1
| -0.835
| 3.958458
| 3.661539
|
C[C@@H](CCO)CNC[C@@H](C)C(=N)O
| 0.76587
| 3.724439
| 1.881525
|
O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)Nc1ccccc1C(F)(F)F
| 4.6767
| 2.57097
| 4.990814
|
O=C1NC(c2ccc(O)cc2)=NC2Oc3ccc(-c4ccoc4)cc3C=C12
| 3.3307
| 3.560142
| 3.580954
|
Cn1cc([C@@H](O)CNC(=O)NCc2ncccn2)cn1
| -0.2571
| 2.981226
| 2.761335
|
CCCCCCOC1=C(C=C(C=C1)/C=C/C(=O)NC2=C(C=C(C(=C2)C)Cl)OC)OC
| 6.27662
| 2.152063
| 4.311863
|
C1C2=CC=CC=C2C(=O)N1[C@@H](CC(=O)O)C3=CSC=C3
| 2.9199
| 2.773765
| 2.870616
|
c1cc(CO)c2c(c1)c(CC#N)c[nH]2
| 1.72628
| 2.562927
| 1.860793
|
CNC(=O)CN1CC(O)(CNC(=O)c2ccc3nn[nH]c3c2)C1
| -1.5196
| 2.885446
| 3.18144
|
C[C@@H]1CCCN1C(=O)C1(CC1)N
| 0.4886
| 2.951817
| 1.681263
|
CC(=O)N[C@@H](C)C(=O)N1CCCC12CN(C(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C2
| -0.4
| 4.130607
| 4.122322
|
c1cc2C(=CCn2c1)C(=N)O
| 1.42037
| 3.61113
| 1.480637
|
CC[C@H](CN1CC(CNC(=O)c2c[nH]c(=O)cn2)C1)OC
| -0.1435
| 3.296392
| 2.941692
|
CC1=C(C)OC(=O)OC1
| 1.4471
| 3.794201
| 1.280473
|
Cc1cc(CN2CC3(C2)CN(C(=O)c2cn(C)nn2)CCO3)ncn1
| -0.35948
| 3.501079
| 3.431757
|
c1cc(cc(c1)C(=O)O)[C@@H]1CCCC1=O
| 2.2214
| 2.483288
| 2.040786
|
CCCCCc1cc(ccc1C)F
| 3.86682
| 1.624047
| 1.801314
|
COCCO[C@H](C)C(=O)N1CCC(NCc2nc(=O)n(C)[nH]2)CC1
| -0.7595
| 3.281864
| 3.412063
|
C/C(=N\CC#CN=C)/O
| 0.6243
| 4.781086
| 1.240637
|
O=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)cc2c1
| 5.732
| 2.730428
| 7.820481
|
C[C@H](C(=O)NC[C@@H](O)CNC(=O)c1cnn[nH]1)N1CCCCCC1
| -0.7239
| 3.524064
| 3.382066
|
Cc1cc(C=O)ccc1N(CCCl)CCCl
| 3.09152
| 2.576141
| 2.590531
|
CC[C@H]1C(=N[C@H](CC(C)C)O1)C
| 2.6283
| 4.276297
| 1.691467
|
C=C[C@@H]1[C@@H](COSN1C(=O)C(C)(C)C)O
| 1.37
| 4.675267
| 2.310929
|
COc1cccc(c1c1cc(n[nH]1)O)O
| 1.4965
| 2.744131
| 2.060691
|
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C(C)C
| 5.0192
| 1.672763
| 3.391834
|
CCn1cc(cn1)NCc1ccc(cc1C)F
| 2.96262
| 2.120504
| 2.331328
|
CN(C1CCCCC1)[C@H]1CCCCC[C@H]1N
| 2.9109
| 3.080251
| 2.242252
|
O=S1(=O)CC[C@H](/N=C(/O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)C1
| -0.7861
| 3.985319
| 3.951185
|
O=C(Cn1nccn1)N[C@@H](CO)CNC(=O)c1cccc2[nH]ccc12
| -0.3335
| 3.100706
| 3.42144
|
C[C@H]1[C@@H](N[C@H]2CCC(=O)NC2=O)CCN1C(=O)CCc1ccon1
| -0.0086
| 4.002462
| 3.341641
|
CC(=O)N1CCOC[C@@H]1C(=O)NC1CN(C(=O)[C@@H]2CCOC2)C1
| -1.4028
| 3.391425
| 3.251638
|
C1=COC(=C1)/C=C/C=C/2\C(=O)NC(=S)S2
| 2.3246
| 2.916382
| 2.369918
|
C[C@H](CCNC(=O)Cn1nnc2c1CCCC2)N[C@H]1CCN(C)C1=O
| -0.128
| 3.726496
| 3.482274
|
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(=O)N(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]4(C)OC)[C@@H]3O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
| 4.16
| 7.068836
| 15.069174
|
C[C@@H]1CCN(c2cnccn2)C(=O)[C@H](C1)NC
| 0.8275
| 3.344063
| 2.341481
|
CN(C[C@@H](O)CNC(=O)CC1(O)CCC1)C(=O)c1ccns1
| -0.0027
| 3.592133
| 3.271253
|
Cc1ccc(cc1Cl)N/C(=N\C1CC1)/O
| 3.13672
| 2.390937
| 2.240716
|
CCN(CC)c1ccccc1C[S+]([O-])c1nc2c(n1Cc1ccccn1)CCC2
| 3.9691
| 3.718772
| 4.081984
|
CC(=O)NCC(=O)NCC1(O)CCN(C(=O)COC(C)(C)C)CC1
| -0.5927
| 2.623897
| 3.432107
|
C1CC[C@@H]2C(=C(C(=O)N=N2)N)C1
| 1.1342
| 3.932066
| 1.650902
|
CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(N)n1
| 0.9576
| 2.267602
| 2.780837
|
Cn1ncc(C(=O)NC[C@H](N2CCOCC2)C(F)(F)F)c1N
| -0.0048
| 3.264016
| 3.211413
|
Cc1nc([C@@]2(CC3CC3)CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)no1
| 3.17882
| 3.404791
| 3.971272
|
CCCNCc1coc2c(C)cc(cc12)Cl
| 3.89422
| 2.360225
| 2.37092
|
CCOC1=CC2=C(C=C1)N=C(S2)SCCCN3C(=O)C4=CC=CC=C4C3=O
| 4.4734
| 2.214221
| 3.980759
|
C/C(=C\C(=O)C)/[C@H]1CCC=C(C)C1(C)C
| 3.9042
| 3.744512
| 2.061671
|
O=C(N[C@@H]1CCNC1)N[C@@H]1CCS(=O)(=O)C1
| -1.1654
| 3.262316
| 2.470991
|
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN(C)C)c3)nc2n1
| 3.3427
| 3.659055
| 4.802649
|
NC(=O)[C@H]1CC[C@@H]1C(=O)N1CCC(NCCn2cncn2)CC1
| -0.6298
| 3.356699
| 3.201961
|
CCO/N=C/[C@@H](C)[C@@H](C(=O)OC)O
| 0.1787
| 3.740892
| 1.891001
|
CCCC/C(=C(\C)/CS)/C
| 3.4428
| 3.100043
| 1.581129
|
C[C@@H]1CC[C@H](C1)NC[C@@H](C)N(C)C
| 1.7147
| 3.28587
| 1.841939
|
CC(=O)N(C)CC(=O)N1CCC(NC(=O)[C@@]2(F)CCOC2)CC1
| -0.2995
| 3.333781
| 3.291751
|
CN1CCCC[C@H](C2=CC(=O)CCC2)C1=O
| 1.9243
| 3.183313
| 2.211416
|
CS[C@H]1CCC[C@@H](NC(=O)C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)C1
| -0.0278
| 3.415692
| 3.981988
|
O=C(Nn1ccnn1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1
| -1.6162
| 3.905887
| 3.130845
|
C#CCNC(=O)CN1C[C@H]2C(NC(=O)CC(C)C)[C@@H]2C1
| -0.1717
| 3.460553
| 2.77179
|
CCc1cnc(CN[C@@H](C)CNC(=O)CN2CCCS2(=O)=O)o1
| -0.1332
| 3.477439
| 3.441518
|
CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1
| 4.6645
| 1.836967
| 4.132103
|
CCOCCC[C@@H]1CC[C@H](C1)NC
| 2.1912
| 2.997429
| 1.85178
|
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC[C@H](O)C3)CC2)o1
| -0.2375
| 3.256976
| 3.851308
|
Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CC[C@H](O)C5)cc34)ccc21
| 2.2472
| 3.07636
| 3.751695
|
CCc1cccc(c1)OCC(=O)N(C)OC
| 1.6476
| 2.015554
| 2.231208
|
CC(=O)NCC(=O)NC[C@H](O)CN(C)C(=O)c1nc(C)oc1C
| -1.02336
| 3.087006
| 3.26159
|
COC(=O)[C@](C)(CO)NCC(=O)N[C@H](C)C(=O)N1CCCCC1
| -0.9828
| 3.177492
| 3.291951
|
CC(=O)N1CCN(CC(=O)Nc2c(Cl)cccc2Cl)CC1.O=C(O)C(=O)O
| 1.2516
| 2.080837
| 4.190651
|
C[C@@H]1CCS[C@@H](C)[C@@H](c2ccccc2)N1
| 3.2312
| 3.507409
| 2.211238
|
C=C1C=C[C@H](C=C1)[C@H]1[C@H]2CC[C@H]2C(=NN1)O
| 2.1543
| 5.137624
| 2.161263
|
Cn1nncc1C(=O)N[C@@H](CNC(=O)c1cnn2cc[nH]c12)C1CC1
| -0.2707
| 3.820535
| 3.421553
|
CCOCC(=O)N(C)C[C@@H](C)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1
| -0.192
| 3.355304
| 3.351706
|
C#CCN1CCO[C@@H](CNC(=O)[C@H]2CC[C@@H](C(=O)N(C)C)O2)C1
| -0.9276
| 3.944111
| 3.231845
|
O=C(Cc1ccsc1)N1CC[C@H](n2c(=O)[nH]c3cncnc32)C1
| 1.1972
| 3.148753
| 3.290946
|
C[C@@](C#N)(CN1CCC2(CCCC2)CC1)N
| 1.88358
| 3.683336
| 2.211892
|
C[C@@H]1C[C@H](NC(=O)CN2C(=O)CCC2=O)CN1C(=O)c1ccon1
| -0.4572
| 3.461955
| 3.341277
|
CCN[C@@H]1CCCC[C@@H]1c1nc(C(C)C)no1
| 2.8287
| 3.241734
| 2.371841
|
CCOC(=C)c1c(Cl)nsn1
| 2.1987
| 3.391965
| 1.899968
|
O=C(NCC1[C@@H]2CN(C(=O)Cc3cscn3)C[C@@H]12)c1cnn[nH]1
| -0.0619
| 4.090672
| 3.321055
|
CCCCOCCOCCC[C@@H](C)NCC
| 2.5979
| 2.606602
| 2.312198
|
O=C(CCC(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1)N1CCC(O)CC1
| -1.589
| 3.098284
| 4.511447
|
CC(C)(C)c1nn(CC(N)=O)cc1Br
| 1.4284
| 2.730646
| 2.59032
|
CCOC(=O)C(=C)Cc1ccc(cc1)O
| 2.054
| 2.068079
| 2.060943
|
Cc1c(-c2scc(F)c2F)sc2c(C)c(-c3sc(-c4sc5c(OC(F)(F)C(F)(F)F)csc5c4OC(F)(F)C(F)(F)F)c(F)c3F)sc12
| 13.60404
| 4.472405
| 8.098625
|
COC(=O)c1ccnc(c1)[C@@H]1CCCCC1=O
| 2.0949
| 2.788801
| 2.331052
|
C1=CC=NC(=C1)C2=NC(=CS2)C=O
| 2.0176
| 2.384603
| 1.900201
|
C1=CC=C2C(=C1)C(=NC=N2)SCC(=O)NC3=CC=CC(=C3)C#N
| 3.23228
| 2.017425
| 3.200732
|
O=C1O[C@H]2CC[C@@H]1C=C2
| 0.878
| 4.962184
| 1.240524
|
CC1CCCCC1NC(=O)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1
| 2.6754
| 3.714241
| 4.071337
|
CCC(CC)(Cc1cccc(c1C)N(=O)=O)N
| 2.96322
| 2.574094
| 2.361525
|
C[C@@H](CC(N)=O)C(=O)NCCCNCc1nc(-c2ccncn2)no1
| -0.366
| 3.080234
| 3.471706
|
CC(C)(CNC(=O)C(=O)NCCCN1C(=O)CNC1=O)c1ccncc1
| -0.4665
| 2.65336
| 3.61175
|
C[C@H](F)CCN1C[C@@H](O)[C@H](NC(=O)c2coc(S(N)(=O)=O)c2)C1
| -0.55
| 3.991989
| 3.491108
|
O=c1[nH]c(Cc2nc3ccccc3[nH]2)nc2cc3ccccc3cc12
| 3.5434
| 2.302688
| 3.261168
|
CC(C)(C)c1cnc(nc1)N1CCN(C)CC1
| 1.5259
| 2.171004
| 2.341844
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NNC(=O)C3=CC=CC=C3C(=O)O
| 2.9779
| 1.928137
| 3.741267
|
C(CCl)CNc1ccnc(CO)c1Cl
| 2.2681
| 2.737275
| 2.340327
|
CCc1nc(CN(C)C2CCN(Cc3cnc(C)cn3)C2)no1
| 1.43672
| 3.161397
| 3.162012
|
CCN[C@H]1COC[C@H]1/C(=N\c1cnccn1)/O
| 0.6891
| 3.967673
| 2.361273
|
Cc1cc(C(=O)N[C@@H]2CN(C(=O)Cn3ccnc3C)C[C@H]2O)n[nH]1
| -0.77526
| 3.470457
| 3.321597
|
C[C@@H](CC(C)(C)c1cccc(c1)F)N
| 2.8406
| 2.626638
| 1.951423
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.