Datasets:
edmanft
/
zinc250k

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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
249,300
Cn1ccc(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)cc1=O
[C][N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C][=C][C][Ring2][Ring1][#Branch1][=O]
2.0992
0.92786
2.676136
249,301
CC[C@H](Cc1ccccc1)NC(=O)N[C@H](C)Cn1cncn1
[C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1]
1.9871
0.82555
2.985924
249,302
CC[NH2+]Cc1ccccc1N1CC2(CCOCC2)C1
[C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=Branch2]
1.3867
0.896575
3.792255
249,303
Cc1nc(C)c([C@@H](C)[NH+](C)Cc2cnc3c(C)cccn23)s1
[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][S][Ring2][Ring1][Branch1]
2.49196
0.801756
4.293468
249,304
COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCc1ccc(Cl)cc1
[C][O][C][=N][C][=C][Branch1][P][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
4.94834
0.415631
2.329363
249,305
COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCC[NH+]4[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)sc(C)c1C
[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C@@][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O][S][C][Branch1][C][C][=C][Ring2][Ring1][=C][C]
1.78248
0.493724
5.430969
249,306
C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(I)cc2)C1
[C][C@@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C]
2.4882
0.607881
2.527499
249,307
CCOC(=O)c1ccc(Nc2nc3ccccc3c3nncn23)cc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2]
3.1978
0.569065
2.217944
249,308
CCOC(=O)[C@@]1(CC)C[C@](C)(c2csc(N)n2)OC1=O
[C][C][O][C][=Branch1][C][=O][C@@][Branch1][Ring1][C][C][C][C@][Branch1][C][C][Branch1][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][O][C][Ring1][=C][=O]
1.8469
0.677896
3.979166
249,309
CC[C@@](C)([C@@H](O)CCC[C@@H]1CCCO1)[NH+]1CCCCC1
[C][C][C@@][Branch1][C][C][Branch1][#C][C@@H1][Branch1][C][O][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1]
1.9341
0.753289
4.794463
249,310
COC(=O)c1ccc2c([O-])nc(C[NH+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)nc2c1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O-1][=N][C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N]
1.5713
0.627058
4.430461
249,311
CCCc1cc(C(=O)N2CCC(Oc3cc[nH+]cc3)CC2)no1
[C][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][O][Ring2][Ring1][Ring2]
2.1248
0.850243
3.343396
249,312
COc1cccc2cc(C(=O)NC[C@H]([C@@H]3CCOC3)N3CCOCC3)oc12
[C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][O][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1]
1.9085
0.837762
3.28109
249,313
Cc1ccc([C@H](CNC(=O)N(C)C[C@@H]2CCCO2)[NH+](C)C)cc1
[C][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1]
1.00102
0.832989
3.844919
249,314
O=c1[nH]nc2ccc(NC[C@H]3C[C@H](O)C[NH+]3Cc3ccccc3)nn12
[O][=C][NH1][N][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C@H1][C][C@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1]
-0.9522
0.503165
4.53384
249,315
CCCSC[C@H](O)[C@H](C)CC
[C][C][C][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C]
2.5366
0.626506
3.400767
249,316
CC(C)Cc1nnc(NC(=O)c2cccc(-n3nc([O-])ccc3=O)c2)s1
[C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][N][=C][Branch1][C][O-1][C][=C][C][Ring1][#Branch1][=O][=C][Ring1][=C][S][Ring2][Ring1][=Branch1]
1.6084
0.736294
2.777474
249,317
Cc1csc(CN2CCN(c3[nH+]cccc3N)CC2)n1
[C][C][=C][S][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=NH1+1][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1]
1.17002
0.933194
3.410344
249,318
C[C@H]1OCC[C@H]1C(=O)c1cccs1
[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1]
2.3558
0.679254
3.40247
249,319
C[C@@H](NC(=O)NC(C)(C)c1ccc(F)cc1Cl)[C@H]1CCCO1
[C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C@H1][C][C][C][O][Ring1][Branch1]
3.5809
0.865373
3.292578
249,320
Cc1cc(NC(=O)[C@@H](C)N2CCN(Cc3cccc(Cl)c3)CC2)on1
[C][C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][O][N][=Ring2][Ring1][Branch2]
2.78122
0.880496
2.603136
249,321
COc1cccc(C(=O)CSc2nnc(CO)n2C2CC2)c1
[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2]
2.0889
0.62443
2.243421
249,322
NS(=O)(=O)Cc1cccc(NC(=O)c2n[nH]c3ccccc23)c1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C]
1.6037
0.678976
2.122867
249,323
O=S(=O)(/N=C(\[O-])[C@@H]1SCCc2ccccc21)C1CCCC1
[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][/N][=C][Branch1][C][\O-1][C@@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1]
2.0482
0.633027
3.859204
249,324
C[NH+](C)[C@@H](c1ccccn1)C1CCC(CNC(=O)Cc2cccnc2)CC1
[C][NH1+1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][P]
1.8275
0.790249
3.489245
249,325
CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2]
3.051
0.781905
1.797276
249,326
O=C(Nc1ccccc1SCC(F)(F)F)C(=O)N1CCC[C@H](O)C1
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1]
2.2628
0.640681
2.934983
249,327
C[C@H](NCCN1CCOCC1)c1ccccc1
[C][C@H1][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.6694
0.845379
2.21352
249,328
Cn1cc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NC3CCCC3)[nH]n2)ccc1=O
[C][N][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][NH1][N][=Ring1][=N][C][=C][C][Ring2][Ring1][O][=O]
2.1482
0.828403
3.114748
249,329
c1ccc(CNc2nnc(SCc3nnnn3-c3ccccc3)s2)cc1
[C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2]
3.4182
0.481252
2.220018
249,330
O=C([O-])C[C@H]([NH2+]Cc1ccco1)C(=O)Nc1cccc(O)c1
[O][=C][Branch1][C][O-1][C][C@H1][Branch1][#Branch2][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
-0.8041
0.646857
3.900381
249,331
C[C@H]1OCC[C@@H]1C(=O)N1CCC([C@H](O)c2ccccc2)CC1
[C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
2.3836
0.933014
3.335369
249,332
CCO[C@H]1C[C@H](NC(=O)NCc2ncccc2C)C12CCCC2
[C][C][O][C@H1][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][C][C][C][Ring1][Branch1]
2.92702
0.869727
3.858144
249,333
C[C@H](Cn1cccn1)[NH2+]Cc1cccs1
[C][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1]
1.0967
0.818009
3.991925
249,334
CN1C(=O)C[C@H](C(=O)NCCCSc2ccccc2)[C@H]1c1cccnc1
[C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.8996
0.597148
3.089081
249,335
O=C(NCc1ccc2c(c1)OCO2)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1
[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][P]
2.0256
0.745268
3.318619
249,336
Cc1ccn2/c(=N/C(=O)c3cc4ccccc4n3C)[nH]nc2c1
[C][C][C][=C][N][/C][=Branch2][Ring1][Ring2][=N][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][NH1][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1]
2.20362
0.587292
2.964782
249,337
CC(C)c1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)CC[C@@H]4CCCO4)C3)noc2n1
[C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch2][Ring1][Branch2][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][#C][=N][O][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][N]
5.0302
0.626734
3.657824
249,338
CC[C@H](C)CN(C)C(=O)NCc1cccc(NC(C)=O)c1
[C][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2]
2.8325
0.840472
2.490695
249,339
C[C@H]([NH2+]CCc1nccn1C)[C@@H](C)C(=O)[O-]
[C][C@H1][Branch1][N][NH2+1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1]
-1.6995
0.665223
4.827325
249,340
C#CCOc1cc(F)ccc1NC(=O)N1C[C@H](O)C[C@H]1C1CCCCC1
[C][#C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
3.3851
0.793594
3.306322
249,341
Brc1cscc1[C@H]1CCCCC[NH2+]1
[Br][C][=C][S][C][=C][Ring1][Branch1][C@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1]
2.6891
0.796683
4.741807
249,342
CC(C)[NH+](CC(=O)N1CCO[C@H](c2ccc(F)cc2)C1)C[C@@H]1CCCCO1
[C][C][Branch1][C][C][NH1+1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C@@H1][C][C][C][C][O][Ring1][=Branch1]
1.588
0.823645
4.127346
249,343
Cn1ncc([N+](=O)[O-])c1C(=O)NCc1cccs1
[C][N][N][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1]
1.3198
0.674594
2.381955
249,344
C[C@H](C#N)[C@@H](O)c1cc(Cl)cs1
[C][C@H1][Branch1][Ring1][C][#N][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1]
2.59458
0.797473
4.028858
249,345
C[C@H](Nc1ccc2[nH]ccc2c1)c1cc(F)cc(F)c1
[C][C@H1][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2]
4.6192
0.68343
2.670961
249,346
Cc1cccn2c(=O)c(C(=O)NCc3n[nH]c(=S)n3C3CC3)cnc12
[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2]
1.52191
0.697575
2.644769
249,347
CC(=O)c1ccc(NC(=O)N[C@H](c2ccccc2)c2ccccn2)cc1C
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C]
4.50372
0.63007
2.510648
249,348
CCc1nnc([C@H]2Cc3ccccc3CN2)o1
[C][C][C][=N][N][=C][Branch1][#C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][O][Ring1][#C]
2.019
0.859779
3.04293
249,349
Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NC[C@H]1CCO[C@H]1c1ccccc1
[C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.02766
0.615172
3.321566
249,350
O=C(NCc1cn2cc(Br)ccc2n1)Nc1cn[nH]c1
[O][=C][Branch2][Ring1][Ring1][N][C][C][=C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1]
2.1416
0.687761
2.667545
249,351
CC(=O)c1ccc(NCC(C)(C)N2CCOCC2)c([N+](=O)[O-])c1
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2]
2.3201
0.492259
2.421274
249,352
COc1cc(/C=C/C(=O)N[C@@H](C)c2cn(C)nc2C)cc(OC)c1
[C][O][C][=C][C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1]
2.63632
0.824802
2.795483
249,353
O=C(/C=C/c1cc(Br)cs1)N[C@@H]1CCS(=O)(=O)C1
[O][=C][Branch1][=N][/C][=C][/C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
1.8271
0.852077
3.18913
249,354
CCOc1c(F)cccc1C(=O)Nc1ccccc1-n1nnnc1CC
[C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][C][C]
3.0148
0.727091
2.277815
249,355
O=c1c2ccccc2[nH]c(=S)n1CCS
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=S][N][Ring1][O][C][C][S]
1.98889
0.623267
2.369108
249,356
CCc1nc(C[NH+]2CCC(CNc3ccc(Cl)cn3)CC2)cs1
[C][C][C][=N][C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][#C][=C][S][Ring2][Ring1][Branch1]
2.6609
0.837237
3.681092
249,357
Cc1nc(-c2cccnc2)sc1[C@H](C)[NH2+]CCC1=CCCC1
[C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=Ring1][O][C@H1][Branch1][C][C][NH2+1][C][C][C][=C][C][C][C][Ring1][Branch1]
3.63832
0.805618
3.892756
249,358
Cc1nc2cc([C@@H]3CCCCN3C(=O)[C@@H]3CCOC3)nn2c(O)c1C
[C][C][=N][C][=C][C][Branch2][Ring1][Ring2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][=N][N][Ring2][Ring1][C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1][C]
2.14184
0.905994
3.624502
249,359
C[C@H](C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1)n1cccn1
[C][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][#C][N][C][=C][C][=N][Ring1][Branch1]
3.6847
0.770485
2.653771
249,360
N#CCc1cccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)c1
[N][#C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][C][Ring1][N][=C][Ring2][Ring1][Ring2]
1.42388
0.925783
2.976398
249,361
CCOC(=O)[C@@]1(C)C/C(=N/c2cccc(C(=O)[O-])c2)C(=O)N1c1ccccc1
[C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][C][/C][=Branch1][P][=N][/C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.8813
0.743469
3.491128
249,362
Cc1ccccc1C1=NO[C@@H](CC2(C(=O)N[C@H]3CCS(=O)(=O)C3)CCOCC2)C1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C@@H1][Branch2][Ring1][#C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][O][C][C][Ring1][S][C][Ring2][Ring1][=Branch1]
1.97822
0.790298
3.664022
249,363
Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c1-c1ccccc1OC2
[C][N][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2]
2.1707
0.669922
2.469094
249,364
O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc([N+](=O)[O-])c1
[O][=C][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
2.9506
0.583496
1.955777
249,365
COc1ccnc(-c2nsc(N)n2)c1
[C][O][C][=C][C][=N][C][Branch1][O][C][=N][S][C][Branch1][C][N][=N][Ring1][=Branch1][=C][Ring1][N]
1.1909
0.811874
2.545325
249,366
CCC1(C)CC[NH+]([C@@H]2CC[C@@](CO)([NH2+]C(C)C)C2)CC1
[C][C][C][Branch1][C][C][C][C][NH1+1][Branch2][Ring1][Ring2][C@@H1][C][C][C@@][Branch1][Ring1][C][O][Branch1][#Branch1][NH2+1][C][Branch1][C][C][C][C][Ring1][O][C][C][Ring2][Ring1][C]
0.3368
0.684525
5.833998
249,367
CCOC(=O)c1c(C)csc1NC(=O)c1occc1Br
[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][Br]
3.84102
0.817046
2.575528
249,368
CCCCCC(C)(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
[C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C]
3.7166
0.71462
2.07785
249,369
CCn1c(C[C@](C)(O)[C@@H]2CCC[NH2+]C2)nc2ccccc21
[C][C][N][C][Branch1][P][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]
1.3231
0.901363
4.137927
249,370
COc1cc(C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC
[C][O][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C]
2.681
0.659802
2.73799
249,371
CC[NH2+][C@H](Cc1cc(CC)nn1C)[C@@H]1CN(CC)CCO1
[C][C][NH2+1][C@H1][Branch1][=C][C][C][=C][C][Branch1][Ring1][C][C][=N][N][Ring1][#Branch1][C][C@@H1][C][N][Branch1][Ring1][C][C][C][C][O][Ring1][Branch2]
0.1976
0.801055
4.322365
249,372
COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)CCc2ccc(F)cc2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]
4.1698
0.622107
2.762784
249,373
Cc1nnc(SCCC(=O)Nc2cccc(F)c2)s1
[C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring2][Ring1][C]
3.10652
0.850644
2.056821
249,374
CCCCOC(=O)[C@@](C)(N)C(F)(F)F
[C][C][C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F]
1.6094
0.574766
3.095847
249,375
COc1cccc(CNC(=O)C2CCN(C(=O)c3ccc(OC)c4ccccc34)CC2)c1
[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C]
4.0256
0.61586
2.010987
249,376
CC(C)C[NH+](C1CC1)[C@H]1CCC(C)(C)[C@@H]1O
[C][C][Branch1][C][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][O]
1.2392
0.749333
5.189992
249,377
CC(C)CO[C@@H]1CC[C@H](O)C1
[C][C][Branch1][C][C][C][O][C@@H1][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1]
1.5724
0.681385
3.130385
249,378
COc1ccc(-c2noc(C[NH+]3CCN(Cn4c(=O)n(C)c5ccccc54)CC3)n2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=N][O][C][Branch2][Ring2][C][C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C]
0.7568
0.489642
3.313877
249,379
CCc1ccc([C@H](CO)NC(=O)c2cnn(C(C)(C)C)c2)cc1
[C][C][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1]
2.6639
0.887776
2.799959
249,380
Cc1ccc(CNC(=O)c2cc3cc(S(=O)(=O)N(C)C)ccc3n2Cc2ccccc2)cc1
[C][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S]
4.17832
0.431321
2.15757
249,381
CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)o1
[C][C][S@][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N]
3.8953
0.84779
3.434269
249,382
O=C(CCCOc1cccnc1)Nc1scnc1-c1ccc(F)cc1
[O][=C][Branch1][=N][C][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
4.1419
0.620778
2.26636
249,383
Cc1cc(NCc2ccc([O-])c[nH+]2)ccc1F
[C][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][O-1][C][=NH1+1][Ring1][#Branch1][=C][C][=C][Ring1][#C][F]
1.63392
0.881484
3.813742
249,384
O=C(NCc1ccccc1)C1CC[NH+]([C@@H]2CCC[C@@H](C3CC3)C2)CC1
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH1+1][Branch1][S][C@@H1][C][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][#C]
2.5665
0.84601
3.948955
249,385
CC1(C)CCN(C(=O)c2cccc(Cl)c2)C1
[C][C][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C]
3.2121
0.723446
1.960525
249,386
O=C(Nc1ccccc1F)c1cc(=O)c2cc(Cl)cc(Cl)c2o1
[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=N]
4.4912
0.707075
2.118166
249,387
CC(C)N(C)C(=O)[C@@H]1CSCN1C(=O)c1cc2ccccc2[nH]1
[C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
2.5498
0.938432
3.028395
249,388
CC(C)(CNC(=O)c1cccc(F)n1)c1ccncc1
[C][C][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1]
2.3233
0.870943
2.402247
249,389
Cn1cnn(-c2ccc(NCc3cnn(-c4ccc(F)cc4)c3)cc2)c1=O
[C][N][C][=N][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2][=O]
2.5079
0.590015
2.470237
249,390
O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC=CCC1
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C@H1][C][C][=C][C][C][Ring1][=Branch1]
4.7737
0.787922
2.312036
249,391
COC(=O)c1ccccc1S(=O)(=O)Nc1cccc(O)c1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
1.9796
0.847034
1.866878
249,392
C[C@@H](NC(=O)C1CCC1)C(=O)N[C@H]1CC[NH+](C)[C@@H]1c1ccc(Cl)cc1
[C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][NH1+1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
1.0891
0.741744
4.162973
249,393
C[C@@H](OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
[C][C@@H1][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl]
3.0144
0.359962
2.408908
249,394
CC(=O)c1ccc(OCc2nn(-c3ccccc3)c3c2CCC3)cc1F
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][F]
4.2817
0.61879
2.28793
249,395
C[C@H]1CCN(C(=O)N[C@@H](C)c2cccc(N3CCOC3=O)c2)[C@@H](C)C1
[C][C@H1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C@@H1][Branch1][C][C][C][Ring2][Ring1][Branch2]
3.5342
0.890067
3.362818
249,396
CC[NH+](CC)[C@@H]1CCc2c(c(C(=O)NCc3cccs3)nn2C)C1
[C][C][NH1+1][Branch1][Ring1][C][C][C@@H1][C][C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][=C][C][C][Ring2][Ring1][Ring1]
1.1936
0.834957
3.975604
249,397
CC1(C)CN(C(=O)Nc2ccc(OC(F)F)c(F)c2)CCS1
[C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][C][C][S][Ring2][Ring1][Branch1]
3.7864
0.886949
2.654562
249,398
COc1ccc(N2C[C@@H](C(=O)NCC(F)(F)F)CC2=O)cc1OC
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2][O][C]
1.7352
0.888557
2.573543
249,399
NC(=O)COc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)cc1
[N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1]
2.9812
0.864805
2.532405