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
|
|---|---|---|---|---|---|
0
|
CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][O][C][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S][=C][Ring2][Ring1][Ring2]
| 5.0506
| 0.702012
| 2.084095
|
1
|
C[C@@H]1CC(Nc2cncc(-c3nncn3C)c2)C[C@@H](C)C1
|
[C][C@@H1][C][C][Branch2][Ring1][Ring2][N][C][=C][N][=C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][=C][Ring1][N][C][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring2]
| 3.1137
| 0.928975
| 3.432004
|
2
|
N#Cc1ccc(-c2ccc(O[C@@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1
|
[N][#C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]
| 4.96778
| 0.599682
| 2.470633
|
3
|
CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1
|
[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Ring1][N][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2]
| 4.00022
| 0.690944
| 2.822753
|
4
|
N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C([O-])[C@H](C#N)C12CCCCC2
|
[N][#C][C][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Branch1][C][O-1][C@H1][Branch1][Ring1][C][#N][C][Ring2][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch1]
| 3.60956
| 0.789027
| 4.035182
|
5
|
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br
|
[C][C][NH1+1][Branch1][Ring1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][C][C@H1][Branch1][C][O][C][=C][S][C][=C][Ring1][Branch1][Br]
| 2.6374
| 0.824369
| 5.091438
|
6
|
COc1ccc(C(=O)N(C)[C@@H](C)C/C(N)=N/O)cc1O
|
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][/C][Branch1][C][N][=N][/O][C][=C][Ring1][P][O]
| 0.9978
| 0.327297
| 2.852316
|
7
|
O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1
|
[O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
| 2.3347
| 0.687612
| 2.627857
|
8
|
Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N
|
[C][C][C][Branch1][=C][/C][=N][/C][=C][C][Branch1][C][Br][=C][C][=N][Ring1][#Branch1][=C][Branch1][C][O][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][#Branch1][C][#N]
| 4.2813
| 0.483079
| 3.073935
|
9
|
C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+]
|
[C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][C][C@H1][Ring1][#C][NH3+1]
| 0.8801
| 0.835024
| 3.947933
|
10
|
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1
|
[C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring2][N][C@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][P]
| 5.80758
| 0.533055
| 3.173202
|
11
|
Cc1ccc2nc(S[C@H](C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1
|
[C][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]
| 3.41742
| 0.645398
| 2.692306
|
12
|
O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1
|
[O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
| 2.3794
| 0.873136
| 2.7332
|
13
|
Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C]
| 3.61572
| 0.797804
| 3.350352
|
14
|
CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1
|
[C][C][C][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=O][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1]
| 1.8118
| 0.787346
| 3.077567
|
15
|
CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1
|
[C][C][Branch1][C][C][C][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2]
| 0.613
| 0.525052
| 3.112533
|
16
|
Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
|
[C][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][S]
| 4.22504
| 0.577049
| 2.429037
|
17
|
CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1
|
[C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1]
| 2.1622
| 0.80007
| 2.037915
|
18
|
Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C
|
[C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#C][C]
| 3.39202
| 0.329474
| 2.622178
|
19
|
CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1
|
[C][C][Branch1][C][C][C@@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][O]
| 3.8036
| 0.788499
| 2.940469
|
20
|
CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H](C)c1cccc(F)c1F
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F]
| 2.2362
| 0.825488
| 3.878254
|
21
|
Cc1nc2c(c(Nc3ncc(C)s3)n1)CCN(C(=O)CCc1ccccc1)C2
|
[C][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][Ring1][=N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]
| 3.81104
| 0.69179
| 2.545686
|
22
|
O=C(NCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1cccnc1
|
[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1]
| 1.419
| 0.658575
| 3.194352
|
23
|
O=c1n(CCO)c2ccccc2n1CCO
|
[O][=C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][O]
| -0.2124
| 0.776598
| 2.108635
|
24
|
COC(=O)Cc1csc(NC(=O)Cc2coc3cc(C)ccc23)n1
|
[C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Ring1]
| 3.09442
| 0.710429
| 2.308817
|
25
|
Cc1ccc(N2CC[C@@H](NS(=O)(=O)c3ccccc3C)C2=O)cc1C
|
[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C@@H1][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][C]
| 2.69566
| 0.909749
| 2.595621
|
26
|
CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1
|
[C][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N]
| 1.4169
| 0.751938
| 2.906807
|
27
|
CC(=O)Nc1c2n(c3ccccc13)C[C@](C)(C(=O)NC1CCCCC1)N(C1CCCCC1)C2=O
|
[C][C][=Branch1][C][=O][N][C][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][N][=O]
| 4.5958
| 0.663239
| 3.198361
|
28
|
N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12
|
[N][#C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C@@][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
| 3.26928
| 0.919377
| 3.918602
|
29
|
Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12
|
[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][C][=C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
| 1.79382
| 0.934718
| 3.449086
|
30
|
CNC(=O)c1ccc(/C=C/C(=O)Nc2c(C)cc(C)nc2Cl)cc1
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Ring2]
| 3.36334
| 0.647653
| 2.239472
|
31
|
CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1
|
[C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][N][N][Ring1][Branch1][C][Branch1][C][C][C][C][N][=N][Ring2][Ring1][O]
| 3.4512
| 0.819557
| 3.350933
|
32
|
C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1
|
[C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 3.7738
| 0.622224
| 2.257848
|
33
|
CCc1ccc(N(Cc2ccc(C)s2)C(=O)c2ccc(=O)n(C)n2)cc1
|
[C][C][C][=C][C][=C][Branch2][Ring1][P][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][Ring2][Ring1][Branch2]
| 3.55962
| 0.676123
| 2.398372
|
34
|
CCOC(=O)c1nnc2ccccc2c1N1CC[C@@H]([NH+](CC)CC)C1
|
[C][C][O][C][=Branch1][C][=O][C][=N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C@@H1][Branch1][Branch2][NH1+1][Branch1][Ring1][C][C][C][C][C][Ring1][#Branch2]
| 1.3099
| 0.810674
| 3.88984
|
35
|
Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccnc(OC(C)(C)C)c1
|
[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O]
| 2.9175
| 0.878348
| 2.458668
|
36
|
O=C(O[C@H]1CCOC1)C1(c2ccc(Cl)c(Cl)c2)CCC1
|
[O][=C][Branch1][=Branch2][O][C@H1][C][C][O][C][Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][N]
| 3.7472
| 0.773968
| 2.933867
|
37
|
CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C
|
[C][C][C][NH2+1][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][=C][Ring1][Branch1][C]
| 0.66112
| 0.820214
| 4.591978
|
38
|
O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O
|
[O][=C][Branch1][P][N][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O]
| 1.8531
| 0.773067
| 2.15878
|
39
|
CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1
|
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][Ring1][S]
| 2.4523
| 0.799313
| 2.276808
|
40
|
O=[N+]([O-])c1c(Nc2cccc3ncccc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1
|
[O][=N+1][Branch1][C][O-1][C][=C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][N][=C][Ring1][P][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N]
| 4.6566
| 0.323171
| 2.39971
|
41
|
O=C(CCCO)Nc1ccc(F)cc1F
|
[O][=C][Branch1][Branch1][C][C][C][O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]
| 1.6758
| 0.80881
| 1.728031
|
42
|
NC(=O)CCOc1ccc(NC(=O)C[C@H]2CCc3ccccc32)cc1
|
[N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1]
| 2.9994
| 0.805668
| 2.459114
|
43
|
COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1
|
[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1]
| 2.18104
| 0.917217
| 1.912049
|
44
|
CC(=O)c1c(O)cccc1COc1ccccc1
|
[C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 3.1738
| 0.825498
| 1.81042
|
45
|
CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)no2)cn1
|
[C][C][N][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=N][Ring2][Ring1][O]
| 4.0031
| 0.603371
| 3.00157
|
46
|
COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(Br)c[nH+]1)C(F)(F)F
|
[C][O][C][=Branch1][C][=O][C@][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=NH1+1][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]
| 3.1901
| 0.51507
| 3.788625
|
47
|
Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C
|
[C][C][NH1][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][C]
| 4.31024
| 0.524624
| 2.522851
|
48
|
Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1
|
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1]
| 3.55504
| 0.880928
| 3.166322
|
49
|
CCn1cc(C(=O)N[C@H]2CC(=O)N(C)C2)c(C(C)C)n1
|
[C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][C]
| 0.9869
| 0.905427
| 3.100388
|
50
|
COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C
|
[C][O][C][=C][C][=C][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C]
| 5.1694
| 0.60464
| 2.394034
|
51
|
COc1ccc([C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
| 4.2683
| 0.731483
| 2.121841
|
52
|
O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1
|
[O][=C][C][C@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][N][Ring1][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
| 3.3055
| 0.718284
| 2.688927
|
53
|
C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1
|
[C][C@H1][C][C][C][N][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][=C]
| 3.92
| 0.558888
| 2.616749
|
54
|
C=CCN(C(=O)C/C=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1
|
[C][=C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][/C][=C][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
| 2.60002
| 0.749991
| 3.079857
|
55
|
O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nncs1
|
[O][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][Ring1][=C][N][C][=N][N][=C][S][Ring1][Branch1]
| 2.2271
| 0.397217
| 2.465156
|
56
|
CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O
|
[C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][N][=O]
| 3.5051
| 0.857208
| 2.310321
|
57
|
COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=N][Ring1][=C]
| 3.8916
| 0.605621
| 2.00698
|
58
|
Cc1occc1C(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1
|
[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
| 4.3967
| 0.459245
| 2.477264
|
59
|
COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][S][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1]
| 3.3865
| 0.763183
| 2.863882
|
60
|
CC[C@@H](NC(=O)[C@H](C)n1cccn1)c1ccc(C)c(F)c1
|
[C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2]
| 3.15912
| 0.905928
| 3.006379
|
61
|
CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1
|
[C][C][C][C@][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][O][N][C][Ring1][Branch1][=O][C][C][NH2+1][C][Ring1][=C]
| -1.7138
| 0.582061
| 4.988747
|
62
|
O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1
|
[O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][Ring1][=N][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
| 2.6592
| 0.382617
| 2.118806
|
63
|
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O
|
[C][C][N][C][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][=N][N][Branch1][Ring2][C][C][O][C][Ring1][#C][=O]
| -1.4271
| 0.71665
| 3.85996
|
64
|
C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1
|
[C][=C][C][N][C][Branch2][Ring1][Branch1][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][N][=C][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| 4.5236
| 0.501178
| 2.745497
|
65
|
CCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O
|
[C][C][O][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][Ring1][#Branch2][=O]
| -1.7608
| 0.441574
| 4.085911
|
66
|
Cc1ccc(-c2nnc(C[NH+](CCO)[C@H]3CCc4ccccc43)o2)cc1
|
[C][C][=C][C][=C][Branch2][Ring1][S][C][=N][N][=C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][Ring2][C][C][O][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
| 2.10972
| 0.717526
| 3.930488
|
67
|
Cc1cc(-n2c(C)cc(C[NH2+][C@H](C)c3ccc(F)c(F)c3)c2C)no1
|
[C][C][=C][C][Branch2][Ring2][Ring2][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C][=N][O][Ring2][Ring1][Branch2]
| 3.49336
| 0.751492
| 3.745735
|
68
|
C[C@@H](NC(=O)Nc1ccn(-c2ncccc2Cl)n1)[C@@H]1CCCO1
|
[C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][C@@H1][C][C][C][O][Ring1][Branch1]
| 2.6097
| 0.896937
| 3.296798
|
69
|
COc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1Cl
|
[C][O][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][Cl]
| 2.9941
| 0.810641
| 2.343667
|
70
|
COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1
|
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][/C][=C][\O][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring1][S][C][Ring2][Ring1][Ring1][=O][=C][Ring2][Ring1][=N]
| 4.24262
| 0.334645
| 2.518787
|
71
|
COc1ccc([C@@H](NC(=O)Nc2cc(C)ccc2Cl)C2CCOCC2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]
| 4.94642
| 0.729271
| 2.596967
|
72
|
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+]
|
[C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH3+1]
| 2.4116
| 0.872582
| 4.054199
|
73
|
C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C
|
[C][C@H1][Branch1][C][NH3+1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C]
| 1.895
| 0.822747
| 3.31505
|
74
|
COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][C][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2]
| 3.1302
| 0.666729
| 2.110015
|
75
|
O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1
|
[O][=C][Branch1][#C][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][NH2+1][C][C][Ring1][=Branch1]
| -1.7369
| 0.645282
| 4.149956
|
76
|
COCC[C@H](C)C(=O)N[C@@H](C)COC
|
[C][O][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C]
| 0.8101
| 0.676565
| 2.936499
|
77
|
Cc1cc(N(C)C)ccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1
|
[C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C]
| 1.64362
| 0.851287
| 2.898804
|
78
|
C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1
|
[C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][NH2+1][C@@H1][Ring1][Branch1][C][C][NH1+1][C][C][C][C][Ring1][Branch1]
| -1.6108
| 0.576685
| 5.948812
|
79
|
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1
|
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]
| 0.25058
| 0.579669
| 3.623965
|
80
|
CCOc1ncnc(S(=O)(=O)CC)c1N
|
[C][C][O][C][=N][C][=N][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][O][N]
| 0.2511
| 0.764218
| 2.791969
|
81
|
CC[C@@H](NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccncc1
|
[C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
| 5.0413
| 0.642432
| 2.464385
|
82
|
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
|
[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
| 4.4257
| 0.450695
| 2.586245
|
83
|
CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1
|
[C][C][C@@H1][Branch1][C][C][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]
| 4.4077
| 0.837071
| 2.588799
|
84
|
Cc1cc(C)c2nc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)sc2c1
|
[C][C][=C][C][Branch1][C][C][=C][N][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][C][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][N]
| 2.37584
| 0.739081
| 2.906325
|
85
|
CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1
|
[C][C][C][=N][N][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][=Branch1]
| 3.1684
| 0.787718
| 2.421833
|
86
|
CCc1ccc(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)cc1
|
[C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][=C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch2]
| 3.6096
| 0.747261
| 2.022571
|
87
|
Cc1ccc(C(=O)N[C@H]2CCC[NH2+][C@H]2C)cc1F
|
[C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C@H1][C][C][C][NH2+1][C@H1][Ring1][=Branch1][C][C][=C][Ring1][S][F]
| 0.97822
| 0.819948
| 3.817036
|
88
|
C[C@H](OC(=O)c1nc(C2CC2)n2ccccc12)c1cnc2ccccc2c1
|
[C][C@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=Ring1][N][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| 4.6779
| 0.475727
| 2.94981
|
89
|
CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-]
|
[C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1]
| -0.2316
| 0.687621
| 3.359962
|
90
|
CCC[C@@H]1CN(C(=O)C(=O)Nc2ccc(C)nc2Cl)CCO1
|
[C][C][C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Cl][C][C][O][Ring2][Ring1][Ring1]
| 2.00942
| 0.684798
| 2.967304
|
91
|
C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1
|
[C][C@H1][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][N][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 4.3596
| 0.716369
| 2.731354
|
92
|
COC(=O)C1(NC(=O)[C@H]2C[C@H]2c2c(F)cccc2F)CCSCC1
|
[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][S][C][C][Ring2][Ring1][Ring2]
| 2.6233
| 0.841265
| 3.536271
|
93
|
N#CC1(NC(=O)COc2cccc(Cl)c2)CCCC1
|
[N][#C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][Ring1][P]
| 2.67138
| 0.917283
| 2.194072
|
94
|
COC1CC[NH+](CCNc2nccn(C)c2=O)CC1
|
[C][O][C][C][C][NH1+1][Branch1][S][C][C][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring1][P]
| -1.1141
| 0.747304
| 3.968277
|
95
|
C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(OC)ccc1Cl
|
[C][=C][C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Cl]
| 4.4769
| 0.419977
| 2.204004
|
96
|
Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1
|
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1]
| 2.57252
| 0.680288
| 2.075582
|
97
|
O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1O
|
[O][=C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Ring1][Branch2][=C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O]
| 0.1271
| 0.159707
| 2.703933
|
98
|
Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3ccco3)cc1CC2
|
[C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Ring1][=N][C][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][Ring1]
| 1.93192
| 0.675385
| 2.845261
|
99
|
CCc1ccc(CNC(=O)c2ccc(-c3nccnc3N3CCCCC3)cc2)cc1
|
[C][C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N]
| 4.6263
| 0.626559
| 2.085946
|
End of preview. Expand
in Data Studio
zinc250k contains the 250k molecule subset used in the "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules" paper (doi:10.1021/acscentsci.7b00572).
The dataset contains the original columns from https://github.com/aspuru-guzik-group/chemical_vae/blob/main/models/zinc_properties/250k_rndm_zinc_drugs_clean_3.csv, namely smiles, logP, QED, and SAS and an additional selfies column.
This dataset can be used for benchmarking chemical Language Models or training new ones on molecular property regression.
To download the dataset:
from datasets import load_dataset
dataset = load_dataset("edmanft/zinc250k")
All credits go to the authors of the paper and the code repository https://github.com/aspuru-guzik-group/chemical_vae/
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