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 |
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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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