Datasets:
Unnamed: 0 int64 0 10.8M | smiles stringlengths 1 2.05k | id stringlengths 7 15 | selfies stringlengths 3 7.9k | input_ids listlengths 2 1.49k | attention_mask listlengths 2 1.49k |
|---|---|---|---|---|---|
4,574,204 | O=C1[C@H]2CCCN2C(=O)N1C[C@H](O)c1ccccc1C(F)(F)F | ZINC_58161058 | [O][=C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | [
0,
20,
35,
29,
139,
139,
139,
19,
70,
104,
139,
33,
139,
30,
19,
70,
100,
139,
29,
104,
139,
20,
139,
35,
139,
35,
139,
35,
70,
33,
139,
104,
139,
66,
104,
139,
66,
66,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
4,844,450 | Cc1noc(C)c1C[S@](=O)[C@H](C)c1cn(-c2ccccc2)nn1 | ZINC_95414460 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S@][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | [
0,
139,
139,
105,
20,
139,
104,
139,
139,
35,
70,
33,
139,
93,
33,
139,
30,
29,
104,
139,
139,
139,
35,
19,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
19,
105,
70,
20,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,553,520 | C[C@@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1ccc2c(O)ncnc2c1 | ZINC_1298397586 | [C][C@@H1][C][O][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][N][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][C][=N][C][Ring1][#Branch1][=C][Ring1][O] | [
0,
139,
15,
139,
20,
29,
140,
70,
70,
139,
35,
139,
35,
139,
104,
100,
139,
104,
139,
66,
104,
139,
66,
66,
35,
70,
178,
139,
19,
70,
60,
139,
33,
139,
30,
139,
35,
139,
35,
139,
104,
139,
20,
105,
139,
105,
139,
70,
12,... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
715,386 | COc1ccc(CCn2cc(CCC(=O)Nc3cc(-c4ccccc4)ccc3N)nn2)cc1 | CHEMBL5409940 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][N][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][N][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C] | [
0,
139,
20,
139,
35,
139,
35,
140,
90,
140,
139,
139,
19,
139,
35,
140,
70,
20,
139,
139,
139,
33,
139,
30,
19,
139,
35,
139,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
35,
139,
35,
70,
19,
19,
19,
105,
90,
70,
12,
1... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
874,469 | Fc1cccc(NCc2cccs2)n1 | ZINC_40711996 | [F][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N] | [
0,
66,
139,
35,
139,
35,
139,
104,
178,
19,
139,
139,
35,
139,
35,
60,
70,
104,
105,
70,
105,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,248,463 | O=C(Nc1ccccc1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O | ZINC_1534639874 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C@H1][C][O][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][O][C@H1][Ring2][Ring1][Ring1][O] | [
0,
20,
35,
104,
178,
19,
139,
35,
139,
35,
139,
35,
70,
33,
19,
15,
29,
139,
20,
29,
104,
90,
20,
70,
104,
29,
140,
70,
139,
19,
139,
35,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
139,
105,
70,
20,
29,
90,
70,
70,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
4,081,919 | O=C(NC1CC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1)c1cscn1 | ZINC_1565544852 | [O][=C][Branch2][Ring1][P][N][C][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][=N][C][Ring1][S][C][=C][S][C][=N][Ring1][Branch1] | [
0,
20,
35,
140,
70,
80,
19,
139,
139,
139,
140,
70,
12,
139,
139,
19,
104,
165,
139,
33,
139,
30,
15,
29,
139,
20,
139,
29,
70,
104,
70,
33,
139,
70,
105,
139,
70,
60,
139,
35,
60,
139,
105,
70,
104,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
5,627,318 | FC(F)C(F)(F)C(F)(F)C(F)(F)CSCc1ccccc1 | ZINC_196314106 | [F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [
0,
66,
139,
104,
139,
66,
139,
104,
139,
66,
104,
139,
66,
139,
104,
139,
66,
104,
139,
66,
139,
104,
139,
66,
104,
139,
66,
139,
60,
139,
139,
35,
139,
35,
139,
35,
70,
33,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
5,013,847 | O=C(Nc1nncs1)[C@H](c1ccccc1)n1cnc2ccccc21 | ZINC_72275243 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | [
0,
20,
35,
104,
100,
19,
139,
105,
19,
35,
60,
70,
104,
29,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
19,
139,
105,
139,
35,
139,
35,
139,
35,
70,
33,
70,
100,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
5,589,102 | O=C(CCc1ccc(Br)cc1)c1ccc(F)c(F)c1 | ZINC_2517206 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | [
0,
20,
35,
104,
35,
139,
139,
139,
35,
139,
35,
104,
139,
62,
139,
35,
70,
12,
139,
35,
139,
35,
104,
139,
66,
139,
104,
139,
66,
35,
70,
140,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,406,611 | Cc1ccc(NC(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)c(C)c1 | ZINC_67604583 | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][O] | [
0,
139,
139,
35,
139,
35,
140,
90,
139,
19,
139,
33,
139,
30,
19,
139,
139,
19,
140,
70,
139,
139,
35,
139,
104,
140,
19,
139,
35,
139,
105,
70,
104,
105,
139,
105,
70,
20,
139,
139,
70,
80,
139,
104,
139,
139,
35,
90,
7... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
9,928,778 | Cc1ccc(C)c(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)c1 | ZINC_41077476 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][Ring1][N][=N][Ring1][P][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring2][C] | [
0,
139,
139,
35,
139,
35,
104,
139,
139,
139,
140,
90,
35,
19,
139,
33,
139,
30,
19,
139,
139,
19,
140,
70,
105,
139,
139,
35,
139,
33,
139,
30,
19,
19,
35,
104,
178,
139,
35,
139,
35,
139,
35,
70,
33,
66,
60,
139,
70,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,183,734 | Cc1ncc(COC(=O)[C@H]2Oc3ccccc3[C@H]2C)s1 | ZINC_71910374 | [C][C][=N][C][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][C][S][Ring2][Ring1][Ring1] | [
0,
139,
139,
105,
139,
35,
140,
70,
104,
139,
20,
139,
33,
139,
30,
29,
20,
139,
35,
139,
35,
139,
35,
70,
33,
29,
70,
100,
139,
60,
90,
70,
70,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,701,957 | COc1ccc(OCCSc2nc(N)nc(-c3ccccc3SC)n2)cc1 | ZINC_7715264 | [C][O][C][=C][C][=C][Branch2][Ring1][N][O][C][C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] | [
0,
139,
20,
139,
35,
139,
35,
140,
70,
19,
20,
139,
139,
60,
139,
105,
139,
104,
139,
19,
105,
139,
104,
20,
139,
35,
139,
35,
139,
35,
70,
33,
60,
139,
105,
70,
165,
139,
35,
90,
70,
100,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
4,021,250 | CNC(=O)C1=NO[C@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1 | ZINC_585101288 | [C][N][C][=Branch1][C][=O][C][=N][O][C@][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=N][Ring1][#Branch2][C][Ring1][S][C][Ring2][Ring1][Ring2] | [
0,
139,
19,
139,
33,
139,
30,
139,
105,
20,
9,
140,
70,
105,
139,
139,
139,
19,
140,
70,
70,
139,
35,
139,
104,
100,
139,
104,
139,
66,
104,
139,
66,
66,
105,
139,
105,
70,
178,
139,
70,
60,
139,
90,
70,
90,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,146,459 | CC(Nc1nccc(NCCOc2ccc(F)cc2)n1)c1ccccc1 | CHEMBL182071 | [C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | [
0,
139,
139,
140,
70,
20,
19,
139,
105,
139,
35,
139,
104,
60,
19,
139,
139,
20,
139,
35,
139,
35,
104,
139,
66,
139,
35,
70,
12,
105,
70,
80,
139,
35,
139,
35,
139,
35,
70,
33,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
5,036,491 | O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCCC1 | ZINC_2087077598 | [O][=C][Branch2][Ring1][#C][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][N][=N][Ring2][Ring1][C][N][C][C][C][C][Ring1][Branch1] | [
0,
20,
35,
140,
70,
165,
139,
35,
19,
140,
70,
90,
139,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
139,
35,
139,
35,
139,
35,
70,
33,
19,
105,
90,
70,
139,
19,
139,
139,
139,
139,
70,
104,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,060,567 | Cc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl | ZINC_17081383 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][Cl] | [
0,
139,
139,
35,
139,
35,
140,
90,
70,
19,
139,
33,
139,
30,
19,
139,
139,
19,
140,
70,
70,
139,
35,
139,
35,
139,
104,
100,
139,
104,
139,
66,
104,
139,
66,
66,
35,
70,
178,
139,
139,
70,
60,
139,
35,
90,
70,
100,
11,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,274,482 | Cc1cc(=O)oc2c(C(=O)/C=C/c3ccco3)c(O)ccc12 | ZINC_4648792 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][=C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Branch1][Ring1][S] | [
0,
139,
139,
35,
139,
33,
139,
30,
20,
139,
35,
104,
35,
139,
33,
139,
30,
118,
35,
118,
35,
139,
35,
20,
70,
104,
139,
104,
139,
20,
35,
139,
35,
90,
70,
104,
70,
60,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,086,104 | CC(C)c1ccc([C@@H]2CC(=O)c3cnc(N4CCc5ccccc5C4)nc3C2)cc1 | ZINC_2400723 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C@@H1][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][Ring1][S][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | [
0,
139,
139,
104,
139,
139,
139,
35,
139,
35,
140,
90,
70,
15,
139,
139,
33,
139,
30,
139,
35,
19,
35,
104,
165,
19,
139,
139,
139,
35,
139,
35,
139,
35,
70,
33,
139,
70,
178,
19,
35,
70,
60,
139,
90,
70,
104,
139,
35,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
10,114,498 | Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3ON2c2ccccc2)cc1 | ZINC_101099608 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][C@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][C@H1][Ring1][=C][O][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | [
0,
139,
139,
35,
139,
35,
140,
90,
33,
15,
29,
139,
33,
139,
30,
19,
104,
178,
139,
35,
139,
35,
139,
35,
70,
33,
62,
139,
33,
139,
30,
29,
70,
35,
20,
19,
70,
80,
139,
35,
139,
35,
139,
35,
70,
33,
139,
35,
90,
70,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
5,887,418 | O[C@H](CN1CCN(c2nnnn2-c2ccccc2)CC1)c1cccc(F)c1 | ZINC_52580016 | [O][C@H1][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | [
0,
20,
29,
140,
70,
20,
139,
19,
139,
139,
19,
104,
60,
139,
105,
19,
105,
19,
70,
104,
139,
35,
139,
35,
139,
35,
70,
33,
139,
139,
70,
80,
139,
35,
139,
35,
139,
104,
139,
66,
35,
70,
12,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,018,969 | O=C(c1ccc(N2CCCC2)c(F)c1)N1CCCC1 | ZINC_89768273 | [O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][N][C][C][C][C][Ring1][Branch1] | [
0,
20,
35,
140,
70,
104,
139,
35,
139,
35,
104,
140,
19,
139,
139,
139,
139,
70,
104,
139,
104,
139,
66,
35,
70,
19,
19,
139,
139,
139,
139,
70,
104,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
1,459,238 | CN(C)CCN1C(=O)c2cccc3cc(C#Cc4cccc(C(F)(F)F)c4)cc(c23)C1=O | CHEMBL4070439 | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][#C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=Branch1][Branch2][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2][=O] | [
0,
139,
19,
104,
139,
139,
139,
139,
19,
139,
33,
139,
30,
139,
35,
139,
35,
139,
35,
139,
140,
70,
104,
139,
165,
139,
35,
139,
35,
139,
104,
100,
139,
104,
139,
66,
104,
139,
66,
66,
35,
70,
178,
35,
139,
33,
140,
35,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,688,988 | C=C(C)n1c(=O)n(Cc2nc3cc(C#N)ccc3n2CCC(C)C)c2ccccc21 | CHEMBL399233 | [C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] | [
0,
139,
35,
104,
139,
139,
19,
139,
33,
139,
30,
19,
140,
70,
178,
139,
139,
105,
139,
35,
139,
104,
70,
139,
23,
35,
139,
35,
70,
140,
19,
70,
20,
139,
139,
139,
104,
139,
139,
139,
139,
35,
139,
35,
139,
35,
70,
33,
90... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,260,947 | O=C(c1cc[nH]n1)N1CCC2(CC1)c1ccccc1[C@@H](N1CCSCC1)[C@@H]2O | ZINC_20450985 | [O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][C@@H1][Ring1][P][O] | [
0,
20,
35,
104,
140,
139,
139,
35,
130,
19,
163,
104,
19,
139,
139,
139,
104,
104,
139,
139,
70,
33,
139,
35,
139,
35,
139,
35,
70,
33,
15,
104,
100,
19,
139,
139,
60,
139,
139,
70,
33,
15,
70,
80,
20,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,130,278 | Cc1ccc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c(C)c1 | ZINC_72139178 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][O] | [
0,
139,
139,
35,
139,
35,
140,
90,
90,
60,
33,
139,
30,
33,
139,
30,
19,
139,
139,
19,
140,
70,
139,
139,
35,
139,
104,
140,
19,
139,
35,
19,
35,
70,
104,
105,
139,
105,
70,
20,
139,
139,
70,
80,
139,
104,
139,
139,
35,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
972,710 | CC(C)(C)c1cc2ccccc2cc1O | ZINC_39204122 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O] | [
0,
139,
139,
104,
139,
139,
104,
139,
139,
139,
35,
139,
35,
139,
35,
139,
35,
70,
33,
139,
35,
70,
178,
20,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
590,026 | NC[C@H](c1ccccn1)N1CCCCC1 | ZINC_19399286 | [N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | [
0,
19,
139,
29,
104,
100,
139,
35,
139,
35,
139,
105,
70,
33,
19,
139,
139,
139,
139,
139,
70,
33,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
6,140,317 | Cc1cnccc1N1CCCN(Cc2ccc(O[C@H](C)C(=O)O)cc2)CC1 | ZINC_107108505 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | [
0,
139,
139,
35,
19,
35,
139,
35,
70,
33,
19,
139,
139,
139,
19,
140,
70,
33,
139,
139,
35,
139,
35,
104,
20,
20,
29,
104,
139,
139,
139,
33,
139,
30,
20,
139,
35,
70,
19,
139,
139,
90,
70,
90,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
338,421 | COc1cc2ncc3c(N)nc(-c4cncc(O)c4)cc3c2cc1OC | CHEMBL571806 | [C][O][C][=C][C][=N][C][=C][C][Branch1][C][N][=N][C][Branch1][N][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C] | [
0,
139,
20,
139,
35,
139,
105,
139,
35,
139,
104,
139,
19,
105,
139,
104,
19,
139,
35,
19,
35,
139,
104,
139,
20,
35,
70,
12,
35,
139,
70,
35,
35,
90,
70,
139,
139,
35,
90,
70,
33,
20,
139,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
1,321,037 | O=C(Nc1cccc2ccccc12)C(=O)N1CCC[C@H]1CO | ZINC_120902626 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][O] | [
0,
20,
35,
104,
60,
19,
139,
35,
139,
35,
139,
35,
139,
35,
139,
35,
70,
178,
70,
33,
139,
33,
139,
30,
19,
139,
139,
139,
29,
70,
104,
139,
20,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,146,477 | NS(=O)(=O)CCCNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 | ZINC_48286289 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] | [
0,
19,
60,
33,
139,
30,
33,
139,
30,
139,
139,
139,
19,
139,
33,
139,
30,
139,
35,
139,
35,
104,
80,
60,
33,
139,
30,
33,
139,
30,
19,
139,
139,
35,
139,
35,
20,
70,
104,
139,
35,
70,
60,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,636,947 | Cc1ccc(C(=O)NCCNC(=O)c2ccccc2Br)cc1F | ZINC_12927998 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring2][Ring1][Branch1][F] | [
0,
139,
139,
35,
139,
35,
140,
70,
33,
139,
33,
139,
30,
19,
139,
139,
19,
139,
33,
139,
30,
139,
35,
139,
35,
139,
35,
70,
33,
62,
139,
35,
90,
70,
104,
66,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
933,446 | Cc1ccc2nc(SC(C)C)[nH]c2c1 | ZINC_5818405 | [C][C][=C][C][=C][N][=C][Branch1][#Branch1][S][C][Branch1][C][C][C][NH1][C][Ring1][=Branch2][=C][Ring1][=N] | [
0,
139,
139,
35,
139,
35,
19,
35,
104,
12,
60,
139,
104,
139,
139,
139,
130,
139,
70,
100,
35,
70,
105,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,031,141 | COc1ccc(C2=NN(C(=O)c3cc(I)ccc3O)C(c3ccc(Br)cc3)C2)cc1 | CHEMBL2159147 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | [
0,
139,
20,
139,
35,
139,
35,
140,
90,
140,
139,
105,
19,
104,
80,
139,
33,
139,
30,
139,
35,
139,
104,
139,
63,
35,
139,
35,
70,
12,
20,
139,
104,
19,
139,
35,
139,
35,
104,
139,
62,
139,
35,
70,
12,
139,
90,
70,
33,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
170,147 | N#Cc1ccc(Nc2nc(Oc3ccc(-c4ccc(C#N)cc4Cl)cc3)c3sccc3n2)cc1 | CHEMBL4468993 | [N][#C][C][=C][C][=C][Branch2][Ring2][O][N][C][=N][C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][#C][=C][S][C][=C][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][S] | [
0,
19,
165,
139,
35,
139,
35,
140,
90,
20,
19,
139,
105,
139,
140,
70,
100,
20,
139,
35,
139,
35,
104,
35,
139,
35,
139,
35,
104,
70,
139,
23,
139,
35,
70,
140,
11,
139,
35,
70,
165,
35,
60,
139,
35,
139,
70,
104,
105,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
3,668,111 | COc1ccc(C(=O)/C=C/c2sccc2C)cc1NC(C)=O | ZINC_102200907 | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][S][N][C][Branch1][C][C][=O] | [
0,
139,
20,
139,
35,
139,
35,
104,
165,
139,
33,
139,
30,
118,
35,
118,
60,
139,
35,
139,
163,
104,
139,
139,
35,
70,
60,
19,
139,
104,
139,
139,
30,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
1,401,937 | Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(C#N)cc4)ccc3ncc21 | CHEMBL3799353 | [C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][Ring1][=C][=N][C][=C][Ring2][Ring1][C][Ring2][Ring1][S] | [
0,
139,
19,
139,
33,
139,
30,
19,
140,
70,
70,
139,
35,
139,
35,
139,
104,
100,
139,
104,
139,
66,
104,
139,
66,
66,
35,
70,
178,
139,
35,
139,
35,
104,
105,
139,
35,
139,
35,
104,
70,
139,
23,
139,
35,
70,
140,
139,
35,... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
5,207,955 | CCc1nc(CCNC(=O)Nc2cc(OC)ccc2OC)cs1 | ZINC_58290226 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][S][Ring2][Ring1][Branch1] | [
0,
139,
139,
139,
105,
139,
140,
70,
12,
139,
139,
19,
139,
33,
139,
30,
19,
139,
35,
139,
104,
70,
20,
139,
35,
139,
35,
70,
140,
20,
139,
35,
60,
90,
70,
104,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
631,129 | c1ccc2c(c1)CCN2C[C@@H]1CCNC1 | ZINC_42783434 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][C@@H1][C][C][N][C][Ring1][Branch1] | [
0,
139,
35,
139,
35,
139,
33,
90,
35,
70,
33,
139,
139,
19,
70,
33,
139,
15,
139,
139,
19,
139,
70,
104,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,103,177 | C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1nnnn1C | CHEMBL5857401 | [C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=N][N][C][=C][C][=N][C][=Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][C][=N][N][=N][N][Ring1][Branch1][C] | [
0,
139,
29,
140,
70,
33,
19,
139,
33,
139,
30,
139,
139,
104,
139,
19,
105,
19,
139,
35,
139,
105,
139,
163,
178,
70,
33,
139,
35,
139,
35,
139,
35,
139,
104,
139,
11,
35,
70,
12,
139,
33,
139,
30,
19,
70,
19,
139,
139,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
3,326,427 | CC(C)(C)OC(=O)NC[C@H]1CCCN(c2cccc(CO)c2)C1 | ZINC_228911403 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][Ring1][=C] | [
0,
139,
139,
104,
139,
139,
104,
139,
139,
20,
139,
33,
139,
30,
19,
139,
29,
139,
139,
139,
19,
104,
105,
139,
35,
139,
35,
139,
104,
70,
139,
20,
35,
70,
140,
139,
70,
35,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,128,760 | Cc1cc(CN2CC[C@H](N3CCN(CCc4ccccc4)CC3)[C@@H](O)C2)n[nH]1 | ZINC_1073320072 | [C][C][=C][C][Branch2][Ring2][Branch1][C][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C@@H1][Branch1][C][O][C][Ring2][Ring1][Branch1][=N][NH1][Ring2][Ring1][O] | [
0,
139,
139,
35,
139,
140,
90,
104,
139,
19,
139,
139,
29,
140,
70,
104,
19,
139,
139,
19,
104,
20,
139,
139,
139,
35,
139,
35,
139,
35,
70,
33,
139,
139,
70,
35,
15,
104,
139,
20,
139,
90,
70,
104,
105,
130,
90,
70,
20,... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,617,147 | COc1ccc(-c2noc3nc(C)cc(C(=O)NCCCn4nc(C)cc4C)c23)cc1 | ZINC_36618964 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][O][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] | [
0,
139,
20,
139,
35,
139,
35,
140,
90,
100,
139,
105,
20,
139,
105,
139,
104,
139,
139,
35,
139,
140,
70,
90,
139,
33,
139,
30,
19,
139,
139,
139,
19,
19,
35,
104,
139,
139,
139,
35,
70,
33,
139,
35,
90,
70,
12,
90,
70,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
796,772 | CCNC(=S)N/N=C/c1ccccc1Cl | ZINC_2521759 | [C][C][N][C][=Branch1][C][=S][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | [
0,
139,
139,
19,
139,
33,
139,
73,
19,
67,
35,
118,
35,
139,
35,
139,
35,
70,
33,
11,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
3,721,634 | Cc1c(-c2ccccc2C(F)(F)F)[nH]c(Cl)c1C(=O)O | ZINC_2382414939 | [C][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][NH1][C][Branch1][C][Cl][=C][Ring1][S][C][=Branch1][C][=O][O] | [
0,
139,
139,
35,
104,
80,
139,
35,
139,
35,
139,
35,
70,
33,
139,
104,
139,
66,
104,
139,
66,
66,
130,
139,
104,
139,
11,
35,
70,
60,
139,
33,
139,
30,
20,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,381,533 | CC(=O)c1ccccc1Nc1ccnc2ccccc12 | ZINC_41055586 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | [
0,
139,
139,
33,
139,
30,
139,
35,
139,
35,
139,
35,
70,
33,
19,
139,
35,
139,
105,
139,
35,
139,
35,
139,
35,
70,
178,
70,
33,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,057,468 | C[C@H]1CN(c2ccccc2)CCN1c1ncncc1Cl | ZINC_1549911523 | [C][C@H1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Cl] | [
0,
139,
29,
139,
19,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
139,
139,
19,
70,
19,
139,
105,
139,
105,
139,
35,
70,
33,
11,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
84,583 | NC1CC(CF)C1 | ZINC_211589182 | [N][C][C][C][Branch1][Ring1][C][F][C][Ring1][=Branch1] | [
0,
19,
139,
139,
139,
104,
70,
139,
66,
139,
70,
33,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
357,367 | Fc1ccc(Br)s1 | ZINC_34364475 | [F][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] | [
0,
66,
139,
35,
139,
35,
104,
139,
62,
60,
70,
33,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
1,187,101 | O=[N+]([O-])C1([N+](=O)[O-])[C@@H]2C[C@H]3C(=NO)[C@H]4C[C@@H]1[C@@H]1[C@H]4[C@H]3[C@H]12 | ZINC_257355952 | [O][=N+1][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C@@H1][C][C@H1][C][=Branch1][Ring1][=N][O][C@H1][C][C@@H1][Ring1][=N][C@@H1][C@H1][Ring1][Branch1][C@H1][Ring1][#Branch2][C@H1][Ring1][Ring2][Ring1][=N] | [
0,
20,
144,
104,
139,
58,
139,
104,
33,
150,
33,
139,
30,
58,
15,
139,
29,
139,
33,
70,
105,
20,
29,
139,
15,
70,
105,
15,
29,
70,
104,
29,
70,
178,
29,
70,
90,
70,
105,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,071,170 | Cc1cc2nnc(SCCOc3ccc(C(C)(C)C)cc3)n2c2ccccc12 | ZINC_1927127 | [C][C][=C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1] | [
0,
139,
139,
35,
139,
105,
19,
35,
140,
70,
12,
60,
139,
139,
20,
139,
35,
139,
35,
104,
100,
139,
104,
139,
139,
104,
139,
139,
139,
139,
35,
70,
178,
19,
90,
70,
70,
139,
35,
139,
35,
139,
35,
90,
70,
20,
70,
33,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,338,522 | COc1cc(C(=O)Nc2cc(C)cc(C)c2)cc(OC)c1C | ZINC_3565947 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][C] | [
0,
139,
20,
139,
35,
139,
140,
70,
90,
139,
33,
139,
30,
19,
139,
35,
139,
104,
139,
139,
35,
139,
104,
139,
139,
35,
70,
140,
35,
139,
104,
70,
20,
139,
35,
90,
70,
70,
139,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
3,816,986 | Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCC2(CC1)OCCC[C@H]2O | ZINC_92065541 | [C][C][=N][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][C@H1][Ring1][Branch2][O] | [
0,
139,
139,
105,
139,
33,
139,
30,
130,
139,
104,
139,
139,
35,
70,
140,
139,
139,
139,
33,
139,
30,
19,
139,
139,
139,
104,
104,
139,
139,
70,
33,
20,
139,
139,
139,
29,
70,
140,
20,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,766,635 | Cc1cc(=O)oc2cc(NC(=S)N[C@H](C)c3ccc4c(c3)OCO4)ccc12 | ZINC_2856813 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][Branch1] | [
0,
139,
139,
35,
139,
33,
139,
30,
20,
139,
35,
139,
140,
70,
178,
19,
139,
33,
139,
73,
19,
29,
104,
139,
139,
139,
35,
139,
35,
139,
33,
90,
35,
70,
33,
20,
139,
20,
70,
33,
35,
139,
35,
90,
70,
178,
90,
70,
104,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,977,314 | Cc1cn2nc(N(C)Cc3nnc4n3CCCCC4)sc2n1 | ZINC_52165510 | [C][C][=C][N][N][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][S][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1] | [
0,
139,
139,
35,
19,
19,
35,
140,
70,
90,
19,
104,
139,
139,
139,
139,
105,
19,
35,
19,
70,
104,
139,
139,
139,
139,
139,
70,
12,
60,
139,
90,
70,
139,
105,
90,
70,
104,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
9,852,227 | COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c(OC)c1 | ZINC_16700442 | [C][O][C][=C][C][=C][Branch2][Ring2][N][/C][=C][/S][C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][Branch1][C][C][N][=Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S] | [
0,
139,
20,
139,
35,
139,
35,
140,
90,
19,
118,
35,
112,
139,
19,
104,
104,
139,
70,
104,
30,
29,
104,
140,
139,
35,
139,
35,
60,
70,
104,
139,
104,
19,
139,
33,
139,
30,
20,
139,
139,
104,
139,
139,
139,
35,
104,
139,
1... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
4,059,904 | NC(=O)CN1CCC(NC(=O)Cc2ccc3c(c2)CCCC3)CC1 | ZINC_40493953 | [N][C][=Branch1][C][=O][C][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | [
0,
19,
139,
33,
139,
30,
139,
19,
139,
139,
139,
140,
70,
12,
19,
139,
33,
139,
30,
139,
139,
35,
139,
35,
139,
33,
90,
35,
70,
33,
139,
139,
139,
139,
70,
12,
139,
139,
90,
70,
90,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,407,533 | COc1cccc(C(O)(CCN(C)C)C(c2ccco2)c2cc3cc(Br)ccc3nc2OC)c1OC | CHEMBL4215865 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch1][C][O][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][O][C][=C][Ring2][Ring1][S][O][C] | [
0,
139,
20,
139,
35,
139,
35,
139,
140,
90,
20,
139,
104,
139,
20,
104,
140,
139,
139,
19,
104,
139,
139,
139,
139,
104,
140,
139,
35,
139,
35,
20,
70,
104,
139,
35,
139,
35,
139,
104,
139,
62,
35,
139,
35,
70,
12,
19,
3... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,683,885 | Cc1cc(C)n(-c2ccc(CNC(=O)N3CCC(n4cccc4)CC3)cn2)n1 | ZINC_58209773 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O][C][=N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][O] | [
0,
139,
139,
139,
35,
104,
139,
139,
19,
140,
90,
90,
139,
35,
139,
35,
140,
70,
140,
139,
19,
139,
33,
139,
30,
19,
139,
139,
139,
104,
140,
19,
139,
35,
139,
35,
70,
104,
139,
139,
70,
20,
139,
105,
90,
70,
104,
19,
52... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
139,832 | COC(=O)C1(CC=O)CCOCC1 | ZINC_146133548 | [C][O][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][=O][C][C][O][C][C][Ring1][=Branch2] | [
0,
139,
20,
139,
33,
139,
30,
139,
104,
90,
139,
139,
30,
139,
139,
20,
139,
139,
70,
100,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,243,256 | CCN(C)C(=O)[C@@H]1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)c3ccccc3N12 | ZINC_306142890 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | [
0,
139,
139,
19,
104,
139,
139,
139,
33,
139,
30,
15,
139,
139,
15,
139,
19,
104,
178,
139,
139,
35,
139,
35,
19,
35,
70,
33,
60,
33,
139,
30,
33,
139,
30,
139,
35,
139,
35,
139,
35,
70,
33,
19,
90,
70,
12,
90,
70,
90,... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,837,009 | CC1(C)[C@H]([N+](=O)[O-])[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H]1[N+](=O)[O-] | ZINC_36077482 | [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][Branch2][N+1][=Branch1][C][=O][O-1] | [
0,
139,
139,
104,
139,
139,
29,
104,
33,
150,
33,
139,
30,
58,
15,
104,
19,
139,
35,
139,
35,
104,
139,
11,
139,
35,
70,
12,
19,
29,
104,
19,
139,
35,
139,
35,
104,
139,
11,
139,
35,
70,
12,
15,
90,
70,
140,
150,
33,
1... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,753,934 | CC#CCSc1ncc(C(=O)OC)c(=O)n1-c1ccc(C(F)(F)F)cc1 | ZINC_2087110011 | [C][C][#C][C][S][C][=N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | [
0,
139,
139,
165,
139,
60,
139,
105,
139,
35,
104,
12,
139,
33,
139,
30,
20,
139,
139,
33,
139,
30,
19,
70,
20,
139,
35,
139,
35,
104,
100,
139,
104,
139,
66,
104,
139,
66,
66,
139,
35,
70,
178,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
10,733,258 | O=C1/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC(=S)N1Cc1ccc2c(c1)OCO2 | ZINC_100840116 | [O][=C][/C][=Branch2][Ring1][S][=C][/C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][S][C][=Branch1][C][=S][N][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [
0,
20,
35,
118,
100,
70,
60,
35,
118,
33,
139,
30,
19,
104,
105,
139,
139,
35,
139,
35,
104,
139,
11,
139,
35,
70,
12,
139,
35,
139,
35,
139,
35,
70,
33,
90,
70,
139,
60,
139,
33,
139,
73,
19,
90,
70,
140,
139,
139,
35... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... |
369,096 | C=C1C(=O)[C@@H](C(C)C)CC[C@H]1C | ZINC_4266492 | [C][=C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch2][C] | [
0,
139,
35,
139,
33,
139,
30,
15,
104,
33,
139,
104,
139,
139,
139,
139,
139,
29,
70,
178,
139,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,844,401 | C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(c2ccccn2)CC1 | ZINC_23424567 | [C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | [
0,
139,
29,
140,
70,
139,
139,
33,
139,
30,
19,
139,
35,
139,
35,
139,
104,
139,
11,
35,
70,
12,
11,
19,
139,
139,
19,
104,
100,
139,
35,
139,
35,
139,
105,
70,
33,
139,
139,
70,
19,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
994,529 | Cc1cc([C@@]2(N)CCCN(c3cnc(-c4ccc(F)c(F)c4)cc3Cn3cnc4c(N)ncnc43)C2)ccn1 | CHEMBL6051579 | [C][C][=C][C][Branch2][Branch1][=Branch2][C@@][Branch1][C][N][C][C][C][N][Branch2][Ring2][#Branch2][C][=C][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][=C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring2][Ring1][S][=C][C... | [
0,
139,
139,
35,
139,
140,
104,
100,
173,
104,
139,
19,
139,
139,
139,
19,
140,
90,
178,
139,
35,
19,
35,
104,
165,
139,
35,
139,
35,
104,
139,
66,
139,
104,
139,
66,
35,
70,
140,
139,
35,
70,
35,
139,
19,
139,
105,
139,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... |
8,728,332 | CC(C)Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccccc1F | ZINC_6790474 | [C][C][Branch1][C][C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | [
0,
139,
139,
104,
139,
139,
139,
19,
139,
104,
60,
60,
139,
139,
33,
139,
30,
19,
139,
139,
35,
139,
35,
60,
70,
104,
105,
19,
35,
70,
60,
139,
35,
139,
35,
139,
35,
70,
33,
66,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,775,571 | COc1ccccc1O[C@H](C)C(=O)Nc1nnc(SCc2ccccc2C)s1 | ZINC_3105426 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][=C] | [
0,
139,
20,
139,
35,
139,
35,
139,
35,
70,
33,
20,
29,
104,
139,
139,
139,
33,
139,
30,
19,
139,
105,
19,
35,
104,
19,
60,
139,
139,
35,
139,
35,
139,
35,
70,
33,
139,
60,
70,
35,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
1,770,281 | COc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1OC | CHEMBL3260440 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][=Ring1][Branch2][C][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O][C] | [
0,
139,
20,
139,
35,
139,
35,
140,
70,
105,
139,
35,
139,
35,
140,
70,
139,
20,
139,
139,
139,
35,
104,
33,
139,
33,
139,
30,
20,
20,
139,
163,
140,
139,
139,
35,
70,
80,
139,
35,
90,
70,
12,
20,
139,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
58,738 | CCN[C@H](C)CS(C)(=O)=O | ZINC_52789036 | [C][C][N][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | [
0,
139,
139,
19,
29,
104,
139,
139,
139,
60,
104,
139,
139,
33,
139,
30,
30,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
995,242 | CCCC=C(c1ccccc1)c1ccccc1 | ZINC_71785527 | [C][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [
0,
139,
139,
139,
139,
35,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
139,
35,
139,
35,
139,
35,
70,
33,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
908,991 | N[C@@H](Cc1ccccc1)c1c(F)cccc1F | ZINC_38127199 | [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | [
0,
19,
15,
104,
178,
139,
139,
35,
139,
35,
139,
35,
70,
33,
139,
35,
104,
139,
66,
139,
35,
139,
35,
70,
12,
66,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
4,953,811 | O=C1Nc2ccccc2S(=O)(=O)N1CC#Cc1ccc(Cl)cc1 | ZINC_84583005 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][C][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [
0,
20,
35,
19,
139,
35,
139,
35,
139,
35,
70,
33,
60,
33,
139,
30,
33,
139,
30,
19,
70,
19,
139,
139,
165,
139,
35,
139,
35,
104,
139,
11,
139,
35,
70,
12,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
6,040,160 | CCN1C[C@H](C(=O)N2CCCC[C@H](NC(=O)c3ccccc3)C2)CCC1=O | ZINC_2325864183 | [C][C][N][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][C][C][Ring2][Ring1][Branch2][=O] | [
0,
139,
139,
19,
139,
29,
140,
70,
105,
139,
33,
139,
30,
19,
139,
139,
139,
139,
29,
104,
35,
19,
139,
33,
139,
30,
139,
35,
139,
35,
139,
35,
70,
33,
139,
70,
60,
139,
139,
139,
90,
70,
140,
30,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
10,163,547 | Cc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(F)cc1 | ZINC_12363118 | [C][C][=C][C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][#C][=O][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [
0,
139,
139,
35,
139,
140,
70,
35,
118,
35,
118,
33,
139,
30,
19,
139,
33,
139,
73,
19,
104,
19,
139,
35,
139,
35,
139,
104,
139,
62,
35,
70,
12,
139,
70,
165,
30,
35,
104,
139,
139,
19,
90,
70,
12,
139,
35,
139,
35,
1... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
849,785 | Cc1cccc2c1NCC[C@@H]2C(=O)n1nc2c(c1N)CCN(S(=O)(=O)C1COC1)C2 | CHEMBL5825974 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][C][=Branch1][Branch1][=C][Ring1][Branch1][N][C][C][N][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Ring1][Ring2][C][Ring1][#C] | [
0,
139,
139,
35,
139,
35,
139,
35,
70,
33,
19,
139,
139,
15,
70,
33,
139,
33,
139,
30,
19,
19,
35,
139,
33,
104,
35,
70,
104,
19,
139,
139,
19,
104,
35,
60,
33,
139,
30,
33,
139,
30,
139,
139,
20,
139,
70,
90,
139,
70,... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,422,355 | Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1 | ZINC_228758 | [O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | [
0,
20,
139,
35,
139,
35,
140,
70,
33,
139,
19,
139,
35,
139,
35,
139,
35,
139,
35,
139,
33,
33,
35,
70,
178,
70,
33,
19,
70,
105,
139,
35,
90,
70,
70,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
1,508,899 | Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[Br-] | CHEMBL4237349 | [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2].[Br-1] | [
0,
139,
139,
35,
139,
104,
139,
20,
35,
139,
35,
70,
12,
139,
33,
139,
30,
20,
139,
139,
139,
139,
139,
139,
139,
139,
139,
139,
139,
139,
139,
139,
150,
35,
139,
35,
139,
35,
139,
35,
139,
35,
70,
33,
70,
178,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,666,342 | COC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CC(C)(C)OC3 | ZINC_752725 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][S][C][=C][Branch2][Ring1][Ring1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring2][Ring1][C] | [
0,
139,
20,
139,
33,
139,
30,
139,
60,
139,
105,
139,
60,
139,
35,
140,
70,
70,
139,
163,
104,
139,
33,
139,
30,
19,
70,
178,
139,
139,
139,
139,
139,
139,
70,
33,
139,
139,
104,
139,
139,
104,
139,
139,
20,
139,
90,
70,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,820,642 | Cc1cccc([C@@H]2C(=O)NCCN2C(=O)Cc2ccc(C)nc2)c1 | ZINC_620357229 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | [
0,
139,
139,
35,
139,
35,
139,
140,
70,
19,
15,
139,
33,
139,
30,
19,
139,
139,
19,
70,
12,
139,
33,
139,
30,
139,
139,
35,
139,
35,
104,
139,
139,
19,
35,
70,
12,
35,
90,
70,
12,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
3,123,440 | CCNC(=O)c1cccc(NC(=O)CNc2cccc(C#N)c2)c1 | ZINC_11253405 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | [
0,
139,
139,
19,
139,
33,
139,
30,
139,
35,
139,
35,
139,
140,
70,
90,
19,
139,
33,
139,
30,
139,
19,
139,
35,
139,
35,
139,
104,
70,
139,
23,
35,
70,
140,
35,
90,
70,
70,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,560,160 | Cc1nc(C)c([C@H](C)NC(=O)[C@@H]2CSCN2C(=O)c2c[nH]c3ccccc23)s1 | ZINC_57239496 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][O] | [
0,
139,
139,
105,
139,
104,
139,
139,
35,
140,
90,
139,
29,
104,
139,
139,
19,
139,
33,
139,
30,
15,
139,
60,
139,
19,
70,
104,
139,
33,
139,
30,
139,
35,
130,
139,
35,
139,
35,
139,
35,
70,
100,
70,
33,
60,
90,
70,
20,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
900,062 | CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21 | CHEMBL1521806 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch2] | [
0,
139,
19,
139,
33,
139,
30,
139,
104,
139,
139,
104,
139,
139,
139,
35,
139,
140,
70,
104,
60,
33,
139,
30,
33,
139,
30,
19,
139,
139,
35,
139,
35,
104,
139,
11,
139,
35,
70,
12,
35,
139,
35,
90,
70,
139,
90,
70,
140,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
9,627,419 | Cc1nc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cs1 | ZINC_21226211 | [C][C][=N][C][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][=C][S][Ring2][Ring1][=N] | [
0,
139,
139,
105,
139,
140,
90,
100,
139,
139,
33,
139,
30,
20,
139,
139,
33,
139,
30,
19,
139,
35,
139,
35,
104,
139,
11,
139,
104,
60,
60,
33,
139,
30,
33,
139,
30,
19,
139,
139,
20,
139,
139,
70,
33,
35,
70,
60,
35,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
10,245,835 | CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(C)cc3Cl)c3nc(C)ccc3c2=O)cc1 | ZINC_20579707 | [C][C][C][=C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][S] | [
0,
139,
139,
139,
35,
139,
35,
140,
90,
105,
139,
33,
139,
30,
139,
35,
19,
140,
70,
70,
139,
139,
33,
139,
30,
19,
139,
35,
139,
35,
104,
139,
139,
139,
35,
70,
12,
11,
139,
105,
139,
104,
139,
139,
35,
139,
35,
70,
12,... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,220,008 | COc1ccc(C)cc1-n1ccc(C(=O)NS(=O)(=O)c2nnc(C)s2)n1 | ZINC_1875263419 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=N][Ring1][P] | [
0,
139,
20,
139,
35,
139,
35,
104,
139,
139,
139,
35,
70,
12,
19,
139,
35,
139,
140,
70,
12,
139,
33,
139,
30,
19,
60,
33,
139,
30,
33,
139,
30,
139,
105,
19,
35,
104,
139,
139,
60,
70,
33,
105,
70,
80,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
3,835,407 | COC(=O)c1c(C)[nH]c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1C | ZINC_22547160 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring1][P][C] | [
0,
139,
20,
139,
33,
139,
30,
139,
35,
104,
139,
139,
130,
139,
140,
70,
33,
139,
33,
139,
30,
19,
173,
104,
139,
139,
139,
139,
60,
33,
139,
30,
33,
139,
30,
139,
70,
140,
35,
70,
80,
139,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
2,125,177 | CC[C@H](C)c1ccc([C@H](C)NC(=O)CCC(=O)O)cc1 | ZINC_2769962 | [C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][P][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][S] | [
0,
139,
139,
29,
104,
139,
139,
139,
35,
139,
35,
104,
80,
29,
104,
139,
139,
19,
139,
33,
139,
30,
139,
139,
139,
33,
139,
30,
20,
139,
35,
70,
60,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
9,607,884 | Cc1ccc2c(c1)C(=O)NCCN(CC(=O)Nc1cn(C)nc1C)CCCC(=O)NCCO2 | ZINC_1857711394 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][Ring2][Ring1][=N] | [
0,
139,
139,
35,
139,
35,
139,
33,
90,
35,
70,
33,
139,
33,
139,
30,
19,
139,
139,
19,
140,
70,
139,
139,
139,
33,
139,
30,
19,
139,
35,
19,
104,
139,
139,
19,
35,
70,
33,
139,
139,
139,
139,
139,
33,
139,
30,
19,
139,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
458,145 | C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 | CHEMBL4914345 | [C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][P] | [
0,
139,
15,
104,
20,
139,
139,
139,
35,
139,
35,
139,
35,
70,
33,
19,
139,
33,
139,
30,
139,
139,
139,
19,
140,
70,
90,
60,
33,
139,
30,
33,
139,
30,
139,
35,
139,
35,
104,
70,
139,
23,
139,
35,
70,
140,
139,
139,
70,
... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
6,427,963 | COc1cccc([C@@H]2CCN(Cc3ccc(NC(C)=O)cc3)C[C@H]2O)c1 | ZINC_65405330 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@@H1][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][C@H1][Ring1][P][O][=C][Ring2][Ring1][Branch2] | [
0,
139,
20,
139,
35,
139,
35,
139,
140,
70,
35,
15,
139,
139,
19,
140,
70,
139,
139,
139,
35,
139,
35,
104,
12,
19,
139,
104,
139,
139,
30,
139,
35,
70,
178,
139,
29,
70,
80,
20,
35,
90,
70,
140,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
10,231,564 | O=C1C[C@H](c2ccccc2)Cc2nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)ncc21 | ZINC_17198380 | [O][=C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][P][=N][C][=C][Ring2][Ring1][Branch2][Ring2][Ring2][C] | [
0,
20,
35,
139,
29,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
139,
139,
105,
139,
140,
70,
105,
19,
139,
105,
139,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
35,
139,
35,
104,
139,
11,
139,
35,
139,
70,
12,
105,
70,... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
3,908,093 | CN(C)c1cc2c(nn1)CCN(C(=O)Cn1nnc3ccccc31)C2 | ZINC_71860204 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | [
0,
139,
19,
104,
139,
139,
139,
35,
139,
35,
104,
104,
19,
105,
70,
33,
139,
139,
19,
140,
70,
70,
139,
33,
139,
30,
139,
19,
19,
105,
139,
35,
139,
35,
139,
35,
70,
33,
70,
100,
139,
90,
70,
90,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
1,853,972 | C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1c1noc2c(-c3ccc(O)cc3)c[nH]c(=O)c12 | CHEMBL2367771 | [C][/C][=C][/C@@H1][C@H1][C][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][Branch1][C][C][=C][C@H1][Ring1][N][C][=N][O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][NH1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][=C] | [
0,
139,
118,
35,
13,
29,
139,
15,
104,
139,
139,
139,
139,
15,
70,
12,
139,
104,
139,
139,
35,
29,
70,
19,
139,
105,
20,
139,
139,
104,
19,
139,
35,
139,
35,
104,
139,
20,
139,
35,
70,
12,
35,
130,
139,
33,
139,
30,
139,... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
8,520,129 | O=C(CCS[C@H]1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1 | ZINC_101160291 | [O][=C][Branch2][Ring1][=Branch2][C][C][S][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | [
0,
20,
35,
140,
70,
100,
139,
139,
60,
29,
139,
139,
33,
139,
30,
19,
104,
100,
139,
35,
139,
35,
139,
35,
70,
33,
139,
70,
19,
30,
19,
139,
35,
139,
35,
104,
139,
66,
139,
104,
139,
11,
35,
70,
140,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
7,340,550 | O=C(c1ccc(Cn2ccnc2)cc1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1 | ZINC_96104302 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][N][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C] | [
0,
20,
35,
140,
70,
70,
139,
35,
139,
35,
104,
100,
139,
19,
139,
35,
19,
35,
70,
104,
139,
35,
70,
19,
19,
139,
139,
140,
70,
70,
60,
33,
139,
30,
33,
139,
30,
139,
35,
139,
35,
104,
139,
66,
139,
35,
70,
12,
139,
70,... | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
3,563,330 | COc1cccc(-c2cc(C(=O)N3[C@@H](C)CCC[C@H]3C)no2)c1 | ZINC_13147238 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=N][O][Ring1][#C][=C][Ring2][Ring1][Branch1] | [
0,
139,
20,
139,
35,
139,
35,
139,
140,
70,
178,
139,
35,
139,
104,
80,
139,
33,
139,
30,
19,
15,
104,
139,
139,
139,
139,
139,
29,
70,
12,
139,
105,
20,
70,
165,
35,
90,
70,
104,
2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
End of preview. Expand in Data Studio
Dataset Card for ZINC20_Chembl36
This dataset contains about 13.6M molecules from ZINC20 and from Chembl26. The molecules are provided as SMILES and SELFIES, as well as tokens using MolGen tokenizer.
ZINC20
The 2D tranches from ZINC20 were used and the In Stock molecules were selected and downloaded. The tranches were concatenated and converted to a dataset. Afterwards, the selfies library was used to convert SMILES to SELFIES.
Chembl36
Chembl36 molecules were downloaded and converted to selfies using the selfies library. The SDF file was used to generate molecules in smiles with rdkit.
Dataset Details
- Curated by: Alessandro S. Nascimento
- License: MIT
Dataset Sources
Dataset Split Strategy
The train/test/validation splits were generated randomly using a 80/10/10% ratio.
- Downloads last month
- 20