key stringlengths 17 250 | mol_id stringlengths 7 13 | en_id stringclasses 5
values | n_conformers int64 1 20 | offset int64 0 52.4k | mol_blocks listlengths 1 20 |
|---|---|---|---|---|---|
CHEMBL4802151::en0_A31:R | CHEMBL4802151 | 0 | 20 | 52,350 | [
"\n RDKit 3D\n\n150157 0 0 0 0 0 0 0 0999 V2000\n 13.4528 -2.2935 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6578 -1.9630 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4988 -2.3132 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7167 -3.7138 1.2171 S ... |
CHEMBL3989843::en0_A1:S;A4:S;A5:R;A6:S;A7:S;A8:R;A9:R;A11:R;A13:R;A14:S;A15:S;A16:R;A17:S;A18:S;A19:S | CHEMBL3989843 | 0 | 1 | 52,370 | [
"\n RDKit 3D\n\n 42 49 0 0 0 0 0 0 0 0999 V2000\n -2.3246 2.4388 -1.9029 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0788 -1.7057 0.8830 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5583 -1.2400 2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2112 -0.8909 2.4017 C ... |
CHEMBL5314550::en0_A7:S;A12:R;A17:R;A19:S;A21:R;A26:R;A31:S;A32:R;A36:S;A41:S;A43:R;A49:R;A63:R;A66:S;A68:R;A71:S;A73:S;A75:R;A87:S;A88:S;A92:R;A94:R;A95:S;A98:R | CHEMBL5314550 | 0 | 20 | 52,371 | [
"\n RDKit 3D\n\n270263 0 0 0 0 0 0 0 0999 V2000\n 8.0973 -1.3203 2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6990 0.7852 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1682 -0.4183 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0444 -0.5575 -0.4030 N ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.