種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(CCl)N1N=C(CC1c1cccc2nccnc21)c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C19H15ClN4O/c20-12-18(25)24-17(11-16(23-24)13-5-2-1-3-6-13)14-7-4-8-15-19(14)22-10-9-21-15/h1-10,17H,11-12H2/t17-/m1/s1 |
InChIKey | InChI | 1.06 | DGVUQOIRXYABFV-QGZVFWFLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | ClCC(=O)N1N=C(C[C@@H]1c2cccc3nccnc23)c4ccccc4 |
SMILES | CACTVS | 3.385 | ClCC(=O)N1N=C(C[CH]1c2cccc3nccnc23)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2=NN([C@H](C2)c3cccc4c3nccn4)C(=O)CCl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2=NN(C(C2)c3cccc4c3nccn4)C(=O)CCl |