種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(C(c1ccccc1)Nc2ccccc2)(=O)Nc3nnnn3 |
InChI | InChI | 1.03 | InChI=1S/C15H14N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16H,(H2,17,18,19,20,21,22)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | PLRZYAQVTMJESZ-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(Nc1[nH]nnn1)[C@H](Nc2ccccc2)c3ccccc3 |
SMILES | CACTVS | 3.385 | O=C(Nc1[nH]nnn1)[CH](Nc2ccccc2)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)[C@H](C(=O)Nc2[nH]nnn2)Nc3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C(C(=O)Nc2[nH]nnn2)Nc3ccccc3 |