種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1)c3ccccc3 |
SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3 |
SMILES | CACTVS | 3.341 | NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3 |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24) |
InChIKey | InChI | 1.03 | WVLDNAVUCUAGDP-UHFFFAOYSA-N |