種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N(C)c1nnn[NH]1)c1cc2c(C)c[NH]c2nc1 |
InChI | InChI | 1.03 | InChI=1S/C11H11N7O/c1-6-4-12-9-8(6)3-7(5-13-9)10(19)18(2)11-14-16-17-15-11/h3-5H,1-2H3,(H,12,13)(H,14,15,16,17) |
InChIKey | InChI | 1.03 | CHQWAWHCQBTQEW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C(=O)c1cnc2[nH]cc(C)c2c1)c3[nH]nnn3 |
SMILES | CACTVS | 3.385 | CN(C(=O)c1cnc2[nH]cc(C)c2c1)c3[nH]nnn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c[nH]c2c1cc(cn2)C(=O)N(C)c3[nH]nnn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c[nH]c2c1cc(cn2)C(=O)N(C)c3[nH]nnn3 |