種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN1CC(N=C1CCC=1NC(=O)C=2CNN(C)C=2N=1)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C18H22N6O/c1-23-11-14(12-6-4-3-5-7-12)20-16(23)9-8-15-21-17-13(18(25)22-15)10-19-24(17)2/h3-7,14,19H,8-11H2,1-2H3,(H,21,22,25)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | YWNHEXXUQYGDSR-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@H](N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4 |
SMILES | CACTVS | 3.385 | CN1C[CH](N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CC(N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1CC(N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4 |