種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N4(C(N)=NC(C13CC2CC(C1)CC(C2)C3)(C4=O)c5ccc(cc5)OC)C |
InChI | InChI | 1.03 | InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13-,14+,15-,20-,21-/m1/s1 |
InChIKey | InChI | 1.03 | BGCGXOOJJMGOQV-JQGYYDNOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@]2(N=C(N)N(C)C2=O)C34CC5CC(CC(C5)C3)C4 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)[C]2(N=C(N)N(C)C2=O)C34CC5CC(CC(C5)C3)C4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C(=O)[C@](N=C1N)(c2ccc(cc2)OC)C34CC5CC(C3)CC(C5)C4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=O)C(N=C1N)(c2ccc(cc2)OC)C34CC5CC(C3)CC(C5)C4 |