種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)9-8-17-6-4-16(5-7-17)3-2-12-24/h4-7,10-11,13,15,24-25H,2-3,12,14H2,1H3/t15-/m0/s1 |
InChIKey | InChI | 1.03 | ADTNNAQOIVHYIK-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3 |
SMILES | CACTVS | 3.385 | C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O |