種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=P(O)(OCC3OC(c2ccc(\C=C\c1ccccc1N)cc2)CC3O)O |
InChI | InChI | 1.03 | InChI=1S/C19H22NO6P/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)18-11-17(21)19(26-18)12-25-27(22,23)24/h1-10,17-19,21H,11-12,20H2,(H2,22,23,24)/b8-5+/t17-,18+,19+/m0/s1 |
InChIKey | InChI | 1.03 | NAVOUHWZGHPJBG-YOKLGZCWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccccc1/C=C/c2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
SMILES | CACTVS | 3.385 | Nc1ccccc1C=Cc2ccc(cc2)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)/C=C/c2ccc(cc2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C=Cc2ccc(cc2)C3CC(C(O3)COP(=O)(O)O)O)N |