種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(ccc2c(c1)OCCO2)c3cc(ncn3)NCC(O)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C20H19N3O3/c24-17(14-4-2-1-3-5-14)12-21-20-11-16(22-13-23-20)15-6-7-18-19(10-15)26-9-8-25-18/h1-7,10-11,13,17,24H,8-9,12H2,(H,21,22,23)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | GLHLIDXOLIDWKE-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4 |
SMILES | CACTVS | 3.385 | O[CH](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)[C@H](CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C(CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O |