種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1c(cc2c(c1)nc(c2)c4cccc(c3ccccc3)c4O)\C(=[NH2+])N |
SMILES_CANONICAL | CACTVS | 3.341 | NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4 |
SMILES | CACTVS | 3.341 | NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N |
InChI | InChI | 1.03 | InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1 |
InChIKey | InChI | 1.03 | FEKRWNWZMOSVBX-UHFFFAOYSA-O |