種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | Clc1ccc(cc1Cl)NC(=O)OC(c3nc2ccccc2n3)C |
SMILES_CANONICAL | CACTVS | 3.352 | C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)c2[nH]c3ccccc3n2 |
SMILES | CACTVS | 3.352 | C[CH](OC(=O)Nc1ccc(Cl)c(Cl)c1)c2[nH]c3ccccc3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](c1[nH]c2ccccc2n1)OC(=O)Nc3ccc(c(c3)Cl)Cl |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(c1[nH]c2ccccc2n1)OC(=O)Nc3ccc(c(c3)Cl)Cl |
InChI | InChI | 1.03 | InChI=1S/C16H13Cl2N3O2/c1-9(15-20-13-4-2-3-5-14(13)21-15)23-16(22)19-10-6-7-11(17)12(18)8-10/h2-9H,1H3,(H,19,22)(H,20,21)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | MVMZWHAHBIJEDT-VIFPVBQESA-N |