| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C3C(C)(c1cccc(c1)NC(=O)c2ncc(cc2)Cl)N=C(CO3)N |
| InChI | InChI | 1.03 | InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | ZZUPAAPYPBQGKS-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Cl)cn3)c2 |
| SMILES | CACTVS | 3.385 | C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Cl)cn3)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Cl |
