種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1 |
InChI | InChI | 1.03 | InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27) |
InChIKey | InChI | 1.03 | LLFIKGDQQRLTFJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1 |
SMILES | CACTVS | 3.385 | Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4 |