種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(c(c1)C)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5 |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)C(O)=O |
SMILES | CACTVS | 3.370 | Cc1cc(ccc1NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(ccc1NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C29H26ClF2N3O3/c1-16-13-19(29(37)38)9-12-23(16)34-28(36)26(17-5-3-2-4-6-17)35-25-15-22(32)21(31)14-24(25)33-27(35)18-7-10-20(30)11-8-18/h7-15,17,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1 |
InChIKey | InChI | 1.03 | XAVJTYOBWCSWFJ-SANMLTNESA-N |