種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1ccc(cc1)C2(O)CCN(CC2)CCCC3(SCCS3)c4ccc(F)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4 |
SMILES | CACTVS | 3.341 | OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F |
InChI | InChI | 1.03 | InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2 |
InChIKey | InChI | 1.03 | KVDKNVPAAQKHKD-UHFFFAOYSA-N |