種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1ccccc1C(Oc4c(sc(n3cnc2cc(OC)c(OC)cc23)c4)C(=O)N)C |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc2ncn(c3sc(C(N)=O)c(O[C@H](C)c4ccccc4Cl)c3)c2cc1OC |
SMILES | CACTVS | 3.341 | COc1cc2ncn(c3sc(C(N)=O)c(O[CH](C)c4ccccc4Cl)c3)c2cc1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC |
InChI | InChI | 1.03 | InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | UHCHLTQBLNUYRT-GFCCVEGCSA-N |