種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4ccsc4)n5 |
InChI | InChI | 1.03 | InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m1/s1 |
InChIKey | InChI | 1.03 | XFNQOQKMMIFYDK-AREMUKBSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4 |
SMILES | CACTVS | 3.385 | OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl |