種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(=O)(C(c1c(ccc(c1)F)O)N3Cc2c(cccc2)C3=O)Nc4nccs4 |
InChI | InChI | 1.03 | InChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | YTUFHOKUFOQRDF-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4 |
SMILES | CACTVS | 3.385 | Oc1ccc(F)cc1[CH](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)CN(C2=O)[C@H](c3cc(ccc3O)F)C(=O)Nc4nccs4 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)CN(C2=O)C(c3cc(ccc3O)F)C(=O)Nc4nccs4 |