種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc2nc4c(n2)cc3OCCOc3c4 |
SMILES_CANONICAL | CACTVS | 3.370 | N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3cc4OCCOc4cc3n2 |
SMILES | CACTVS | 3.370 | N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3cc4OCCOc4cc3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1C(=O)CSc2[nH]c3cc4c(cc3n2)OCCO4)S(=O)(=O)N)Cl |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(c(cc1C(=O)CSc2[nH]c3cc4c(cc3n2)OCCO4)S(=O)(=O)N)Cl |
InChI | InChI | 1.03 | InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24) |
InChIKey | InChI | 1.03 | CPDWGRXCTGPNOE-UHFFFAOYSA-N |