種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C2(c1ccc(cc1F)OC)=CC(N(C=C2)CCC(C)(S(C)(=O)=O)C(NO)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C18H21FN2O6S/c1-18(17(23)20-24,28(3,25)26)7-9-21-8-6-12(10-16(21)22)14-5-4-13(27-2)11-15(14)19/h4-6,8,10-11,24H,7,9H2,1-3H3,(H,20,23)/t18-/m1/s1 |
InChIKey | InChI | 1.03 | DNVUWHWBCMGQLU-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(c(F)c1)C2=CC(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C=C2 |
SMILES | CACTVS | 3.385 | COc1ccc(c(F)c1)C2=CC(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C=C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C |