種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1sc(C)c(c1c1nc(no1)C(F)(F)F)C1CC1)C=1CCCC=1C(=O)O |
InChI | InChI | 1.06 | InChI=1S/C18H16F3N3O4S/c1-7-11(8-5-6-8)12(14-23-17(24-28-14)18(19,20)21)15(29-7)22-13(25)9-3-2-4-10(9)16(26)27/h8H,2-6H2,1H3,(H,22,25)(H,26,27) |
InChIKey | InChI | 1.06 | JKQLCIPECSRXPD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F)(F)F)c1C4CC4 |
SMILES | CACTVS | 3.385 | Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c3onc(n3)C(F)(F)F)c1C4CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(s1)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C(F)(F)F)C4CC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(s1)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C(F)(F)F)C4CC4 |