種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(c(C)nc(cn1)C(=O)NCC=2CN=C(C)S=2)CNS(c3cc(c(cc3)F)F)(=O)=O |
InChI | InChI | 1.03 | InChI=1S/C18H19F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-5,8,24,29H,6-7,9H2,1-2H3,(H,23,26) |
InChIKey | InChI | 1.03 | HFAAVRVHIWBOKK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2 |
SMILES | CACTVS | 3.385 | CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(ncc(n1)C(=O)NCC2=SC(=NC2)C)CNS(=O)(=O)c3ccc(c(c3)F)F |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(ncc(n1)C(=O)NCC2=SC(=NC2)C)CNS(=O)(=O)c3ccc(c(c3)F)F |