種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cn3c(Cl)cc(n3)C(F)(F)F)NCC |
InChI | InChI | 1.03 | InChI=1S/C15H13ClF3N5O2S/c1-3-20-13(26)12-7(2)27-14-21-8(4-11(25)24(12)14)6-23-10(16)5-9(22-23)15(17,18)19/h4-5H,3,6H2,1-2H3,(H,20,26) |
InChIKey | InChI | 1.03 | MQDBLHZAPZLITE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cn3nc(cc3Cl)C(F)(F)F |
SMILES | CACTVS | 3.385 | CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cn3nc(cc3Cl)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cn3c(cc(n3)C(F)(F)F)Cl)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cn3c(cc(n3)C(F)(F)F)Cl)C |