種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(n2cncc2c1)N1CCC2(NC(=O)NC2=O)C(C)(C)C1 |
InChI | InChI | 1.03 | InChI=1S/C17H18F3N5O2/c1-15(2)8-24(4-3-16(15)13(26)22-14(27)23-16)12-6-10(17(18,19)20)5-11-7-21-9-25(11)12/h5-7,9H,3-4,8H2,1-2H3,(H2,22,23,26,27)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | UBMTZODMRPHSBC-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CN(CC[C@]12NC(=O)NC2=O)c3cc(cc4cncn34)C(F)(F)F |
SMILES | CACTVS | 3.385 | CC1(C)CN(CC[C]12NC(=O)NC2=O)c3cc(cc4cncn34)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CN(CC[C@@]12C(=O)NC(=O)N2)c3cc(cc4n3cnc4)C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CN(CCC12C(=O)NC(=O)N2)c3cc(cc4n3cnc4)C(F)(F)F)C |