種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1cc(c(F)cc1F)C4Cc3nc2cnccc2n3CC4N |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@H]1Cn2c(C[C@@H]1c3cc(F)c(F)cc3F)nc4cnccc24 |
SMILES | CACTVS | 3.341 | N[CH]1Cn2c(C[CH]1c3cc(F)c(F)cc3F)nc4cnccc24 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cncc2c1n3c(n2)C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cncc2c1n3c(n2)CC(C(C3)N)c4cc(c(cc4F)F)F |
InChI | InChI | 1.03 | InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1 |
InChIKey | InChI | 1.03 | SOSYXEPELJIJHZ-RNCFNFMXSA-N |