種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1cc(c(F)cc1F)C4CN(c3ncnc(c2ccc(OC)nc2)c3)CC4N |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cn1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F |
SMILES | CACTVS | 3.341 | COc1ccc(cn1)c2cc(ncn2)N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cn1)c2cc(ncn2)N3C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cn1)c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F |
InChI | InChI | 1.03 | InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1 |
InChIKey | InChI | 1.03 | IFKWHPAWYJARQJ-DYVFJYSZSA-N |