種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N1CCSC1)C5NCC(N4CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5 |
InChI | InChI | 1.03 | InChI=1S/C22H26F3N5OS/c23-22(24,25)20-12-19(16-3-1-2-4-17(16)27-20)29-7-5-28(6-8-29)15-11-18(26-13-15)21(31)30-9-10-32-14-30/h1-4,12,15,18,26H,5-11,13-14H2/t15-,18-/m0/s1 |
InChIKey | InChI | 1.03 | JWKZKADFQDTDIU-YJBOKZPZSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)c5ccccc5n1 |
SMILES | CACTVS | 3.370 | FC(F)(F)c1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)c5ccccc5n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5 |