種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C35H38F4N4O2S/c1-3-41(4-2)16-17-42(23-33-20-34(21-33,22-33)25-10-12-26(13-11-25)35(37,38)39)30(44)18-43-29-7-5-6-28(29)31(45)40-32(43)46-19-24-8-14-27(36)15-9-24/h5,7-15H,3-4,6,16-23H2,1-2H3/t33-,34+ |
InChIKey | InChI | 1.03 | SHVFOCPBEIJQSO-AQOUDTPCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=NC(=O)C5=C4C=CC5)SCc6ccc(F)cc6 |
SMILES | CACTVS | 3.385 | CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=NC(=O)C5=C4C=CC5)SCc6ccc(F)cc6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C5=C(CC=C5)C(=O)N=C4SCc6ccc(cc6)F |
SMILES | OpenEye OEToolkits | 2.0.5 | CCN(CC)CCN(CC12CC(C1)(C2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C5=C(CC=C5)C(=O)N=C4SCc6ccc(cc6)F |