種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1(=O)C=CN5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4)C(C(F)(F)F)C |
InChI | InChI | 1.03 | InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1 |
InChIKey | InChI | 1.03 | XEOTUHPFOHTFEX-VLIAUNLRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH](N1CN([CH]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3c4ccccc4CSc5c3cccc5 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)C3c4ccccc4CSc5c3cccc5 |