種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)C1=CC(=O)NC=C1C(=O)Nc5c(N2CCN(C)CC2)ccc(c3cc4ccccc4nc3)c5 |
InChI | InChI | 1.03 | InChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)24-7-6-17(19-12-18-4-2-3-5-22(18)31-15-19)13-23(24)33-26(37)20-16-32-25(36)14-21(20)27(28,29)30/h2-7,12-16H,8-11H2,1H3,(H,32,36)(H,33,37) |
InChIKey | InChI | 1.03 | BHSUCGLRVZHATB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cnc5ccccc5c4 |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cnc5ccccc5c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc5ccccc5nc4 |
SMILES | OpenEye OEToolkits | 1.7.6 | CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc5ccccc5nc4 |