種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccccc1NC(=O)NC1=CC(=CN(C)C1=O)c1cc2c(ccn2C(C)(c2ccccn2)c2ccccn2)c(c1)NS(=O)(=O)CC(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C35H29F4N7O4S/c1-34(30-11-5-7-14-40-30,31-12-6-8-15-41-31)46-16-13-24-27(44-51(49,50)21-35(37,38)39)17-22(19-29(24)46)23-18-28(32(47)45(2)20-23)43-33(48)42-26-10-4-3-9-25(26)36/h3-20,44H,21H2,1-2H3,(H2,42,43,48) |
InChIKey | InChI | 1.03 | RFUGSFUWHIKRES-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C=C(C=C(NC(=O)Nc2ccccc2F)C1=O)c3cc(N[S](=O)(=O)CC(F)(F)F)c4ccn(c4c3)[C@@](C)(c5ccccn5)c6ccccn6 |
SMILES | CACTVS | 3.385 | CN1C=C(C=C(NC(=O)Nc2ccccc2F)C1=O)c3cc(N[S](=O)(=O)CC(F)(F)F)c4ccn(c4c3)[C](C)(c5ccccn5)c6ccccn6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(c1ccccn1)(c2ccccn2)n3ccc4c3cc(cc4NS(=O)(=O)CC(F)(F)F)C5=CN(C(=O)C(=C5)NC(=O)Nc6ccccc6F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccccn1)(c2ccccn2)n3ccc4c3cc(cc4NS(=O)(=O)CC(F)(F)F)C5=CN(C(=O)C(=C5)NC(=O)Nc6ccccc6F)C |