種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1NC(=O)N(C)C=C1C=1C=C(c2cc(OCc3ccccc3Cl)c(F)c(Cl)c2)C(=O)N(C=1)c1cccnc1 |
InChI | InChI | 1.06 | InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38) |
InChIKey | InChI | 1.06 | KIJKUSPNZALBLD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c5cccnc5 |
SMILES | CACTVS | 3.385 | CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c5cccnc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(c(c(c3)Cl)F)OCc4ccccc4Cl)c5cccnc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(c(c(c3)Cl)F)OCc4ccccc4Cl)c5cccnc5 |