種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1Cl)N1C(=O)C=C(N=C1C)N1CCC2(CC1)COC(C)C2N |
InChI | InChI | 1.03 | InChI=1S/C20H24Cl2N4O2/c1-12-19(23)20(11-28-12)6-8-25(9-7-20)16-10-17(27)26(13(2)24-16)15-5-3-4-14(21)18(15)22/h3-5,10,12,19H,6-9,11,23H2,1-2H3/t12-,19+/m0/s1 |
InChIKey | InChI | 1.03 | WYUIJDCKOPRFJO-HXPMCKFVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[C@@H]1N |
SMILES | CACTVS | 3.385 | C[CH]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[CH]1N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H](C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N |