種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2N(C)Cc1cccc(c12)NC3=NC(\N=CC3Cl)=N/c4ccc(cc4OC)N5CCN(C)CC5 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(ccc1N=C2N=C[C@H](Cl)C(=N2)Nc3cccc4CN(C)C(=O)c34)N5CCN(C)CC5 |
SMILES | CACTVS | 3.341 | COc1cc(ccc1N=C2N=C[CH](Cl)C(=N2)Nc3cccc4CN(C)C(=O)c34)N5CCN(C)CC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN1CCN(CC1)c2ccc(c(c2)OC)/N=C\3/N=CC(C(=N3)Nc4cccc5c4C(=O)N(C5)C)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | CN1CCN(CC1)c2ccc(c(c2)OC)N=C3N=CC(C(=N3)Nc4cccc5c4C(=O)N(C5)C)Cl |
InChI | InChI | 1.03 | InChI=1S/C25H28ClN7O2/c1-31-9-11-33(12-10-31)17-7-8-19(21(13-17)35-3)29-25-27-14-18(26)23(30-25)28-20-6-4-5-16-15-32(2)24(34)22(16)20/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,28,29,30)/t18-/m0/s1 |
InChIKey | InChI | 1.03 | YKRBTLCKGPASPO-SFHVURJKSA-N |