種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n2c(NC(c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5 |
SMILES_CANONICAL | CACTVS | 3.341 | CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3 |
SMILES | CACTVS | 3.341 | CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[CH](C)c5ccccc5)c4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4N[C@H](C)c5ccccc5 |
SMILES | OpenEye OEToolkits | 1.5.0 | CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4NC(C)c5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1 |
InChIKey | InChI | 1.03 | OONFNUWBHFSNBT-HXUWFJFHSA-N |