種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c12c(nc(nc1ncc2)Nc4ccc(N3CCN(CC3)C)cc4)Oc5cc(NC(CC)=O)ccc5 |
InChI | InChI | 1.03 | InChI=1S/C26H29N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h4-12,17H,3,13-16H2,1-2H3,(H,28,34)(H2,27,29,30,31) |
InChIKey | InChI | 1.03 | JZXKYJJXGSXWTQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1 |
SMILES | CACTVS | 3.385 | CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3)N4CCN(C)CC4)nc5[nH]ccc25)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C |
SMILES | OpenEye OEToolkits | 2.0.4 | CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4ccc(cc4)N5CCN(CC5)C |