種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NC(C)(C)C)Nc1nc3nc(ncc3cc1c2cc(OC)cc(OC)c2)NCCCCN(CC)CC |
SMILES_CANONICAL | CACTVS | 3.341 | CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3 |
SMILES | CACTVS | 3.341 | CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC |
InChI | InChI | 1.03 | InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36) |
InChIKey | InChI | 1.03 | DXCUKNQANPLTEJ-UHFFFAOYSA-N |