種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1 |
InChI | InChI | 1.06 | InChI=1S/C28H38N4O4/c1-9-11-20(10-2)36-24-14-12-19(28(4,5)6)16-22(24)29-27(33)26-18(3)32(31-30-26)23-17-21(34-7)13-15-25(23)35-8/h12-17,20H,9-11H2,1-8H3,(H,29,33)/t20-/m1/s1 |
InChIKey | InChI | 1.06 | HPFQSDGKIYUBEE-HXUWFJFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C |
SMILES | CACTVS | 3.385 | CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C |