種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | o1c(ccc1c2ccc(cc2)C(N)NC(CC)CC)c3ccc(cc3)C(N)NC(CC)CC |
SMILES_CANONICAL | CACTVS | 3.341 | CCC(CC)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)NC(CC)CC |
SMILES | CACTVS | 3.341 | CCC(CC)N[CH](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[CH](N)NC(CC)CC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(CC)CC)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(CC)CC)N |
InChI | InChI | 1.03 | InChI=1S/C28H40N4O/c1-5-23(6-2)31-27(29)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24(7-3)8-4/h9-18,23-24,27-28,31-32H,5-8,29-30H2,1-4H3/t27-,28-/m0/s1 |
InChIKey | InChI | 1.03 | UJWNSGSFFBLTEL-NSOVKSMOSA-N |