種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O(c1ccc(cc1)C4c2ccc(O)cc2CCN4c3ccccc3)CCN5CCCCC5 |
SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4 |
SMILES | CACTVS | 3.341 | Oc1ccc2[CH](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)N2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCCC5)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCCC5)O |
InChI | InChI | 1.03 | InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1 |
InChIKey | InChI | 1.03 | FMWVCTJKLAVRPB-MUUNZHRXSA-N |