種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C31H34N2O3/c1-2-32-17-14-22(20-32)21-36-27-11-8-23(9-12-27)29-28-13-10-26(34)18-25(28)19-31(15-16-31)33(29)30(35)24-6-4-3-5-7-24/h3-13,18,22,29,34H,2,14-17,19-21H2,1H3/t22-,29-/m1/s1 |
InChIKey | InChI | 1.06 | HBXPPLITOLIFRU-KPURRNSFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN1CC[C@@H](COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1 |
SMILES | CACTVS | 3.385 | CCN1CC[CH](COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1CC[C@H](C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCN1CCC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O |