種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCCN1CCC(C1)CCc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C33H38N2O2/c1-2-19-34-20-16-25(23-34)9-8-24-10-12-26(13-11-24)31-30-15-14-29(36)21-28(30)22-33(17-18-33)35(31)32(37)27-6-4-3-5-7-27/h3-7,10-15,21,25,31,36H,2,8-9,16-20,22-23H2,1H3/t25-,31-/m1/s1 |
InChIKey | InChI | 1.06 | CYCOQNCXAFIALC-OOWIMERYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCN1CC[C@@H](CCc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1 |
SMILES | CACTVS | 3.385 | CCCN1CC[CH](CCc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN1CC[C@H](C1)CCc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCN1CCC(C1)CCc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O |