種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)cc4)cc(O)cc5 |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@H]1C |
SMILES | CACTVS | 3.341 | C[CH]1CN(CCOc2ccc(cc2)[CH]3Oc4ccc(O)cc4S[CH]3c5ccc(O)cc5)C[CH]1C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CN(C[C@H]1C)CCOc2ccc(cc2)[C@H]3[C@H](Sc4cc(ccc4O3)O)c5ccc(cc5)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CN(CC1C)CCOc2ccc(cc2)C3C(Sc4cc(ccc4O3)O)c5ccc(cc5)O |
InChI | InChI | 1.03 | InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1 |
InChIKey | InChI | 1.03 | COJFASLRENZFLP-FNZLKOBSSA-N |