Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1cc2CCc3cc(O)cnc3C(\c2cc1)=C1/CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O |
InChI | InChI | 1.06 | InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(29)11-27-19(14)18(17)12-5-7-28(8-6-12)24-22(32)20(30)21(31)23(35-24)25(33)34/h3-4,9-11,20-24,29-32H,1-2,5-8H2,(H,33,34)/t20-,21-,22+,23-,24+/m0/s1 |
InChIKey | InChI | 1.06 | ABXRQJRQHLGUBH-OSFFKXSWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CC\C(CC2)=C3/c4ccc(Cl)cc4CCc5cc(O)cnc35 |
SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCC(CC2)=C3c4ccc(Cl)cc4CCc5cc(O)cnc35 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cl)CCc3cc(cnc3C2=C4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cl)CCc3cc(cnc3C2=C4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O)O |