Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OCC1C(O)C(O)C(O)CN1CCc1ccc(cc1)CCNc1cc(Cl)cc(c1)c1ncon1 |
InChI | InChI | 1.06 | InChI=1S/C24H29ClN4O5/c25-18-9-17(24-27-14-34-28-24)10-19(11-18)26-7-5-15-1-3-16(4-2-15)6-8-29-12-21(31)23(33)22(32)20(29)13-30/h1-4,9-11,14,20-23,26,30-33H,5-8,12-13H2/t20-,21+,22-,23-/m1/s1 |
InChIKey | InChI | 1.06 | IECIOXOWPHIYDY-KAOXLYBCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2 |
SMILES | CACTVS | 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4nocn4)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCNc2cc(cc(c2)Cl)c3ncon3)CCN4CC(C(C(C4CO)O)O)O |