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PDBeChem : Molecule Descriptors
Molecule : DQT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
JAFWXWFXUIGQMJ-YCNIMBIBSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(c1ccc(cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C)CO |
4 |
SMILES
|
CACTVS |
3.370 |
CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc(C)cc3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OC(=O)c3ccc(cc3)C)OC)CO)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(C)cc3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3)C)OC)CO)O |
|