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PDBeChem : Molecule Descriptors
Molecule : L1Y
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H16O5/c16-13(17)8-11-2-1-3-12(11)14(18)9-4-6-10(7-5-9)15(19)20/h4-7,11-12H,1-3,8H2,(H,16,17)(H,19,20)/t11-,12+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
AIBKYDBZFDNIIN-NEPJUHHUSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C1(C(CCC1)CC(=O)O)C(c2ccc(cc2)C(O)=O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)C2CCCC2CC(=O)O)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccc(cc2)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C(=O)[C@H]2CCC[C@@H]2CC(=O)O)C(=O)O |
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