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PDBeChem : Molecule Descriptors
Molecule : Q7B
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
AKNVQFLVLPRHIR-FUHWJXTLSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Cc1ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1)CC2(CC2c3ccccc3)C(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1)C[C@]2(C[C@H]2c3ccccc3)C(=O)O |
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