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PDBeChem : Molecule Descriptors
Molecule : YEY
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H11NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h1-5,8,13H,6-7H2 |
2 |
InChIKey
|
InChI |
1.03 |
DDNMUDQYOUUNRW-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1c(ccc2c1OCCO2)c3cccn3 |
4 |
SMILES
|
CACTVS |
3.385 |
C1COc2cc(ccc2O1)c3[nH]ccc3 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc([nH]c1)c2ccc3c(c2)OCCO3 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C1COc2cc(ccc2O1)c3[nH]ccc3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc([nH]c1)c2ccc3c(c2)OCCO3 |
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