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PDBeChem : Molecule Descriptors
Molecule : 90R
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 |
2 |
InChIKey
|
InChI |
1.03 |
VCMMXZQDRFWYSE-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C2c1c(cccc1O)C(C(C)=C2)=O |
4 |
SMILES
|
CACTVS |
3.385 |
CC1=CC(=O)c2c(O)cccc2C1=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC1=CC(=O)c2c(cccc2O)C1=O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CC1=CC(=O)c2c(O)cccc2C1=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC1=CC(=O)c2c(cccc2O)C1=O |
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