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PDBeChem : Molecule Descriptors
Molecule : 8HQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H7NO3/c12-8-3-1-2-6-7(10(13)14)4-5-11-9(6)8/h1-5,12H,(H,13,14) |
2 |
InChIKey
|
InChI |
1.03 |
KPTUKANGPPVLMD-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)c1c2cccc(O)c2ncc1 |
4 |
SMILES
|
CACTVS |
3.385 |
OC(=O)c1ccnc2c(O)cccc12 |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc2c(ccnc2c(c1)O)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)c1ccnc2c(O)cccc12 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc2c(ccnc2c(c1)O)C(=O)O |
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