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PDBeChem : Molecule Descriptors
Molecule : 3HA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) |
2 |
InChIKey
|
InChI |
1.03 |
WJXSWCUQABXPFS-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)c1cccc(O)c1N |
4 |
SMILES
|
CACTVS |
3.341 |
Nc1c(O)cccc1C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(c(c1)O)N)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Nc1c(O)cccc1C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(c(c1)O)N)C(=O)O |
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