|
PDBeChem : Molecule Descriptors
Molecule : NAS
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) |
2 |
InChIKey
|
InChI |
1.03 |
KVBGVZZKJNLNJU-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(O)c2ccc1c(cccc1)c2 |
4 |
SMILES
|
CACTVS |
3.341 |
O[S](=O)(=O)c1ccc2ccccc2c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2cc(ccc2c1)S(=O)(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
O[S](=O)(=O)c1ccc2ccccc2c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2cc(ccc2c1)S(=O)(=O)O |
|