Mrv0541 08221313362D          

 12 11  0  0  0  0            999 V2000
    0.8444   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.3750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5846    1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  CHG  2   9  -1  12   1
M  END
> <DATABASE_ID>
DBSALT000354

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NC1=CC([O-])=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1

> <INCHI_KEY>
FVVDKUPCWXUVNP-UHFFFAOYSA-M

> <FORMULA>
C7H6NNaO3

> <MOLECULAR_WEIGHT>
175.1172

> <EXACT_MASS>
175.024537738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999684333056039

> <JCHEM_AVERAGE_POLARIZABILITY>
13.944062887726227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 5-amino-2-carboxybenzen-1-olate

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.82507511626819

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.223689649295505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.675350131493757

> <JCHEM_PKA_STRONGEST_BASIC>
2.1883174763812283

> <JCHEM_POLAR_SURFACE_AREA>
86.38000000000001

> <JCHEM_REFRACTIVITY>
50.5458

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000354

> <NAME>
Aminosalicylate sodium anhydrous

> <DRUG_DRUGBANK_ID>
DB00233

> <DRUG_NAME>
Aminosalicylic acid

> <CAS_NUMBER>
133-10-8

> <UNII>
T9ZKL3TNQF

$$$$