Mrv0541 08221313362D          

 15 14  0  0  0  0            999 V2000
    1.2758   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    1.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    0.6777    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
M  CHG  2  13  -1  15   1
M  END
> <DATABASE_ID>
DBSALT000352

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1

> <INCHI_KEY>
UNZMYCAEMNVPHX-UHFFFAOYSA-M

> <FORMULA>
C9H9N2NaO3

> <MOLECULAR_WEIGHT>
216.1691

> <EXACT_MASS>
216.051086839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982054151033293

> <JCHEM_AVERAGE_POLARIZABILITY>
18.652176531843306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-[(4-aminophenyl)formamido]acetate

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-1.0117944150316858

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.84828759959485

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7016903059927464

> <JCHEM_PKA_STRONGEST_BASIC>
4.242377131789652

> <JCHEM_POLAR_SURFACE_AREA>
95.25

> <JCHEM_REFRACTIVITY>
61.6552

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000352

> <NAME>
Aminohippurate sodium

> <DRUG_DRUGBANK_ID>
DB00345

> <DRUG_NAME>
Aminohippuric acid

> <CAS_NUMBER>
94-16-6

> <UNII>
SUO3KVS1O9

$$$$