2148
  Mrv0541 02231214372D          

 14 14  0  0  0  0            999 V2000
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00345

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/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)

> <INCHI_KEY>
HSMNQINEKMPTIC-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O3

> <MOLECULAR_WEIGHT>
194.1873

> <EXACT_MASS>
194.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982054151033293

> <JCHEM_AVERAGE_POLARIZABILITY>
19.12820889871564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-aminophenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-1.0117944150316858

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.848287599594853

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7016903059927464

> <JCHEM_PKA_STRONGEST_BASIC>
4.242377131789654

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
50.81810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00345

> <SECONDARY_ACCESSION_NUMBERS>
APRD00792

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aminohippuric acid

> <SYNONYMS>
4-aminohippuric acid; Aminohippurate; Aminohippuric acid; N-(p-Aminobenzoyl)aminoacetic acid; N-(p-Aminobenzoyl)glycine; N-(para-aminobenzoyl)glycine; p-aminohippurate; p-aminohippuric acid; PAH; PAHA; para-aminohippurate; para-aminohippuric acid ; paraaminohippuric acid

> <PRODUCTS>
Aminohippurate Sodium Inj Liq 20%; Aminohippurate Sodium Pah

> <SALTS>
Aminohippurate sodium

$$$$