233
  Mrv0541 02231214322D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00233

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
WUBBRNOQWQTFEX-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999684333056039

> <JCHEM_AVERAGE_POLARIZABILITY>
14.294652193680124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.82507511626819

> <ALOGPS_LOGS>
-1.11

> <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>
83.55

> <JCHEM_REFRACTIVITY>
39.9955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00233

> <SECONDARY_ACCESSION_NUMBERS>
APRD00749; EXPT00693; DB09367

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminosalicylic acid

> <SYNONYMS>
4-amino-2-hydroxybenzoic acid; 4-aminosalicylate; 4-aminosalicylic acid; Aminosalicylic acid; p-aminosalicylic acid; para-amino salicylic acid; para-aminosalicylic acid; PAS

> <PRODUCTS>
Granupas; Nemasol Sodium Tab 500mg; Paser

> <INTERNATIONAL_BRANDS>
Pamisyl; Rexipas; Rezipas

> <SALTS>
Aminosalicylate calcium; Aminosalicylate sodium anhydrous; Calcium aminosalicylate trihydrate; Potassium aminosalicylate; Sodium aminosalicylate dihydrate

$$$$