244
  Mrv0541 02231214322D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00244

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
KBOPZPXVLCULAV-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>
-0.9309883316743242

> <JCHEM_AVERAGE_POLARIZABILITY>
14.263819873112737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.28978240563320434

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.475226170274771

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.024188346479524

> <JCHEM_PKA_STRONGEST_BASIC>
5.871587939823654

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
39.9955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00244

> <SECONDARY_ACCESSION_NUMBERS>
APRD01098; DB05376; DB06396

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mesalazine

> <SYNONYMS>
3-carboxy-4-hydroxyaniline; 5-aminosalicylic acid; 5-ASA; m-Aminosalicylic acid; Mesalamine; Mesalazina; Mésalazine; Mesalazine; Mesalazinum; p-Aminosalicylsaeure

> <PRODUCTS>
5-asa; Apriso; Asacol; Asacol 800; Asacol HD; Asacol Hd; Canasa; Delzicol; Lialda; Mesalamine; Mesalamine Rectal; Mesasal; Mezavant; Mezera; Ntp-5-aminosalicylic Acid; Octasa; Pendo-5 Asa; Pentasa; Pentasa Enema 2g/100ml; Pentasa Extended-release Tablets 250mg; Rowasa; Salofalk; Salofalk (r) 5-asa Enteric Coated Tab- 250mg; Salofalk (r) 5-asa Suppositories - 250mg; Teva-5 Asa; Zaldyon; sF Rowasa; sfRowasa Sulfite-Free Formulation

> <INTERNATIONAL_BRANDS>
Asacolitin; Claversal; Fisalamine; Iialda; Lixacol

$$$$