500
  Mrv0541 02231214432D          

 19 20  0  0  0  0            999 V2000
    1.6500    0.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    3.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    1.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00500

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)

> <INCHI_KEY>
UPSPUYADGBWSHF-UHFFFAOYSA-N

> <FORMULA>
C15H15NO3

> <MOLECULAR_WEIGHT>
257.2845

> <EXACT_MASS>
257.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991557602563175

> <JCHEM_AVERAGE_POLARIZABILITY>
27.67348466489336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7273309576666667

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9268325967969133

> <JCHEM_PKA_STRONGEST_BASIC>
-7.783636781466805

> <JCHEM_POLAR_SURFACE_AREA>
59.3

> <JCHEM_REFRACTIVITY>
72.3928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00500

> <SECONDARY_ACCESSION_NUMBERS>
APRD01268

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tolmetin

> <SYNONYMS>
1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid; 1-Methyl-5-p-toluoylpyrrole-2-acetic acid; 5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid; Tolmetin; Tolmetina; Tolmétine; Tolmetino; Tolmetinum

> <PRODUCTS>
Novo-tolmetin Capsules 400mg; Tolectin; Tolectin 200 Tab 200mg; Tolectin 400 Cap 400mg; Tolectin Tab 600mg; Tolmetin Sodium

> <INTERNATIONAL_BRANDS>
Tolectin; Tolectin DS

> <SALTS>
Tolmetin sodium

$$$$