Mrv0541 08261312312D          

 20 20  0  0  0  0            999 V2000
    2.7319    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -2.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -1.2705    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8404    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
M  CHG  2  18  -1  20   1
M  END
> <DATABASE_ID>
DBSALT000496

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CN1C(CC([O-])=O)=CC=C1C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO3.Na/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);/q;+1/p-1

> <INCHI_KEY>
QGUALMNFRILWRA-UHFFFAOYSA-M

> <FORMULA>
C15H14NNaO3

> <MOLECULAR_WEIGHT>
279.2663

> <EXACT_MASS>
279.087137994

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991557602563175

> <JCHEM_AVERAGE_POLARIZABILITY>
27.25828021888175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.7273309576666667

> <ALOGPS_LOGS>
-3.10

> <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>
62.13

> <JCHEM_REFRACTIVITY>
83.22989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000496

> <NAME>
Tolmetin sodium

> <DRUG_DRUGBANK_ID>
DB00500

> <DRUG_NAME>
Tolmetin

> <CAS_NUMBER>
64490-92-2

> <UNII>
WL259637KX

$$$$