4828
  Mrv0541 02231217562D          

 20 21  0  0  0  0            999 V2000
    2.3645   -3.1758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.0790    0.5368    0.0000 C   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
    3.8327    0.2011    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
    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
    4.0042   -0.6058    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
    5.1283    2.3687    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
    1.6500   -1.1133    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
    1.6500   -1.9383    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 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04828

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

> <INCHI_KEY>
ZXVNMYWKKDOREA-UHFFFAOYSA-N

> <FORMULA>
C15H14ClNO3

> <MOLECULAR_WEIGHT>
291.73

> <EXACT_MASS>
291.066221026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993289790641185

> <JCHEM_AVERAGE_POLARIZABILITY>
29.683157636856965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3313756339999996

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.827027588896463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.785037101557724

> <JCHEM_POLAR_SURFACE_AREA>
59.3

> <JCHEM_REFRACTIVITY>
77.19760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04828

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Zomepirac

> <SYNONYMS>
5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid; Zomepirac; Zomepiracum

> <SALTS>
Zomepirac sodium; Zomepirac sodium anhydrous

$$$$