Mrv1652306031606102D          

 17 18  0  0  0  0            999 V2000
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13722

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)

> <INCHI_KEY>
PIDSZXPFGCURGN-UHFFFAOYSA-N

> <FORMULA>
C13H14ClNO2

> <MOLECULAR_WEIGHT>
251.71

> <EXACT_MASS>
251.0713064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.98458064515544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]propanoic acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.2217596486666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.25073251676274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2448528942801311

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
69.52310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirprofen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pirprofen

> <SYNONYMS>
Pirprofen

$$$$