1171
  Mrv1718011211814132D          

 14 14  0  0  0  0            999 V2000
    2.3643   -3.7123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02164

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
COYZIYOEXGRBHQ-UHFFFAOYSA-N

> <FORMULA>
C9H8ClNO3

> <MOLECULAR_WEIGHT>
213.62

> <EXACT_MASS>
213.0192708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.923198196510704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-chlorophenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.1295901606666665

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.826266547261163

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1831580939459476

> <JCHEM_PKA_STRONGEST_BASIC>
-1.312531924131204

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.922500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-chlorophenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02164

> <NAME>
Moclobemide M9

> <UNII>
92HJ692NVA

$$$$