26009
  -OEChem-11211814133D

 22 22  0     0  0  0  0  0  0999 V2000
    5.1206   -0.5513   -0.5074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    1.7515    0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138    0.2610   -0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -0.9381   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.5240    0.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    0.3032    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    0.5797    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    1.2252   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.8828    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -0.4135    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    0.9612   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -1.1468    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.2249   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -0.4004   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    0.5128    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -1.2764    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.4637    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    2.1532   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.6131    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    1.6882   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -2.0720    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    0.2565   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02164

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/COYZIYOEXGRBHQ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$