GFA
  Mrv0541 02241213402D          

 26 28  0  0  0  0            999 V2000
    0.0172   -1.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    2.2213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -1.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -1.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7317    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3040   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 13  1  0  0  0  0
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  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 20 25  2  0  0  0  0
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 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07826

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(OCC(=O)NC2=CC=CC=C2)C(=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)

> <INCHI_KEY>
DTGVSZSMDOMAEB-UHFFFAOYSA-N

> <FORMULA>
C21H16ClNO3

> <MOLECULAR_WEIGHT>
365.81

> <EXACT_MASS>
365.08187109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6400767749016905e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.771821185293035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.79125747

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.39034618689696

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57839317326915

> <JCHEM_PKA_STRONGEST_BASIC>
-4.934323609992075

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
102.26340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07826

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide

$$$$