Mrv1909 11202019042D          

 19 20  0  0  0  0            999 V2000
   -1.8229    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -1.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1  2  2  0  0  0  0
 10 13  1  0  0  0  0
 13  6  1  0  0  0  0
  5  6  2  0  0  0  0
 13 14  2  0  0  0  0
  6  1  1  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15911

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)

> <INCHI_KEY>
SOYCMDCMZDHQFP-UHFFFAOYSA-N

> <FORMULA>
C15H13NO3

> <MOLECULAR_WEIGHT>
255.273

> <EXACT_MASS>
255.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9831037431237664

> <JCHEM_AVERAGE_POLARIZABILITY>
26.128068458248073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-3-benzoylphenyl)acetic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.891421188666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.406443081139727

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9483095579804455

> <JCHEM_PKA_STRONGEST_BASIC>
1.767850698059903

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
72.64150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amfenac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15911

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amfenac

> <SYNONYMS>
(2-Amino-3-benzoylphenyl)acetic acid; Amfenac; Amfenaco; Amfenacum

> <SALTS>
Amfenac sodium anhydrous

$$$$