Mrv0541 02241214192D          

 19 20  0  0  0  0            999 V2000
    1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06802

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)

> <INCHI_KEY>
QEFAQIPZVLVERP-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O2

> <MOLECULAR_WEIGHT>
254.2839

> <EXACT_MASS>
254.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.785747862705743e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.6663766768089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-3-benzoylphenyl)acetamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.0844785749999994

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.434407793812813

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.818239466611299

> <JCHEM_PKA_STRONGEST_BASIC>
1.8316997239487658

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
74.4637

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06802

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nepafenac

> <SYNONYMS>
2-amino-3-benzoylbenzeneacetamide; Nepafenac; Népafénac; Nepafenaco; Nepafenacum

> <PRODUCTS>
Ilevro; Nevanac

$$$$