2136
  -OEChem-11202014043D

 32 33  0     0  0  0  0  0  0999 V2000
   -1.7253   -1.9758   -1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    2.0845   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    2.0099    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    0.2622   -1.7695 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -0.6342   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.5340   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.2203   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    0.0872   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.4189    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392   -2.0029    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -1.1362   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -2.1032    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.1219   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    0.8190    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -0.0902   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    1.4768   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    1.7918    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    0.8826   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    1.8236    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.1454   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.4822   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -1.5050    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -2.5380    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -2.7135    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.3324   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    0.8651   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    0.8314    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -0.8116   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    2.5250    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    0.9076   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9116    2.5810    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    2.9848   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$