667550
  -OEChem-10051722053D

 33 34  0     1  0  0  0  0  0999 V2000
    4.1742   -2.4668   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    1.8068   -1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.1875    0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.2051   -0.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1594    0.6222    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    0.4827   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.2593   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.5367    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.0376   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    2.1717    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.3112    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    1.1128   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -1.7053    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.1384   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.6286    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -0.0290   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -1.5631    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -0.9635   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -1.7306    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    0.0429    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -0.2252   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    1.6586    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -0.3331   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.1068   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -0.4730   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    2.7794    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    3.0232    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.5423    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.5566   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -2.1609    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -1.0943   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344   -2.4582    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -3.4222   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09214

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1

> <INCHI_KEY>
DKYWVDODHFEZIM-NSHDSACASA-N

> <FORMULA>
C16H14O3

> <MOLECULAR_WEIGHT>
254.2806

> <EXACT_MASS>
254.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992374335988319

> <JCHEM_AVERAGE_POLARIZABILITY>
26.88299255285475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-benzoylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.613333421

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.882608970976492

> <JCHEM_PKA_STRONGEST_BASIC>
-7.457434189163899

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
72.51559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$