8400
  -OEChem-05031814123D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.1938   -1.3631    1.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    1.5288   -0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.7742    0.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9416   -0.3703   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    0.4056   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.2168   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    0.0363    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.4155   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.0192   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.2722    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    0.4088    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -0.0428   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    0.3694   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -1.2000   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    1.0915    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -0.1445    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -1.5368   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    0.0883    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -0.7325   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -1.8572   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    2.2415    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    0.7329    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -0.0727   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554    0.6605   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -1.8742    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -2.1610   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    1.9129    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576   -0.2850    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 25  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14020

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

> <INCHI_KEY>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.445830253977434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1,2-diphenylethan-1-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.650074693666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.617339760665857

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8407029979448213

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.52090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-benzoin

> <JCHEM_VEBER_RULE>
1

$$$$