2345
  -OEChem-10051719203D

 28 29  0     0  0  0  0  0  0999 V2000
    0.0384    0.5677   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    2.4489    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.4999    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.3848    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    0.2801   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.0929    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    0.0951   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.2167   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -0.7297    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.7276   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.7551    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -1.0932   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -1.1399   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -0.1431    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -1.9914   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -1.5163    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.0296    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0313   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.4046    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    0.4086   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -1.0514    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -1.0476   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.8210    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.5085   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -1.7807   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.2266    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -3.0609   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -2.2157    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  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>
DB00676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

> <INCHI_KEY>
SESFRYSPDFLNCH-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.853766005726815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl benzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.7011958973333328

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.900968503924089

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.69590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$