998
  -OEChem-10051719503D

 17 17  0     0  0  0  0  0  0999 V2000
    2.3787    0.0579   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -0.0182    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -0.0368    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.1981    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -1.2171    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    1.2156   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.1997   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    0.0167   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -0.0163   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    0.8253    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.9332    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    2.1391    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -2.1714    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    2.1627   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -2.1332   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    0.0302   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.0649    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02178

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <INCHI_KEY>
DTUQWGWMVIHBKE-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7443966058520497e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
12.905302752648495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylacetaldehyde

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.4523778529999998

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.758354759447535

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049910347965294

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.440200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$