440113
  -OEChem-10261720033D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.3858   -0.0293    0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -0.0906    1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.0298   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    0.0504   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.1872   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    1.2270   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944   -1.2069   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    1.2072    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.0097    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    0.0094    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.8005   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.9545   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -2.1269   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    2.1816   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -2.1616    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    2.1430    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    0.0658   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -0.9534    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  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  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01619

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2

> <INCHI_KEY>
IPRPPFIAVHPVJH-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.867420792297285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)acetaldehyde

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.1488125313333333

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.137097345627424

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498767720828218

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958495345707978

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.4211

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-hydroxyphenylacetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$