119219
  -OEChem-04301912323D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.1357    1.9181    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -0.6324    0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.1681    1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -0.1224   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    0.0566   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.9905   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -1.4023   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.8235   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.4563    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -1.5692    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    0.2258    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.8021   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.9373   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    1.9910   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -2.2772   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -2.5719    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.4009   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    1.6174    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.5830    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02445

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(O)C=C(CC=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2

> <INCHI_KEY>
IADQVXRMSNIUEL-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.778587155159714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)acetaldehyde

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.8452472096666666

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.721013276966843

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.27319363792859

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289341908676514

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
40.402

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

$$$$