988
  Mrv1909 04301916312D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02445

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02445

> <NAME>
3,4-Dihydroxyphenylacetaldehyde (DOPAL)

> <UNII>
F2E9Q24TSL

$$$$