151276
  -OEChem-04301912193D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.1842    1.2976   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -1.2060    0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.7686    1.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -0.3107   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    0.6490   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.0065   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.3524   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -1.5671   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -0.9040    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -1.8638    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.6021    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    2.1753    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    1.6305   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -0.8956   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    0.7162   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -2.3227    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -2.8463    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    0.8814   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    2.7576    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.6111    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    2.8644    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -2.1175    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02441

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(CC=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3

> <INCHI_KEY>
GOQGGGANVKPMNH-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.81492528700723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.9911412656666663

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.946504794802559

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.938883111022612

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8894177024457335

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.8843

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

$$$$