11092
  -OEChem-07152215303D

 22 22  0     0  0  0  0  0  0999 V2000
    3.1654    0.3690   -0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    2.1715   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    0.4389    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.1984    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    1.0883   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -1.2944    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.1832   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    1.2792   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -1.1036    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.4191    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -1.7193   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.7954    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3066    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    2.2817   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -1.9979    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -1.5272   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -2.4606    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -2.0965   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.8948   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -0.4625    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.4703   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -1.3008    1.0278 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  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16830

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

> <INCHI_KEY>
UILPJVPSNHJFIK-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00875185520231048

> <JCHEM_AVERAGE_POLARIZABILITY>
16.91861402554087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.719656747333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.624184123879623

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.054082275513046

> <JCHEM_PKA_STRONGEST_BASIC>
-4.847337048730731

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.904900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abscisic acid

> <JCHEM_VEBER_RULE>
0

$$$$