1738
  -OEChem-04301912203D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.4369    1.3996   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -1.0487    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    0.4604   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.6116    1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.4354   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.2193   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    0.5916   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    0.3896   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.6642   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.8393    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -1.8662    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    0.3234    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304    2.2969    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.4834   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -1.1653   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    1.5520   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -2.4716    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -2.8283    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.8154    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.7599    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    3.0393    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -1.9544    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    0.8122    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02442

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

> <INCHI_KEY>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.738134603087865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)acetic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.1497575179999997

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.948757939292548

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7448569898637887

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892538176084046

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
45.8097

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

$$$$