127
  -OEChem-02201817023D

 19 19  0     0  0  0  0  0  0999 V2000
   -3.7820    0.0097    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.0455   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    0.0954    1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.0173   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.0270   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -1.2200   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    1.1947   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.2105    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    1.2040   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.0014    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.0152    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    0.8343   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041   -0.9301   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -2.1709   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    2.1387   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -2.1543    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    2.1512    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -0.9081    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -0.0175    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  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  9  2  0  0  0  0
  7 15  1  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
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01954

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

> <INCHI_KEY>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.826780263933244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.3074287836666667

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.508099347910598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9984367127077793

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9585563884254755

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
39.3465

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$