5055
  -OEChem-08301911473D

 19 19  0     0  0  0  0  0  0999 V2000
    1.4865    0.0467    0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.7436   -0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -0.2399   -1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    0.2294    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -0.8644    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.5109    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -0.6766    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    1.6987   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.6050   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.1893   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.3769    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.8608    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.3674    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    2.6965   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.7576   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    0.5253    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -0.5543   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -1.2430    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.5505    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  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
M  END
> <DATABASE_ID>
DB15480

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3

> <INCHI_KEY>
ZZPKZRHERLGEKA-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.149

> <EXACT_MASS>
152.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.037026129716311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxyphenyl acetate

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.2769414686666662

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.03077102130974

> <JCHEM_PKA_STRONGEST_BASIC>
-6.020264009117055

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.1713

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium taurocholate

> <JCHEM_VEBER_RULE>
0

$$$$