8434
  -OEChem-10061700263D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.1095   -0.3549    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -0.7259   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    1.9102    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.3608    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.3441   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.9877    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    0.7414    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199   -0.1093   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.9788   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -1.3531    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -1.4348   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    2.4003   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.7872    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    0.4641    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.4636   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    1.7543   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -2.4050    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -1.2838   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -2.0266   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -2.0261    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    0.0798   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  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
 10 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>
DB13628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

> <INCHI_KEY>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03063621486403089

> <JCHEM_AVERAGE_POLARIZABILITY>
17.230764877168575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.0299654129999998

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500251683958489

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064399646787759

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.8128

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$