656952
  -OEChem-10051720583D

 28 30  0     0  0  0  0  0  0999 V2000
    0.2026   -0.5798    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    1.5670   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866   -0.3022   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -3.5922   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    1.2117    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.1773    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581    0.5457    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    1.6698    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    0.3278    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    1.8165   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.0194   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    0.9956   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.3967   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    1.4151   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -0.9730    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350    1.2037   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -1.1845    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.0961   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -2.4317   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    2.6989    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    2.8987   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -1.0038   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    2.4399   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -1.8471    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    2.0553   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -2.2018    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    2.5345   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -1.2595   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07198

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(O1)C(=CC(O)=C2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H

> <INCHI_KEY>
GGEKOZPXKBYLNK-UHFFFAOYSA-N

> <FORMULA>
C15H9NO3

> <MOLECULAR_WEIGHT>
251.2369

> <EXACT_MASS>
251.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1250623876980287

> <JCHEM_AVERAGE_POLARIZABILITY>
26.0989282114724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.948561247333333

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.90500186684551

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9025924621190295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9511797272302482

> <JCHEM_POLAR_SURFACE_AREA>
77.39000000000001

> <JCHEM_REFRACTIVITY>
69.5962

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$