697
  Mrv0541 02241213162D          

 19 21  0  0  0  0            999 V2000
   -2.8062    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    0.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -0.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    2.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07198

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07198

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE

$$$$