196
  Mrv0541 02241213032D          

 21 23  0  0  0  0            999 V2000
   -2.4178   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322    0.0064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    2.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_ID>
DB06875

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C2C=C(C=C(C#N)C2=C1)C1=CC=C(O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H

> <INCHI_KEY>
InChIKey=NSSOSHDCWCMNDM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.231239186557595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
279.069556774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H10FNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.001615415999999

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
279.2652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.665311836336922

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.928190042945662

> <JCHEM_PKA_STRONGEST_BASIC>
-6.219603606240779

> <JCHEM_POLAR_SURFACE_AREA>
64.25

> <JCHEM_REFRACTIVITY>
77.54420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE

$$$$