244
  Mrv0541 02241213052D          

 20 22  0  0  0  0            999 V2000
    2.2122   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -2.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    0.1634    0.0000 O   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
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 14 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 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06927

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2

> <INCHI_KEY>
ZKJVCUXZMYKTLT-UHFFFAOYSA-N

> <FORMULA>
C16H11NO3

> <MOLECULAR_WEIGHT>
265.2634

> <EXACT_MASS>
265.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.021309440121242466

> <JCHEM_AVERAGE_POLARIZABILITY>
28.033371598796123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.788162215

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.519399809163975

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.750789213051487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.912595148041695

> <JCHEM_POLAR_SURFACE_AREA>
77.39

> <JCHEM_REFRACTIVITY>
74.16150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE

$$$$