Mrv1909 02282018492D          

  9 10  0  0  0  0            999 V2000
   -1.3492   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04179

> <DATABASE_NAME>
drugbank

> <SMILES>
O1C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

> <INCHI_KEY>
IANQTJSKSUMEQM-UHFFFAOYSA-N

> <FORMULA>
C8H6O

> <MOLECULAR_WEIGHT>
118.1326

> <EXACT_MASS>
118.041864814

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2141549568629446e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
12.33147517144278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzofuran

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1323692166666666

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9157258827171466

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
34.8991

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04179

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzofuran

> <SYNONYMS>
1-benzofuran; Coumaron; Coumarone; Cumarone

$$$$