Mrv0541 02231217292D          

  9 10  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04179

> <DATABASE_NAME>
drugbank

> <SMILES>
O1C=CC2=C1C=CC=C2

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

> <INCHI_KEY>
InChIKey=IANQTJSKSUMEQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.331506745897473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
118.041864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzofuran

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1323692166666666

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
118.1326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3767065811362973

> <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>
benzofuran

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzofuran

$$$$