Mrv0541 05061305042D          

 11 12  0  0  0  0            999 V2000
    2.4454    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002022

> <DATABASE_NAME>
foodb

> <SMILES>
C(N1C=CC=C1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2

> <INCHI_KEY>
BTBFUBUCCJKJOZ-UHFFFAOYSA-N

> <FORMULA>
C9H9NO

> <MOLECULAR_WEIGHT>
147.1739

> <EXACT_MASS>
147.068413915

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.626145047573047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-ylmethyl)-1H-pyrrole

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.0615257556666666

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8338786045983

> <JCHEM_POLAR_SURFACE_AREA>
18.07

> <JCHEM_REFRACTIVITY>
42.717000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-ylmethyl)pyrrole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002022

> <GENERIC_NAME>
1-(2-Furanylmethyl)-1H-pyrrole

$$$$