Mrv0541 05061311352D          

 13 14  0  0  0  0            999 V2000
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    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
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019732

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1=CC=C(O1)\C=C1\CCN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2/b8-5-

> <INCHI_KEY>
JOWOWIZUAITHGQ-YVMONPNESA-N

> <FORMULA>
C10H11NO2

> <MOLECULAR_WEIGHT>
177.1998

> <EXACT_MASS>
177.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.10986306931745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[(4Z)-3,4-dihydro-2H-pyrrol-4-ylidenemethyl]furan-2-yl}methanol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.34872319333333335

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.775043905179203

> <JCHEM_PKA_STRONGEST_BASIC>
6.389169431678977

> <JCHEM_POLAR_SURFACE_AREA>
45.730000000000004

> <JCHEM_REFRACTIVITY>
50.7981

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(3Z)-4,5-dihydropyrrol-3-ylidenemethyl]furan-2-yl}methanol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019732

> <GENERIC_NAME>
5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol

$$$$