D2G
  Mrv0541 02241213322D          

 14 15  0  0  0  0            999 V2000
    0.8523    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    2.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -1.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -2.2414    0.0000 C   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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07617

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CC=C(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3

> <INCHI_KEY>
MDGMPFRIYUFRRX-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O

> <MOLECULAR_WEIGHT>
188.2258

> <EXACT_MASS>
188.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9805847325285423

> <JCHEM_AVERAGE_POLARIZABILITY>
21.029148735675083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.9413953483333334

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.672579094327938

> <JCHEM_POLAR_SURFACE_AREA>
38.06

> <JCHEM_REFRACTIVITY>
54.5537

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE

$$$$