D1G
  Mrv0541 02241213322D          

 15 16  0  0  0  0            999 V2000
    0.3888    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    2.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.6128    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
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07609

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC1=CC=C(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3

> <INCHI_KEY>
PJHSLLRNPASXIS-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O

> <MOLECULAR_WEIGHT>
202.2524

> <EXACT_MASS>
202.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.946460614499849

> <JCHEM_AVERAGE_POLARIZABILITY>
22.77437799258586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.324443285666667

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.235970680987677

> <JCHEM_POLAR_SURFACE_AREA>
29.270000000000003

> <JCHEM_REFRACTIVITY>
59.848400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07609

> <DRUG_GROUPS>
experimental

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

$$$$