D3G
  Mrv0541 02241213322D          

 13 14  0  0  0  0            999 V2000
   -0.6908    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    2.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  5  6  1  0  0  0  0
  6  7  1  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
M  END
> <DATABASE_ID>
DB07621

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2

> <INCHI_KEY>
LENAVORGWBTPJR-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O

> <MOLECULAR_WEIGHT>
174.1992

> <EXACT_MASS>
174.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8781760681178445

> <JCHEM_AVERAGE_POLARIZABILITY>
18.830677526981606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-(pyridin-3-yl)furan-2-yl]methanamine

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.5088149546666667

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.852242086150822

> <JCHEM_POLAR_SURFACE_AREA>
52.05

> <JCHEM_REFRACTIVITY>
49.7791

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07621

> <DRUG_GROUPS>
experimental

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

$$$$