3IP
  Mrv0541 02231216092D          

 15 16  0  0  0  0            999 V2000
    1.7338    0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02352

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=CC=C1OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

> <INCHI_KEY>
NMCBWICNRJLKKM-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O

> <MOLECULAR_WEIGHT>
200.2365

> <EXACT_MASS>
200.094963016

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7731077923183161

> <JCHEM_AVERAGE_POLARIZABILITY>
21.540928484670037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(benzyloxy)pyridin-2-amine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.0879068166666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.532420469782286

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
59.99080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02352

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(Benzyloxy)Pyridin-2-Amine

$$$$