8AP
  Mrv0541 02241213192D          

 15 16  0  0  0  0            999 V2000
    2.3450   -0.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -1.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -0.0326    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  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07281

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=CC=C1NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)

> <INCHI_KEY>
MUKAGFLFIMVSQN-UHFFFAOYSA-N

> <FORMULA>
C12H13N3

> <MOLECULAR_WEIGHT>
199.2517

> <EXACT_MASS>
199.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9293483046941428

> <JCHEM_AVERAGE_POLARIZABILITY>
22.095514746063788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-benzylpyridine-2,3-diamine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7183562096666667

> <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>
7.119055924775714

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
63.72140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-BENZYLPYRIDINE-2,3-DIAMINE

$$$$