8IP
  Mrv0541 02241213192D          

 21 23  0  0  0  0            999 V2000
    4.4306    0.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -0.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -1.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.4110    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 15  1  0  0  0  0
 10 11  2  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 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07284

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)

> <INCHI_KEY>
NQSBHBFOOVYRNM-UHFFFAOYSA-N

> <FORMULA>
C17H16N4

> <MOLECULAR_WEIGHT>
276.3357

> <EXACT_MASS>
276.137496532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9345904135053478

> <JCHEM_AVERAGE_POLARIZABILITY>
30.704171060459316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.1479091446666665

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.120676282307984

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
86.7007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07284

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE

$$$$