9IP
  Mrv0541 02241213202D          

 23 25  0  0  0  0            999 V2000
    4.1914    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    2.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -4.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -2.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 23  2  0  0  0  0
  9 10  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 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07303

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CN=CC(=C1)C1=CC(CNC2=CC=CN=C2N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)

> <INCHI_KEY>
PGAWZMRRCVSRIM-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O

> <MOLECULAR_WEIGHT>
306.3617

> <EXACT_MASS>
306.148061218

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9319283457070289

> <JCHEM_AVERAGE_POLARIZABILITY>
33.79050021366587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.990237879

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.119792285402113

> <JCHEM_POLAR_SURFACE_AREA>
73.06

> <JCHEM_REFRACTIVITY>
93.16390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE

$$$$