AT6
  Mrv0541 02241213242D          

 21 22  0  0  0  0            999 V2000
   -2.4810    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    1.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    1.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -1.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    2.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  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 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07389

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(N)=NC(CCNC(=O)C2=CC=C(C=C2)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)

> <INCHI_KEY>
QINCZVSBLITNRD-UHFFFAOYSA-N

> <FORMULA>
C16H16N4O

> <MOLECULAR_WEIGHT>
280.3244

> <EXACT_MASS>
280.132411154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5402301870098213

> <JCHEM_AVERAGE_POLARIZABILITY>
30.826369461427298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.007896646666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.540197271731296

> <JCHEM_PKA_STRONGEST_BASIC>
7.070038413356968

> <JCHEM_POLAR_SURFACE_AREA>
91.8

> <JCHEM_REFRACTIVITY>
82.4427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07389

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE

$$$$