16750094
  Mrv0541 02241214022D          

 28 31  0  0  0  0            999 V2000
    8.3322   -0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -2.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 24  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08350

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1C1=CNC2=C1C=C(C=N2)C1=CC(=CN=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)

> <INCHI_KEY>
GYQRHHQPEMOLKH-UHFFFAOYSA-N

> <FORMULA>
C22H20N4O2

> <MOLECULAR_WEIGHT>
372.4198

> <EXACT_MASS>
372.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017947161056960947

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15404190536035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.438896894

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.583816973814194

> <JCHEM_PKA_STRONGEST_BASIC>
3.331310123036284

> <JCHEM_POLAR_SURFACE_AREA>
71.11000000000001

> <JCHEM_REFRACTIVITY>
108.39069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE

$$$$