4593
  -OEChem-07252211393D

 29 31  0     0  0  0  0  0  0999 V2000
    4.7564   -0.8113   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.2541   -0.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -1.6997   -0.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.4506    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    2.7929    0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.1459    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.3436    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -1.5700   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    0.0632   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.2450    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.1599    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    0.8058    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    0.0254    1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    0.4797   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.7018   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -2.8827   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.6554   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077    0.5970   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    1.8532    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.0928   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -0.3279    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    1.7829    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    0.0095    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -2.6393   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    0.5356   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.7770   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -3.5507    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -3.3706   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.7794   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  4 18  1  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16847

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JPAWFIIYTJQOKW-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=C(C=C(C#N)C(=O)N1)C1=CN2C=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)

> <INCHI_KEY>
JPAWFIIYTJQOKW-UHFFFAOYSA-N

> <FORMULA>
C14H10N4O

> <MOLECULAR_WEIGHT>
250.261

> <EXACT_MASS>
250.085460958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07336391378191112

> <JCHEM_AVERAGE_POLARIZABILITY>
25.776818296918652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{imidazo[1,2-a]pyridin-6-yl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
0.16624044937906868

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.556024246899497

> <JCHEM_PKA_STRONGEST_BASIC>
6.258883896132954

> <JCHEM_POLAR_SURFACE_AREA>
70.19

> <JCHEM_REFRACTIVITY>
73.1734

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$