4635105
  -OEChem-12122300553D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.5998    1.0739    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -1.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    1.9187   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.0792    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.8768    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    0.3658   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -0.9437   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -2.6238   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    1.4434    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696   -0.0831    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -0.0688   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.2289   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -1.9948   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    2.7586   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01788

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=N)C(=C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3

> <INCHI_KEY>
AXFPKNUSOMMYRV-UHFFFAOYSA-N

> <FORMULA>
C6H7N3

> <MOLECULAR_WEIGHT>
121.1399

> <EXACT_MASS>
121.063997239

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9998864420308733

> <JCHEM_AVERAGE_POLARIZABILITY>
12.332794820648077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-methylidene-4,5-dihydropyrimidin-4-imine

> <JCHEM_LOGP>
-0.5714856509999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9277553673740533

> <JCHEM_POLAR_SURFACE_AREA>
48.57

> <JCHEM_REFRACTIVITY>
45.5146

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-methylidenepyrimidin-4-imine

> <JCHEM_VEBER_RULE>
0

$$$$