445779
  -OEChem-10051719543D

 18 18  0     0  0  0  0  0  0999 V2000
    0.6395   -1.1009    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    1.2553   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -1.8394   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -0.7819    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -0.0489    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    1.5020   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.8612    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -0.3616    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.5552   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826    0.4619   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    0.4618    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    1.9456    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -1.3654   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.3541   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -0.3098    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -1.8818    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -1.8817   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  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
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02372

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)

> <INCHI_KEY>
UXKNAXNFIYFMIB-UHFFFAOYSA-N

> <FORMULA>
C6H9N3

> <MOLECULAR_WEIGHT>
123.1558

> <EXACT_MASS>
123.079647303

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6893079569990017

> <JCHEM_AVERAGE_POLARIZABILITY>
13.282095426038646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethylpyrimidin-4-amine

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.9001918083333335

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.347489944882918

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
37.4018

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$