Mrv1652303192001423D          

  7  7  0  0  0  0            999 V2000
    1.9959   -0.0734   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.0214   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -0.8156   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    1.5224    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.0849   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    0.4310    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    1.3082    0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000540

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=NC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3

> <INCHI_KEY>
LVILGAOSPDLNRM-UHFFFAOYSA-N

> <FORMULA>
C5H6N2

> <MOLECULAR_WEIGHT>
94.117

> <EXACT_MASS>
94.053098201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.725706406971584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpyrimidine

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.181105625

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.482084210872723

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
27.3138

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylpyrimidine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000540

> <GENERIC_NAME>
4-Methylpyrimidine

$$$$