Mrv1652306031608482D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045076

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=NC=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H

> <INCHI_KEY>
JIHQDMXYYFUGFV-UHFFFAOYSA-N

> <FORMULA>
C3H3N3

> <MOLECULAR_WEIGHT>
81.078

> <EXACT_MASS>
81.032697109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.003544066624617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-triazine

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.144267983

> <ALOGPS_LOGS>
0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.179294988156286

> <JCHEM_POLAR_SURFACE_AREA>
38.67

> <JCHEM_REFRACTIVITY>
22.5216

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-triazine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Triazine derivative

> <CAS>
290-87-9

$$$$