Mrv0541 02241223402D          

 14 14  0  0  0  0            999 V2000
    2.4457   -0.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -0.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -1.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    0.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004050

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C(CO)=CN=C(NC(N)=N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N5O2/c1-12-4(3-13)2-10-5(6(12)14)11-7(8)9/h2,13H,3H2,1H3,(H4,8,9,10,11)

> <INCHI_KEY>
XZOSNHNAQRVGSZ-UHFFFAOYSA-N

> <FORMULA>
C7H11N5O2

> <MOLECULAR_WEIGHT>
197.1945

> <EXACT_MASS>
197.091274621

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.002230284437665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5-(hydroxymethyl)-4-methyl-3-oxo-3,4-dihydropyrazin-2-yl]guanidine

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-2.0160535076666664

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.850495658000515

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.769486475097882

> <JCHEM_PKA_STRONGEST_BASIC>
9.117350933941978

> <JCHEM_POLAR_SURFACE_AREA>
114.80000000000001

> <JCHEM_REFRACTIVITY>
60.438300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(hydroxymethyl)-4-methyl-3-oxopyrazin-2-yl]guanidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004050

> <GENERIC_NAME>
Stizolamine

$$$$