Mrv0541 02241221292D          

 14 12  0  0  0  0            999 V2000
    0.1375   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    1.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    0.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004486

> <DATABASE_NAME>
foodb

> <SMILES>
OS(O)(=O)=O.CC(C)=CCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3.H2O4S/c1-5(2)3-4-9-6(7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4)

> <INCHI_KEY>
IMNZDWZLEPDBAP-UHFFFAOYSA-N

> <FORMULA>
C6H15N3O4S

> <MOLECULAR_WEIGHT>
225.266

> <EXACT_MASS>
225.078326673

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.939044204319316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-methylbut-2-en-1-yl)guanidine; sulfuric acid

> <JCHEM_LOGP>
0.3480831403333339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.964564131325893

> <JCHEM_POLAR_SURFACE_AREA>
64.39999999999999

> <JCHEM_REFRACTIVITY>
39.4588

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3-methyl-2-butenyl)-guanidine; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004486

> <GENERIC_NAME>
Galegine

$$$$