Mrv0541 08221314522D          

 17 16  0  0  0  0            999 V2000
   -0.4011    2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -1.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -1.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.0673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3338   -0.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -2.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
M  CHG  2  14  -1  17   1
M  END
> <DATABASE_ID>
FDB001083

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].CCCC(C)C1(CC)C(O)=NC(=O)N=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1

> <INCHI_KEY>
QGMRQYFBGABWDR-UHFFFAOYSA-M

> <FORMULA>
C11H17N2NaO3

> <MOLECULAR_WEIGHT>
248.254

> <EXACT_MASS>
248.113687095

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.827140491907613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)-2,5-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.6282528553333337

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.062877695474928

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.74036738488091

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9856123745231167

> <JCHEM_POLAR_SURFACE_AREA>
85.08000000000001

> <JCHEM_REFRACTIVITY>
69.1966

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)pyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001083

> <GENERIC_NAME>
Bromelains

$$$$