Mrv0541 02241220122D          

 21 21  0  0  0  0            999 V2000
   -4.1695   -1.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373   -0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -1.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -0.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019825

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=O)C1=CC=CN=C1.OCC(O)C1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O.C6H8O6/c7-6(9)5-2-1-3-8-4-5;7-1-2(8)5-3(9)4(10)6(11)12-5/h1-4H,(H2,7,9);2,5,7-10H,1H2

> <INCHI_KEY>
JMORAWFVNMGOKQ-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O7

> <MOLECULAR_WEIGHT>
298.2488

> <EXACT_MASS>
298.080100812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.03618939131739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one; pyridine-3-carboxamide

> <JCHEM_LOGP>
-1.9135588756666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.197701448341187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359917442787388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
37.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
C-level; nicotinamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019825

> <GENERIC_NAME>
Nicotinamide ascorbate

$$$$