Mrv1718007061818312D          

 23 23  0  0  0  0            999 V2000
    1.6725   -1.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057    0.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6187   -0.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    1.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    1.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -0.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    0.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -1.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -1.1827    0.0000 N   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
  2 13  2  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14486

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CN=CC=C1.[H]C(O)(CO)[C@@]1([H])OC(=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/t;2-,5+/m.0/s1

> <INCHI_KEY>
JMORAWFVNMGOKQ-MGMRMFRLSA-N

> <FORMULA>
C12H14N2O7

> <MOLECULAR_WEIGHT>
298.251

> <EXACT_MASS>
298.080100799

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
15.02716201164992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.9135588756666668

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.194691755527732

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359917400580226

> <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

> <ALOGPS_SOLUBILITY>
2.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxy-5H-furan-2-one; nicotinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14486

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002426

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Niacinamide ascorbate

> <SYNONYMS>
Ascorbic acid nicotinamide complex; Niacinamide ascorbate; Nicotinamide-ascorbic acid complex

> <PRODUCTS>
Daily Balance Tab; Multiple Vitamins With Iron Tablets; Nutrifer Plus Tablets; Paramettes Adults; Se-Natal; Se-Natal One; Stress B Complex With C and E Tab; Stress B Complex With C, E and Iron Tab; Stress B Complex With C,e, Zinc and Copper; Stress B-complex Plus Iron With Vitamins C&e

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