Mrv1572004251603242D          

 23 23  0  0  1  0            999 V2000
    0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    0.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3848   -0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    0.1045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4647   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    1.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -0.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197   -0.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    0.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  1  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 11 17  1  6  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  6  0  0  0
 14 23  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM006879

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)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>
14.918296903123064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one; pyridine-3-carboximidic acid

> <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>
11.18187353605006

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359916949362066

> <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>
vitamin B 3; vitamin C

> <JCHEM_VEBER_RULE>
0

> <NAME>
NICOTINAMIDE-ASCORBIC ACID COMPLEX

> <CAS>
1987-71-9

> <SYNONYMS>
Nicotinamide ascorbate

$$$$