Mrv0541 02241201492D          

 18 19  0  0  1  0            999 V2000
   12.2596   -5.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0226   -4.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911   -5.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065   -6.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7440   -4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124   -4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302   -5.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1795   -6.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4900   -7.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7440   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1521   -5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6960   -7.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0226   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4540   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9821   -4.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1679   -3.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4691   -2.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011648

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
MAKBMGXNXXXBFE-TURQNECASA-N

> <FORMULA>
C11H16N2O5

> <MOLECULAR_WEIGHT>
256.2551

> <EXACT_MASS>
256.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.924657413187198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-2.091022263

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.93250853693095

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.558402582027185

> <JCHEM_PKA_STRONGEST_BASIC>
3.8875677369836095

> <JCHEM_POLAR_SURFACE_AREA>
116.25

> <JCHEM_REFRACTIVITY>
61.837300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reduced nicotinamide riboside

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011648

> <GENERIC_NAME>
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide

$$$$