
  Mrv0541 02231218472D          

 18 19  0  0  1  0            999 V2000
   26.8632  -18.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9826  -17.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4281  -19.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8127  -19.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3871  -15.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5306  -16.7027    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.1016  -14.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1981  -18.0126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9431  -18.7972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5306  -17.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1181  -18.7972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6332  -19.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8162  -16.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2451  -16.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8162  -15.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2451  -15.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5306  -15.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1016  -15.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  6  0  0  0
  9  3  1  6  0  0  0
  4 12  1  0  0  0  0
  5 18  2  0  0  0  0
 10  6  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
M2MDB000194

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
JLEBZPBDRKPWTD-TURQNECASA-O

> <FORMULA>
C11H15N2O5

> <MOLECULAR_WEIGHT>
255.2472

> <EXACT_MASS>
255.0980966

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.73163612542652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-6.120781883805078

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.99074465086855

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39091800533834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.233415480172619

> <JCHEM_POLAR_SURFACE_AREA>
116.89

> <JCHEM_REFRACTIVITY>
60.83450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide ribose

> <JCHEM_VEBER_RULE>
0

$$$$
