Nicotinamide ribotide.mol
  Mrv1652305271900232D          

 22 23  0  0  0  0            999 V2000
    1.6154    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.0870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0342   -0.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0342   -1.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7017   -1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -1.6518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0053   -2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.9844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2496   -0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -1.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -1.6988    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    2.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 20  1  0  0  0  0
M  CHG  2   6   1  18  -1
M  END
> <DATABASE_ID>
YMDB00138

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
DAYLJWODMCOQEW-TURQNECASA-N

> <FORMULA>
C11H15N2O8P

> <MOLECULAR_WEIGHT>
334.2192

> <EXACT_MASS>
334.056601978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.771259171588856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-6.244347915138411

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.238873946004625

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2136795738389177

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6275786986158498

> <JCHEM_POLAR_SURFACE_AREA>
166.25000000000003

> <JCHEM_REFRACTIVITY>
70.58569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00138

> <GENERIC_NAME>
Nicotinamide ribotide

> <SYNONYMS>
3-(aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium hydroxide inner salt; 3-(aminocarbonyl)-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium inner salt; 3-(aminocarbonyl)-1-(5-O-phosphono-beta-delta-ribofuranosyl)-Pyridinium hydroxide inner salt; 3-(aminocarbonyl)-1-(5-O-phosphono-beta-delta-ribofuranosyl)-Pyridinium inner salt; 3-Carbamoyl-1-b-D-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt; 3-Carbamoyl-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt; b-D-NMN; b-NMN; beta-delta-NMN; beta-Nicotinamide D-ribonucleotide; beta-Nicotinamide mononucleotide; beta-Nicotinamide ribonucleotide; beta-NMN; Nicotinamide D-ribonucleotide; Nicotinamide mononucleotide; Nicotinamide nucleotide; Nicotinamide ribonucleoside 5'-phosphate; Nicotinamide ribonucleotide; NMN

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