Mrv1652303102016592D          

 27 28  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 14 16  1  6  0  0  0
 18  1  1  0  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 15 19  1  6  0  0  0
 20 10  1  0  0  0  0
 11 21  1  6  0  0  0
 12 22  1  1  0  0  0
 13 23  1  1  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
FDB034585

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15+/m0/s1

> <INCHI_KEY>
VSVYJUYJFLYYSI-UKOUFMKDSA-O

> <FORMULA>
C16H24N3O8

> <MOLECULAR_WEIGHT>
386.3771

> <EXACT_MASS>
386.156339759

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55235863804371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-5.729768971861792

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.704968547439012

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7073893872848984

> <JCHEM_PKA_STRONGEST_BASIC>
3.5069232418432534

> <JCHEM_POLAR_SURFACE_AREA>
163.99999999999997

> <JCHEM_REFRACTIVITY>
91.66359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB034585

> <GENERIC_NAME>
NNAL-N-glucuronide

$$$$