Mrv2304 12142316412D          

 22 23  0  0  1  0            999 V2000
    0.4095   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    1.0730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8249    1.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6499    1.7826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0595    1.0730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8845    1.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    1.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4096   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -0.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6499    0.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0595    1.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845   -0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04164

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1OC(=C)[C@@H](N[C@H]2C=C(C=O)C(=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2-3,6-7,9-14,17-21H,1H2/t6-,7+,9-,10-,11-,12+,13-/m0/s1

> <INCHI_KEY>
ZGWNRGISVMYHTF-KKXLKBQTSA-N

> <FORMULA>
C13H17NO8

> <MOLECULAR_WEIGHT>
315.276

> <EXACT_MASS>
315.095416525

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005594766679264

> <JCHEM_AVERAGE_POLARIZABILITY>
28.45596406182913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R)-4,5-dihydroxy-6-oxo-3-{[(3S,4S,5R,6S)-4,5,6-trihydroxy-2-methylideneoxan-3-yl]amino}cyclohex-1-ene-1-carbaldehyde

> <JCHEM_LOGP>
-3.1880438726666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.265365554380908

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.218887825610896

> <JCHEM_PKA_STRONGEST_BASIC>
5.439376231740766

> <JCHEM_POLAR_SURFACE_AREA>
156.55

> <JCHEM_REFRACTIVITY>
71.44519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R)-4,5-dihydroxy-6-oxo-3-{[(3S,4S,5R,6S)-4,5,6-trihydroxy-2-methylideneoxan-3-yl]amino}cyclohex-1-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04164

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-Dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo-2-cyclohexen-1-yl]amino}-α-D-xylo-hex-5-enopyranose

> <SYNONYMS>
1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose; 4,6-Dideoxy-4-{[(1s,5r,6s)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-d-xylo-hex-5-enopyranose

$$$$