Mrv1909 12041922272D          

 25 25  0  0  0  0            999 V2000
    0.3572    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -0.0957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    1.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -0.0957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6592    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4842    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.2343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -1.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 13  2  1  6  0  0  0
 15  3  1  6  0  0  0
 17  4  1  1  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  2  0  0  0  0
 10  9  1  1  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  1  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01716

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1

> <INCHI_KEY>
IUGVDRFIVSPVGO-KXEMTNKZSA-N

> <FORMULA>
C14H23NO8

> <MOLECULAR_WEIGHT>
333.3343

> <EXACT_MASS>
333.142366717

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31802388635124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(prop-2-en-1-yl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.6409171173333332

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.70156570252831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6834366487394052

> <JCHEM_PKA_STRONGEST_BASIC>
-1.342501794755163

> <JCHEM_POLAR_SURFACE_AREA>
156.55

> <JCHEM_REFRACTIVITY>
76.53500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01716

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00972

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-propenyl-N-acetyl-neuramic acid

$$$$