Mrv1909 01152019302D          

 21 21  0  0  0  0            999 V2000
   -0.3572   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    1.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -0.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -0.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  6  0  0  0
 14  3  1  1  0  0  0
  4 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
 11  8  1  1  0  0  0
  8 18  1  0  0  0  0
 13  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03321

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

> <INCHI_KEY>
NKENBBIXEGPQLS-UFGQHTETSA-N

> <FORMULA>
C11H18N2O7

> <MOLECULAR_WEIGHT>
290.2698

> <EXACT_MASS>
290.11140094

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03484339244024082

> <JCHEM_AVERAGE_POLARIZABILITY>
27.173628924472684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-amino-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-6.0592143199085875

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.765998549935091

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1118593236861

> <JCHEM_PKA_STRONGEST_BASIC>
8.439435399764442

> <JCHEM_POLAR_SURFACE_AREA>
162.34000000000003

> <JCHEM_REFRACTIVITY>
65.76820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03321

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Des(carbamimidoyl) zanamivir

> <SYNONYMS>
4-AM-DANA; 4-Amino-2-deoxy-2,3-dehydro-N-neuraminic acid; 4-amino-4-deoxy-Neu5Ac2en

$$$$