Mrv1909 11261915092D          

 21 21  0  0  0  0            999 V2000
   -0.6880   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0274    0.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    0.4072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0274   -1.2393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4036   -1.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -2.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -2.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    0.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6880    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
  6  9  2  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03991

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

> <INCHI_KEY>
JINJZWSZQKHCIP-UFGQHTETSA-N

> <FORMULA>
C11H17NO8

> <MOLECULAR_WEIGHT>
291.2546

> <EXACT_MASS>
291.095416525

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.095569049648383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-3.688151996333333

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.535388498685679

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3237562893998085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3610236362089199

> <JCHEM_POLAR_SURFACE_AREA>
156.55

> <JCHEM_REFRACTIVITY>
64.11070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homoarginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03991

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01111

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-deoxy-2,3-dehydro-N-acetylneuraminic acid

> <SYNONYMS>
Neu2en5Ac

$$$$