Mrv1909 01142023092D          

 24 24  0  0  0  0            999 V2000
    0.5786   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2932    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1357    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0076    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8502    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0076   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    1.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.2557    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  1  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  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  6  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  6  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
M  END
> <DATABASE_ID>
DB04227

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
VJTPBNUXDULDQD-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>
-0.006023294072837859

> <JCHEM_AVERAGE_POLARIZABILITY>
27.1727799889317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-6.05835808991694

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.662301939811583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1696735293952503

> <JCHEM_PKA_STRONGEST_BASIC>
9.208173714906875

> <JCHEM_POLAR_SURFACE_AREA>
162.34000000000003

> <JCHEM_REFRACTIVITY>
65.76820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olcegepant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04227

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Amino-2-deoxy-2,3-dehydro-n-acetyl-neuraminic acid

> <SYNONYMS>
(6R)-5-Acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,6-anhydro-3,5-dideoxy-L-threo-hex-2-enonic acid

$$$$