Mrv1902 04081922382D          

 22 22  0  0  0  0            999 V2000
    0.7145    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4290    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  1  0  0  0
  2  3  1  0  0  0  0
  3 19  1  1  0  0  0
  3  4  1  0  0  0  0
  4  7  1  6  0  0  0
  4  5  1  0  0  0  0
 17  1  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 17 18  1  6  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03721

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1

> <INCHI_KEY>
SQVRNKJHWKZAKO-YRMXFSIDSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.2699

> <EXACT_MASS>
309.105981211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.19107319495126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5639375190000004

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.10700253474434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9966581465692994

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3430861642982177

> <JCHEM_POLAR_SURFACE_AREA>
176.77999999999997

> <JCHEM_REFRACTIVITY>
63.7814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetyl-2-({5-[(2-aminoethyl)amino]pyridin-2-yl}amino)-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03721

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02292; EXPT02908; EXPT02909; DB01894; DB02344

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-acetyl-alpha-neuraminic acid

> <SYNONYMS>
N-Acetyl-alpha-D-neuraminic acid; O-sialic acid; α-Neu5Ac

$$$$