Mrv1909 11191922352D          

 21 21  0  0  0  0            999 V2000
   -0.3571    0.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0718    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    0.6184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3573   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5008   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  6  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  5 10  1  1  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
  7 12  1  0  0  0  0
  1 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02397

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1

> <INCHI_KEY>
REDMNGDGDYFZRE-WKWISIMFSA-N

> <FORMULA>
C11H20N2O8

> <MOLECULAR_WEIGHT>
308.2851

> <EXACT_MASS>
308.121965626

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.888031155424745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-5.946676476528275

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23157525981552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8036205607305729

> <JCHEM_PKA_STRONGEST_BASIC>
8.81889668490172

> <JCHEM_POLAR_SURFACE_AREA>
171.57000000000002

> <JCHEM_REFRACTIVITY>
65.55560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02397

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-(N-acetyl-alpha-D-galactosaminyl)-L-serine

> <SYNONYMS>
Tn Antigen; α-D-GalNAc-Ser

$$$$