Mrv1909 04252315142D          

 38 39  0  0  1  0            999 V2000
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   -4.0145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5395    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5230   -0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  4  1  0  0  0  0
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  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
  7 24  1  0  0  0  0
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 26 28  1  0  0  0  0
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  2 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 33 31  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37  2  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB17689

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O[C@@H](C=O)[C@@H](O[C@@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)CO)O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO15/c1-6-12(27)16(31)17(32)20(33-6)35-10(5-24)18(13(28)8(26)3-22)36-19-11(21-7(2)25)15(30)14(29)9(4-23)34-19/h5-6,8-20,22-23,26-32H,3-4H2,1-2H3,(H,21,25)/t6-,8+,9+,10-,11+,12+,13-,14-,15+,16+,17-,18+,19+,20-/m0/s1

> <INCHI_KEY>
FLZWAAFMRTZQGV-ULZIYQADSA-N

> <FORMULA>
C20H35NO15

> <MOLECULAR_WEIGHT>
529.492

> <EXACT_MASS>
529.200669431

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.914389766561554

> <JCHEM_AVERAGE_POLARIZABILITY>
49.260223918337246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_LOGP>
-6.351157081333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
265.15999999999997

> <JCHEM_REFRACTIVITY>
111.7298

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
α-trisaccharide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17689

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Trisaccharide A

> <SYNONYMS>
3-o-(2-acetamido-2-deoxy-.alpha.-d-galactopyranosyl)-2-o-(.alpha.-l-fucopyranosyl)-d-galactose; A trisaccharide; A-trisaccharide; Bg-a trisaccharide; Blood-group a trisaccharide

$$$$