Mrv1652303102016592D          

 47 49  0  0  0  0            999 V2000
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    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1118   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  1  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
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 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  6  0  0  0
 21  1  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  1  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
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 40 17  1  0  0  0  0
 11 41  1  6  0  0  0
 18 41  1  6  0  0  0
 12 42  1  1  0  0  0
 17 42  1  6  0  0  0
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 43 18  1  0  0  0  0
 13 44  1  1  0  0  0
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 45 30  2  0  0  0  0
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 46 32  1  0  0  0  0
 46 33  2  0  0  0  0
 46 34  2  0  0  0  0
 46 38  1  0  0  0  0
 47 35  1  0  0  0  0
 47 36  2  0  0  0  0
 47 37  2  0  0  0  0
 47 44  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096227

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@@H](O)O[C@@H]2COS(O)(=O)=O)O[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1

> <INCHI_KEY>
JAXHHZAWQAGVNS-BCMGMHEASA-N

> <FORMULA>
C18H32N2O24S3

> <MOLECULAR_WEIGHT>
756.641

> <EXACT_MASS>
756.050712032

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.4314131498345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-11.061490113111033

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9789542628608858

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5200013392737493

> <JCHEM_PKA_STRONGEST_BASIC>
8.041928308017436

> <JCHEM_POLAR_SURFACE_AREA>
424.4500000000001

> <JCHEM_REFRACTIVITY>
134.20009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-[(sulfooxy)methyl]oxan-3-yl]oxy}-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096227

> <GENERIC_NAME>
heparan sulfate alpha-D-glucosaminide

$$$$