Mrv0541 05041404592D          

 39 40  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3974   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -4.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -4.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  1  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  6  0  0  0
 14  2  1  0  0  0  0
  3 15  1  1  0  0  0
  7 16  1  1  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 11 19  1  6  0  0  0
 26  5  1  0  0  0  0
 26 11  1  0  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
  9 28  1  6  0  0  0
 12 28  1  1  0  0  0
  8 29  1  6  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  2  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 31 24  2  0  0  0  0
 31 25  2  0  0  0  0
 31 29  1  0  0  0  0
  3 32  1  6  0  0  0
  5 33  1  6  0  0  0
  6 34  1  1  0  0  0
  7 35  1  6  0  0  0
  8 36  1  1  0  0  0
  9 37  1  1  0  0  0
 11 38  1  1  0  0  0
 12 39  1  6  0  0  0
M  CHG  3  18  -1  20  -1  23  -1
M  END
> <DATABASE_ID>
DB02353

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1

> <INCHI_KEY>
GSYQGRODWXMUOO-GYBHJADLSA-K

> <FORMULA>
C12H16NO16S2

> <MOLECULAR_WEIGHT>
494.383

> <EXACT_MASS>
493.991049849

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0156769808585295

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31835591309641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-2-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy}-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-7.548739040697495

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.3437856916701119

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.131090546053532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813189426971407

> <JCHEM_POLAR_SURFACE_AREA>
284.40000000000003

> <JCHEM_REFRACTIVITY>
99.09219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02353

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heparin Disaccharide Iii-S

$$$$