Mrv1652305221920502D          

 44 45  0  0  1  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    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
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  4  0  0  0
  8  4  1  6  0  0  0
  9  5  1  1  0  0  0
 10  6  1  6  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 14 17  1  6  0  0  0
 18 11  1  0  0  0  0
 19  7  2  0  0  0  0
 11 19  1  6  0  0  0
 20  5  1  0  0  0  0
 21  7  1  0  0  0  0
 12 22  1  1  0  0  0
 13 23  1  1  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 29  3  1  0  0  0  0
 18 29  1  1  0  0  0
 30  6  1  0  0  0  0
 16 30  1  6  0  0  0
 31 10  1  0  0  0  0
 31 14  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 15 33  1  1  0  0  0
 34 26  1  0  0  0  0
 34 27  2  0  0  0  0
 34 28  2  0  0  0  0
 34 33  1  0  0  0  0
  8 35  1  1  0  0  0
  9 36  1  6  0  0  0
 10 37  1  1  0  0  0
 11 38  1  1  0  0  0
 12 39  1  6  0  0  0
 13 40  1  1  0  0  0
 14 41  1  1  0  0  0
 15 42  1  6  0  0  0
 16 43  1  6  0  0  0
 18 44  1  6  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
FDB022153

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO14S/c1-4-8-12(22)13(23)10(31-14(8)17(24)25)6-30-16-11(19-7(2)21)18(29-3)32-9(5-20)15(16)33-34(26,27)28/h8-16,18,20,22-23H,4-6H2,1-3H3,(H,19,21)(H,24,25)(H,26,27,28)/p-1/t8-,9+,10+,11+,12-,13-,14+,15-,16+,18+/m0/s1

> <INCHI_KEY>
DYTJJIPHSVVNGF-IPUVJUKZSA-M

> <FORMULA>
(C16H24NO14S)nC2H6

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08125469470899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-4-{[(2R,3R,4S,5S,6R)-6-carboxy-5-ethyl-3,4-dihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-3-yl]ethanecarboximidate

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-3.2191106341133784

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2154128674237326

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8121542086426876

> <JCHEM_PKA_STRONGEST_BASIC>
1.1119021883258449

> <JCHEM_POLAR_SURFACE_AREA>
233.92999999999992

> <JCHEM_REFRACTIVITY>
117.97329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-heparin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022153

> <GENERIC_NAME>
Dermatan

$$$$