Mrv0541 05041404582D          

 43 44  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
   -0.7145   -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
   -0.8250   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    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
    0.0000   -4.1250    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
   -0.0000   -4.9500    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
  3 14  1  1  0  0  0
  7 15  1  1  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 11 18  1  6  0  0  0
 28  2  1  0  0  0  0
 29  5  1  0  0  0  0
 29 11  1  0  0  0  0
 30  4  1  0  0  0  0
 30 12  1  0  0  0  0
  9 31  1  6  0  0  0
 12 31  1  1  0  0  0
  8 32  1  6  0  0  0
 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  2  0  0  0  0
 33 21  2  0  0  0  0
 34 22  1  0  0  0  0
 34 23  2  0  0  0  0
 34 24  2  0  0  0  0
 34 28  1  0  0  0  0
 35 25  1  0  0  0  0
 35 26  2  0  0  0  0
 35 27  2  0  0  0  0
 35 32  1  0  0  0  0
  3 36  1  6  0  0  0
  5 37  1  6  0  0  0
  6 38  1  1  0  0  0
  7 39  1  6  0  0  0
  8 40  1  1  0  0  0
  9 41  1  1  0  0  0
 11 42  1  1  0  0  0
 12 43  1  6  0  0  0
M  CHG  4  17  -1  19  -1  22  -1  25  -1
M  END
> <DATABASE_ID>
DB02322

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)O[C@]([H])(COS([O-])(=O)=O)[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/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1

> <INCHI_KEY>
LRPGJWKAYQRIAQ-GYBHJADLSA-J

> <FORMULA>
C12H15NO19S3

> <MOLECULAR_WEIGHT>
573.438

> <EXACT_MASS>
572.940039373

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.015689672888571

> <JCHEM_AVERAGE_POLARIZABILITY>
45.4359284450373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-9.686356356675912

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.0145016591203904

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.549781056136035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.48899047774846

> <JCHEM_POLAR_SURFACE_AREA>
330.6000000000001

> <JCHEM_REFRACTIVITY>
107.96229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02322

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heparin Disaccharide I-S

$$$$