Mrv1652306231722442D          

 39 36  0  0  1  0            999 V2000
   -4.3583   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    0.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.2888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6430    0.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3575   -0.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0720    0.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7864   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    0.1238    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0720    0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159    0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4304   -0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1449    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8593   -0.2605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5738    0.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2883   -0.2605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0028    0.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7172   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4317    0.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7172   -1.0855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0028    0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2883   -1.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738    0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8593   -1.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    0.5363    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 10 18  1  1  0  0  0
  9 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  1  0  0  0
 30 36  1  1  0  0  0
 29 37  1  1  0  0  0
 28 38  1  6  0  0  0
M  CHG  3  15  -1  34  -1  39   2
M  END
> <DATABASE_ID>
DB13590

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.CN(C)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C10H19NO8.Ca/c2*1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18;/h2*5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18);/q;;+2/p-2/t2*5-,7-,8+,9-;/m11./s1

> <INCHI_KEY>
JWLAOERSRUNGEF-JQVJEGKNSA-L

> <FORMULA>
C20H36CaN2O16

> <MOLECULAR_WEIGHT>
600.584

> <EXACT_MASS>
600.169074

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
25.985238429691442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((2R,3S,4R,5R)-6-{[2-(dimethylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoate)

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-5.765952108398438

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.591257772120358

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9789648081402085

> <JCHEM_PKA_STRONGEST_BASIC>
6.577394930394871

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
71.68860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis((2R,3S,4R,5R)-6-{[2-(dimethylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Calcium pangamate

$$$$