Mrv1909 11271921552D          

 31 28  0  0  0  0            999 V2000
    4.1268    1.8658    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -0.2108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1816    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.1983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6701    1.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -1.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    3.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    3.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1370    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    3.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    3.1052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7147    4.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    4.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6 13  2  0  0  0  0
  2  3  1  0  0  0  0
  5 14  1  6  0  0  0
  6  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 21  1  0  0  0  0
 21 28  2  0  0  0  0
 17 18  1  0  0  0  0
 20 29  1  6  0  0  0
 21 22  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  3   1   2  11  -1  26  -1
M  END
> <DATABASE_ID>
DBSALT000034

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1

> <INCHI_KEY>
FAPWYRCQGJNNSJ-UBKPKTQASA-L

> <FORMULA>
C18H32CaN2O10

> <MOLECULAR_WEIGHT>
476.536

> <EXACT_MASS>
476.1682861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
21.338005549235508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate)

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.3553751066666662

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685728183953428

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3547414254714205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632571373

> <JCHEM_POLAR_SURFACE_AREA>
109.68999999999998

> <JCHEM_REFRACTIVITY>
62.3482

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
racemiccalcium pantothenate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000034

> <NAME>
Calcium pantothenate

> <DRUG_DRUGBANK_ID>
DB01783

> <DRUG_NAME>
Pantothenic acid

> <CAS_NUMBER>
137-08-6

> <UNII>
568ET80C3D

$$$$