Mrv0541 02241221062D          

 19 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.6500    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.3534   -3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -4.9203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -4.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -4.3802    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4530   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -6.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -4.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -4.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -5.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -5.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  5   1   2   2   2   3  -1   4  -1  11  -1
M  END
> <DATABASE_ID>
CHEM004962

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO5.2Ca.2ClH/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;;2*1H/q;2*+2;;/p-3

> <INCHI_KEY>
QGWZUKRMHMQGMZ-UHFFFAOYSA-K

> <FORMULA>
C9H16Ca2Cl2NO5

> <MOLECULAR_WEIGHT>
369.289

> <EXACT_MASS>
367.965735351

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.56174415913916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicalcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate dichloride

> <JCHEM_LOGP>
-1.3553751066666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685728183953426

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3547414254714205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632571373

> <JCHEM_POLAR_SURFACE_AREA>
109.69

> <JCHEM_REFRACTIVITY>
62.3482

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dicalcium pantothenate dichloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
CALCIUM PANTOTHENATE, CALCIUM CHLORIDE DOUBLE SALT

> <CAS>
6363-38-8

$$$$