Mrv0541 02241220472D          

 27 24  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   -3.2502    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.6450   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3628   -2.4252    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918   -2.4252    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6042   -2.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773   -3.6627    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -3.8060    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6076   -4.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -4.9002    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -5.5322    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8325   -5.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -3.6627    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -4.2947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -2.4252    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -2.5685    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6517   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  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
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  5 27  1  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4  -1   9  -1  13  -1  17  -1  21  -1
M  CHG  1  25  -1
M  END
> <DATABASE_ID>
CHEM004950

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ca++].[Ca++].[Ca++].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/3Ca.H6O18P6/c;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q3*+2;/p-6

> <INCHI_KEY>
KRSIWAJXDVVKLZ-UHFFFAOYSA-H

> <FORMULA>
Ca3O18P6

> <MOLECULAR_WEIGHT>
594.066

> <EXACT_MASS>
593.638805733

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
24.483869359377827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium hexaoxocyclohexaphosphoxane-2,4,6,8,10,12-hexakis(olate)

> <JCHEM_LOGP>
-2.5307908739999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
0.6443935375319012

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.09679965042871075

> <JCHEM_POLAR_SURFACE_AREA>
296.15999999999997

> <JCHEM_REFRACTIVITY>
58.507200000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium hexaoxocyclohexaphosphoxane-2,4,6,8,10,12-hexakis(olate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
CALCIUM HEXAMETAPHOSPHATE

> <CAS>
10102-76-8

$$$$