Mrv1572004221604512D          

 41 40  0  0  1  0            999 V2000
   -0.3215    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -3.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.6706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3930    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    2.9081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366    2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510    1.8671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8510    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.8671    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4221   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    3.7331    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366    1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 11  1  1  6  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 23  1  0  0  0  0
 29 19  1  6  0  0  0
 30 24  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 25  2  0  0  0  0
 31 26  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  1  0  0  0  0
 11 40  1  1  0  0  0
 29 41  1  1  0  0  0
M  CHG  3  17  -1  35  -1  37   2
M  END
> <DATABASE_ID>
CHEM018420

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.[Ca++].[H][C@@](C)(C([O-])=O)C1=CC(OC2=CC=CC=C2)=CC=C1.[H][C@@](C)(C([O-])=O)C1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2/t2*11-;;;/m00.../s1

> <INCHI_KEY>
LZPBLUATTGKZBH-BJEMNLSMSA-L

> <FORMULA>
C30H30CaO8

> <MOLECULAR_WEIGHT>
558.64

> <EXACT_MASS>
558.1566588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
24.875059755910513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((2S)-2-(3-phenoxyphenyl)propanoate) dihydrate

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
3.6542675666666664

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.958974418018876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6911234488653046

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
79.01800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis((2S)-2-(3-phenoxyphenyl)propanoate) dihydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenoprofen calcium

> <CAS>
53746-45-5

$$$$