Mrv1572004041622392D          

 39 38  0  0  0  0            999 V2000
   -3.0862    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    3.5062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8007   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    3.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    2.4798    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6573    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    4.3312    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.7478   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -4.3312    0.0000 O   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  0  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  0  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
M  CHG  3  17  -1  35  -1  37   2
M  END
> <DATABASE_ID>
DBSALT001038

> <DATABASE_NAME>
drugbank

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

> <INCHI_KEY>
LZPBLUATTGKZBH-UHFFFAOYSA-L

> <FORMULA>
C30H30CaO8

> <MOLECULAR_WEIGHT>
558.64

> <EXACT_MASS>
558.1566588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
24.936248648002717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(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(fenoprofen(1-)) dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001038

> <NAME>
Fenoprofen calcium

> <DRUG_DRUGBANK_ID>
DB00573

> <DRUG_NAME>
Fenoprofen

> <CAS_NUMBER>
53746-45-5

> <UNII>
0X2CW1QABJ

$$$$