Mrv1909 02082115272D          

 41 38  0  0  0  0            999 V2000
    5.7619   -0.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0479   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2023   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -0.1649    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.7619   -0.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0479   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2023   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  2  0  0  0  0
 25 26  1  0  0  0  0
 31 33  2  0  0  0  0
 22 23  1  0  0  0  0
 33 34  1  0  0  0  0
 26 27  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 28  1  0  0  0  0
 36 37  1  0  0  0  0
 23 24  1  0  0  0  0
 37 38  1  0  0  0  0
 28 29  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 30  1  0  0  0  0
 40 41  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  3   1  -1  21   2  22  -1
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  5  16  17  18  19  20
M  SDI   1  4   -7.6148   -1.0325   -7.6148    1.0325
M  SDI   1  4    6.1744    1.0325    6.1744   -1.0325
M  SMT   1 2
M  END
> <DATABASE_ID>
DBSALT003147

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].CCCCCCCC\C=C/CCCCCCCC([O-])=O.CCCCCCCC\C=C/CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C18H34O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;

> <INCHI_KEY>
ZCZLQYAECBEUBH-CVBJKYQLSA-L

> <FORMULA>
C54H99CaO6

> <MOLECULAR_WEIGHT>
884.459

> <EXACT_MASS>
883.7073054

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <DRUGBANK_ID>
DBSALT003147

> <NAME>
Calcium oleate

> <DRUG_DRUGBANK_ID>
DB04224

> <DRUG_NAME>
Oleic Acid

> <CAS_NUMBER>
142-17-6

> <UNII>
4K5QQP44TZ

$$$$