Mrv1909 09152014342D          

 40 42  0  0  0  0            999 V2000
   -0.1282   -0.6484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9433   -0.9006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9433   -1.7306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6567   -2.1285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6567   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.1236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3654   -1.7159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3654   -0.8764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6325   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -2.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -3.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -1.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -2.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -1.3278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1386   -1.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -2.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    0.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    2.0583    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    3.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    2.7122    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9696    2.3999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9544    2.9305    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.0528    4.1880    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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
 11  2  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 18  7  2  0  0  0  0
  8 19  1  1  0  0  0
  4 20  1  1  0  0  0
  3 21  1  6  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  1  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 26  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
  2 30  1  1  0  0  0
  1 31  1  1  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  2  1  1  0  0  0  0
M  CHG  4  37  -1  38  -1  39   1  40   1
M  END
> <DATABASE_ID>
DB15835

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H33O9P.2Na/c1-21(2)32-19-10-16-15-6-5-13-9-14(25)7-8-22(13,3)20(15)17(26)11-23(16,4)24(19,33-21)18(27)12-31-34(28,29)30;;/h7-9,15-17,19-20,26H,5-6,10-12H2,1-4H3,(H2,28,29,30);;/q;2*+1/p-2/t15-,16-,17-,19+,20+,22-,23-,24+;;/m0../s1

> <INCHI_KEY>
IHTZFPUWMRSEMG-PXQDNWDYSA-L

> <FORMULA>
C24H31Na2O9P

> <MOLECULAR_WEIGHT>
540.456

> <EXACT_MASS>
540.15010814

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9264912366063733

> <JCHEM_AVERAGE_POLARIZABILITY>
48.69078303912733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-(phosphonatooxy)acetyl]-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.7769449016666654

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2005184757071214

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.170403423079535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514154622748755

> <JCHEM_POLAR_SURFACE_AREA>
145.25000000000003

> <JCHEM_REFRACTIVITY>
120.6913

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desonide sodium phosphate

$$$$