Mrv1572001251621242D          

 37 40  0  0  1  0            999 V2000
   14.4811  -11.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1955  -12.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9101  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9101  -11.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1955  -11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -12.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3390  -12.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390  -11.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6245  -11.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0534  -11.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0534  -10.3756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3390   -9.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -10.3756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8381  -11.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3230  -10.7881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8381  -10.1207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7667  -12.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9101  -10.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9112   -9.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0534   -9.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390  -10.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -12.0256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0534  -12.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6245  -13.6756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6350   -9.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1324  -10.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8381   -9.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5526   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1237   -8.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2671   -9.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9815   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9815   -8.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6960   -9.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6960  -10.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4105   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2794   -9.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
  9 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
  7 25  1  6  0  0  0
 17 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001004

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1

> <INCHI_KEY>
JWRMHDSINXPDHB-OJAGFMMFSA-N

> <FORMULA>
C27H36F2O6

> <MOLECULAR_WEIGHT>
494.576

> <EXACT_MASS>
494.247995205

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.91294125992518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.5825122243333354

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58624084408395

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.435034568504364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935068661144365

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
125.17019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumethasone pivalate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001004

> <NAME>
Flumethasone pivalate

> <DRUG_DRUGBANK_ID>
DB00663

> <DRUG_NAME>
Flumethasone

> <CAS_NUMBER>
2002-29-1

> <UNII>
0DV09X6F21

$$$$