Mrv0541 04191212142D          

 30 33  0  0  1  0            999 V2000
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    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2136    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 21  2  1  0  0  0  0
  2 18  1  1  0  0  0
  9  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5 12  1  0  0  0  0
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  6  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
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  7  8  1  0  0  0  0
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 15 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00764

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=QLIIKPVHVRXHRI-CXSFZGCWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.81865933952365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
426.136464798

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28Cl2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13R,14R,15S,17S)-1-chloro-14-(2-chloroacetyl)-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.4996616176666673

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
427.361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.847593604044008

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.480248238614035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2978835843925607

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
110.28699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mometasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00764

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mometasone

> <SYNONYMS>
Mometason; Mometason furoat-1-Wasser; Mometasona; Mométasone; Mométasone (furoate de); Mometasone Furoate; Mometasone Furoate Hydrate; Mometasonfuroat ; Mometasoni furoas ; Mometasonum

> <BRANDS>
Asmanex; Asmanex Twisthaler; Ecural; Elocom; Elocon; Elomet; Eziwin; mometAid; Nasonex; Novasone

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