Mrv1572004051602412D          

 43 48  0  0  0  0            999 V2000
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    2.7964    0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0813   -1.7624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0848   -2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -2.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -1.3504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6567   -1.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6430   -0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -0.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0685   -0.5401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0600   -1.3640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8411   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -0.2936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3338   -0.9608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1165   -0.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3413    0.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3757   -2.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -2.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6617   -0.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8487    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0235    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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 11 15  1  0  0  0  0
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  1  2  1  0  0  0  0
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 35 36  2  0  0  0  0
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 16 20  1  0  0  0  0
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 17 18  1  0  0  0  0
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  7 10  2  0  0  0  0
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  8  9  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01410

> <DATABASE_NAME>
drugbank

> <SMILES>
[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(O[C@@H](O2)C1CCCCC1)C(=O)COC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1

> <INCHI_KEY>
LUKZNWIVRBCLON-GXOBDPJESA-N

> <FORMULA>
C32H44O7

> <MOLECULAR_WEIGHT>
540.697

> <EXACT_MASS>
540.308703757

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.18034712057435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-8-yl]-2-oxoethyl 2-methylpropanoate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
5.323272522666668

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562094998808284

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.778522590506018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851415363085546

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
146.2789

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciclesonide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01410

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ciclesonide

> <SYNONYMS>
Ciclesonida; Ciclesonide

> <PRODUCTS>
Alvesco; Apo-ciclesonide; Ciclesonide; Omnaris; Omnaris HFA; Zetonna

> <INTERNATIONAL_BRANDS>
Omniair

$$$$