1410
  Mrv0541 02231215282D          

 43 48  0  0  1  0            999 V2000
    7.4742   -0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -1.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    2.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112    0.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266    0.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.3960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.9794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3294   -1.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8891    1.4204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8891   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0376   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636   -1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2346   -2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8170   -1.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024   -2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.5057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -1.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
 16  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  5 36  1  0  0  0  0
  6 32  2  0  0  0  0
  7 36  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 40  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 41  1  1  0  0  0
 11 13  1  0  0  0  0
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 12 17  1  0  0  0  0
 12 42  1  6  0  0  0
 13 14  1  0  0  0  0
 13 43  1  1  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
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 20 25  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  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(OC(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>
InChIKey=LUKZNWIVRBCLON-FOMURGDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
60.20727833660553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
540.308703762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H44O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl 2-methylpropanoate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
5.323272522666668

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
540.6876

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562094998808288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.778522590506018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851415363085546

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
146.27890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01410

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ciclesonide

> <BRANDS>
Alvesco; Omnaris; Omniair; Zetonna

$$$$