591
  Mrv0541 02231214472D          

 36 40  0  0  1  0            999 V2000
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    2.4287   -0.6672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3294   -1.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8890    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8890   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3315   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0849   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3629    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00591

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=FEBLZLNTKCEFIT-VSXGLTOVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.96722905022066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
452.201045102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30F2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.6043985689999987

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
452.4882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90336687201335

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.351800608053178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.332086186104937

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
111.4132

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluocinolone acetonide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00591

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fluocinolone Acetonide

> <SYNONYMS>
Acetónida de fluocinolona; Acétonide de fluocinolone; Fluocinolon acetonid; Fluocinolonacetonid; Fluocinoloni acetonidum

> <BRANDS>
Derma-smoothe/FS; Dermalar; DermOtic; Flucinar; Fluonid; Flupollon; Futocan; Jellin; Locafluo; Mecloderm; Retisert; Synalar

$$$$