Mrv1652305271900062D          

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    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7146    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7146   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4992    2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9282    1.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 19  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 23 24  2  0  0  0  0
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  7 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0002802

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95004409634094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.6606806883333327

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90448417023887

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.576200785155365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3299891188847104

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.47479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002802

> <GENERIC_NAME>
Cortisone

> <SYNONYMS>
Andreson; Anusol HC; Balneol-Hc; Beta-Hc; Colocort; Compound E; Corlin; Cortadren; Cortandren; Cortef; Cortef Acetate; Cortisal; Cortisate; Cortison; Cortisone Acetate; Cortistal; Cortivite; Cortogen; Cortone; Cortril; Dermacort; Dricort; Flexicort; Florinef; Fludrocortisone Acetate; Glycort; Hemsol-Hc; Hi-Cor; Incortin; Kendall's compound; Kendall's Compound E; Locoid; Locoid Lipocream; Micort-Hc; Nogenic HC; Orabase HCA; Pandel; Prestwick_132; Reichstein Fa; Reichstein's Substance FA; Scheroson; Solu-Cortef; Stie-Cort; Texacort; Westcort

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