Mrv1909 12061919212D          

 41 45  0  0  0  0            999 V2000
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   -0.3924   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3062    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3924   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0366   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8212    0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5358   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1068    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037   -0.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9892   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -1.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4182   -0.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9892    0.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 18  5  1  0  0  0  0
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 28 10  1  0  0  0  0
 10 20  1  0  0  0  0
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  7 16  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12 13  1  6  0  0  0
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 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 33  1  0  0  0  0
 31 35  1  0  0  0  0
 35 38  1  6  0  0  0
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 40 41  2  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02907

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2CC(CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,18-22,24,28,31-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14-,15-,18+,19-,20-,21+,22-,24?,25-,26-,27-/m0/s1

> <INCHI_KEY>
QUOCEDQXFGCYTL-LLUHDOEUSA-N

> <FORMULA>
C27H40O11

> <MOLECULAR_WEIGHT>
540.606

> <EXACT_MASS>
540.257062108

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.85259404001455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(1R,3aS,3bS,9aS,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-10-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.048453114000001477

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.067248581031238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672441424577465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329989118879443

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999998

> <JCHEM_REFRACTIVITY>
128.95689999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocortisol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02907

> <NAME>
Tetrahydrocortisone Glucuronide 2

$$$$