5865
  -OEChem-02052118393D

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    6.7788    0.5538   -0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430    0.0396   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    0.1546    0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9628   -1.0753   -0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4228   -0.9922    0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1616   -0.2955   -0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8624   -2.2596    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    1.3894   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.7964   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.4151    0.5653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2440   -2.2612    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    1.5103    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.3819    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -2.1579    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -0.9194    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    0.4646   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    0.7134    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    1.5604   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -1.0325   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -0.3070   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024    1.4520   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1704    0.1459   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -1.1258   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2616    0.1715   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -3.1637   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -2.4939    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.3306   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    2.3034   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -2.0021    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -2.3838   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -3.1347    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6507   -0.4397    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    1.3015    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.4930    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -2.1321    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0524   -0.0024    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    1.7104    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9732   -1.9940   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8674    1.1706    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XOFYZVNMUHMLCC-ZPOLXVRWSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
XOFYZVNMUHMLCC-ZPOLXVRWSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.4281

> <EXACT_MASS>
358.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.775695195675431e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19552996394001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <JCHEM_LOGP>
1.6585041779999985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.910198436602006

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.577627603762018

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3299891188883604

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
97.56809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$