5755
  -OEChem-10291814023D

 54 57  0     1  0  0  0  0  0999 V2000
    3.0274    0.1722    1.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -1.8096   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.3014   -0.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -1.9690    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -0.4832    1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    0.0399   -0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9244    1.1740    0.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4500    1.0744   -0.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1171   -0.2860   -0.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1510    0.4892    0.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2544   -1.2923    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    2.4381    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -1.4997   -0.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5869   -0.4234   -0.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1815    2.0247    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    2.2699   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    0.0186   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    2.1490   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    0.8325   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -0.1749    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -0.5393   -2.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -1.6815   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    0.8070    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892   -1.4531    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.7135    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676   -0.4655    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354    1.1052    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    1.1088   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -0.2444    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -1.3354    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -2.1270   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    3.2706    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    2.7646   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -2.3857    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    2.3654   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    2.5298    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    3.2024   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    2.3550    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0030   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.8917   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -0.8693   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    2.2304   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    2.9958   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -1.5275   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -0.3926   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.2015   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -2.6364   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    0.6609    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -2.5989   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966    1.7174    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -2.2067    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -1.2779    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -2.6500    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -1.3306    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 48  1  0  0  0  0
  2 13  1  0  0  0  0
  2 49  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00860

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
OIGNJSKKLXVSLS-VWUMJDOOSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.69412755547532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.2729899243333325

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.869401104916601

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.586106883421238

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513437450546606

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.49329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prednisolone

> <JCHEM_VEBER_RULE>
0

$$$$