959
  Mrv0541 02231215082D          

 30 33  0  0  1  0            999 V2000
    6.6263    1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.9007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.0757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    1.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.3425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3614    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.6314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  1  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  5 27  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 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
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  9 30  1  6  0  0  0
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 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00959

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.840025421626194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
374.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.5600090206666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
374.4706

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.864333590415907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584675034147896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513561321432883

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
103.04189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylprednisolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00959

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylprednisolone

> <SYNONYMS>
(6α,11β)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione; 1-dehydro-6α-methylhydrocortisone; Methylprednisolon; Methylprednisolonum; Metilprednisolona

> <BRANDS>
A-METHAPRED; Depo-Medrol; Medrate; Medrol; Medrone; Meprolone; Solomet; Solu-Medrol; Urbason

$$$$