Mrv1909 10231921182D          

 33 36  0  0  1  0            999 V2000
   -3.8574    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453    1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7650    2.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  1  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  1  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  1  0  0  0
 23 22  1  0  0  0  0
 24 13  2  0  0  0  0
 25 15  2  0  0  0  0
 18 26  1  1  0  0  0
 27 19  2  0  0  0  0
 23 28  1  6  0  0  0
 29 12  1  0  0  0  0
 29 13  1  0  0  0  0
 16 30  1  1  0  0  0
 17 31  1  6  0  0  0
 18 32  1  6  0  0  0
 20 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15566

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
LRJOMUJRLNCICJ-JZYPGELDSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.4807

> <EXACT_MASS>
402.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.93095858655119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.7141153346666655

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.86997828627115

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612661997274266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513437470589436

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
107.64479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prednisolone acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15566

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000254

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Prednisolone acetate

> <SYNONYMS>
Prednisolone acetate

> <PRODUCTS>
Ak Tate Oph Sus 1%; Blephamide; Blephamide S.O.P.; Diopred Suspension 1%; Dioptimyd Ointment; Econopred; Flo-Pred; Ixoba M; Metimyd Oph Sus; Odan-cide; Omnipred; Poly-pred; Pred Forte; Pred Mild; Pred-Brom; Pred-G; Pred-Gati; Pred-Gati-Brom; Prednisolone Acetate; Prednisolone Acetate Ophthalmic Suspension USP 1%; Prednisolone Acetate PF; Prednisolone/sulfacetamide; Sandoz Prednisolone; Teva-prednisolone

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