Mrv1572004221604052D          

 31 34  0  0  1  0            999 V2000
    1.5767   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2079    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    3.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
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 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
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 23 10  1  0  0  0  0
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 24 23  1  0  0  0  0
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 28 16  1  0  0  0  0
 24 28  1  1  0  0  0
 18 29  1  6  0  0  0
 19 30  1  1  0  0  0
 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00351

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1

> <INCHI_KEY>
RQZAXGRLVPAYTJ-GQFGMJRRSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.516

> <EXACT_MASS>
384.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.51415933548088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl acetate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.7237443029999997

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.92277853101958

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.826162097938024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.860581975061152

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
108.65539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DMAP

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00351

> <SECONDARY_ACCESSION_NUMBERS>
APRD01092

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Megestrol acetate

> <SYNONYMS>
17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione; 17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione 17-acetate; 17alpha-Acetoxy-6-dehydro-6-methylprogesterone; 17alpha-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate; 17α-Acetoxy-6-dehydro-6-methylprogesterone; 17α-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate; 6-Dehydro-6-methyl-17alpha-acetoxyprogesterone; 6-Dehydro-6-methyl-17α-acetoxyprogesterone; 6-Methyl-17alpha-acetoxypregna-4,6-diene-3,20-dione; 6-Methyl-17alpha-hydroxy-delta(sup 6)-progesterone acetate; 6-Methyl-17α-acetoxypregna-4,6-diene-3,20-dione; 6-Methyl-17α-hydroxy-delta(sup 6)-progesterone acetate; 6-Methyl-6-dehydro-17alpha-acetoxyprogesterone; 6-Methyl-6-dehydro-17α-acetoxyprogesterone; 6-Methyl-delta(sup 4,6)-pregnadien-17alpha-ol-3,20-dione acetate; 6-Methyl-delta(sup 4,6)-pregnadien-17α-ol-3,20-dione acetate; 6-Methyl-delta(sup 6)-dehydro-17alpha-acetoxyprogesterone; 6-Methyl-delta(sup 6)-dehydro-17α-acetoxyprogesterone; Megestrol acetate; MGA

> <PRODUCTS>
Apo-megestrol; Linmegestrol - Tab 160mg; Linmegestrol - Tab 40mg; Megace; Megace ES; Megace Es; Megace Os; Megestol; Megestrol; Megestrol Acetate; Megestrol acetate; Megestrol-160 - Tab 160 mg; Megestrol-40 - Tab 40mg

> <INTERNATIONAL_BRANDS>
Maygace; Megestat; Megestil; Megestin

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