Mrv0541 08191312242D          

 30 33  0  0  1  0            999 V2000
    1.8036   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0189    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 28  1  0  0  0  0
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 28 30  2  0  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=CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

> <INCHI_KEY>
InChIKey=URXWVWVPMJSAJD-KOORYGTMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32953407519696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
370.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.4803830313333326

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
370.4819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.941994708712397

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.826315024714248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.771166666393758

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
104.37339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
megestat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00351

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

> <BRANDS>
Maygace; Megace; Megace ES; Megestil

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