Mrv1718009021823402D          

 32 35  0  0  0  0            999 V2000
   -3.1250   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -0.5885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4106   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -0.5885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9818   -0.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4469   -0.1761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4469    0.6487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2675    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9803   -1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    2.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  5 22  1  1  0  0  0
  7 23  1  0  0  0  0
  2 24  2  0  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 16 28  2  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14659

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=C)[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/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1

> <INCHI_KEY>
UDKABVSQKJNZBH-DWNQPYOZSA-N

> <FORMULA>
C25H32O4

> <MOLECULAR_WEIGHT>
396.527

> <EXACT_MASS>
396.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81774109708116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-2-methylidene-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.8190250483333323

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.53878791978821

> <JCHEM_PKA_STRONGEST_BASIC>
-4.860752082880132

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
112.82749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melengestrol acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14659

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Melengestrol acetate

> <SYNONYMS>
Melengestrol acetate

$$$$