Mrv1572001271616362D          

 29 32  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
   -2.7182    1.1313    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
    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
    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
    0.4843    0.5338    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
    2.6404    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
   -1.9423    1.4116    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
    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
    1.8283    1.0193    0.0000 C   0  0  0  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
    1.5480    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
   -2.8054    3.1252    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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  2  0  0  0  0
 14  2  2  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 21  4  1  6  0  0  0
 21  8  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  5  1  6  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  6  0  0  0
 23 22  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
 23 26  1  1  0  0  0
 17 27  1  6  0  0  0
 18 28  1  1  0  0  0
 20 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11529

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(=C)[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/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18+,20+,21-,22+,23+/m1/s1

> <INCHI_KEY>
OKHAOBQKCCIRLO-IBVJIVQJSA-N

> <FORMULA>
C23H30O3

> <MOLECULAR_WEIGHT>
354.49

> <EXACT_MASS>
354.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.905681968140556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyl-13-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-5-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.3778996380000006

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.352511684802856

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.214330234118858

> <JCHEM_PKA_STRONGEST_BASIC>
-4.017246441828116

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
103.67599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melengestrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11529

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Melengestrol

> <SYNONYMS>
Melengesterol; Melengestrel; Melengestrol; Melengestrolo; Melengestrolum

$$$$