603
  Mrv0541 02231214482D          

 28 31  0  0  1  0            999 V2000
    6.6263    1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.9007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.3425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    1.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.6314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  6  0  0  0
 16 22  2  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00603

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Medroxyprogesterone

> <SYNONYMS>
CBP-1011; Hydroxymethylprogesterone; Medroprogesterone Acetate; Medrossiprogesterone [Dcit]; Medroxiprogesterona [INN-Spanish]; Medroxiprogesteronum; Medroxyprogesteron; Medroxyprogesteron acetate; Medroxyprogesteronum [INN-Latin]

> <BRANDS>
Aragest; Aragest 5; Asconale; Clinofem; Clinovir; Colirest; Depo-Clinovir; Depo-Prodasone; Depo-Progestin; Depo-Promone; Depot-Medroxyprogesterone acetate; Farlutin; G-Farlutal; Gestapuran; Hematrol; Hysron; Indivina; Lunelle; Lutopolar; Lutoral; Med-Pro; Meprate; Metigestrona; MPA Gyn 5; Nadigest; Nidaxin; Novo-Medrone; Oragest; Perlutex; Perlutex Leo; Prodasone; Progestalfa; Progevera; Provera; Proverone; Ralovera; Repromap; Repromix; Sirprogen; Sodelut G; Veramix

> <CHEMICAL_FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <IUPAC_NAME>
(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N

> <SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
17.61

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.69

> <ALOGPS_LOGS>
-4.3

> <JCHEM_POLARIZABILITY>
39.91

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
98.65

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

$$$$