Mrv0541 04191212112D          

 28 31  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
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    1.3786    0.0000 C   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  1  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
 18 26  1  0  0  0  0
 24 27  3  0  0  0  0
  7 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00294

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=GCKFUYQCUCGESZ-BPIQYHPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77179987549687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxy-17-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.6011698876666673

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
324.4565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.139903202038813

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.99350432223371

> <JCHEM_PKA_STRONGEST_BASIC>
-1.489207132003894

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
96.35159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etonogestrel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00294

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Etonogestrel

> <BRANDS>
Implanon; Nexplanon

$$$$