
 ethisterone

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.0852   -0.1409    1.7818 C   0  0  0  0  0
    3.5325   -0.0632    1.2455 C   0  0  0  0  0
    3.7205   -1.1113    0.1104 C   0  0  0  0  0
    3.5563   -2.5572    0.5783 C   0  0  0  0  0
    4.3919   -2.8571    1.7972 C   0  0  0  0  0
    4.6558   -4.0066    2.1450 O   0  0  0  0  0
    4.8651   -1.7303    2.6281 C   0  0  0  0  0
    4.4881   -0.4607    2.3934 C   0  0  0  0  0
    5.0111    0.6118    3.3164 C   0  0  0  0  0
    5.4990    1.8191    2.5289 C   0  0  0  0  0
    4.3036    2.3676    1.7673 C   0  0  0  0  0
    3.8450    1.3772    0.6558 C   0  0  0  0  0
    2.7303    1.9976   -0.2820 C   0  0  0  0  0
    2.7732    3.5485   -0.5461 C   0  0  0  0  0
    3.1649    4.3434    0.7279 C   0  0  0  0  0
    4.5345    3.6987    1.0881 C   0  0  0  0  0
    5.4058    4.8005    1.6516 C   0  0  0  0  0
    5.0600    5.9265    0.6692 C   0  0  0  0  0
    3.5199    5.8782    0.6136 C   0  0  0  0  0
    3.0460    6.6991    1.7714 C   0  0  0  0  0
    2.7538    7.3119    2.7614 C   0  0  0  0  0
    3.0263    6.4476   -0.5810 O   0  0  0  0  0
    2.0022    4.1577    1.7457 C   0  0  0  0  0
    1.9128   -1.0398    2.3846 H   0  0  0  0  0
    1.3587   -0.1773    0.9616 H   0  0  0  0  0
    1.8410    0.7191    2.4132 H   0  0  0  0  0
    3.0235   -0.9227   -0.7141 H   0  0  0  0  0
    4.7319   -1.0069   -0.3099 H   0  0  0  0  0
    2.5112   -2.7790    0.8143 H   0  0  0  0  0
    3.8785   -3.2305   -0.2236 H   0  0  0  0  0
    5.5058   -2.0054    3.4598 H   0  0  0  0  0
    4.2092    0.9098    4.0053 H   0  0  0  0  0
    5.8329    0.2435    3.9417 H   0  0  0  0  0
    5.8886    2.5666    3.2286 H   0  0  0  0  0
    6.3151    1.5451    1.8494 H   0  0  0  0  0
    3.5090    2.4675    2.5107 H   0  0  0  0  0
    4.7204    1.2520   -0.0025 H   0  0  0  0  0
    2.7655    1.4871   -1.2532 H   0  0  0  0  0
    1.7377    1.7789    0.1199 H   0  0  0  0  0
    1.7961    3.8764   -0.9226 H   0  0  0  0  0
    3.4897    3.7480   -1.3547 H   0  0  0  0  0
    5.0703    3.4598    0.1508 H   0  0  0  0  0
    6.4711    4.5531    1.6031 H   0  0  0  0  0
    5.1462    5.0490    2.6842 H   0  0  0  0  0
    5.4775    5.7287   -0.3270 H   0  0  0  0  0
    5.4624    6.8923    0.9944 H   0  0  0  0  0
    2.5308    7.8115    3.6785 H   0  0  0  0  0
    3.0761    7.4143   -0.4768 H   0  0  0  0  0
    1.6056    3.1392    1.7803 H   0  0  0  0  0
    1.1489    4.7910    1.4763 H   0  0  0  0  0
    2.3116    4.4002    2.7679 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 23  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 20 21  3  0  0  0
 21 47  1  0  0  0
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 23 51  1  0  0  0
M  END

>  <Chemical Name>
ethisterone

>  <PubChem CID>
5284557

>  <Formula>
C21H28O2

>  <Molecular Weight>
312.453000

>  <IUPAC Name>
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#C)O)C

>  <Isomeric SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C

>  <InChI Std. ID>
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

>  <InChI Key>
CHNXZKVNWQUJIB-CEGNMAFCSA-N

