
 ethinyl estradiol

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.5750   -0.9029    0.3438 C   0  0  0  0  0
    2.7131   -0.0080   -0.2228 C   0  0  0  0  0
    2.2115    0.4225   -1.6293 C   0  0  0  0  0
    3.2135    1.0975   -2.5516 C   0  0  0  0  0
    4.5399    0.3728   -2.7632 C   0  0  0  0  0
    4.8861   -0.7013   -1.6721 C   0  0  0  0  0
    4.0094   -0.8597   -0.3698 C   0  0  0  0  0
    4.6933   -0.6603    0.9914 C   0  0  0  0  0
    4.5104    0.8118    1.3220 C   0  0  0  0  0
    3.0799    1.1537    0.8679 C   0  0  0  0  0
    3.0623    2.4332    0.1988 C   0  0  0  0  0
    3.0478    3.4877   -0.3527 C   0  0  0  0  0
    2.1904    1.1842    1.9700 O   0  0  0  0  0
    6.4020   -0.8568   -1.4171 C   0  0  0  0  0
    7.2449   -0.5901   -2.6558 C   0  0  0  0  0
    7.0183    0.8330   -3.0789 C   0  0  0  0  0
    5.6967    1.3085   -3.1605 C   0  0  0  0  0
    5.4983    2.6004   -3.6831 C   0  0  0  0  0
    6.5806    3.4288   -3.9987 C   0  0  0  0  0
    7.8731    2.9660   -3.8263 C   0  0  0  0  0
    8.1050    1.6649   -3.3983 C   0  0  0  0  0
    8.8998    3.8229   -4.0947 O   0  0  0  0  0
    1.8415   -1.3557    1.3031 H   0  0  0  0  0
    1.3418   -1.7261   -0.3428 H   0  0  0  0  0
    0.6542   -0.3236    0.4786 H   0  0  0  0  0
    1.3338    1.0749   -1.5244 H   0  0  0  0  0
    1.8487   -0.4657   -2.1669 H   0  0  0  0  0
    3.4038    2.1076   -2.2136 H   0  0  0  0  0
    2.7314    1.2439   -3.5290 H   0  0  0  0  0
    4.3860   -0.2085   -3.6887 H   0  0  0  0  0
    4.6356   -1.6317   -2.2142 H   0  0  0  0  0
    3.7181   -1.9213   -0.3884 H   0  0  0  0  0
    5.7373   -0.9742    1.0356 H   0  0  0  0  0
    4.1739   -1.2629    1.7484 H   0  0  0  0  0
    5.2623    1.3908    0.7711 H   0  0  0  0  0
    4.6658    0.9904    2.3914 H   0  0  0  0  0
    3.0349    4.4357   -0.8386 H   0  0  0  0  0
    2.3854    0.4182    2.5327 H   0  0  0  0  0
    6.6081   -1.8713   -1.0546 H   0  0  0  0  0
    6.7281   -0.1539   -0.6422 H   0  0  0  0  0
    6.9746   -1.2647   -3.4771 H   0  0  0  0  0
    8.3014   -0.7643   -2.4221 H   0  0  0  0  0
    4.5014    2.9960   -3.8517 H   0  0  0  0  0
    6.4067    4.4347   -4.3705 H   0  0  0  0  0
    9.1181    1.2886   -3.3060 H   0  0  0  0  0
    9.7249    3.4182   -3.7825 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 30  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  3  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
M  END

>  <Chemical Name>
ethinyl estradiol

>  <PubChem CID>
5991

>  <Formula>
C20H24O2

>  <Molecular Weight>
296.410000

>  <IUPAC Name>
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O

>  <Isomeric SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O

>  <InChI Std. ID>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

>  <InChI Key>
BFPYWIDHMRZLRN-SLHNCBLASA-N

