
 danazol

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.6874   -0.9489    0.0426 C   0  0  0  0  0
    2.7345    0.0834   -0.4406 C   0  0  0  0  0
    2.1487    0.7103   -1.7382 C   0  0  0  0  0
    3.0962    1.6076   -2.5156 C   0  0  0  0  0
    4.4181    1.0381   -2.8915 C   0  0  0  0  0
    4.9717   -0.1012   -2.0572 C   0  0  0  0  0
    4.0662   -0.6661   -0.8688 C   0  0  0  0  0
    4.7909   -0.6602    0.5004 C   0  0  0  0  0
    4.5095    0.6854    1.2177 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
    2.1600    1.0880    1.9253 O   0  0  0  0  0
    5.5205   -1.0035   -3.2348 C   0  0  0  0  0
    6.2815   -0.1796   -4.4313 C   0  0  0  0  0
    6.0836    1.3662   -4.5542 C   0  0  0  0  0
    6.2599    2.1071   -5.6753 C   0  0  0  0  0
    6.0656    3.5207   -5.5997 C   0  0  0  0  0
    5.6060    4.2133   -4.4949 C   0  0  0  0  0
    5.1788    3.5376   -3.2766 C   0  0  0  0  0
    5.6077    2.0247   -3.2502 C   0  0  0  0  0
    6.8975    2.0216   -2.3606 C   0  0  0  0  0
    5.5908    5.5573   -4.8664 C   0  0  0  0  0
    5.9999    5.7306   -6.1168 N   0  0  0  0  0
    6.3017    4.4502   -6.5811 O   0  0  0  0  0
    2.0168   -1.4809    0.9391 H   0  0  0  0  0
    1.4895   -1.7015   -0.7302 H   0  0  0  0  0
    0.7345   -0.4561    0.2664 H   0  0  0  0  0
    1.2353    1.2699   -1.5035 H   0  0  0  0  0
    1.8448   -0.0935   -2.4228 H   0  0  0  0  0
    3.4101    2.4546   -1.9837 H   0  0  0  0  0
    2.5726    2.0322   -3.3802 H   0  0  0  0  0
    4.0617    0.6027   -3.8444 H   0  0  0  0  0
    5.8722    0.1854   -1.5222 H   0  0  0  0  0
    3.8426   -1.7070   -1.1381 H   0  0  0  0  0
    5.8664   -0.8462    0.4098 H   0  0  0  0  0
    4.3893   -1.4729    1.1188 H   0  0  0  0  0
    5.2574    1.4125    0.8766 H   0  0  0  0  0
    4.6433    0.5624    2.2978 H   0  0  0  0  0
    3.0067    4.4505   -0.8088 H   0  0  0  0  0
    2.2983    0.2459    2.3873 H   0  0  0  0  0
    4.6737   -1.5287   -3.7015 H   0  0  0  0  0
    6.1942   -1.7808   -2.8599 H   0  0  0  0  0
    6.0013   -0.6438   -5.3874 H   0  0  0  0  0
    7.3567   -0.3557   -4.3055 H   0  0  0  0  0
    6.5667    1.6808   -6.6264 H   0  0  0  0  0
    5.5751    4.0655   -2.3971 H   0  0  0  0  0
    4.1005    3.6949   -3.2491 H   0  0  0  0  0
    7.4601    1.0794   -2.3837 H   0  0  0  0  0
    6.6637    2.2549   -1.3169 H   0  0  0  0  0
    7.6157    2.7748   -2.7139 H   0  0  0  0  0
    5.2849    6.4115   -4.2955 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 33  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  3  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
danazol

>  <PubChem CID>
28417

>  <Formula>
C22H27NO2

>  <Molecular Weight>
337.463000

>  <IUPAC Name>


>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5

>  <Isomeric SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5

>  <InChI Std. ID>
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

>  <InChI Key>
POZRVZJJTULAOH-LHZXLZLDSA-N

