
 Onapristone

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.2829   -0.9833    1.2308 C   0  0  0  0  0
    2.5832   -0.6900    0.4224 C   0  0  0  0  0
    2.2134   -1.0177   -1.0580 C   0  0  0  0  0
    3.3704   -1.5022   -1.9420 C   0  0  0  0  0
    3.9717   -2.7197   -1.2312 C   0  0  0  0  0
    3.8610   -4.0369   -1.5325 C   0  0  0  0  0
    2.9425   -4.6528   -2.5648 C   0  0  0  0  0
    2.1971   -5.8609   -2.0075 C   0  0  0  0  0
    3.1485   -6.8459   -1.3802 C   0  0  0  0  0
    2.8886   -8.0437   -1.2866 O   0  0  0  0  0
    4.3969   -6.3267   -0.7796 C   0  0  0  0  0
    4.6943   -5.0193   -0.8326 C   0  0  0  0  0
    5.9439   -4.4732   -0.1989 C   0  0  0  0  0
    5.5575   -3.3360    0.7282 C   0  0  0  0  0
    4.7313   -2.2448    0.0036 C   0  0  0  0  0
    3.7242   -1.6059    1.0101 C   0  0  0  0  0
    4.4631   -0.6969    1.9998 C   0  0  0  0  0
    4.4964    0.6470    1.2898 C   0  0  0  0  0
    3.0819    0.8002    0.7068 C   0  0  0  0  0
    3.0526    1.7945   -0.4717 C   0  0  0  0  0
    3.5316    3.2112   -0.0927 C   0  0  0  0  0
    3.3736    4.1986   -1.2425 C   0  0  0  0  0
    4.2215    3.8440   -2.3252 O   0  0  0  0  0
    2.2692    1.4117    1.7267 O   0  0  0  0  0
    3.0718   -1.6367   -3.4329 C   0  0  0  0  0
    4.0970   -1.9858   -4.3219 C   0  0  0  0  0
    3.8638   -2.0848   -5.7054 C   0  0  0  0  0
    2.6075   -1.8256   -6.2766 C   0  0  0  0  0
    1.6012   -1.4486   -5.3756 C   0  0  0  0  0
    1.8194   -1.3630   -3.9905 C   0  0  0  0  0
    2.3961   -1.8851   -7.6605 N   0  0  0  0  0
    1.0664   -1.5846   -8.1890 C   0  0  0  0  0
    3.1603   -2.8702   -8.4251 C   0  0  0  0  0
    1.4300   -0.8772    2.3106 H   0  0  0  0  0
    0.9428   -2.0135    1.0685 H   0  0  0  0  0
    0.4704   -0.3154    0.9223 H   0  0  0  0  0
    1.7179   -0.1502   -1.5044 H   0  0  0  0  0
    1.4478   -1.8082   -1.0746 H   0  0  0  0  0
    4.1324   -0.7090   -1.9271 H   0  0  0  0  0
    2.1800   -3.9534   -2.9092 H   0  0  0  0  0
    3.5377   -4.9551   -3.4362 H   0  0  0  0  0
    1.4706   -5.5561   -1.2455 H   0  0  0  0  0
    1.6598   -6.3620   -2.8199 H   0  0  0  0  0
    5.0213   -7.0555   -0.2767 H   0  0  0  0  0
    6.6325   -4.1176   -0.9756 H   0  0  0  0  0
    6.4779   -5.2430    0.3710 H   0  0  0  0  0
    6.4643   -2.8886    1.1536 H   0  0  0  0  0
    4.9990   -3.7515    1.5776 H   0  0  0  0  0
    5.4568   -1.4941   -0.3380 H   0  0  0  0  0
    3.2600   -2.4293    1.5705 H   0  0  0  0  0
    5.4689   -1.0421    2.2539 H   0  0  0  0  0
    3.8999   -0.6228    2.9374 H   0  0  0  0  0
    5.2507    0.6328    0.4949 H   0  0  0  0  0
    4.7546    1.4435    1.9959 H   0  0  0  0  0
    2.0195    1.8912   -0.8281 H   0  0  0  0  0
    3.6608    1.4230   -1.3023 H   0  0  0  0  0
    4.5864    3.1701    0.2014 H   0  0  0  0  0
    2.9613    3.5883    0.7634 H   0  0  0  0  0
    3.6370    5.2104   -0.9169 H   0  0  0  0  0
    2.3408    4.2196   -1.6042 H   0  0  0  0  0
    5.1389    3.9408   -2.0188 H   0  0  0  0  0
    2.4530    0.9860    2.5803 H   0  0  0  0  0
    5.0996   -2.1859   -3.9484 H   0  0  0  0  0
    4.7138   -2.3414   -6.3303 H   0  0  0  0  0
    0.6002   -1.2110   -5.7228 H   0  0  0  0  0
    0.9753   -1.0713   -3.3726 H   0  0  0  0  0
    0.7339   -0.5863   -7.8827 H   0  0  0  0  0
    0.3333   -2.3327   -7.8666 H   0  0  0  0  0
    1.0737   -1.5765   -9.2849 H   0  0  0  0  0
    4.2361   -2.6756   -8.3828 H   0  0  0  0  0
    2.8936   -2.8328   -9.4878 H   0  0  0  0  0
    2.9568   -3.8858   -8.0690 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 16  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 25  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5 15  1  0  0  0
  5  6  2  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 61  1  0  0  0
 24 62  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 66  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 32 69  1  0  0  0
 33 70  1  0  0  0
 33 71  1  0  0  0
 33 72  1  0  0  0
M  END

>  <Chemical Name>
Onapristone

>  <PubChem CID>
5311505

>  <Formula>
C29H39NO3

>  <Molecular Weight>
449.635000

>  <IUPAC Name>
(8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(CCCO)O)C5=CC=C(C=C5)N(C)C

>  <Isomeric SMILES>
C[C@@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(CCCO)O)C5=CC=C(C=C5)N(C)C

>  <InChI Std. ID>
InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1

>  <InChI Key>
IEXUMDBQLIVNHZ-YOUGDJEHSA-N

