5991
 OpenBabel05082101102D

 46 49  0  0  1  0  0  0  0  0999 V2000
    8.5677    1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750    0.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -3.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 21  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6  1  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  6  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  6  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5991

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
505

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAAD0SAmAAyBoAAAgDAGiBCAAgCAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPoAABAAAQAADAAAYAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_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

>  <PUBCHEM_IUPAC_CAS_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

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

>  <PUBCHEM_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

>  <PUBCHEM_IUPAC_SYSTEMATIC_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

>  <PUBCHEM_IUPAC_TRADITIONAL_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

>  <PUBCHEM_IUPAC_INCHI>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
BFPYWIDHMRZLRN-SLHNCBLASA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
296.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  1  5
14  16  8
14  18  8
16  19  8
18  20  8
19  21  8
20  21  8
3  13  5
4  23  6
5  24  5
7  25  6

$$$$
