13109
 OpenBabel05082101102D

 51 54  0  0  1  0  0  0  0  0999 V2000
    8.0319    1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.8783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037    1.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    2.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371    2.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    2.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    1.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7  1  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  6  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  1  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  3  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13109

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
609

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgDIGqBSAAgAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-oxidanyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WWYNJERNGUHSAO-XUDSTZEESA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
312.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
7  1  5
11  33  5
3  14  5
4  24  6
5  25  5
6  26  6

$$$$
