6231
 OpenBabel05082101102D

 48 51  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
    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
    4.7510   -0.8783    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
    9.1493    1.5197    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
    2.8763   -0.8422    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
    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
    8.0131    1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6286    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
    8.4476    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -2.9425    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
   10.4616    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 21  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 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  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  6  0  0  0
  7  1  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  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 17  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 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6231

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
606

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgDIGoBQAAgAAAAgAAAACAEAAAgAABIAAAAAQAAEgAAIAAOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <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-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-17-oxidanyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O2/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/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ICTXHFFSOAJUMG-SLHNCBLASA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
298.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
298.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.19328

>  <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>
7  1  5
3  13  5
4  23  6
5  24  5
6  25  6

$$$$
