5284557
  -OEChem-05132404252D

 51 54  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   -0.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.6286    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  1  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
    6.5271    1.1286    0.0000 C   0  0  0  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
    5.6610    0.6286    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
    6.5431   -1.9130    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
    4.7430   -1.9199    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
    3.8242   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.1217    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
    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
    2.8680   -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
    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
    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
    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
    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
    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
    5.3787    0.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1265    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
    8.4476    2.3449    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
  9  1  1  1  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  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 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  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 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  3  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgDIGqBSAAgAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CHNXZKVNWQUJIB-CEGNMAFCSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
312.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.208930132

> <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>
9  1  5
3  24  6
4  15  5
5  25  5
6  26  6
7  18  5

$$$$