6540478
  -OEChem-05042419302D

 58 61  0     1  0  0  0  0  0999 V2000
   10.5516    1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9293   -1.3499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0632   -0.8499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7415    0.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9293    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2264   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1268    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2744    1.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4905   -1.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4527    0.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1696   -0.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  1  0  0  0
  1 25  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3 58  1  0  0  0  0
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  5  9  1  0  0  0  0
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  6  7  1  0  0  0  0
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  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  6  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 37  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6540478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAECAAAD0yBgAACCAAQBADoGyDyCAgAAAAgAAAACAAwABgAAAIAAQACAAAEgAAIAAOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>E</I>,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-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroximino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KIQQMECNKUGGKA-NMYWJIRASA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
369.23039385

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NO)CCC34

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

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.23039385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
14  39  5
5  16  5
6  28  6
7  29  5
8  30  6

$$$$