9863194
  -OEChem-05092414022D

 53 55  0     1  0  0  0  0  0999 V2000
   11.5942   -2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.6016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5942   -0.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4602   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3702   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4762    1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3782    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9602   -2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4723    2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3270    0.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5748   -0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9819    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3601    1.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690    0.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9164    1.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4233   -2.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2702   -3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4971   -2.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -2.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802   -1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4602   -0.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414   -2.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0923    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4699    3.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8523    2.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3125    1.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6674   -2.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -2.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569   -0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599   -0.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -1.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -1.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 45  1  0  0  0  0
  3 26  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  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
 21 22  3  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9863194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAACRAAAAHgAACAAADUSBmAAyBoAABgDQFiBCAAgCCAAgIAAAiAAGCIgMpyKGMRqCeCClwBUIuA+A4PwOwAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hept-5-ynenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-3-yl]-5-heptynenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(6<I>a</I><I>R</I>,10<I>a</I><I>R</I>)-1-hydroxy-6,6,9-trimethyl-6<I>a</I>,7,10,10<I>a</I>-tetrahydrobenzo[c]chromen-3-yl]hept-5-ynenitrile

> <PUBCHEM_IUPAC_NAME>
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hept-5-ynenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(6aR,10aR)-6,6,9-trimethyl-1-oxidanyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hept-5-ynenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hept-5-ynenitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27NO2/c1-16-10-11-19-18(13-16)22-20(25)14-17(9-7-5-4-6-8-12-24)15-21(22)26-23(19,2)3/h10,14-15,18-19,25H,4,6,8-9,11,13H2,1-3H3/t18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MZMMIGOIGWVGEH-RTBURBONSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
349.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
349.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2C(C1)C3=C(C=C(C=C3OC2(C)C)CC#CCCCC#N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC2(C)C)CC#CCCCC#N)O

> <PUBCHEM_CACTVS_TPSA>
53.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  16  8
15  18  8
16  19  8
18  19  8
4  27  6
5  28  5
9  11  8
9  15  8

$$$$