72177
  -OEChem-05102422572D

 61 63  0     1  0  0  0  0  0999 V2000
    2.7976   -5.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    2.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -1.3853    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961   -0.2051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0739   -2.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3327   -1.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3456   -2.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -4.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4621    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942    4.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602    5.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0400    0.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    0.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -2.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4139   -3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    0.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    1.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290   -0.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890   -0.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -4.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -2.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402    2.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2414   -5.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7175    3.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7502    6.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 52  1  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  1  0  0  0
  6  9  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 14 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAADBAAAAHgAACAAADizBmAQyBoMAAgCIAqBSAAACAAAgIAAIiAEOCIgIJjKCkROEcAAkwBGImAeYyfCfoAABAAAQAADQAAaAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-3-octanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>R</I>,9<I>S</I>,13<I>S</I>)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-trien-13-yl]octan-3-one

> <PUBCHEM_IUPAC_NAME>
1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1R,9S,13S)-1,10,13-trimethyl-4-oxidanyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UDNUCVYCLQJJBY-YTFSRNRJSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
357.266779359

> <PUBCHEM_MOLECULAR_FORMULA>
C23H35NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)CCC1(C2CC3=C(C1(CCN2C)C)C=C(C=C3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)CC[C@@]1([C@@H]2CC3=C([C@]1(CCN2C)C)C=C(C=C3)O)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.266779359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  13  8
10  17  8
13  18  8
17  19  8
18  21  8
19  21  8
4  12  5
5  14  5
6  27  6

$$$$