44303783
  -OEChem-05191315072D

 67 73  0     1  0  0  0  0  0999 V2000
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    4.1426   -0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4685    0.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698    2.8154    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4280    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2940    0.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5180    0.8116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3101   -0.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4280    2.3184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.4121   -0.7508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1601    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7780    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    0.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436   -0.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6926    3.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955    3.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    2.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -2.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851   -2.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -2.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112   -2.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2598    3.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -0.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6133   -1.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0427    0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -3.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9976   -3.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
 12  2  1  6  0  0  0
  2 29  1  0  0  0  0
 21  3  1  6  0  0  0
  3 55  1  0  0  0  0
  4 27  1  0  0  0  0
  4 62  1  0  0  0  0
  5 10  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 58  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
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 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44303783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
848

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAASAAAAA8eMECAAAWLEjxAAAAHgAACAAAD3zhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNJiKGsRuGeCOlwBGLuAfw8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35NO4/c1-4-5-9-24(2,30)22-17-8-13-28-14-12-26-20-16-6-7-18(29)21(20)32-23(26)27(22,31-3)11-10-25(17,26)19(28)15-16/h6-7,10-11,17,19,22-23,29-30H,4-5,8-9,12-15H2,1-3H3/t17-,19?,22-,23-,24-,25-,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRNWQXDPCCQSGA-NMARNSLISA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
437.256609

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5711

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C)(C1C2CCN3CCC45C26C3CC7=C4C(=C(C=C7)O)OC5C1(C=C6)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@](C)([C@H]1[C@H]2CCN3CC[C@]45[C@@]26C3CC7=C4C(=C(C=C7)O)O[C@H]5[C@]1(C=C6)OC)O

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.256609

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  3
11  36  6
14  22  8
14  23  8
12  2  6
22  26  8
23  27  8
26  28  8
27  28  8
21  3  6
6  15  5
7  14  6
8  33  6
9  34  6

$$$$