44303799
  -OEChem-05241313152D

 64 70  0     1  0  0  0  0  0999 V2000
    8.2981   -0.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -1.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.4450    2.4644    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  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
    7.3101   -0.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5100   -0.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4121   -0.7508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9312    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.5529    1.4736    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
    4.9161   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -1.0941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1601    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.1115    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.3121    2.9275    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
    4.7124    0.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    2.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    1.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    0.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    0.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    1.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    1.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    0.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.4365   -0.9628    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
   10.4241    2.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -2.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220   -2.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5918   -1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5818   -3.0327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -3.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
 12  2  1  6  0  0  0
  2 28  1  0  0  0  0
 20  3  1  6  0  0  0
  3 52  1  0  0  0  0
  4 26  1  0  0  0  0
  4 59  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  1  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  6  0  0  0
 12 19  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  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
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 29  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44303799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
832

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAWJAAAA8YMECAAAWAFjBAAAAHgAACAAAD3zhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNJiKGsRuGeCOlwBGLuAfw8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33NO4/c1-4-5-8-23(2,29)21-16-14-27-12-11-25-19-15-6-7-17(28)20(19)31-22(25)26(21,30-3)10-9-24(16,25)18(27)13-15/h6-7,9-10,16,18,21-22,28-29H,4-5,8,11-14H2,1-3H3/t16-,18?,21+,22+,23+,24+,25-,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHFCTASLORTVEL-DRXWNMDCSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
423.240959

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
423.54452

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C)(C1C2CN3CCC45C26C3CC7=C4C(=C(C=C7)O)OC5C1(C=C6)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@](C)([C@H]1[C@@H]2CN3CC[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>
423.240959

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  34  6
11  35  6
15  21  8
15  22  8
12  2  6
21  25  8
22  26  8
25  27  8
26  27  8
20  3  6
6  16  5
7  14  6
8  32  5
9  18  3

$$$$