44596286
  -OEChem-09272320532D

 72 72  0     1  0  0  0  0  0999 V2000
    3.8660   -5.6830    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -3.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7320   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -3.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -5.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7690   -4.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -4.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -5.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722    1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    5.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    5.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    4.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    5.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    6.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    4.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    3.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 17  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 48  1  0  0  0  0
 20  7  1  1  0  0  0
  7 26  1  0  0  0  0
  7 57  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
44596286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAUAAAADezBgAQCCALQBACIACFSGACAAAAgAAAoCIEIAAkAAAIAwQAMAAAAlgCIAAMQgEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H42N3O4/c1-16(2)13-17(25-20(28)30-21(3,4)5)11-10-12-19(27)24-18-14-22(6,7)26(29)23(8,9)15-18/h10-11,16-18H,12-15H2,1-9H3,(H,24,27)(H,25,28)/b11-10+/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AJHRJWQXDNEJAG-SXSDINLZSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
424.31753183

> <PUBCHEM_MOLECULAR_FORMULA>
C23H42N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
424.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C=CCC(=O)NC1CC(N(C(C1)(C)C)[O])(C)C)NC(=O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](/C=C/CC(=O)NC1CC(N(C(C1)(C)C)[O])(C)C)NC(=O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
71.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.31753183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
20  7  5

$$$$