54664479
  -OEChem-05201322372D

 62 66  0     1  0  0  0  0  0999 V2000
    3.5818   -0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -3.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6141   -1.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824    1.3537    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8533   -1.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -2.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458    0.3711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4046   -0.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3138   -0.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5726   -1.3537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7488   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824    3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    3.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460    4.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7053   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794   -3.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6529   -3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   -4.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8220   -0.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510    0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685   -0.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8574    2.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8574    1.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016    3.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    3.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536    4.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    3.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816    5.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    5.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    3.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278    4.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -3.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -2.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163   -3.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -4.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -3.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -2.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5857   -4.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074   -3.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -5.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -5.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -4.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -3.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 56  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 50  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 32  1  0  0  0  0
 10 16  1  6  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 21  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 29  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAeMEAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYAAAPAAgCIACVSUACAAAAgAgAICIEIAEgIUBoAwQAUQAAGlgCIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H33N3O3/c27-14-17-19-13-25-18(10-5-11-20(25)28)22(26(19)12-15-6-1-2-7-15)21(17)23(29)24-16-8-3-4-9-16/h5,10-11,15-17,19,21-22,27H,1-4,6-9,12-14H2,(H,24,29)/t17-,19-,21+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GJIKUUHOFPGRFJ-HVJHZFLKSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
399.252192

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
399.52642

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)CN2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NC5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)CN2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)NC5CCCC5

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.252192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  6
13  21  8
21  26  8
22  27  8
26  27  8
5  13  8
5  22  8
7  30  6
8  31  5
9  15  5

$$$$