54664514
  -OEChem-05221319322D

 64 67  0     1  0  0  0  0  0999 V2000
   10.3994   -0.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4085   -2.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    1.5480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -1.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -2.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    0.5654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6673   -0.1934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5766   -0.4006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4085   -1.1594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2324   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9085   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933    3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012    4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    4.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -3.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4085   -2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4085   -2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9085   -3.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -4.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    1.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1592   -0.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3566   -1.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997   -1.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9319    0.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348    0.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364    2.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099    3.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276    4.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551    3.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -2.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908    4.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5534    4.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996    5.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2185   -1.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -3.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363    0.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259   -3.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5162   -3.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9911   -2.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3008   -2.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -4.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3716   -4.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185   -4.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4454   -3.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -5.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -5.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 52  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  1  0  0  0
 11 17  1  6  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  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>
54664514

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAeIAAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYCAAPAAgCIAiVSUACAAAAgAgAICIEIAEgIUBoAwQAUQAAGlgCIgYO+GQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33N3O4/c1-3-7-15-10-11-18-21-20(22(29)25-12-4-2)17(14-28)19(13-26(18)23(15)30)27(21)24(31)16-8-5-6-9-16/h3,7,10-11,16-17,19-21,28H,4-6,8-9,12-14H2,1-2H3,(H,25,29)/b7-3-/t17-,19-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PFBACNMROORGKQ-NICIYNFYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
427.247107

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
427.53652

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C=CC)C1N2C(=O)C4CCCC4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)/C=C\C)[C@@H]1N2C(=O)C4CCCC4)CO

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.247107

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  34  5
11  17  6
13  20  8
20  25  8
21  24  8
24  25  8
6  13  8
6  21  8
8  32  6
9  15  5

$$$$