54664512
  -OEChem-05191306182D

 64 67  0     1  0  0  0  0  0999 V2000
    2.6032   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4038    2.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356   -1.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747   -1.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -1.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    0.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3353   -0.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4260   -0.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5941   -1.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7702   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    2.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    3.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093    3.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    4.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014    4.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6743   -3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4372   -3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1477   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    1.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -0.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -1.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -1.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725    0.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -0.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    0.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    0.8687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    3.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093    2.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    3.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750    4.7824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475    3.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   -2.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    4.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    5.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    5.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    5.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6071   -3.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -3.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -3.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0026   -3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -2.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -2.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710   -4.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -3.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -4.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -3.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102   -4.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6507   -5.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7853   -5.4529    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>
54664512

> <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+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PFBACNMROORGKQ-XRZNFWPMSA-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

$$$$