54663351
  -OEChem-05221309582D

 55 57  0     1  0  0  0  0  0999 V2000
    9.1663    0.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415   -3.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    1.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    0.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5415   -3.0857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    2.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -0.4950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3003   -1.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2095   -1.4609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0415   -2.2197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8654   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   -0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -3.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -4.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -3.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0415   -3.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415   -3.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    3.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5415   -4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    0.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -1.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   -2.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -2.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -0.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -1.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -1.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769   -0.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -3.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -2.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -4.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7032    0.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    2.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -4.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4589   -4.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   -4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    3.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    2.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6241   -3.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9338   -3.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067    3.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067    4.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0045   -5.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8515   -5.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -4.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    5.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    5.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    4.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 37  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  1  0  0  0
 12 16  1  6  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54663351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYDAAPAAgCIACVSUACAAAAgAgAICIEIAEiIUBoAwQAUQAAOlgKIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N4O4/c1-3-8-20-18(26)16-12(11-24)14-10-22-13(6-5-7-15(22)25)17(16)23(14)19(27)21-9-4-2/h5-7,12,14,16-17,24H,3-4,8-11H2,1-2H3,(H,20,26)(H,21,27)/t12-,14-,16+,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PKLZZUQICAYBSH-IRWJRLHMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
376.211055

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.45002

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C1N2C(=O)NCCC)CO

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.211055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  5
11  30  5
12  16  6
14  18  8
18  20  8
19  21  8
20  21  8
6  14  8
6  19  8
9  28  6

$$$$