54664483
  -OEChem-05191304152D

 57 60  0     1  0  0  0  0  0999 V2000
    2.9624   -0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    1.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -3.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948   -1.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.9954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340   -1.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -2.5780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    0.0127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6945   -0.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7853   -0.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9533   -1.7120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1294   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2631    2.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    3.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1956   -3.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    3.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335   -3.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9851   -3.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064    0.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -2.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317   -0.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492   -0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    0.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    2.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342    4.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2067    3.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263   -3.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    4.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    4.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    3.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    4.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664   -4.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -0.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881   -3.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -3.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -4.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9902   -4.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9164   -4.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 49  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 23  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
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  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  1  0  0  0
 11 17  1  6  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAeIAAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYCAAPAAgCIACVSUACAAAAgAgAICIEIAEgIUBoAwQAUQAAGlgCIgYO+GQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29N3O4/c1-2-10-22-20(27)18-14(12-25)16-11-23-15(8-5-9-17(23)26)19(18)24(16)21(28)13-6-3-4-7-13/h5,8-9,13-14,16,18-19,25H,2-4,6-7,10-12H2,1H3,(H,22,27)/t14-,16-,18+,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQLMCAKTHKQMAA-IAAVTCLWSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
387.215806

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
387.47266

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C1N2C(=O)C4CCCC4)CO

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

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.215806

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  31  5
11  17  6
13  20  8
20  24  8
23  25  8
24  25  8
6  13  8
6  23  8
8  29  6
9  15  5

$$$$