60186015
  -OEChem-06191311302D

 65 69  0     1  0  0  0  0  0999 V2000
    3.6716   -0.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -2.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392    1.3034    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1115   -0.9516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -2.0200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8026    0.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0614   -0.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4036   -0.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6625   -1.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8358    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0392    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824   -1.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392    3.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459    3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    4.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0546   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717   -3.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -4.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -4.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814   -1.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -0.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   -1.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    0.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    0.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    2.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    1.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    2.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    3.0751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    4.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    3.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846    4.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384    5.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    5.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8211   -2.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -1.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -2.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    0.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -3.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6936   -2.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -3.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -4.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -2.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2451   -4.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -5.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -4.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -3.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -5.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -4.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 53  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 51  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 33  1  0  0  0  0
 10 16  1  6  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 14  1  0  0  0  0
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 15 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 48  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 55  1  0  0  0  0
 26 29  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60186015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAeIAAAA8QIAABYAAAACAAAAAHgAQCAAADSjhgAYAAAPAAgCIACVSUACAAAAgAgAICIEIAEgIUBoAwQAUQAAGlgCIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H35N3O3/c28-15-18-20-14-26-19(11-6-12-21(26)29)23(27(20)13-16-7-4-5-8-16)22(18)24(30)25-17-9-2-1-3-10-17/h6,11-12,16-18,20,22-23,28H,1-5,7-10,13-15H2,(H,25,30)/t18-,20-,22+,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXECPIYUTLFOFT-NEKRIBJYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
413.267842

> <PUBCHEM_MOLECULAR_FORMULA>
C24H35N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.553

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)C2C(C3CN4C(=O)C=CC=C4C2N3CC5CCCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3CC5CCCC5)CO

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.267842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  24  8
22  25  8
24  25  8
5  13  8
5  22  8
7  31  6
8  32  5
9  15  5

$$$$