69318780
  -OEChem-05122402322D

 61 62  0     1  0  0  0  0  0999 V2000
    2.8660   -4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
 14  6  1  6  0  0  0
  6 40  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
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 18 49  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 55  1  0  0  0  0
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 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69318780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADS7BkCQywIPAAACIAKVSUACCAAAhBwAIiIGIZogIYDLBk7GUIAhglgDIyAcciICKAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-[(3-chlorophenyl)carbamoyl]-7-oxo-octyl]-1-methyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-(3-chloroanilino)-1,8-dioxononan-2-yl]-1-methyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-(3-chloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-(3-chloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[(3-chlorophenyl)amino]-1,8-bis(oxidanylidene)nonan-2-yl]-1-methyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[(3-chlorophenyl)carbamoyl]-7-keto-octyl]-1-methyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32ClN3O3/c1-16(27)7-4-3-5-10-20(22(29)24-19-9-6-8-18(23)15-19)25-21(28)17-11-13-26(2)14-12-17/h6,8-9,15,17,20H,3-5,7,10-14H2,1-2H3,(H,24,29)(H,25,28)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NSWDLDREPLWNRY-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
421.2132196

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CCCCCC(C(=O)NC1=CC(=CC=C1)Cl)NC(=O)C2CCN(CC2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CCCCC[C@@H](C(=O)NC1=CC(=CC=C1)Cl)NC(=O)C2CCN(CC2)C

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.2132196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
14  6  6

$$$$