44825554
  -OEChem-05052415462D

 80 84  0     0  0  0  0  0  0999 V2000
    5.4641   -7.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    8.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    8.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5271    7.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    8.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5359    9.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205    9.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    8.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2646   -6.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -6.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -8.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -8.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -6.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6762   -5.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -5.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    5.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    6.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 25  2  0  0  0  0
  3 26  2  0  0  0  0
  4 40  2  0  0  0  0
  5 19  1  0  0  0  0
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  6  9  1  0  0  0  0
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  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 69  1  0  0  0  0
  8 31  1  0  0  0  0
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  8 78  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 18  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 70  1  0  0  0  0
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 31 35  2  0  0  0  0
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 32 72  1  0  0  0  0
 33 37  1  0  0  0  0
 33 73  1  0  0  0  0
 34 38  2  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 40  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
899

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAGAAAAAAAAAA8YMEAAAAAAAABQAAAHgAQAAAADSjBmAQywIPAAACIAiVSUACCAAAlAgAIiAEIZMgIIDLAlZGEIQhglgDIyYcciICOCAAAQAAAAAAQAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(cyclohexanecarbonyl)-N-[4-[2-[3-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxo-ethyl]phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[cyclohexyl(oxo)methyl]-N-[4-[2-[3-[[cyclopropyl(methyl)amino]-oxomethyl]anilino]-2-oxoethyl]phenyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(cyclohexanecarbonyl)-<I>N</I>-[4-[2-[3-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(cyclohexanecarbonyl)-N-[4-[2-[3-[cyclopropyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclohexylcarbonyl-N-[4-[2-[[3-[cyclopropyl(methyl)carbamoyl]phenyl]amino]-2-oxidanylidene-ethyl]phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(cyclohexanecarbonyl)-N-[4-[2-[3-[cyclopropyl(methyl)carbamoyl]anilino]-2-keto-ethyl]phenyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H40N4O4/c1-35(28-14-15-28)31(39)25-8-5-9-27(21-25)33-29(37)20-22-10-12-26(13-11-22)34-30(38)23-16-18-36(19-17-23)32(40)24-6-3-2-4-7-24/h5,8-13,21,23-24,28H,2-4,6-7,14-20H2,1H3,(H,33,37)(H,34,38)

> <PUBCHEM_IUPAC_INCHIKEY>
LLHZUEVPFOEUTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
544.30495577

> <PUBCHEM_MOLECULAR_FORMULA>
C32H40N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
544.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CC1)C(=O)C2=CC(=CC=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCN(CC4)C(=O)C5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CC1)C(=O)C2=CC(=CC=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCN(CC4)C(=O)C5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.30495577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
27  29  8
27  30  8
28  33  8
28  34  8
29  31  8
30  32  8
31  35  8
32  35  8
33  37  8
34  38  8
36  37  8
36  38  8

$$$$