44825714
  -OEChem-04192406192D

 80 84  0     1  0  0  0  0  0999 V2000
    5.4641    7.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    8.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    9.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    9.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    5.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -7.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -7.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -9.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9875   -5.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6762   -5.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611   -7.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611   -9.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  2  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
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  5  9  1  0  0  0  0
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  8 26  1  0  0  0  0
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  8 71  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 45  1  0  0  0  0
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 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 20  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 23 63  1  0  0  0  0
 24 28  2  0  0  0  0
 24 64  1  0  0  0  0
 25 29  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
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 27 31  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 67  1  0  0  0  0
 29 37  2  0  0  0  0
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 31 69  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 39  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 40  1  0  0  0  0
 37 76  1  0  0  0  0
 38 41  2  0  0  0  0
 38 77  1  0  0  0  0
 40 42  2  0  0  0  0
 40 78  1  0  0  0  0
 41 42  1  0  0  0  0
 41 79  1  0  0  0  0
 42 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
938

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAGAAAAAAAAAA8YMEAAAAAAAABUAAAHgAQAAAADSjBmAQywIPAAACIAiVSUACCAAAlAgAIiAEIZMgIIDrA1ZGEIQhglgDIyYcciYCOCAAAQAAAAAAQAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H38N4O4/c1-37(30-17-18-30)34(42)26-9-5-11-29(22-26)35-31(39)21-25-12-15-28(16-13-25)36-33(41)27-10-6-20-38(23-27)32(40)19-14-24-7-3-2-4-8-24/h2-5,7-9,11-13,15-16,22,27,30H,6,10,14,17-21,23H2,1H3,(H,35,39)(H,36,41)

> <PUBCHEM_IUPAC_INCHIKEY>
MUGAGTIQQJWNBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
566.28930571

> <PUBCHEM_MOLECULAR_FORMULA>
C34H38N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
566.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CC1)C(=O)C2=CC(=CC=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCCN(C4)C(=O)CCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CC1)C(=O)C2=CC(=CC=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCCN(C4)C(=O)CCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
566.28930571

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  19  3
20  23  8
20  24  8
23  26  8
24  28  8
26  30  8
27  31  8
27  32  8
28  30  8
29  37  8
29  38  8
31  35  8
32  36  8
33  35  8
33  36  8
37  40  8
38  41  8
40  42  8
41  42  8

$$$$