44142729
  -OEChem-04242420582D

 77 81  0     1  0  0  0  0  0999 V2000
    8.9282   -6.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -6.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    7.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    7.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   -7.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738   -6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429   -7.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -6.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -4.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    6.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6927   -5.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4737    8.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    8.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    7.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448   -7.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000   -8.1929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0754   -5.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2638   -5.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513   -8.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3093   -8.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7445   -7.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578   -6.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -4.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -5.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -5.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -4.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -3.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -2.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 23  2  0  0  0  0
  3 25  2  0  0  0  0
  4 39  2  0  0  0  0
  5 17  1  0  0  0  0
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  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 66  1  0  0  0  0
  8 34  1  0  0  0  0
  8 39  1  0  0  0  0
  8 77  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 30  1  0  0  0  0
 28 67  1  0  0  0  0
 29 31  2  0  0  0  0
 29 68  1  0  0  0  0
 30 34  2  0  0  0  0
 30 69  1  0  0  0  0
 31 34  1  0  0  0  0
 31 70  1  0  0  0  0
 32 36  1  0  0  0  0
 32 71  1  0  0  0  0
 33 37  2  0  0  0  0
 33 72  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 39  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
883

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAGAAAAYAAAAA8YIAAAAAAAAABQAAAHgAQAAAADSjBmAQywIPAAACIAiVSUACCAAAlAgAIiAEIZMgIIDrA1ZGEIQhglgDIyYcYiYCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H38N4O4/c1-34(27-16-17-27)30(38)23-10-14-25(15-11-23)32-28(36)19-21-8-12-26(13-9-21)33-29(37)24-7-4-18-35(20-24)31(39)22-5-2-3-6-22/h8-15,22,24,27H,2-7,16-20H2,1H3,(H,32,36)(H,33,37)

> <PUBCHEM_IUPAC_INCHIKEY>
BXEPDDCGRCKMTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
530.28930571

> <PUBCHEM_MOLECULAR_FORMULA>
C31H38N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
530.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCCN(C4)C(=O)C5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4CCCN(C4)C(=O)C5CCCC5

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.28930571

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
18  23  3
26  28  8
26  29  8
27  32  8
27  33  8
28  30  8
29  31  8
30  34  8
31  34  8
32  36  8
33  37  8
35  36  8
35  37  8

$$$$