44142722
  -OEChem-04192416102D

 74 78  0     1  0  0  0  0  0999 V2000
    8.9282   -6.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191   -7.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6262   -6.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850   -7.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    7.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    7.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7412   -6.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    6.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3202   -7.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0795   -8.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251   -6.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4657   -5.8424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0455   -8.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4839   -7.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    7.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    8.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    8.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    7.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -4.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -5.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -5.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -4.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -3.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -3.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 24  2  0  0  0  0
  4 38  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  7 63  1  0  0  0  0
  8 33  1  0  0  0  0
  8 38  1  0  0  0  0
  8 74  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 64  1  0  0  0  0
 28 32  2  0  0  0  0
 28 65  1  0  0  0  0
 29 35  1  0  0  0  0
 29 66  1  0  0  0  0
 30 36  2  0  0  0  0
 30 67  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
870

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAGABgAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADSjBmAQywIPAAACIAiVSUACCAAAlAgAIiAEIZMgIIDrA1ZGEIQhglgDIyYcYiYCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H36N4O4/c1-33(26-15-16-26)29(37)22-9-13-24(14-10-22)31-27(35)18-20-7-11-25(12-8-20)32-28(36)23-6-3-17-34(19-23)30(38)21-4-2-5-21/h7-14,21,23,26H,2-6,15-19H2,1H3,(H,31,35)(H,32,36)

> <PUBCHEM_IUPAC_INCHIKEY>
OYNWDXRAAUDHLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
516.27365564

> <PUBCHEM_MOLECULAR_FORMULA>
C30H36N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
516.6

> <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)C5CCC5

> <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)C5CCC5

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.27365564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
17  22  3
25  27  8
25  28  8
26  29  8
26  30  8
27  31  8
28  32  8
29  35  8
30  36  8
31  33  8
32  33  8
34  35  8
34  36  8

$$$$