44825537
  -OEChem-04162413102D

 80 84  0     1  0  0  0  0  0999 V2000
    9.7942   -6.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -7.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3923   -7.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -7.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    7.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    7.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    6.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    6.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -6.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -6.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -7.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -5.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -5.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -7.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -7.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689   -6.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -5.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -3.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -7.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689   -6.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -3.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -2.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -2.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    7.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    8.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    8.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    7.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    6.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    6.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    6.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    6.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  2  0  0  0  0
  3 27  2  0  0  0  0
  4 38  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  6 61  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 80  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 41  1  0  0  0  0
 10 13  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 14  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 46  1  0  0  0  0
 13 16  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 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 25  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
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 70  1  0  0  0  0
 29 32  2  0  0  0  0
 29 71  1  0  0  0  0
 30 34  2  0  0  0  0
 30 36  1  0  0  0  0
 31 33  2  0  0  0  0
 31 72  1  0  0  0  0
 32 33  1  0  0  0  0
 32 73  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 74  1  0  0  0  0
 35 38  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 39  2  0  0  0  0
 36 77  1  0  0  0  0
 37 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 78  1  0  0  0  0
 40 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
889

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAABQAAAHgAQAAAADQjBmAQwwIPAAACIAiVSUACCAAAlAgAIiAEIZMgIIDrA1ZGEIQhglgDIyYcciYCOCAAAQAAAAAAQAACAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[cyclohexyl(oxo)methyl]-N-[4-[2-oxo-2-[3-[oxo(1-pyrrolidinyl)methyl]anilino]ethyl]phenyl]-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(cyclohexanecarbonyl)-<I>N</I>-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(cyclohexanecarbonyl)-N-[4-[2-keto-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H40N4O4/c37-29(33-28-12-6-10-25(21-28)32(40)35-17-4-5-18-35)20-23-13-15-27(16-14-23)34-30(38)26-11-7-19-36(22-26)31(39)24-8-2-1-3-9-24/h6,10,12-16,21,24,26H,1-5,7-9,11,17-20,22H2,(H,33,37)(H,34,38)

> <PUBCHEM_IUPAC_INCHIKEY>
KZVIQZKLCOSRNN-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>
C1CCC(CC1)C(=O)N2CCCC(C2)C(=O)NC3=CC=C(C=C3)CC(=O)NC4=CC=CC(=C4)C(=O)N5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(=O)N2CCCC(C2)C(=O)NC3=CC=C(C=C3)CC(=O)NC4=CC=CC(=C4)C(=O)N5CCCC5

> <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>
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  21  3
26  28  8
26  29  8
28  31  8
29  32  8
30  34  8
30  36  8
31  33  8
32  33  8
34  37  8
36  39  8
37  40  8
39  40  8

$$$$