56013691
  -OEChem-05072409272D

 66 68  0     0  0  0  0  0  0999 V2000
    8.9282    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    7.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    7.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 52  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 53  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 58  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 59  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  2  0  0  0  0
 28 63  1  0  0  0  0
 29 31  2  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56013691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABAAAAHgAQAAAADCjBmAQxAIPAAACIAiFSEACCAAAgAAAIiIEIBIiIICqA0RGEIAholyKIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(benzylcarbamoyl)-3-[4-(cyclohexylcarbamoylamino)-1-piperidyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[[(cyclohexylamino)-oxomethyl]amino]-1-piperidinyl]-N-[oxo-[(phenylmethyl)amino]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(benzylcarbamoyl)-3-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-(benzylcarbamoyl)-3-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]-N-[(phenylmethyl)carbamoyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(benzylcarbamoyl)-3-[4-(cyclohexylcarbamoylamino)piperidino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H35N5O3/c29-21(27-22(30)24-17-18-7-3-1-4-8-18)13-16-28-14-11-20(12-15-28)26-23(31)25-19-9-5-2-6-10-19/h1,3-4,7-8,19-20H,2,5-6,9-17H2,(H2,25,26,31)(H2,24,27,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
WIKOYAZWWJYVLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
429.27399000

> <PUBCHEM_MOLECULAR_FORMULA>
C23H35N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
429.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)NC2CCN(CC2)CCC(=O)NC(=O)NCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)NC2CCN(CC2)CCC(=O)NC(=O)NCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.27399000

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$