55904754
  -OEChem-04242422152D

 52 53  0     0  0  0  0  0  0999 V2000
    7.1962    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    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
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    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
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    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
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55904754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADQrBkCQywIPAAACIACVSUACCAAAhBwAIiAGIZogIYDLBk7HUIAhglgDIyAcUAAAKAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-butanoyl-N-[2-(2-chloroanilino)-2-oxo-ethyl]-N-methyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-1-(1-oxobutyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butanoyl-<I>N</I>-[2-(2-chloroanilino)-2-oxoethyl]-<I>N</I>-methylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-butanoyl-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butanoyl-N-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]-N-methyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-butyryl-N-[2-(2-chloroanilino)-2-keto-ethyl]-N-methyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26ClN3O3/c1-3-6-18(25)23-11-9-14(10-12-23)19(26)22(2)13-17(24)21-16-8-5-4-7-15(16)20/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JUKPLPNJKVVGTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
379.1662694

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
379.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N1CCC(CC1)C(=O)N(C)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N1CCC(CC1)C(=O)N(C)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.1662694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$