24792504
  -OEChem-05062416522D

 62 63  0     0  0  0  0  0  0999 V2000
    7.0749    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   12.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390   12.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711   13.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050   13.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050   11.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390   13.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   11.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816   12.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   13.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   11.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816   12.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8036   13.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   13.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   11.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8036   11.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270   13.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284   12.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    8.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    8.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    7.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 16  2  0  0  0  0
  3 26  2  0  0  0  0
  4 33  1  0  0  0  0
  4 61  1  0  0  0  0
  5 34  1  0  0  0  0
  5 62  1  0  0  0  0
  6 33  2  0  0  0  0
  7 34  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  1  0  0  0  0
  9 53  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
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 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 25 55  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24792504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIQCAAADArBmCQwyIPAAgCIAiXSWAKCAAAlBwAIiIHIZsgJYDLBl7GUIQhglgDJyYcYiYCeDAAAAAAAAAAYAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-chlorophenyl)ethylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(4-chlorophenyl)ethylamino]-N-[4-[oxo(1-piperidinyl)methyl]phenyl]acetamide;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-chlorophenyl)ethylamino]-<I>N</I>-[4-(piperidine-1-carbonyl)phenyl]acetamide;oxalic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-chlorophenyl)ethylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-chlorophenyl)ethylamino]-N-(4-piperidin-1-ylcarbonylphenyl)ethanamide;ethanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-chlorophenyl)ethylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26ClN3O2.C2H2O4/c23-19-8-4-17(5-9-19)12-13-24-16-21(27)25-20-10-6-18(7-11-20)22(28)26-14-2-1-3-15-26;3-1(4)2(5)6/h4-11,24H,1-3,12-16H2,(H,25,27);(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
LOHPOVQDZLAPMV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
489.1666633

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
489.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)CNCCC3=CC=C(C=C3)Cl.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)CNCCC3=CC=C(C=C3)Cl.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.1666633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  21  8
19  22  8
20  21  8
20  22  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$