43048833
  -OEChem-05112409352D

 61 63  0     1  0  0  0  0  0999 V2000
    4.5981    6.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   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
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    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
    6.3301   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    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
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    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    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    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
    5.7932   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7976   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1900    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
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
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  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  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
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
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 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43048833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADQrBkCQywIPAAACIACVSUACCAAAhBwAIiAGIZogIYDrB07HUIAhglgDIyAcYAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chlorophenyl)-2-[4-[1-(2-methylpropanoyl)piperidine-3-carbonyl]piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chlorophenyl)-2-[4-[[1-(2-methyl-1-oxopropyl)-3-piperidinyl]-oxomethyl]-1-piperazinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chlorophenyl)-2-[4-[1-(2-methylpropanoyl)piperidine-3-carbonyl]piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-chlorophenyl)-2-[4-[1-(2-methylpropanoyl)piperidine-3-carbonyl]piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chlorophenyl)-2-[4-[1-(2-methylpropanoyl)piperidin-3-yl]carbonylpiperazin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-chlorophenyl)-2-[4-(1-isobutyrylnipecotoyl)piperazino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31ClN4O3/c1-16(2)21(29)27-9-5-6-17(14-27)22(30)26-12-10-25(11-13-26)15-20(28)24-19-8-4-3-7-18(19)23/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IYEXKWLJNLABJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
434.2084686

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
435.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)N1CCCC(C1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)N1CCCC(C1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.2084686

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
9  14  3

$$$$