56433547
  -OEChem-05231308372D

 61 63  0     1  0  0  0  0  0999 V2000
    2.0000   -6.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4 21  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 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 48  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
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 26 29  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56433547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADQrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07GUIAhglgDIyAcYAQAMAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-butanoyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-1-(1-oxobutyl)-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME>
1-butanoyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butanoyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-butyryl-N-[2-[4-(3-chlorophenyl)piperazino]-2-keto-ethyl]nipecotamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
CYASDJACWSWUJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
434.208469

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
434.95954

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.208469

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  25  8
23  26  8
25  28  8
26  29  8
28  30  8
29  30  8
9  14  3

$$$$