55985910
  -OEChem-05082420542D

 63 66  0     1  0  0  0  0  0999 V2000
    4.5981    6.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  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
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    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
    8.0622   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.7500    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
    3.7320    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    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
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  7 58  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 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  2  0  0  0  0
 23 55  1  0  0  0  0
 24 26  2  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55985910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgIQAAAADQrBmCQwwIPAAACIAiVSUACCAAAhBwAIiAGIZogIYDrB07HUIAhglgDIyAcYgQAOAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31ClN4O2/c26-22-10-4-5-11-23(22)27-24(31)19-28-13-15-30(16-14-28)25(32)21-9-6-12-29(18-21)17-20-7-2-1-3-8-20/h1-5,7-8,10-11,21H,6,9,12-19H2,(H,27,31)

> <PUBCHEM_IUPAC_INCHIKEY>
GTWBWYZLDNMQDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
454.2135539

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
455.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)CC2=CC=CC=C2)C(=O)N3CCN(CC3)CC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)CC2=CC=CC=C2)C(=O)N3CCN(CC3)CC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
55.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.2135539

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
8  13  3

$$$$