9372273
  -OEChem-04192421222D

 55 57  0     1  0  0  0  0  0999 V2000
    4.5981    5.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  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 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9372273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADQrBkCQywIPAAACIACVSUACCAAAhBwAIiAGIZogIYDrB07HUIAhglgDIyAcYAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(3S)-1-acetylnipecotoyl]piperazino]-N-(2-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27ClN4O3/c1-15(26)25-8-4-5-16(13-25)20(28)24-11-9-23(10-12-24)14-19(27)22-18-7-3-2-6-17(18)21/h2-3,6-7,16H,4-5,8-14H2,1H3,(H,22,27)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LQVJEJAQBIJNDA-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
406.1771684

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.9

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC[C@@H](C1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.1771684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
9  13  5

$$$$