70737510
  -OEChem-05122402402D

 35 36  0     1  0  0  0  0  0999 V2000
    2.0000   -1.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70737510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQywINAAACIACVSUACCAAAhBwAIiAGIZogIYCLBk7HUIAhglgDIyAcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(2-chlorophenyl)-3-oxo-piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-chlorophenyl)-3-oxo-1-piperazinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-chlorophenyl)-3-oxidanylidene-piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(2-chlorophenyl)-3-keto-piperazino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16ClN3O2/c1-9(13(15)19)16-6-7-17(12(18)8-16)11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H2,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
BGRTVQRRNINXIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
281.0931045

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)N)N1CCN(C(=O)C1)C2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)N)N1CCN(C(=O)C1)C2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.0931045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  13  3
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$