70751160
  -OEChem-04192410382D

 46 48  0     0  0  0  0  0  0999 V2000
    2.0000    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    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
    4.5981   -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
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    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
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    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
    4.5981    4.0000    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
    4.8101   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.3100    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
    3.7320    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70751160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHgIQAAAADQrBkCQywIPAAACIAiVSUACCAAAhBwAIiAGIZsgIYCrJ07HUIAhglgDIyYcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chlorophenyl)-4-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chlorophenyl)-4-[oxo-(2-oxo-6-propan-2-yl-1H-pyridin-3-yl)methyl]-2-piperazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-chlorophenyl)-4-(2-oxo-6-propan-2-yl-1<I>H</I>-pyridine-3-carbonyl)piperazin-2-one

> <PUBCHEM_IUPAC_NAME>
1-(2-chlorophenyl)-4-(2-oxo-6-propan-2-yl-1H-pyridine-3-carbonyl)piperazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chlorophenyl)-4-[(2-oxidanylidene-6-propan-2-yl-1H-pyridin-3-yl)carbonyl]piperazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chlorophenyl)-4-(6-isopropyl-2-keto-1H-pyridine-3-carbonyl)piperazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClN3O3/c1-12(2)15-8-7-13(18(25)21-15)19(26)22-9-10-23(17(24)11-22)16-6-4-3-5-14(16)20/h3-8,12H,9-11H2,1-2H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZPYBABNDDZNTQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
373.1193192

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
373.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C(=O)N1)C(=O)N2CCN(C(=O)C2)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C(=O)N1)C(=O)N2CCN(C(=O)C2)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.1193192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13  20  8
13  21  8
14  17  8
14  18  8
16  19  8
18  19  8
20  24  8
21  25  8
24  26  8
25  26  8
7  16  8
7  17  8

$$$$