67972139
  -OEChem-04252406522D

 46 48  0     1  0  0  0  0  0999 V2000
    4.5981    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    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
    2.8660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    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    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    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
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    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
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    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
    5.1350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 38  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67972139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADSrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk7GUIAhglgDIyAcYAQAKAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-chloroanilino)-1-(4-methyl-3-piperidyl)piperidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-chloroanilino)-1-(4-methyl-3-piperidinyl)-2-piperidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-chloroanilino)-1-(4-methylpiperidin-3-yl)piperidin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(3-chloroanilino)-1-(4-methylpiperidin-3-yl)piperidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3-chlorophenyl)amino]-1-(4-methylpiperidin-3-yl)piperidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-chloroanilino)-1-(4-methyl-3-piperidyl)-2-piperidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24ClN3O/c1-12-7-8-19-11-16(12)21-9-3-6-15(17(21)22)20-14-5-2-4-13(18)10-14/h2,4-5,10,12,15-16,19-20H,3,6-9,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZANJTCBNJBTILU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
321.1607901

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCNCC1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCNCC1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.1607901

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
6  3  3
12  5  3
7  16  3

$$$$