67034757
  -OEChem-04262400082D

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    5.4641    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    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
    6.3301   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    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   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  3  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    1.0000    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
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    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
    4.5981    3.5000    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
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -4.0826    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
    4.5981    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -4.4750    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
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 39  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67034757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADSrBkCQywIPAAACIACVSUACCAAAhBwAAiIGIZogIYDLBk7GUIAhglgDIyAcYAQAKAAAAAAKAAAAAAAAABQAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,5-dichloroanilino)-1-(4-methyl-3-piperidyl)piperidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,5-dichloroanilino)-1-(4-methyl-3-piperidinyl)-2-piperidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,5-dichloroanilino)-1-(4-methylpiperidin-3-yl)piperidin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(3,5-dichloroanilino)-1-(4-methylpiperidin-3-yl)piperidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[3,5-bis(chloranyl)phenyl]amino]-1-(4-methylpiperidin-3-yl)piperidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,5-dichloroanilino)-1-(4-methyl-3-piperidyl)-2-piperidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23Cl2N3O/c1-11-4-5-20-10-16(11)22-6-2-3-15(17(22)23)21-14-8-12(18)7-13(19)9-14/h7-9,11,15-16,20-21H,2-6,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VWQVGWZPOPJJPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
355.1218178

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
356.3

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

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

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.1218178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
18  19  8
18  20  8
19  22  8
20  21  8
21  23  8
22  23  8
7  4  3
13  6  3
8  17  3

$$$$