67158742
  -OEChem-04242406442D

 43 45  0     1  0  0  0  0  0999 V2000
    4.5981   -3.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  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
 11 16  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 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  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 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67158742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADQrBkCQwwIPAAACIACVSUACCAAAhBwAIisEIZogIYDrB05GUIAhglgDIyAcYAQAMAABAAAIAAAQAAIAABAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(3S)-3-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(3,4-dichlorophenyl)-1-piperazinyl]-[(3S)-3-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(3<I>S</I>)-piperidin-3-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(3,4-dichlorophenyl)piperazino]-[(3S)-3-piperidyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21Cl2N3O/c17-14-4-3-13(10-15(14)18)20-6-8-21(9-7-20)16(22)12-2-1-5-19-11-12/h3-4,10,12,19H,1-2,5-9,11H2/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IHGIABVJRYNDDX-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
341.1061677

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
342.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CNC1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](CNC1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
35.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.1061677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
7  10  6

$$$$