69067834
  -OEChem-05142409042D

 48 49  0     1  0  0  0  0  0999 V2000
    3.8660   -4.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4050    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    2.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    3.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69067834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADarBkCQywINAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk5GUIAhglgDIyAcQAAAIAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazin-1-yl]-3-methyl-butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-[4-(4-chlorophenyl)-3,3-dimethyl-1-piperazinyl]-3-methyl-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methylbutan-1-one

> <PUBCHEM_IUPAC_NAME>
2-amino-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methylbutan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazin-1-yl]-3-methyl-butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazino]-3-methyl-butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26ClN3O/c1-12(2)15(19)16(22)20-9-10-21(17(3,4)11-20)14-7-5-13(18)6-8-14/h5-8,12,15H,9-11,19H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
AHNZZIJZVLHXOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
323.1764402

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.9

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

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

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.1764402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
13  16  8
13  17  8
16  20  8
17  21  8
20  22  8
21  22  8
14  5  3

$$$$