69067833
  -OEChem-04252404402D

 50 50  0     1  0  0  0  0  0999 V2000
    5.4860    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    4.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4860    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    8.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    7.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2181    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    3.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    3.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3941    6.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 50  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69067833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADarBkCQywINAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk5GUIAhglgDIyAcQAAAIAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26ClN3O.ClH/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;1H

> <PUBCHEM_IUPAC_INCHIKEY>
JKRPOGVOXBTGKW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
359.1531179

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
360.3

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

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

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.1531179

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
17  21  8
18  22  8
21  23  8
22  23  8
15  6  3

$$$$