69950485
  -OEChem-05122421022D

 44 44  0     1  0  0  0  0  0999 V2000
    3.0000    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    7.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7320    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    6.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
 11  6  1  1  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  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
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69950485

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADSrBkCQywINAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk5HUIAhglgDIyAcQAAAIAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22ClN3O.ClH/c1-11(2)14(17)15(20)19-9-7-18(8-10-19)13-6-4-3-5-12(13)16;/h3-6,11,14H,7-10,17H2,1-2H3;1H/t14-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
AIGLAEAXRHZVJT-UQKRIMTDSA-N

> <PUBCHEM_EXACT_MASS>
331.1218178

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N.Cl

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.1218178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
11  6  5

$$$$