69950633
  -OEChem-05112409312D

 47 47  0     1  0  0  0  0  0999 V2000
    6.2087    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    7.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6106    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    8.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4766    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207    8.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192    8.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    8.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 47  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  9  6  1  6  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  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
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  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 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69950633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADSrBkCQywINAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk5HUIAhglgDIyAcYAAAKAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24ClN3O.ClH/c1-3-12(2)15(18)16(21)20-10-8-19(9-11-20)14-7-5-4-6-13(14)17;/h4-7,12,15H,3,8-11,18H2,1-2H3;1H/t12?,15-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ITJMZARFLHIOTE-GNFRJPFZSA-N

> <PUBCHEM_EXACT_MASS>
345.1374678

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
346.3

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

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

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.1374678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  16  3
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
9  6  6

$$$$