69950920
  -OEChem-05082411182D

 45 45  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    3.9650    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
    7.9407    5.6200    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
    5.3426    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    7.1200    0.0000 N   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
    3.6106    5.1200    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
    3.6106    4.1200    0.0000 C   0  0  0  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
    5.3426    7.1200    0.0000 C   0  0  2  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
    6.2087    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    7.1200    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
    7.9407    6.6200    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
    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
    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
    5.5547    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
    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
    5.8796    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6072    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    7.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    7.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    8.4300    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
    3.0737    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
    9.3437    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    7.7400    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 18  1  0  0  0  0
  2 45  1  0  0  0  0
  3 13  2  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
 14  7  1  1  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69950920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQwwINAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk5HUIAhglgDIyAccAwAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-4-amino-5-[4-(2-chlorophenyl)piperazin-1-yl]-5-oxo-pentanamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-4-amino-5-[4-(2-chlorophenyl)-1-piperazinyl]-5-oxopentanamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-4-amino-5-[4-(2-chlorophenyl)piperazin-1-yl]-5-oxopentanamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(4S)-4-amino-5-[4-(2-chlorophenyl)piperazin-1-yl]-5-oxopentanamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-azanyl-5-[4-(2-chlorophenyl)piperazin-1-yl]-5-oxidanylidene-pentanamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-4-amino-5-[4-(2-chlorophenyl)piperazino]-5-keto-valeramide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21ClN4O2.ClH/c16-11-3-1-2-4-13(11)19-7-9-20(10-8-19)15(22)12(17)5-6-14(18)21;/h1-4,12H,5-10,17H2,(H2,18,21);1H/t12-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUHUOHMLOMAIKA-YDALLXLXSA-N

> <PUBCHEM_EXACT_MASS>
360.1119813

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
361.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C(CCC(=O)N)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC=C2Cl)C(=O)[C@H](CCC(=O)N)N.Cl

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.1119813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
15  18  8
15  19  8
18  20  8
19  21  8
20  23  8
21  23  8
14  7  5

$$$$