69934950
  -OEChem-04252411032D

 36 37  0     1  0  0  0  0  0999 V2000
    2.8660   -4.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
 12  5  1  1  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69934950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQywINAAACIACVSUACCAAAhBwAIiIGIZogIYCLBk5GUIAhglgDIyAcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-1-[4-(4-chlorophenyl)-1-piperazinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-1-[4-(4-chlorophenyl)piperazino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18ClN3O/c1-10(15)13(18)17-8-6-16(7-9-17)12-4-2-11(14)3-5-12/h2-5,10H,6-9,15H2,1H3/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DHNJHTNHRSEXEY-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
267.1138399

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
267.75

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

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

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.1138399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
13  16  8
14  17  8
16  18  8
17  18  8
12  5  5

$$$$