66591751
  -OEChem-05062409332D

 40 39  0     0  0  0  0  0  0999 V2000
    3.2087    4.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.7150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    5.2150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  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
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66591751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQwwIPAAACIACVSUACCAAAhBwAIiICIZogIYCLB05HUIAhglgDIyAcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-[4-(2-chloroanilino)-1-piperidyl]ethanone;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-[4-(2-chloroanilino)-1-piperidinyl]ethanone;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-1-[4-(2-chloroanilino)piperidin-1-yl]ethanone;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
2-amino-1-[4-(2-chloroanilino)piperidin-1-yl]ethanone;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-1-[4-[(2-chlorophenyl)amino]piperidin-1-yl]ethanone;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-[4-(2-chloroanilino)piperidino]ethanone;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18ClN3O.2ClH/c14-11-3-1-2-4-12(11)16-10-5-7-17(8-6-10)13(18)9-15;;/h1-4,10,16H,5-9,15H2;2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
RBRDCYCLEIWWIU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
339.067195

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20Cl3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
340.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1NC2=CC=CC=C2Cl)C(=O)CN.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1NC2=CC=CC=C2Cl)C(=O)CN.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.067195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$