67479862
  -OEChem-05062404572D

 39 40  0     1  0  0  0  0  0999 V2000
    5.1350    0.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9050    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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 10  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67479862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQywINAAACIACVSUACCAAAhBwAIiICIZogIYCLB05HUIAhghgDIyAcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-[4-(2-chloro-N-methyl-anilino)-1-piperidyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-[4-(2-chloro-N-methylanilino)-1-piperidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-1-[4-(2-chloro-<I>N</I>-methylanilino)piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-amino-1-[4-(2-chloro-N-methylanilino)piperidin-1-yl]ethanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-[4-(2-chloro-N-methyl-anilino)piperidino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20ClN3O/c1-17(13-5-3-2-4-12(13)15)11-6-8-18(9-7-11)14(19)10-16/h2-5,11H,6-10,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IVBQAKYVZZWEEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
281.1294900

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
281.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCN(CC1)C(=O)CN)C2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCN(CC1)C(=O)CN)C2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.1294900

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$