52908095
  -OEChem-06192423232D

 42 43  0     0  0  0  0  0  0999 V2000
    2.0000   -3.3453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    1.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    0.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    1.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    3.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    2.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    2.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402    3.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681    3.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    3.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    3.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    3.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  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
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52908095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAABYAAAAAAAAAAHgIAAAAADQPBgEQAAAMAAAAIAAEQEAAAAAAAAAAAAAEIAABAABIAgABEAAAABgCAAAEUAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(azepane-1-carbonyl)-1-piperidyl]-2-chloro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[1-azepanyl(oxo)methyl]-1-piperidinyl]-2-chloroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(azepan-1-ylcarbonyl)piperidin-1-yl]-2-chloranyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(azepane-1-carbonyl)piperidino]-2-chloro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23ClN2O2/c15-11-13(18)16-9-5-12(6-10-16)14(19)17-7-3-1-2-4-8-17/h12H,1-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
MTGHNEJOAHCQBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
286.1448057

> <PUBCHEM_MOLECULAR_FORMULA>
C14H23ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
286.80

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CC1)C(=O)C2CCN(CC2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)C(=O)C2CCN(CC2)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.1448057

> <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

$$$$
