2525981
  -OEChem-06192423162D

 34 36  0     0  0  0  0  0  0999 V2000
   10.7619   -0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  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 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2525981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgIAAAAADQ/BlkQwxrMIFECoAaVyVASCiCAvYiAImCG/bNhOJrLEtbvPOSjkxhHY6Ye8SAAKAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(1,3-benzoxazol-2-yl)-1-piperidyl]-2-chloro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-chloroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-chloranyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(1,3-benzoxazol-2-yl)piperidino]-2-chloro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15ClN2O2/c15-9-13(18)17-7-5-10(6-8-17)14-16-11-3-1-2-4-12(11)19-14/h1-4,10H,5-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
DUKMRADGWGAUSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
278.0822054

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NC3=CC=CC=C3O2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NC3=CC=CC=C3O2)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.0822054

> <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>
13  14  8
13  16  8
14  17  8
16  18  8
17  19  8
18  19  8
2  11  8
2  13  8
5  11  8
5  14  8

$$$$
