129051179
  -OEChem-06142410192D

 48 50  0     0  0  0  0  0  0999 V2000
    5.1350    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  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 23  2  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  3  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIAAAAADCvBmEQwwIMAAADIGiVSUAiCAAAlAgAIiAEIZMhIIDLA1ZHEIQhghgDIyYcYiECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[1-(3-ethynylbenzoyl)-4-piperidyl]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[1-[(3-ethynylphenyl)-oxomethyl]-4-piperidinyl]-N-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[1-(3-ethynylbenzoyl)piperidin-4-yl]-<I>N</I>-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[1-(3-ethynylbenzoyl)piperidin-4-yl]-N-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[1-(3-ethynylphenyl)carbonylpiperidin-4-yl]-N-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[1-(3-ethynylbenzoyl)-4-piperidyl]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClN2O2/c1-2-17-7-6-8-18(15-17)22(27)24-13-11-20(12-14-24)25(21(26)16-23)19-9-4-3-5-10-19/h1,3-10,15,20H,11-14,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
AOMPIUUSFRUOCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
380.1291556

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1=CC(=CC=C1)C(=O)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC1=CC(=CC=C1)C(=O)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.1291556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  15  8
12  16  8
14  18  8
14  19  8
15  20  8
16  21  8
18  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  25  8

$$$$
