9865384
  -OEChem-04262413292D

 49 51  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5718    3.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    3.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6541    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4641    2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0841    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4641    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  7 17  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9865384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHwIQAAAADArBniw+gJPIEACoAzV3VACCgCA1ByAI2KE4ZtgIYPLBl5GUIQhghgDIyYcYiACOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-chloro-4-fluoro-phenyl)-[4-fluoro-4-[[(5-methyl-2-pyridyl)methylamino]methyl]-1-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-4-fluoro-phenyl)-[4-fluoro-4-[[(5-methyl-2-pyridyl)methylamino]methyl]piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PKZXLMVXBZICTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
393.1419464

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClF2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
393.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.1419464

> <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>
16  18  8
16  19  8
17  20  8
18  21  8
19  22  8
20  24  8
21  23  8
22  23  8
24  25  8
25  26  8
7  17  8
7  26  8

$$$$