2823168
  -OEChem-05221310322D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3465    4.5173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.3487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.6167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  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 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2823168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHwIAAAAADQrhnjYyyPMIFACoAyTyTACCgCAhByAImCE4ZpgIIPLB09HGJAhkgADIyAc0gIAOAAAAIAACABAAAABAAAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[8-chloro-2-(trifluoromethyl)-4-quinolyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[8-chloro-2-(trifluoromethyl)-4-quinolinyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[8-chloranyl-2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[8-chloro-2-(trifluoromethyl)-4-quinolyl]isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClF3N2O2/c1-2-26-17(25)11-6-8-24(9-7-11)14-10-15(18(20,21)22)23-16-12(14)4-3-5-13(16)19/h3-5,10-11H,2,6-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZDZGXTGRXOPMQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
386.10089

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClF3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.79593

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCN(CC1)C2=CC(=NC3=C2C=CC=C3Cl)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCN(CC1)C2=CC(=NC3=C2C=CC=C3Cl)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.10089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  16  8
14  17  8
16  18  8
16  20  8
17  19  8
18  21  8
20  23  8
21  25  8
23  25  8
8  18  8
8  19  8

$$$$