67275149
  -OEChem-05102418232D

 49 52  0     0  0  0  0  0  0999 V2000
    5.5682    2.7183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    4.4503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    4.0843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9343    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -3.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -3.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -4.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -3.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -0.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -0.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -0.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -0.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    2.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -2.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8003    4.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033    1.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -4.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033    3.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -5.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -4.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
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  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  2  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  9 33  1  0  0  0  0
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 10 35  1  0  0  0  0
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 18 41  1  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 20 42  1  0  0  0  0
 21 27  2  0  0  0  0
 21 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
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 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67275149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAACAAADQzBnhQ8xvMIEgCgAzRnRACCgCAxIiAI2CA+bJgIJuLC0dOEdAhkwBHI2AewwPAOgEABAAASAAAAgAIAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-piperidyl]quinolin-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-piperidinyl]-6-quinolinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]quinolin-6-ol

> <PUBCHEM_IUPAC_NAME>
4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]quinolin-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]quinolin-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[2-(trifluoromethyl)benzyl]piperidino]quinolin-6-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F3N2O/c23-22(24,25)19-4-2-1-3-16(19)13-15-8-11-27(12-9-15)21-7-10-26-20-6-5-17(28)14-18(20)21/h1-7,10,14-15,28H,8-9,11-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
BBNSWVAERBAERN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
386.16059778

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1CC2=CC=CC=C2C(F)(F)F)C3=C4C=C(C=CC4=NC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1CC2=CC=CC=C2C(F)(F)F)C3=C4C=C(C=CC4=NC=C3)O

> <PUBCHEM_CACTVS_TPSA>
36.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.16059778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  15  8
13  17  8
14  16  8
14  18  8
15  19  8
15  21  8
16  20  8
17  24  8
18  23  8
19  26  8
20  25  8
21  27  8
23  25  8
26  28  8
27  28  8
6  19  8
6  24  8

$$$$