46942956
  -OEChem-04262420562D

 38 40  0     1  0  0  0  0  0999 V2000
    5.4791    0.1390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -4.4488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -5.4488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    5.4488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    4.9420    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    4.1285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701   -1.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.1390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.4488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6701   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -0.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -2.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -2.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    1.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    2.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -4.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46942956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IcBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQACAAADEyF3hiygZIIEgikAyRiRASC8KBhCjgIiDQwLJgKJqKgkRGEcAhkwAG4mAeQwOAOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]thiazol-2-yl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-2-thiazolyl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3,4-bis(fluoranyl)phenyl]-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-difluorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]thiazol-2-yl]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12F5NOS/c1-17(25,11-5-6-13(19)14(20)8-11)16-24-15(9-26-16)10-3-2-4-12(7-10)18(21,22)23/h2-9,25H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KWQUSCJFUSEKAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
385.05597599

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12F5NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=C(C=C1)F)F)(C2=NC(=CS2)C3=CC(=CC=C3)C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=C(C=C1)F)F)(C2=NC(=CS2)C3=CC(=CC=C3)C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.05597599

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  11  8
1  17  8
10  14  8
10  15  8
13  17  8
14  19  8
15  20  8
16  18  8
16  22  8
18  21  8
19  23  8
20  23  8
21  24  8
22  25  8
24  25  8
9  7  3
8  11  8
8  13  8

$$$$