49789625
  -OEChem-05102411122D

 38 41  0     1  0  0  0  0  0999 V2000
    6.4781    1.0920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    2.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.2205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    1.5228    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051   -0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051   -1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.1214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9890    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6887   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170    1.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -1.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -2.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1495   -1.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1495   -0.6957    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 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  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 15  2  0  0  0  0
 10 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 27  1  0  0  0  0
 16 24  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHwQACAAADEyF3hOwj5IIFgikAyRiRASC+KBhKjgIiDQ2rJgfJqKksRukcCpkwBG+uAew0PMOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2,2,2-trifluoro-1-phenyl-ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2,2,2-trifluoro-1-phenylethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-phenylethanol

> <PUBCHEM_IUPAC_NAME>
1-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2,2-trifluoro-1-phenylethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2,2-tris(fluoranyl)-1-phenyl-ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2,2,2-trifluoro-1-phenyl-ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12F3NO3S/c19-18(20,21)17(23,12-4-2-1-3-5-12)16-22-13(9-26-16)11-6-7-14-15(8-11)25-10-24-14/h1-9,23H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
MOOWXUFMZSHWQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
379.04899890

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12F3NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)C3=CSC(=N3)C(C4=CC=CC=C4)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)C3=CSC(=N3)C(C4=CC=CC=C4)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.04899890

> <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  15  8
10  16  8
13  17  8
14  18  8
14  21  8
15  23  8
16  24  8
18  19  8
19  20  8
20  22  8
21  22  8
23  25  8
24  25  8
9  5  3
8  11  8
8  13  8

$$$$