7936328
  -OEChem-05082414482D

 40 43  0     0  0  0  0  0  0999 V2000
    4.6783    3.7688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -3.9641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -3.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -2.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    4.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 26  1  0  0  0  0
 16 31  1  0  0  0  0
 17 27  1  0  0  0  0
 17 32  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7936328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwQAAAAADAyB3hAwz7IIFAisAyTyTACD+KBlKjhImD02bNgMJrLktZuGOyjmwBHo6YeYyDCOQAAAAAAIAQCAAAAAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(trifluoromethyl)benzoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate

> <PUBCHEM_IUPAC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(trifluoromethyl)benzoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H12F3NO2S/c22-21(23,24)14-11-9-13(10-12-14)20(26)27-17-7-3-1-5-15(17)19-25-16-6-2-4-8-18(16)28-19/h1-12H

> <PUBCHEM_IUPAC_INCHIKEY>
KDZKMUKYYHHDCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
399.05408429

> <PUBCHEM_MOLECULAR_FORMULA>
C21H12F3NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)OC(=O)C4=CC=C(C=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)OC(=O)C4=CC=C(C=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.05408429

> <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>
1  10  8
1  9  8
10  11  8
10  16  8
11  17  8
12  15  8
13  19  8
14  21  8
14  22  8
15  20  8
16  26  8
17  27  8
18  24  8
18  25  8
19  20  8
21  24  8
22  25  8
26  27  8
7  11  8
7  9  8
8  12  8
8  13  8

$$$$