6520650
  -OEChem-05072401052D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783   -0.2628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.9335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.9335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 40  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 23  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6520650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQACAAADAiB3hAwybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYkQIOQAAAAAAAAQCAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14F3NO2S/c20-19(21,22)14-8-5-12(6-9-14)11-13(7-10-17(24)25)18-23-15-3-1-2-4-16(15)26-18/h1-6,8-9,11H,7,10H2,(H,24,25)/b13-11+

> <PUBCHEM_IUPAC_INCHIKEY>
YMIVIBGGFMZJCU-ACCUITESSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
377.06973435

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14F3NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC=C(C=C3)C(F)(F)F)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=CC=C(C=C3)C(F)(F)F)/CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.06973435

> <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>
1

> <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  14  8
13  16  8
13  17  8
14  15  8
14  21  8
15  22  8
16  19  8
17  20  8
18  19  8
18  20  8
21  24  8
22  25  8
24  25  8
7  10  8
7  15  8

$$$$