35746191
  -OEChem-05112421442D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6783    1.7378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.6651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.6651    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 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 25  1  0  0  0  0
  5 37  1  0  0  0  0
  6 25  2  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35746191

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQACAAADAiB3hAwybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkwADoyAc0gIAOgAAAAAAQAQAAAAAAACACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl]but-3-enoic acid

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

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

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12F3NO2S/c19-18(20,21)13-6-2-1-5-11(13)9-12(10-16(23)24)17-22-14-7-3-4-8-15(14)25-17/h1-9H,10H2,(H,23,24)/b12-9-

> <PUBCHEM_IUPAC_INCHIKEY>
MQZTWPLJGRESND-XFXZXTDPSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
363.05408429

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12F3NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)/C=C(/CC(=O)O)\C2=NC3=CC=CC=C3S2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.05408429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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
12  17  8
14  15  8
14  19  8
15  20  8
16  21  8
17  22  8
19  23  8
20  24  8
21  22  8
23  24  8
7  10  8
7  15  8
9  12  8
9  16  8

$$$$