42993379
  -OEChem-04252422582D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6783    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.0311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42993379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQACAAADAiB3ggwybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkwADoyAc0gAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)but-3-enoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11F2NO2S/c18-12-6-5-10(8-13(12)19)7-11(9-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-8H,9H2,(H,21,22)/b11-7-

> <PUBCHEM_IUPAC_INCHIKEY>
IBMOSFNSPJJIDF-XFFZJAGNSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
331.04785609

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11F2NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
331.3

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

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

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.04785609

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  8  8
1  9  8
10  15  8
13  16  8
13  17  8
14  18  8
15  19  8
16  21  8
17  22  8
18  19  8
21  23  8
22  23  8
6  10  8
6  8  8
9  10  8
9  14  8

$$$$