52456585
  -OEChem-05102414162D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6783    1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.4641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.5981    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7619    3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
52456585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQAAAAADAiF3giwybIIEAisAyTyTACD8KBhCjhImDwwZJgIIKLgkZGEIAhggADoyAcQgAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(3,4-difluorophenyl)vinyl]sulfanylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethenyl]thio]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-1-(1,3-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethenyl]sulfanylacetate

> <PUBCHEM_IUPAC_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(3,4-difluorophenyl)ethenyl]sulfanylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[3,4-bis(fluoranyl)phenyl]ethenyl]sulfanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(3,4-difluorophenyl)vinyl]thio]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11F2NO2S2/c18-11-6-5-10(7-12(11)19)8-15(23-9-16(21)22)17-20-13-3-1-2-4-14(13)24-17/h1-8H,9H2,(H,21,22)/p-1/b15-8+

> <PUBCHEM_IUPAC_INCHIKEY>
BEXSKYHFZIWSQG-OVCLIPMQSA-M

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
362.01210223

> <PUBCHEM_MOLECULAR_FORMULA>
C17H10F2NO2S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

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

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.01210223

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  8  8
12  18  8
12  19  8
14  16  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
7  10  8
7  9  8
8  14  8
8  9  8
9  15  8

$$$$