55771972
  -OEChem-05082404192D

 40 42  0     0  0  0  0  0  0999 V2000
    4.6783   -0.3298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.7326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.2685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  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>
55771972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQACAAADAiB3ggwybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYyAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)-5-hexenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-[2,5-bis(fluoranyl)phenyl]hex-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-(1,3-benzothiazol-2-yl)-6-(2,5-difluorophenyl)hex-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15F2NO2S/c20-14-8-9-15(21)13(11-14)10-12(4-3-7-18(23)24)19-22-16-5-1-2-6-17(16)25-19/h1-2,5-6,8-11H,3-4,7H2,(H,23,24)/b12-10+

> <PUBCHEM_IUPAC_INCHIKEY>
BLDVLKVUCYNHQX-ZRDIBKRKSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
359.07915622

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15F2NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

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

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

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.07915622

> <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  13  8
13  14  8
13  17  8
14  18  8
15  19  8
15  20  8
17  21  8
18  22  8
19  24  8
20  23  8
21  22  8
23  25  8
24  25  8
6  10  8
6  14  8

$$$$