6224088
  -OEChem-05102414052D

 56 59  0     0  0  0  0  0  0999 V2000
    4.6783    0.9693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.7015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -2.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -3.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519    2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719    2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819    1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5 26  1  0  0  0  0
  5 55  1  0  0  0  0
  6 26  2  0  0  0  0
  7 28  2  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 48  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 13 36  1  0  0  0  0
 14 26  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 52  1  0  0  0  0
 33 35  1  0  0  0  0
 33 53  1  0  0  0  0
 34 35  2  0  0  0  0
 34 54  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6224088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
768

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwQQCAAADAyh3goyz7LIFgisAyXyXAKD+KBhKjhImD127JgPJrLksZ+HeCrk1BH66Ae0wBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-oxo-ethoxy]-3-methoxy-phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethoxy]-3-methoxy-phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(2-fluoroanilino)-2-keto-ethoxy]-3-methoxy-phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21FN2O5S/c1-33-22-13-16(10-11-21(22)34-15-24(30)28-19-7-3-2-6-18(19)27)12-17(14-25(31)32)26-29-20-8-4-5-9-23(20)35-26/h2-13H,14-15H2,1H3,(H,28,30)(H,31,32)/b17-12+

> <PUBCHEM_IUPAC_INCHIKEY>
WYGHZWJYURWOIS-SFQUDFHCSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
492.11552111

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21FN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
492.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.11552111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  12  8
1  15  8
11  17  8
11  19  8
15  16  8
15  22  8
16  23  8
17  18  8
18  20  8
19  21  8
20  21  8
22  24  8
23  25  8
24  25  8
29  31  8
29  32  8
31  33  8
32  34  8
33  35  8
34  35  8
8  12  8
8  16  8

$$$$