17552894
  -OEChem-05102412502D

 46 48  0     1  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
    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
   10.7619   -0.7015    0.0000 N   0  0  3  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
   13.2619   -3.2996    0.0000 N   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
   11.2619   -1.5675    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
    6.2619    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
    9.2619   -1.5675    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
    8.2619   -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
    5.2619    0.1645    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
   11.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5675    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
    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
    6.2619    1.8966    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
   12.7619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.1781    0.0000 H   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
    9.5719   -2.1044    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
    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
    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
   11.7988   -0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    0.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.9569    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
    6.4519    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  2 46  1  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  5 21  1  0  0  0  0
  6 27  3  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 14  1  0  0  0  0
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 14 33  1  0  0  0  0
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 17 36  1  0  0  0  0
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 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 27  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  2  0  0  0  0
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 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17552894

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB3gQyybMIEgi8ByTyTACD8KBhCjhImD04ZJgIoLLgkZGEYAhkwADoyAc0gAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O2S/c1-24(12-4-11-22)17-9-7-15(8-10-17)13-16(14-20(25)26)21-23-18-5-2-3-6-19(18)27-21/h2-3,5-10,13H,4,12,14H2,1H3,(H,25,26)/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
ADPYFCLSKYEEET-DTQAZKPQSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
377.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC#N)C1=CC=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC#N)C1=CC=C(C=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  8
1  20  8
12  14  8
13  15  8
20  21  8
20  22  8
21  23  8
22  25  8
23  26  8
25  26  8
5  16  8
5  21  8
7  12  8
7  13  8
9  14  8
9  15  8

$$$$