7515718
  -OEChem-05251315152D

 48 50  0     0  0  0  0  0  0999 V2000
    4.6783    0.1033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -3.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  2 48  1  0  0  0  0
  3 24  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7515718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB3gQyybMIEgisAyTyTACD8KBhCjhImD04ZJgIILLgkZGEYAhkwADoyAc0gAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O2S/c1-3-23(4-2)17-11-9-15(10-12-17)13-16(14-20(24)25)21-22-18-7-5-6-8-19(18)26-21/h5-13H,3-4,14H2,1-2H3,(H,24,25)/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
PGBUNKYJBUMARR-DTQAZKPQSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
366.140199

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.47658

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.140199

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  18  8
1  20  8
10  13  8
11  14  8
20  21  8
20  22  8
21  23  8
22  25  8
23  26  8
25  26  8
5  18  8
5  21  8
6  10  8
6  11  8
9  13  8
9  14  8

$$$$