24415315
  -OEChem-05132405102D

 50 53  0     0  0  0  0  0  0999 V2000
   11.2619    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    3.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7249   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  8 32  3  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 37  1  0  0  0  0
 19 25  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 32  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24415315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyB3gIyx7IIFAq0ByRiRHDj+OBhKjhImDw27JgNpqLksZuEMCpkwBHq6AeQwBAOMAABAAAAQQBgAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzenesulfonic acid [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylbenzenesulfonic acid [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18N2O4S2/c1-16-7-10-19(11-8-16)32(27,28)30-21-12-9-17(14-22(21)29-2)13-18(15-25)24-26-20-5-3-4-6-23(20)31-24/h3-14H,1-2H3/b18-13+

> <PUBCHEM_IUPAC_INCHIKEY>
YBSMLKUKDRICKX-QGOAFFKASA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
462.07079941

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
462.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)/C=C(\C#N)/C3=NC4=CC=CC=C4S3)OC

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.07079941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  12  8
10  16  8
11  13  8
11  18  8
12  13  8
14  20  8
15  21  8
16  18  8
17  20  8
17  21  8
2  22  8
2  24  8
22  23  8
22  27  8
23  28  8
27  29  8
28  30  8
29  30  8
7  23  8
7  24  8
9  14  8
9  15  8

$$$$