55351779
  -OEChem-05261305142D

 50 53  0     0  0  0  0  0  0999 V2000
    6.0000   -2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    2.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    0.9943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    3.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -3.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -1.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -3.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -1.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    3.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -3.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200   -2.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -1.9111    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>
55351779

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylbenzenesulfonic acid [4-[(Z)-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-AQTBWJFISA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
462.070799

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
462.54072

> <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>
462.070799

> <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

$$$$