25251402
  -OEChem-04242419112D

 47 50  0     0  0  0  0  0  0999 V2000
    3.7619    0.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.8358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    4.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5311    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
    6.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -2.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519   -5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 32  3  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 22 26  1  0  0  0  0
 22 36  1  0  0  0  0
 23 27  2  0  0  0  0
 23 37  1  0  0  0  0
 24 28  1  0  0  0  0
 24 38  1  0  0  0  0
 25 29  1  0  0  0  0
 25 39  1  0  0  0  0
 26 30  2  0  0  0  0
 26 40  1  0  0  0  0
 27 30  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  2  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25251402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
831

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABkAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYAAAAADA6B3iIyx7IIFAq0ByRiRHDj+OBhL3hImDw275gNpqLls5uEMCpkwBHq6AeQwBAOIAABIQAASQBAAAJCAACSAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chloro-6-methoxy-phenyl] benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
benzenesulfonic acid [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-chloranyl-6-methoxy-phenyl] benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzenesulfonic acid [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chloro-6-methoxy-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15ClN2O4S2/c1-29-20-13-15(11-16(14-25)23-26-19-9-5-6-10-21(19)31-23)12-18(24)22(20)30-32(27,28)17-7-3-2-4-8-17/h2-13H,1H3/b16-11-

> <PUBCHEM_IUPAC_INCHIKEY>
AIJRACGTFZZTHW-WJDWOHSUSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
482.0161770

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15ClN2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
483.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Cl)OS(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Cl)OS(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.0161770

> <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  13  8
10  14  8
11  12  8
11  15  8
12  13  8
14  15  8
16  22  8
16  23  8
18  19  8
18  24  8
19  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  30  8
28  29  8
3  18  8
3  20  8
8  19  8
8  20  8

$$$$