6306829
  -OEChem-04262416312D

 45 48  0     0  0  0  0  0  0999 V2000
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    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
    9.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 29  3  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 25  1  0  0  0  0
 16 33  1  0  0  0  0
 17 26  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6306829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyB3gAyz7IIFAi8ByTyTACj+KBlKjhImD02bNgMprLktZuGOyjkwBHo6YeYyDCOYAAAAAAAAQDAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H16N2O2S/c1-16-6-10-18(11-7-16)24(27)28-20-12-8-17(9-13-20)14-19(15-25)23-26-21-4-2-3-5-22(21)29-23/h2-14H,1H3/b19-14+

> <PUBCHEM_IUPAC_INCHIKEY>
NTZCADRZBOTKLW-XMHGGMMESA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
396.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C24H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

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

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

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  6  8
1  9  8
12  19  8
12  20  8
13  21  8
13  22  8
14  19  8
15  20  8
16  25  8
17  26  8
18  23  8
18  24  8
21  23  8
22  24  8
25  26  8
4  7  8
4  9  8
6  16  8
6  7  8
7  17  8
8  14  8
8  15  8

$$$$