67238149
  -OEChem-05122418582D

 45 48  0     0  0  0  0  0  0999 V2000
    5.5443    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4379    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2479   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2479   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  3  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67238149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyB3gIyx7IIFAikAyRiRACD+KBhKjhImDw2bJgMJqLksZuEMChkwBHo6AeQwBAOSAABgAAAAQCQAAMAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-(3-methoxyphenyl)vinyl]phenyl]-6-methyl-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-6-methyl-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-6-methyl-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-6-methyl-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-6-methyl-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-(3-methoxyphenyl)vinyl]phenyl]-6-methyl-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19NOS/c1-16-6-13-21-22(14-16)26-23(24-21)19-11-9-17(10-12-19)7-8-18-4-3-5-20(15-18)25-2/h3-15H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VZDGYZRVSGMYMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
357.11873540

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
357.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C=CC4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C=CC4=CC(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.11873540

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  7  8
10  14  8
11  15  8
11  16  8
12  15  8
13  16  8
17  20  1
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  5  8
3  7  8
4  5  8
4  9  8
5  10  8
6  12  8
6  13  8
8  14  8
8  9  8

$$$$