3577990
  -OEChem-05231306532D

 43 46  0     0  0  0  0  0  0999 V2000
    8.5836   -1.2233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5836    0.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1719    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2778    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -1.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   -2.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    1.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7052    0.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -1.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2754    2.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7180    1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  3  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3577990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFjB9AAAHAQAAAAADQiBXgAywfIIEAikAyRiRACD8KBhCDhImDwwRJgIIKLgkZGEIAhggADoyAcQgMAO0AAAwAASAQCgAAGAACQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-isopropylphenyl)vinyl]benzo[e][1,3]benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(4-propan-2-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-propan-2-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-propan-2-ylphenyl)ethenyl]benzo[e][1,3]benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-p-cumenylvinyl)benzo[e][1,3]benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19NS/c1-15(2)17-10-7-16(8-11-17)9-14-21-23-22-19-6-4-3-5-18(19)12-13-20(22)24-21/h3-15H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AOJHZWORXURAFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
329.123821

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19NS

> <PUBCHEM_MOLECULAR_WEIGHT>
329.45796

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C=CC2=NC3=C(S2)C=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C=CC2=NC3=C(S2)C=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.123821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  10  8
1  18  8
10  17  8
11  14  8
12  15  8
13  14  8
13  15  8
16  17  8
19  23  8
2  18  8
2  6  8
20  24  8
21  22  1
23  24  8
4  11  8
4  12  8
5  19  8
5  6  8
5  7  8
6  10  8
7  16  8
7  20  8

$$$$