70382165
  -OEChem-05122421462D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70382165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADByh3gIyx7IIFAikAyRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AeQwKAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-isopropoxyphenyl)allyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(4-propan-2-yloxyphenyl)prop-2-enyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-propan-2-yloxyphenyl)prop-2-enyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-propan-2-yloxyphenyl)prop-2-enyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-propan-2-yloxyphenyl)prop-2-enyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-isopropoxyphenyl)allyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NOS/c1-13(2)21-16-10-8-15(9-11-16)14(3)12-19-20-17-6-4-5-7-18(17)22-19/h4-11,13H,3,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZUZLNYHGFLCYIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
309.11873540

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=CC=C(C=C1)C(=C)CC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=CC=C(C=C1)C(=C)CC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.11873540

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  10  8
1  7  8
10  11  8
10  18  8
11  19  8
12  14  8
13  15  8
18  21  8
19  22  8
21  22  8
3  11  8
3  7  8
6  12  8
6  13  8
9  14  8
9  15  8

$$$$