5946926
  -OEChem-05072405032D

 34 37  0     0  0  0  0  0  0999 V2000
    4.9718   -0.9741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989   -0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989    2.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141   -0.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159    1.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    2.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    1.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5946926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFiR9AAAHgQAAAAADAyh3gIwx7IIFAikAyRiRACD+KBhKjhImDw27JgNJqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO2S/c1-2-4-16-13(3-1)18-17(21-16)8-6-12-5-7-14-15(11-12)20-10-9-19-14/h1-8,11H,9-10H2/b8-6+

> <PUBCHEM_IUPAC_INCHIKEY>
WYSBOHMDQCWVFM-SOFGYWHQSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
295.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
295.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)C=CC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)/C=C/C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
1  16  8
11  12  8
14  15  8
14  18  8
15  19  8
18  20  8
19  21  8
20  21  8
4  15  8
4  16  8
5  10  8
5  6  8
6  11  8
9  10  8
9  12  8

$$$$