52693652
  -OEChem-06201301522D

 34 37  0     0  0  0  0  0  0999 V2000
    2.1953   -1.2200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    3.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    1.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    2.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    3.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    3.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -3.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.4352    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  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  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  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 28  1  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>
52693652

> <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+KBhKjhImDw27JgNJqLksZuGOCrkwBHq6AeQwDAOAAABAAAIQQAAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO2S/c1-2-7-15-13(5-1)18-16(21-15)9-8-12-4-3-6-14-17(12)20-11-10-19-14/h1-9H,10-11H2/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
BMFLYYSMHWCZDR-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
295.0667

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
295.35562

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(C=CC=C2O1)C=CC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(C=CC=C2O1)/C=C/C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.0667

> <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
10  13  8
11  13  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  6  8
5  7  8
6  10  8
7  11  8

$$$$