16242428
  -OEChem-05112420562D

 36 38  0     0  0  0  0  0  0999 V2000
    4.7179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    4.1314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    5.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    7.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    5.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250    5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250    6.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250    6.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    5.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    7.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    6.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    5.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    5.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341    5.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4359    5.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4359    6.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341    7.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    4.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    7.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560    6.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    4.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    6.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    2.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    5.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    2.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  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 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16242428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABEAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFiR9AAAHgQAAAAADAyh3gIwx7IIFAikAyRiRACD+KBhKjhImDw27JgNJqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO2S.ClH/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;1H/b8-6+;

> <PUBCHEM_IUPAC_INCHIKEY>
HFOPKNOSHAVMGN-WVLIHFOGSA-N

> <PUBCHEM_EXACT_MASS>
331.0433776

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
331.8

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

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

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.0433776

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
12  13  8
15  16  8
15  19  8
16  20  8
19  21  8
2  15  8
2  17  8
20  22  8
21  22  8
5  16  8
5  17  8
6  11  8
6  7  8
7  12  8

$$$$