52683193
  -OEChem-05112407532D

 37 40  0     0  0  0  0  0  0999 V2000
    5.1102    1.2745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -3.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    1.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -3.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039    2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    3.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    3.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839    3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -3.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.3233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -1.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -3.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -4.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -4.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -2.0114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -0.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -3.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   -0.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    3.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    3.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    4.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877    4.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52683193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABIAAAFgB9AAAHgQAAAAADAyh3gIwx7IIFAikAyRiRACD+KBhKjhImDw27JgNJqLksZuGOCrlwBHq6AeQwDAOAAABAAAIQQAAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-2-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-6-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15NO2S/c1-2-8-16-14(6-1)19-17(22-16)10-9-13-5-3-7-15-18(13)21-12-4-11-20-15/h1-3,5-10H,4,11-12H2/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
ICLPDCZIOTXWPX-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
309.08234989

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=CC=CC(=C2OC1)C=CC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=CC=CC(=C2OC1)/C=C/C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.08234989

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  17  8
10  12  8
11  14  8
12  14  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  16  8
4  18  8
7  10  8
7  9  8
9  11  8

$$$$