3563551
  -OEChem-05211307572D

 45 48  0     0  0  0  0  0  0999 V2000
    8.0622    5.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.0547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  3  0  0  0
 23 37  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  1  0  0  0  0
 25 38  1  0  0  0  0
 26 29  2  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3563551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OABgEAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgBUAAAGgRAAAABrASA2AIyD4AABAiMAiDSCAACCAAgKBQIiBoGCOgMJiKkMRqCOiCkwBEIq5fAwPAOowABhAAIIABGAAMIABBAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[7-(4-bromophenyl)-2-thioxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methoxyphenyl)-2-propenoic acid [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] ester

> <PUBCHEM_IUPAC_NAME>
[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methoxyphenyl)acrylic acid [7-(4-bromophenyl)-2-thioxo-1,3-benzoxathiol-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15BrO4S2/c1-26-17-9-2-14(3-10-17)4-11-21(25)27-18-12-19(15-5-7-16(24)8-6-15)22-20(13-18)30-23(29)28-22/h2-13H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LARRQAGTJTZJPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
497.959513

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15BrO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
499.3968

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C=CC(=O)OC2=CC3=C(C(=C2)C4=CC=C(C=C4)Br)OC(=S)S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C=CC(=O)OC2=CC3=C(C(=C2)C4=CC=C(C=C4)Br)OC(=S)S3

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.959513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  14  8
12  13  8
13  14  8
15  18  8
16  19  8
18  20  8
19  20  8
2  11  8
2  17  8
21  25  8
21  26  8
23  24  1
25  28  8
26  29  8
27  28  8
27  29  8
4  17  8
4  9  8
8  12  8
8  9  8
9  11  8

$$$$