56642851
  -OEChem-05032420242D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000   -2.2694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    2.5094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgRIAAABrATF2AayBoIABAisAjFzEAASCABgIBwaiAAmCLgMJqKEMRqAMCAkyBEIqheAwAAOIAAAEAAABABAAAAgAAAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-(3-bromo-4-methoxy-phenyl)methyleneamino]-2-thioxo-thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-(3-bromanyl-4-methoxy-phenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(E)-(3-bromo-4-methoxy-benzylidene)amino]-2-thioxo-thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9BrN2O2S2/c1-16-9-3-2-7(4-8(9)12)5-13-14-10(15)6-18-11(14)17/h2-5H,6H2,1H3/b13-5+

> <PUBCHEM_IUPAC_INCHIKEY>
GKFJSWRNHPSUPJ-WLRTZDKTSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
343.92888

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9BrN2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=NN2C(=O)CSC2=S)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=N/N2C(=O)CSC2=S)Br

> <PUBCHEM_CACTVS_TPSA>
99.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.92888

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  16  8
12  17  8
15  16  8
15  17  8
9  11  8
9  12  8

$$$$