1580265
  -OEChem-04242403532D

 42 44  0     0  0  0  0  0  0999 V2000
    4.2863    4.8398    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.9946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    0.7345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    0.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    3.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    2.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    3.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865    4.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276    5.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    6.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  2  0  0  0  0
  5 14  2  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1580265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABgEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgRQCAABrAzB2AQwxoPAAgiMAiVSUACCAABhIhwIiAEPbOgKJirS0ZOEcAhk1hHY25eQwAAOAAAAEAAAEAAAAAAgAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-(2-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(5<I>Z</I>)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-<I>N</I>-(2-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(5Z)-5-(3-bromobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15BrN2O3S2/c20-13-5-3-4-12(10-13)11-16-18(25)22(19(26)27-16)9-8-17(24)21-14-6-1-2-7-15(14)23/h1-7,10-11,23H,8-9H2,(H,21,24)/b16-11-

> <PUBCHEM_IUPAC_INCHIKEY>
OWGXOPXDUDSDEQ-WJDWOHSUSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
461.97075

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15BrN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)NC(=O)CCN2C(=O)C(=CC3=CC(=CC=C3)Br)SC2=S)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)NC(=O)CCN2C(=O)/C(=C/C3=CC(=CC=C3)Br)/SC2=S)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.97075

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  18  8
16  19  8
17  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  26  8
24  27  8
25  27  8

$$$$