1560759
  -OEChem-05181313302D

 41 43  0     0  0  0  0  0  0999 V2000
   11.5211    1.5877    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    1.2171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -0.5042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    2.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3510    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9388    2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577    4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9333    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523    4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3400    3.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920    3.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6866    1.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3933    4.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0044    4.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566    3.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6 27  1  0  0  0  0
  6 41  1  0  0  0  0
  7 27  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 26 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1560759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgRQCAABrAjB2AQwyIPAAgiMAiXSWACCAABlAhwIiAGIbOgIZjrAlbGUcYhm1gHI29eYyCCOAAAAEAACAAAAAAAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-[(5Z)-5-[(3-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetyl]amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxoethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[[2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoylamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[(5Z)-5-(3-bromobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]acetyl]amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13BrN2O4S2/c20-12-5-3-4-11(8-12)9-15-17(24)22(19(27)28-15)10-16(23)21-14-7-2-1-6-13(14)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/b15-9-

> <PUBCHEM_IUPAC_INCHIKEY>
NVTHDMPRIBKWLW-DHDCSXOGSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
475.950011

> <PUBCHEM_MOLECULAR_FORMULA>
C19H13BrN2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
477.35152

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)CN2C(=O)C(=CC3=CC(=CC=C3)Br)SC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)CN2C(=O)/C(=C/C3=CC(=CC=C3)Br)/SC2=S

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.950011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
15  19  8
17  21  8
17  22  8
18  20  8
19  23  8
20  24  8
21  25  8
22  26  8
23  24  8
25  28  8
26  28  8

$$$$