46252947
  -OEChem-05092402502D

 45 48  0     0  0  0  0  0  0999 V2000
    7.6591    1.0688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9192   -0.1912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991   -0.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -4.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -2.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    3.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -0.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    4.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    3.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    4.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    5.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170    2.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977    4.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    2.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    5.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    5.3464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562   -1.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621   -1.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621   -3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -4.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    4.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    3.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902   -4.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 15  2  0  0  0  0
  4 29  1  0  0  0  0
  4 45  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46252947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgQACAAADAjB3gQ+yJMMEgisAzX3XACCgCB1AjgI2CE4bNgIJvLAlZGEcQhkxAHI2Ye8yCCOCAAAQAAAAAAQAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(5Z)-4-oxo-5-[[1-(p-tolyl)pyrrol-2-yl]methylene]-2-thioxo-thiazolidin-3-yl]benzoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(5<I>Z</I>)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(5Z)-4-keto-5-[[1-(p-tolyl)pyrrol-2-yl]methylene]-2-thioxo-thiazolidin-3-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N2O3S2/c1-14-7-9-16(10-8-14)23-11-3-6-17(23)13-19-20(25)24(22(28)29-19)18-5-2-4-15(12-18)21(26)27/h2-13H,1H3,(H,26,27)/b19-13-

> <PUBCHEM_IUPAC_INCHIKEY>
VCTDAXJPWICSCY-UYRXBGFRSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
420.06023472

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C=CC=C2C=C3C(=O)N(C(=S)S3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C=CC=C2/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC(=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.06023472

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  16  8
13  16  8
14  23  8
14  24  8
17  21  8
18  22  8
20  21  8
20  22  8
23  25  8
24  26  8
25  27  8
26  27  8
6  12  8
6  8  8
8  13  8
9  17  8
9  18  8

$$$$