40990884
  -OEChem-04232420122D

 51 54  0     0  0  0  0  0  0999 V2000
    7.7864    1.0010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -1.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    2.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512   -5.4414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3191   -5.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -0.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3761   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6851    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512   -3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -3.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -4.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962   -1.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    0.1507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5838   -0.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3207    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0496    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822   -2.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881   -2.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822   -3.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881   -3.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    4.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    5.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    6.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    5.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  3  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 33  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40990884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
809

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAjB3gQ+yJPMEAioAzX3XACCgCB1AjAI2CG4bNgIZvLAlbGUMQhk1iHIyYeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[[3-[2-(4-methylanilino)-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]-1-pyrrolyl]benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
4-[2-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[[3-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[[2,4-diketo-3-[2-keto-2-(p-toluidino)ethyl]thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19N3O5S/c1-15-4-8-17(9-5-15)25-21(28)14-27-22(29)20(33-24(27)32)13-19-3-2-12-26(19)18-10-6-16(7-11-18)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
RIPFUVFCDWELBT-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
460.09671686

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18N3O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
460.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O)[O-])SC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O)[O-])SC2=O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.09671686

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  17  8
11  20  8
11  21  8
12  13  1
16  18  8
17  18  8
20  24  8
21  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  30  8
28  31  8
29  30  8
29  31  8
7  10  8
7  16  8

$$$$