11839276
  -OEChem-04252405232D

 52 55  0     0  0  0  0  0  0999 V2000
    7.7864    1.0106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -1.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    2.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531   -4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -3.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -0.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3761   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6819    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6851    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512   -3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962   -1.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    0.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5838   -0.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3207    1.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0496    1.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822   -2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881   -2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881   -3.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -4.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    5.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    4.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    5.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    5.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162   -5.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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  6 32  2  0  0  0  0
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 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
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 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  2  0  0  0  0
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 33 49  1  0  0  0  0
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 33 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11839276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
831

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgQQCAAADAjB3gQ+yJPMEgioAzX3XACCgCB1AjAI2CG4bNgIZvLAlbGUcQhk1iHI2Ye8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[(<I>Z</I>)-[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[(Z)-[2,4-diketo-3-[2-keto-2-(m-toluidino)ethyl]thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19N3O5S/c1-15-5-2-7-17(11-15)25-21(28)14-27-22(29)20(33-24(27)32)13-19-9-4-10-26(19)18-8-3-6-16(12-18)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/b20-13-

> <PUBCHEM_IUPAC_INCHIKEY>
HHOPVSZQHKCIQE-MOSHPQCFSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
461.10454189

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=CN3C4=CC=CC(=C4)C(=O)O)/SC2=O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.10454189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  20  8
11  21  8
15  18  8
16  18  8
20  23  8
21  25  8
23  26  8
24  27  8
24  29  8
25  26  8
27  28  8
28  30  8
29  31  8
30  31  8
7  10  8
7  15  8

$$$$