51560683
  -OEChem-04262419002D

 54 57  0     0  0  0  0  0  0999 V2000
    7.0468   -0.9385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    6.2749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8266    5.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    1.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9535    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5307    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    4.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    4.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    5.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    1.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   -0.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869    2.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676    0.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    2.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457    3.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    3.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    4.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
  5 34  1  0  0  0  0
  6 34  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 40  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 26  2  0  0  0  0
 15 27  1  0  0  0  0
 17 24  1  0  0  0  0
 17 28  1  0  0  0  0
 18 25  2  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 23 41  1  0  0  0  0
 24 30  2  0  0  0  0
 24 42  1  0  0  0  0
 25 30  1  0  0  0  0
 25 43  1  0  0  0  0
 26 31  1  0  0  0  0
 26 44  1  0  0  0  0
 27 32  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51560683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
838

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAjB3gQ+yJPMEAioAzX3XACCgCB1AjAI2CG4bNgIZvLAlbGUMQhk1iHIyYeY2WOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]-1-pyrrolyl]benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[(<I>Z</I>)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
4-[2-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[(Z)-[3-[2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[(Z)-[3-[2-(2,6-dimethylanilino)-2-keto-ethyl]-2,4-diketo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N3O5S/c1-15-5-3-6-16(2)22(15)26-21(29)14-28-23(30)20(34-25(28)33)13-19-7-4-12-27(19)18-10-8-17(9-11-18)24(31)32/h3-13H,14H2,1-2H3,(H,26,29)(H,31,32)/p-1/b20-13-

> <PUBCHEM_IUPAC_INCHIKEY>
COEXWVQAFOXYRW-MOSHPQCFSA-M

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
474.11236692

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20N3O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
474.5

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

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

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.11236692

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  19  8
12  17  8
12  18  8
15  26  8
15  27  8
17  24  8
18  25  8
19  23  8
21  23  8
24  30  8
25  30  8
26  31  8
27  32  8
31  33  8
32  33  8
7  10  8
7  21  8

$$$$