40989482
  -OEChem-04242403362D

 55 58  0     0  0  0  0  0  0999 V2000
    4.7026    1.9207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    4.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5738    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    3.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    2.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    4.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5209    4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044    0.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    0.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    2.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    1.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    4.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620    2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    3.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    6.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    4.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    5.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4561    3.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    4.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5857    4.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 32  1  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 34  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  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 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  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 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40989482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQAAAAADAzh2AYzzoMABAioAiXSfAKCGAFgIhAJiABObMgNJiKEuZ+GOCjkxhGK6YeQ0AIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-thiazolidin-5-ylidene]methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-5-thiazolidinylidene]methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>E</I>)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
2-[4-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxidanylidene-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(E)-(4-keto-3-p-anisyl-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22N2O5S/c1-32-21-11-9-19(10-12-21)16-28-25(31)23(34-26(28)27-20-5-3-2-4-6-20)15-18-7-13-22(14-8-18)33-17-24(29)30/h2-15H,16-17H2,1H3,(H,29,30)/p-1/b23-15+,27-26?

> <PUBCHEM_IUPAC_INCHIKEY>
GYBVFJBJCKTZBO-SMQJIGSPSA-M

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
473.11711795

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21N2O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)[O-])SC2=NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)[O-])/SC2=NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.11711795

> <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  14  8
10  15  8
14  18  8
15  19  8
17  21  8
17  22  8
18  20  8
19  20  8
21  24  8
22  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$