39428307
  -OEChem-05082423082D

 54 57  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
    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
    8.7576    1.8626    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
    3.7320    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    0.9490    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
    3.7320   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    1.6535    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   -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
    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
    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
    7.9340    2.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    2.2389    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
    8.7999    0.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    3.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4110    0.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7043    3.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632    1.5887    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
    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 26  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 33  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
39428307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQAAAAADAzh2AYxzoMABAioAiXSfAKCGAFgIhAJiABObMgNJiKEuZ+GOCDkxhGK6YeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22N2O4S/c29-24(30)18-32-22-13-11-20(12-14-22)17-23-25(31)28(16-15-19-7-3-1-4-8-19)26(33-23)27-21-9-5-2-6-10-21/h1-14,17H,15-16,18H2,(H,29,30)/p-1/b23-17+,27-26?

> <PUBCHEM_IUPAC_INCHIKEY>
UMJLQKPOLJMNIH-GXVPZIMRSA-M

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
457.12220333

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21N2O4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)[O-])SC2=NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)[O-])/SC2=NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.12220333

> <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>
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  15  8
10  16  8
15  18  8
16  19  8
17  22  8
17  23  8
18  20  8
19  20  8
21  27  8
21  28  8
22  24  8
23  25  8
24  26  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$