35212013
  -OEChem-04262416022D

 55 58  0     0  0  0  0  0  0999 V2000
    5.5116    0.3204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    3.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    4.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    5.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199    6.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    3.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015    2.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    3.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    3.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    3.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    4.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    5.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9243    5.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    6.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721    6.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    2.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    1.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    4.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620    2.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031    3.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3928    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
  4 55  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  END
> <PUBCHEM_COMPOUND_CID>
35212013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQACAAADAzh2AYxzoMABgioAiXSfAKCGAFgIhAJiABObMgNJiKEuZ+GOCDkxhGL6YeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-5-thiazolidinylidene]methyl]phenoxy]acetic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(Z)-(4-keto-3-phenethyl-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

> <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)/b23-17-,27-26?

> <PUBCHEM_IUPAC_INCHIKEY>
UMJLQKPOLJMNIH-XMIRZNSJSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
458.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <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>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.13002836

> <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>
-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

$$$$