35214229
  -OEChem-05112408542D

 52 55  0     0  0  0  0  0  0999 V2000
    5.5116    1.5340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    3.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    2.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    5.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    4.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    4.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176    2.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    5.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287    2.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354    5.7457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    4.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410    1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999    0.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477   -1.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 52  1  0  0  0  0
  5 32  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  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 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35214229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQACAAADAzh2AYxzoMABgioAiXSfAKCGAFgIhAJiABObMgNJiKEuZ+GOCjkxhGL6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20N2O4S/c28-23(29)17-31-21-13-11-18(12-14-21)15-22-24(30)27(16-19-7-3-1-4-8-19)25(32-22)26-20-9-5-2-6-10-20/h1-15H,16-17H2,(H,28,29)/b22-15-,26-25?

> <PUBCHEM_IUPAC_INCHIKEY>
LNVPGDQMBBJVNO-JXJWTFEASA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
444.11437830

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(C=C3)OCC(=O)O)/SC2=NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.11437830

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
14  17  8
15  18  8
16  19  8
16  20  8
17  22  8
18  22  8
19  24  8
20  25  8
21  26  8
21  27  8
23  24  8
23  25  8
26  28  8
27  29  8
28  30  8
29  30  8
9  14  8
9  15  8

$$$$