22775657
  -OEChem-04242420222D

 55 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
    3.7320   -3.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.8626    0.0000 O   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
    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
    2.8660   -5.0738    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
    7.1753    1.1581    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
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    2.0000   -5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.5738    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   -2.5738    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   -1.0738    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
    4.5981   -2.0738    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
    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
    9.3454    2.6716    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   -5.6938    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
    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
    1.6900   -5.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -6.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.0368    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
    2.3291   -0.7638    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   -2.3838    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
    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
    9.8470    2.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    3.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438    3.0360    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
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22775657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQAAAAADQzh2AYzxoMABAioAiVSdACCGAFgIhAJiAAObMgOJiKEuZuDOCDkxhGY6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(4-isobutoxyphenyl)methylene]-3-(2-methoxyethyl)-2-phenylimino-thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-3-(2-methoxyethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-phenylimino-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-3-(2-methoxyethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
(5E)-3-(2-methoxyethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-3-(2-methoxyethyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(4-isobutoxybenzylidene)-3-(2-methoxyethyl)-2-phenylimino-thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O3S/c1-17(2)16-28-20-11-9-18(10-12-20)15-21-22(26)25(13-14-27-3)23(29-21)24-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3/b21-15+,24-23?

> <PUBCHEM_IUPAC_INCHIKEY>
FBPWFPLIFSRRCQ-QQAFOXPBSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
410.16641387

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC1=CC=C(C=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)CCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=NC3=CC=CC=C3)S2)CCOC

> <PUBCHEM_CACTVS_TPSA>
76.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.16641387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  19  8
16  20  8
18  21  8
18  22  8
19  21  8
20  22  8
23  24  8
23  25  8
24  27  8
25  28  8
27  29  8
28  29  8

$$$$