46498792
  -OEChem-05072417262D

 53 56  0     0  0  0  0  0  0999 V2000
    5.5116    1.2240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    3.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.8626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    4.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643    3.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955   -0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    4.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    3.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    5.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176    2.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354    5.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287    2.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    4.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9410    1.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0365   -1.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999   -0.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477   -1.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
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 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 40  1  0  0  0  0
 19 24  2  0  0  0  0
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 21 23  1  0  0  0  0
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 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46498792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQAAAAADAzh2AYxxoMABAioAiVSdACCGAFgIhAJiAAObMgMJiKEuZuGOCjkxhGI6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-5-[(4-allyloxyphenyl)methylene]-3-benzyl-2-phenylimino-thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-2-phenylimino-3-(phenylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-3-benzyl-2-phenylimino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
(5Z)-3-benzyl-2-phenylimino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-2-phenylimino-3-(phenylmethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-5-(4-allyloxybenzylidene)-3-benzyl-2-phenylimino-thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22N2O2S/c1-2-17-30-23-15-13-20(14-16-23)18-24-25(29)28(19-21-9-5-3-6-10-21)26(31-24)27-22-11-7-4-8-12-22/h2-16,18H,1,17,19H2/b24-18-,27-26?

> <PUBCHEM_IUPAC_INCHIKEY>
IPFXDCQCLKYLTJ-MMKHHPBPSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
426.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCOC1=CC=C(C=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCOC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=NC3=CC=CC=C3)S2)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.14019912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  15  8
13  16  8
14  17  8
14  18  8
15  20  8
16  20  8
17  22  8
18  23  8
19  24  8
19  25  8
21  22  8
21  23  8
24  26  8
25  27  8
26  28  8
27  28  8
7  12  8
7  13  8

$$$$