9486915
  -OEChem-04262417342D

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    6.4347    1.9207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9262    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
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    4.5981   -2.0738    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
    9.4951    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    4.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    4.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646    0.8863    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
    3.9441   -4.1564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.9661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595    2.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    2.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7638    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
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    6.8671   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    3.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    6.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6978    4.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496    4.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    5.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    4.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    5.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
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  7 10  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
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 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 47  1  0  0  0  0
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 24 48  1  0  0  0  0
 25 28  1  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 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9486915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQAAAAADAzh2AYzxoMABAioAiVSdACCGAFgIhAJiAAObMgMJiKEuZuCOCDkxhGI6YeQwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(3-butoxyphenyl)methylene]-3-ethyl-2-(o-tolylimino)thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(3-butoxyphenyl)methylidene]-3-ethyl-2-(2-methylphenyl)imino-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-5-[(3-butoxyphenyl)methylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(3-butoxyphenyl)methylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[(3-butoxyphenyl)methylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(3-butoxybenzylidene)-3-ethyl-2-(o-tolylimino)thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O2S/c1-4-6-14-27-19-12-9-11-18(15-19)16-21-22(26)25(5-2)23(28-21)24-20-13-8-7-10-17(20)3/h7-13,15-16H,4-6,14H2,1-3H3/b21-16+,24-23?

> <PUBCHEM_IUPAC_INCHIKEY>
IXHBKTOPOLCEPA-YSKMNUJESA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
394.17149925

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=CC=CC(=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3C)S2)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=CC=CC(=C1)/C=C/2\C(=O)N(C(=NC3=CC=CC=C3C)S2)CC

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.17149925

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  16  8
13  19  8
15  16  8
15  21  8
18  22  8
18  24  8
19  23  8
21  23  8
22  25  8
24  27  8
25  28  8
27  28  8

$$$$