17540649
  -OEChem-04252412522D

 53 56  0     0  0  0  0  0  0999 V2000
    8.8834    0.7730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9003   -1.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    1.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615    0.1149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0468   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9128   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8615    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8505    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0817    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8451    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2518    2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -2.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -3.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -1.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -3.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -3.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -2.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133   -2.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759   -0.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -1.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -4.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9038    2.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5984    0.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9162    3.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833    4.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    4.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801    3.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2095    0.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8684    2.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
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 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 30  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
17540649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoPABAioAiVSdAKCGAFhIhAJiABObMgOJiLEuZ+HOCjk1hHY6YeQwCAOAAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-2-(2-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-yl-ethoxy)phenyl]methylene]thiazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-2-(2-methylanilino)-5-[[2-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl]methylidene]-4-thiazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-2-(2-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_NAME>
(5E)-2-(2-methylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-2-[(2-methylphenyl)amino]-5-[[2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethoxy)phenyl]methylidene]-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-[2-(2-keto-2-pyrrolidino-ethoxy)benzylidene]-2-(o-toluidino)-2-thiazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O3S/c1-16-8-2-4-10-18(16)24-23-25-22(28)20(30-23)14-17-9-3-5-11-19(17)29-15-21(27)26-12-6-7-13-26/h2-5,8-11,14H,6-7,12-13,15H2,1H3,(H,24,25,28)/b20-14+

> <PUBCHEM_IUPAC_INCHIKEY>
UDNBJKWHRIQHBD-XSFVSMFZSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
421.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC2=NC(=O)C(=CC3=CC=CC=C3OCC(=O)N4CCCC4)S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC2=NC(=O)/C(=C\C3=CC=CC=C3OCC(=O)N4CCCC4)/S2

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
14  16  8
15  18  8
16  20  8
18  21  8
20  21  8
22  23  8
22  26  8
23  27  8
26  29  8
27  30  8
29  30  8

$$$$