56338423
  -OEChem-05052420032D

 52 54  0     0  0  0  0  0  0999 V2000
    4.7026   -1.6108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    2.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -2.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    4.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -3.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    5.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875   -0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    1.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    6.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -7.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -7.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    1.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    2.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    3.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    4.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    6.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    5.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    6.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    7.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    7.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
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  7 27  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 18  1  0  0  0  0
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 12 13  2  0  0  0  0
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 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
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 16 21  2  0  0  0  0
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 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 37  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
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 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56338423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoLABAioAiVSdAKCGAFhIhAJiIBObMgOJiLEuZ+HOCjk1hHY6YeQwEAOKAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(Z)-[2-(2,4-dimethylanilino)-4-oxo-thiazol-5-ylidene]methyl]phenoxy]-N-ethyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(Z)-[2-(2,4-dimethylanilino)-4-oxo-5-thiazolylidene]methyl]phenoxy]-N-ethylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>Z</I>)-[2-(2,4-dimethylanilino)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-<I>N</I>-ethylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(Z)-[2-(2,4-dimethylanilino)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-N-ethylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(Z)-[2-[(2,4-dimethylphenyl)amino]-4-oxidanylidene-1,3-thiazol-5-ylidene]methyl]phenoxy]-N-ethyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(Z)-[2-(2,4-dimethylanilino)-4-keto-2-thiazolin-5-ylidene]methyl]phenoxy]-N-ethyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O3S/c1-4-23-20(26)13-28-17-8-6-16(7-9-17)12-19-21(27)25-22(29-19)24-18-10-5-14(2)11-15(18)3/h5-12H,4,13H2,1-3H3,(H,23,26)(H,24,25,27)/b19-12-

> <PUBCHEM_IUPAC_INCHIKEY>
IDUCCVUJVBZVKI-UNOMPAQXSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
409.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.14601278

> <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>
10  11  8
10  13  8
12  13  8
16  21  8
16  22  8
20  23  8
20  24  8
21  23  8
22  24  8
8  12  8
8  9  8
9  11  8

$$$$