56338934
  -OEChem-05092402392D

 52 54  0     0  0  0  0  0  0999 V2000
    4.7026   -2.1108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    2.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -2.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    3.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -3.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    4.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -6.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    6.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -6.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    0.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    2.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571    2.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    3.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    6.0385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    5.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    4.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    6.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    7.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    6.8575    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
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  3 23  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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 10 18  1  0  0  0  0
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 12 31  1  0  0  0  0
 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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 17 23  1  0  0  0  0
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 18 38  1  0  0  0  0
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 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 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>
56338934

> <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+HOCjk1hHY6YeQwAAOYAAAQAACAADAAACAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
NNHTXPGAOIQEHM-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=CC(=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=CC(=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  24  8
20  25  8
21  24  8
22  25  8
8  11  8
8  9  8
9  12  8

$$$$