24427014
  -OEChem-05082418502D

 53 55  0     0  0  0  0  0  0999 V2000
    6.3776    2.2115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    4.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    4.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    4.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2059    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758    2.9882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    2.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6762   -1.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1411    3.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8225    4.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    4.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -4.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8862   -5.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  2  0  0  0  0
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  7 23  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 32  1  0  0  0  0
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 17 23  1  0  0  0  0
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 20 35  1  0  0  0  0
 21 26  1  0  0  0  0
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 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
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 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 27 42  1  0  0  0  0
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 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24427014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoLABAioAiVSdAKCGAFhIhAJiIBO7MgPJiLEuZ+HOCrk1hHa6YeQwBAOIAABQAAAQABAAAKAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-2-[2-methoxy-4-[(Z)-[2-(3-methylanilino)-4-oxo-thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-2-[2-methoxy-4-[(Z)-[2-(3-methylanilino)-4-oxo-5-thiazolylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-2-[2-methoxy-4-[(<I>Z</I>)-[2-(3-methylanilino)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
N-ethyl-2-[2-methoxy-4-[(Z)-[2-(3-methylanilino)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O4S/c1-4-23-20(26)13-29-17-9-8-15(11-18(17)28-3)12-19-21(27)25-22(30-19)24-16-7-5-6-14(2)10-16/h5-12H,4,13H2,1-3H3,(H,23,26)(H,24,25,27)/b19-12-

> <PUBCHEM_IUPAC_INCHIKEY>
GQYMGTLPFCVABA-UNOMPAQXSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
425.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

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

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

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.14092740

> <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>
10  11  8
10  15  8
11  12  8
13  15  8
16  20  8
16  22  8
18  20  8
18  24  8
22  25  8
24  25  8
9  12  8
9  13  8

$$$$