20110817
  -OEChem-05092415202D

 60 63  0     0  0  0  0  0  0999 V2000
    6.3776    2.3214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084    2.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    4.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    2.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    1.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4261    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6072    3.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0139    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5962    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717    1.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    1.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252    3.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5804    4.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464    1.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    4.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    4.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    1.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6783    1.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9716    3.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0978    2.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9606    3.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    3.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
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  2 31  1  0  0  0  0
  3 22  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 28  1  0  0  0  0
  5 33  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  2  0  0  0  0
  9 22  1  0  0  0  0
 10 34  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 24  2  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
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 26 48  1  0  0  0  0
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 32 54  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20110817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoNABAioAiVSdAKCGAFhIhAJiABO7MgPZiLEuZ+XOCrk0BHK6YewwBAOIEABAAAAQABAgAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-methoxy-4-[(Z)-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-methoxy-4-[(Z)-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-4-oxo-5-thiazolylidene]methyl]phenoxy]acetamide

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

> <PUBCHEM_IUPAC_NAME>
2-[2-methoxy-4-[(Z)-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-methoxy-4-[(Z)-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxidanylidene-1,3-thiazol-5-ylidene]methyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(Z)-[4-keto-2-[4-(4-methoxyphenyl)piperazino]-2-thiazolin-5-ylidene]methyl]-2-methoxy-phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N4O5S/c1-31-18-6-4-17(5-7-18)27-9-11-28(12-10-27)24-26-23(30)21(34-24)14-16-3-8-19(20(13-16)32-2)33-15-22(25)29/h3-8,13-14H,9-12,15H2,1-2H3,(H2,25,29)/b21-14-

> <PUBCHEM_IUPAC_INCHIKEY>
VFVALEXAPBHBRI-STZFKDTASA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
482.16239112

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C3=NC(=O)C(=CC4=CC(=C(C=C4)OCC(=O)N)OC)S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C3=NC(=O)/C(=C/C4=CC(=C(C=C4)OCC(=O)N)OC)/S3

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.16239112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
15  17  8
15  18  8
17  20  8
18  21  8
20  23  8
21  23  8
25  26  8
25  27  8
26  28  8
27  30  8
28  29  8
29  30  8

$$$$