1208504
  -OEChem-05122420102D

 48 51  0     0  0  0  0  0  0999 V2000
   10.0878   -3.8686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788   -1.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388   -2.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9851   -3.8643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9851   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5687   -3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224   -1.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340   -1.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0295   -3.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0295   -2.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -3.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -1.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -2.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -1.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -0.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    3.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    4.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    4.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1208504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgQQAAAADAzh2AYzxoPABAioAiVSdAKCGAFhIhAJiABPbMgOZiLEuZ+XOCjk1hHY6YeQwAAOIAAAAAAAEABAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-methoxyphenyl)-2-[4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methoxyphenyl)-2-[4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methoxyphenyl)-2-[4-[(<I>E</I>)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-methoxyphenyl)-2-[4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methoxyphenyl)-2-[4-[(E)-(3-oxidanylidene-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(E)-(3-keto-5,6-dihydroimidazo[2,1-b]thiazol-2-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O4S/c1-27-17-5-3-2-4-16(17)23-19(25)13-28-15-8-6-14(7-9-15)12-18-20(26)24-11-10-22-21(24)29-18/h2-9,12H,10-11,13H2,1H3,(H,23,25)/b18-12+

> <PUBCHEM_IUPAC_INCHIKEY>
PAQISHJOVJXUJU-LDADJPATSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
409.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1NC(=O)COC2=CC=C(C=C2)C=C3C(=O)N4CCN=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1NC(=O)COC2=CC=C(C=C2)/C=C/3\C(=O)N4CCN=C4S3

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.10962727

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  13  8
12  13  8
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  11  8
6  12  8

$$$$