5453036
  -OEChem-05092420192D

 48 51  0     0  0  0  0  0  0999 V2000
   11.0878   -4.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788   -1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0388   -2.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9851   -4.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9851   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5687   -3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0388   -3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0878   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5224   -2.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340   -2.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0295   -3.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0295   -3.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900   -4.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900   -3.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -1.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -0.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -0.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    0.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    2.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    2.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6816    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 26  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  2  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  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>
5453036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHgQQAAAADAzh2AYzxoPABAioAiVSdAKCGAFhIhAJiABObMgOZiLEuZ+XOCjk1hHY6YewwAAOIEAAAAAAAABAgAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-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>-(4-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-(4-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-(4-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-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O4S/c1-27-16-8-4-15(5-9-16)23-19(25)13-28-17-6-2-14(3-7-17)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>
COBFDYKGQKIORQ-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=C(C=C1)NC(=O)COC2=CC=C(C=C2)C=C3C(=O)N4CCN=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=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>
-1

> <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  27  8
25  28  8
26  27  8
26  28  8
6  11  8
6  12  8

$$$$