53043761
  -OEChem-04232406302D

 52 55  0     0  0  0  0  0  0999 V2000
   10.7404    2.9453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    4.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    5.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9441    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
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  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
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  6  9  1  0  0  0  0
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 14 19  1  0  0  0  0
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 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
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 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53043761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHgQQAAAADAzh2AYzxoPABAioAiVWdAKCGAFhIhAJiABObMgOJiLEuZ+HOCjm1hnY6UeQ0AMOIAAAAgAAAABAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O4S/c1-15-6-8-19(9-7-15)30-14-21(27)24-17-4-3-5-20(10-17)29-13-18-11-22(28)26-12-16(2)31-23(26)25-18/h3-12H,13-14H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRGBLCIMKQFSOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
435.12527733

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OCC(=O)NC2=CC(=CC=C2)OCC3=CC(=O)N4C=C(SC4=N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OCC(=O)NC2=CC(=CC=C2)OCC3=CC(=O)N4C=C(SC4=N3)C

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.12527733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  14  8
1  9  8
10  15  8
12  14  8
13  15  8
16  18  8
16  20  8
17  18  8
17  21  8
20  22  8
21  22  8
25  27  8
25  28  8
26  29  8
26  30  8
27  29  8
28  30  8
6  12  8
6  13  8
6  9  8
7  10  8
7  9  8

$$$$