52096607
  -OEChem-04262404152D

 55 58  0     0  0  0  0  0  0999 V2000
   11.6065    2.4453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7500    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
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065    4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    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    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    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
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    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
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    4.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8101    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7131    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
    1.6900   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5 24  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  2  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52096607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
824

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHgQQAAAADAzh2AYzxoPABAioAiVWdAKCGAFhIhAJiABObMgOJiLEuZ+HOCjm1hnY6UeQ0CMOCAAAAgAIAAAQAAAEABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O4S/c1-15-6-4-5-7-20(15)31-14-22(28)25-18-9-8-16(2)21(10-18)30-13-19-11-23(29)27-12-17(3)32-24(27)26-19/h4-12H,13-14H2,1-3H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BJLCLWVLEADHPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
449.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC=C2C)OCC3=CC(=O)N4C=C(SC4=N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC=C2C)OCC3=CC(=O)N4C=C(SC4=N3)C

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  12  8
1  19  8
10  13  8
10  18  8
13  20  8
14  18  8
14  21  8
15  16  8
17  19  8
20  21  8
26  27  8
26  28  8
27  29  8
28  31  8
29  32  8
31  32  8
6  12  8
6  15  8
6  17  8
7  12  8
7  9  8
9  16  8

$$$$