53043772
  -OEChem-04192423162D

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    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53043772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHgQQAAAADAzh2AYzxoPABAioAiVWdAKCGAFhIhAJiABObMgOJiLEuZ+HOCjk1hHY6UewwAAOIEAAAAAAAABAgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O4S/c1-15-3-7-19(8-4-15)30-14-21(27)24-17-5-9-20(10-6-17)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>
KYMSJXRVTJKHPK-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=C(C=C2)OCC3=CC(=O)N4C=C(SC4=N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=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
11  14  8
13  15  8
16  19  8
16  20  8
17  21  8
17  22  8
19  21  8
20  22  8
24  27  8
24  28  8
26  29  8
26  30  8
27  29  8
28  30  8
6  11  8
6  13  8
6  9  8
7  10  8
7  9  8

$$$$