4127558
  -OEChem-05231314262D

 48 51  0     1  0  0  0  0  0999 V2000
   12.8491    2.8034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -2.6081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8034    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9171   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8956    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2493    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2063    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5385    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8101   -1.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3097   -0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6426    0.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8130    1.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459    2.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  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
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4127558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEAB0AAAHgRQAAABrCzF2Aazx4PABAisAiVTdACDCIFlKhQJiBGObOgMZjrk/buUMahk1hHo61e4yMCOgkAAAAAAAAAEgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-(4-bromophenyl)-4-oxo-thieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[5-(4-bromophenyl)-4-oxo-3-thieno[2,3-d]pyrimidinyl]-N-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-(4-bromophenyl)-4-oxidanylidene-thieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(4-bromophenyl)-4-keto-thieno[2,3-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18BrN3O3S/c1-13(20(27)25-16-7-9-17(29-2)10-8-16)26-12-24-21-19(22(26)28)18(11-30-21)14-3-5-15(23)6-4-14/h3-13H,1-2H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VZDMDUMIUZWCGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
483.025225

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18BrN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
484.36562

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1=CC=C(C=C1)OC)N2C=NC3=C(C2=O)C(=CS3)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1=CC=C(C=C1)OC)N2C=NC3=C(C2=O)C(=CS3)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.025225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
10  13  8
12  18  8
17  20  8
17  21  8
19  24  8
19  25  8
2  13  8
2  18  8
20  22  8
21  23  8
22  26  8
23  26  8
24  27  8
25  28  8
27  29  8
28  29  8
6  11  8
6  16  8
7  13  8
7  16  8
9  14  3

$$$$