56588762
  -OEChem-04262407492D

 44 46  0     1  0  0  0  0  0999 V2000
    7.1962    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgZQAAABrC7BmCQzAIPAAACMAqRSQACCAAAgBQ0IiIEIBuiIIDqBkxGEIAhogAKIi1cYiICOBAAAEAAAAAAIAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[6-(3-bromophenyl)-3-[(4-chlorophenyl)methyl]-4-methyl-2-thioxo-1,6-dihydropyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[6-(3-bromophenyl)-3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[6-(3-bromophenyl)-3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[6-(3-bromophenyl)-3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[6-(3-bromophenyl)-3-[(4-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[6-(3-bromophenyl)-3-(4-chlorobenzyl)-4-methyl-2-thioxo-1,6-dihydropyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18BrClN2OS/c1-12-18(13(2)25)19(15-4-3-5-16(21)10-15)23-20(26)24(12)11-14-6-8-17(22)9-7-14/h3-10,19H,11H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
GQKDYGFFSFJDER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
448.00117

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18BrClN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
449.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(NC(=S)N1CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)Br)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(NC(=S)N1CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)Br)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.00117

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
15  21  8
15  22  8
16  19  8
17  20  8
19  23  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
7  10  3

$$$$