56588728
  -OEChem-04252404452D

 49 51  0     1  0  0  0  0  0999 V2000
    2.0000   -4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 S   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
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    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    1.2500    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
    6.3301   -1.2500    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    0.2500    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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    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   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   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
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgYQAAAADC7BmCYzDoPABACMAiTSSACCCAAgJQkIiIEODsiMJjqFsxuEMChuwBOIqUeY2KOOJAAAAAAAAABIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-thioxo-1,6-dihydropyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorobenzyl)-6-(4-methoxyphenyl)-4-methyl-2-thioxo-1,6-dihydropyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN2O3S/c1-13-18(20(25)27-3)19(15-6-10-17(26-2)11-7-15)23-21(28)24(13)12-14-4-8-16(22)9-5-14/h4-11,19H,12H2,1-3H3,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
DWVNHKIEPWPGBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
416.0961414

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.9

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

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

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.0961414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  17  8
11  18  8
16  22  8
16  23  8
17  19  8
18  20  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
8  11  3

$$$$