20899656
  -OEChem-05132417002D

 31 32  0     0  0  0  0  0  0999 V2000
    4.5981    4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   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
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    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
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    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
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20899656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgYQAAAADArBniS/0JbIEAioAzV3dACC0Cl1B6AJ2CE4ZtiIKLrB29GEJYholALIyecQAAAIAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chlorophenyl)-4-methyl-2-methylsulfanyl-pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chlorophenyl)-4-methyl-2-(methylthio)-5-pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chlorophenyl)-4-methyl-2-methylsulfanyl-pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chlorophenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12ClN3OS/c1-8-11(7-15-13(16-8)19-2)12(18)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QQGFMJRWPGIRDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
293.0389609

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
293.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=NC=C1C(=O)NC2=CC=C(C=C2)Cl)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=NC=C1C(=O)NC2=CC=C(C=C2)Cl)SC

> <PUBCHEM_CACTVS_TPSA>
80.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.0389609

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
13  16  8
14  17  8
16  18  8
17  18  8
5  15  8
5  8  8
6  11  8
6  15  8
7  11  8
7  8  8
9  13  8
9  14  8

$$$$