2746297
  -OEChem-04252400132D

 32 33  0     0  0  0  0  0  0999 V2000
    7.1962   -0.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 27  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2746297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQQAAAACAiB1gIz2ZZIFAioASTybASC0ClnCrAJmD2wbNiKLjLg/fmFNQhs0ANY6ae8AAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(2-aminophenyl)sulfanyl-6-methyl-pyrimidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-aminophenyl)thio]-6-methyl-4-pyrimidinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(2-aminophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(2-aminophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(2-aminophenyl)sulfanyl-6-methyl-pyrimidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-aminophenyl)thio]-6-methyl-pyrimidine-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3O2S/c1-8-7-10(12(17)18-2)16-13(15-8)19-11-6-4-3-5-9(11)14/h3-7H,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QAUJLCZVDJWYBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
275.07284784

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
275.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=N1)SC2=CC=CC=C2N)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=N1)SC2=CC=CC=C2N)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.07284784

> <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>
11  12  8
13  15  8
14  16  8
15  16  8
4  10  8
4  9  8
5  10  8
5  11  8
7  13  8
7  8  8
8  14  8
9  12  8

$$$$