49792501
  -OEChem-05112418562D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    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
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    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
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 16  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAiBngY3uJbIFACoAybzbACCgCk1AqAJ2KE4bNiILrLA/dmENQhs0ANI6aeYyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[6-(methylamino)-4-pyrimidinyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[6-(methylamino)pyrimidin-4-yl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3O2/c1-14-12-7-11(15-8-16-12)9-3-5-10(6-4-9)13(17)18-2/h3-8H,1-2H3,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
RIXHARAVFLLVFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
243.100776666

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
243.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=NC=NC(=C1)C2=CC=C(C=C2)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=NC=NC(=C1)C2=CC=C(C=C2)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
64.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.100776666

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  11  8
10  12  8
13  14  8
3  16  8
3  7  8
5  14  8
5  16  8
6  8  8
6  9  8
7  13  8
8  11  8
9  12  8

$$$$