25630883
  -OEChem-05181301282D

 30 31  0     0  0  0  0  0  0999 V2000
    6.3301    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 30  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25630883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgAACAAADQDBkwQ9mJYIEgCoADL3bACAgCkRAqAJUCE4ZBCACJJAyUAERAgMAALAACA0AAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-pyrimidin-2-yl-2-(pyrimidin-2-ylmethyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-pyrimidinyl)-2-(2-pyrimidinylmethyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-pyrimidin-2-yl-2-(pyrimidin-2-ylmethyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-pyrimidin-2-yl-2-(pyrimidin-2-ylmethyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-pyrimidyl)-2-(2-pyrimidylmethyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N4O2/c17-12(18)9(7-10-13-3-1-4-14-10)8-11-15-5-2-6-16-11/h1-6,9H,7-8H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
MXSGIVAJXIIMDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
244.096026

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
244.24928

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=C(N=C1)CC(CC2=NC=CC=N2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=C(N=C1)CC(CC2=NC=CC=N2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.096026

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  18  8
14  17  8
15  18  8
16  17  8
3  11  8
3  13  8
4  12  8
4  14  8
5  11  8
5  15  8
6  12  8
6  16  8

$$$$