65457
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 23 24  0     0  0  0  0  0  0999 V2000
    1.2803   -2.5333    0.1892 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.4270    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    1.3680   -0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    1.4593   -0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    3.4351   -0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -0.7715    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -0.6473    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -1.8599   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -0.4143    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.0687   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    0.1230    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -2.5722   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -1.1350    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -2.2096    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    1.8378   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -2.1437   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    0.4241    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -3.4144   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.8599    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509   -2.7705    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    3.8937   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    3.9444   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAEAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgBQAAABjAiBmAAxAILAAACoAiVSdACCAAEgAAAJiAAABMioICKAmRGEIAhggAIIiUcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-bromo-6-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-bromo-6-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-5-bromo-6-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-5-bromanyl-6-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-bromo-6-phenyl-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
CIUUIPMOFZIWIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
264.985074

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8BrN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
266.09402

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)N)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)N)Br

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.985074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  15  8
14  15  8
3  11  8
3  6  8
4  11  8
4  12  8
6  8  8
7  10  8
7  9  8
8  12  8
9  13  8

$$$$