94029
  -OEChem-01300816112D

 18 17  0     0  0  0  0  0  0999 V2000
    1.5005    5.2400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
94029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADADBAAQDAALAAACoAhBhVAAAAAAAAAAAAAAgABCAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-5-methyl-3H-pyrimidin-2-one hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-5-methyl-3H-pyrimidin-2-one hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-amino-5-methyl-3H-pyrimidin-2-one hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-amino-5-methyl-3H-pyrimidin-2-one hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-5-methyl-3H-pyrimidin-2-one hydrochloride

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H7N3O.ClH/c1-3-2-7-5(9)8-4(3)6;/h2H,1H3,(H3,6,7,8,9);1H/f/h8H,6H2;

> <PUBCHEM_EXACT_MASS>
161.03559

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
161.58952

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC(=O)N=C1)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(NC(=O)N=C1)N.Cl

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.03559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_SUBSTANCE_ID>
44424678

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSpider

> <PUBCHEM_EXT_DATASOURCE_REGID>
84860

> <PUBCHEM_XREF_EXT_ID>
84860

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemspider.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemspider.com/Chemical-Structure.84860.html

> <PUBCHEM_CID_ASSOCIATIONS>
94029  1
313  2
65040  2

> <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  7  8
5  10  8
5  9  8
6  7  8
6  9  8

$$$$