649
  -OEChem-02040815592D

 14 14  0     0  0  0  0  0  0999 V2000
    5.4641   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACADBgAQBAALAAAAIAAEQEAAAAAAAAAAAAIEIAACAAAgAQAAEAAAIFyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexahydropyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
hexahydropyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1,3-diazinane-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diazinane-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dihydrouracil

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H

> <PUBCHEM_CACTVS_XLOGP>
-1.2

> <PUBCHEM_EXACT_MASS>
114.042927

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
114.10264

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.042927

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
5

> <PUBCHEM_SUBSTANCE_ID>
1433808

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC00895228

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=20468">Acros Organics 20468</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of L01918">Alfa-Aesar L01918</A>
<a target=_blank href="mailto:orders@chemical-block.com?SUBJECT=price and availability of A2439/0103396">Chemical Block A2439/0103396</A>
<a target=_blank href="mailto:enamine@enamine.net?SUBJECT=price and availability of EN300-10815">Enamine EN300-10815</A>
<a target=_blank href="mailto:enamine@enamine.net?SUBJECT=price and availability of T5292076">Enamine T5292076</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
504-07-4
ZINC00895228

> <PUBCHEM_GENERIC_REGISTRY_NAME>
504-07-4

> <PUBCHEM_XREF_EXT_ID>
ZINC00895228

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=895228

> <PUBCHEM_CID_ASSOCIATIONS>
649  1

$$$$