376148
  -OEChem-05211321522D

 35 36  0     1  0  0  0  0  0999 V2000
    5.5116   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -1.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -1.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -3.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.8407    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6808   -1.7067    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875   -2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -2.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -0.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    0.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -3.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -2.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -0.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044   -0.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -3.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
376148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADBTxgAcDCAPABgCIAgFWUACAAAAAAAAAAAEIAECTEAAAAQAnQAANByIXAMBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[[4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(4,5-dimethylol-1,3-dioxolan-2-yl)methyl]-5-methyl-pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N2O6/c1-6-2-13(11(17)12-10(6)16)3-9-18-7(4-14)8(5-15)19-9/h2,7-9,14-15H,3-5H2,1H3,(H,12,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IFAVEVZMSGHYNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.1

> <PUBCHEM_EXACT_MASS>
272.100836

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
272.25454

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)CC2OC(C(O2)CO)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)CC2OC(C(O2)CO)CO

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.100836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  13  3
15  17  8
17  18  8
7  15  8
7  16  8
8  16  8
8  18  8
9  14  3

$$$$