14367009
  -OEChem-05302104292D

 35 36  0     1  0  0  0  0  0999 V2000
    5.3122   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.1307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0032   -2.0817    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5032   -0.5429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0032   -2.0817    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5910   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -3.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -3.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062    2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -3.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    2.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  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>
14367009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADBThgAYDAAPABgCIAgFWUACAAAAAAAAAAAEIAECDEAIAgQAPQAAPByITAMDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-hydroxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-oxolanyl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxy-3-methoxy-5-methylol-tetrahydrofuran-2-yl)-5-methyl-pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
YHRRPHCORALGKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
272.10083623

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
272.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OC

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.10083623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  3
14  16  8
16  18  8
9  2  3
10  3  3
11  7  3
7  14  8
7  15  8
8  15  8
8  18  8

$$$$
