68517483
  -OEChem-05072416362D

 32 33  0     1  0  0  0  0  0999 V2000
    3.6377    1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    3.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -1.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -1.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -3.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    1.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9467    2.2367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4467    0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9467    2.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3590    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    1.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    2.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    0.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    3.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888   -0.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    0.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
 12  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  6  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
68517483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYDAANABgAoAAIgNAAAAAEAAAABAAAYAACDEAIAiAAOQAAHBgKTAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-methyl-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-methyl-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-1-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_NAME>
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-methyl-1,3,5-triazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-6-methyl-s-triazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O5/c1-3-11-8(10)12-9(17)13(3)7-6(16)5(15)4(2-14)18-7/h4-7,14-16H,2H2,1H3,(H2,10,12,17)/t4-,5?,6?,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHHKGVIFQLKTNV-WMXYBCMPSA-N

> <PUBCHEM_XLOGP3>
-2.2

> <PUBCHEM_EXACT_MASS>
258.09641956

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
258.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=NC(=O)N1[C@H]2C(C([C@H](O2)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.09641956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  6
10  2  3
11  3  3
12  6  6
6  15  8
6  16  8
7  15  8
7  18  8
8  16  8
8  18  8

$$$$