68259674
  -OEChem-05082418092D

 34 35  0     1  0  0  0  0  0999 V2000
    4.8556    0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    2.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    0.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -2.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -2.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -3.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    1.7109    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4736    0.7598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1646    1.7109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6646    0.1721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5768    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    2.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    1.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    2.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    3.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002    3.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    0.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    3.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -4.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -4.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
 14  7  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  2  0  0  0  0
  9 17  2  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  6  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68259674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYDCANABgAoAACRPAAAAAEAAAABAAAIAACDEAIAiAAOQAAHBgITAADwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxy-2-oxolanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(2R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R,5R)-5-(4-amino-2-keto-s-triazin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N4O6/c1-4(15)19-2-5-6(16)7(17)8(20-5)14-3-12-9(11)13-10(14)18/h3,5-8,16-17H,2H2,1H3,(H2,11,13,18)/t5-,6?,7?,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KWSJMBAVTSNOTR-LFHVAVFRSA-N

> <PUBCHEM_XLOGP3>
-2.1

> <PUBCHEM_EXACT_MASS>
286.09133418

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
286.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1C(C(C(O1)N2C=NC(=NC2=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC[C@@H]1C(C([C@@H](O1)N2C=NC(=NC2=O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.09133418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  6
11  2  3
12  3  3
14  7  6
7  16  8
7  17  8
8  16  8
8  19  8
9  17  8
9  19  8

$$$$