68355809
  -OEChem-04232417032D

 39 40  0     1  0  0  0  0  0999 V2000
    3.6377    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    2.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    3.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -0.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -3.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    1.6586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2558    0.7076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9467    1.6586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4467    0.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3590    2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    2.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    1.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -0.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    2.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    3.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172    3.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    4.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    4.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    0.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    0.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926    1.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -4.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -4.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
 15  8  1  6  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
 10 18  2  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  6  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68355809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYDCANABgAoAACRPAAAAAEAAAABAAAIAACDEAIAiAAPQAAHBgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N4O7/c1-5(18)21-8-7(3-17)23-10(9(8)22-6(2)19)16-4-14-11(13)15-12(16)20/h4,7-10,17H,3H2,1-2H3,(H2,13,15,20)/t7-,8?,9?,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RDGXEOLBSVCHEN-SEZDTBSWSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
328.10189886

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
328.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(OC(C1OC(=O)C)N2C=NC(=NC2=O)N)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1[C@H](O[C@H](C1OC(=O)C)N2C=NC(=NC2=O)N)CO

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.10189886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  18  8
10  23  8
14  16  6
12  2  3
13  3  3
15  8  6
8  17  8
8  18  8
9  17  8
9  23  8

$$$$