67397647
  -OEChem-05152403212D

 58 60  0     1  0  0  0  0  0999 V2000
    8.3053    4.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    4.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2021    6.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    6.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320    6.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    6.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6143    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9467    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9233    4.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2558    4.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6143    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9467    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1143    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4467    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0265    6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    6.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    6.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617    5.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    5.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019    5.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    5.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838    6.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556    7.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    6.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    7.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    7.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    7.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3351    5.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    5.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    7.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5773    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
 19  3  1  1  0  0  0
  3 47  1  0  0  0  0
 20  4  1  1  0  0  0
  4 48  1  0  0  0  0
 21  5  1  1  0  0  0
  5 49  1  0  0  0  0
 22  6  1  1  0  0  0
  6 50  1  0  0  0  0
  7 27  1  0  0  0  0
  7 53  1  0  0  0  0
  8 28  1  0  0  0  0
  8 54  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  2  0  0  0  0
 25 11  1  6  0  0  0
 11 29  1  0  0  0  0
 11 31  1  0  0  0  0
 26 12  1  6  0  0  0
 12 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 31  2  0  0  0  0
 13 33  1  0  0  0  0
 14 32  2  0  0  0  0
 14 34  1  0  0  0  0
 15 29  1  0  0  0  0
 15 33  2  0  0  0  0
 16 30  1  0  0  0  0
 16 34  2  0  0  0  0
 17 33  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 34  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  6  0  0  0
 23 39  1  0  0  0  0
 24 28  1  6  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67397647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/AAAAAAAAAAAAAAAAAAAASJAAAAgQAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAANABgAoAAABNAAAAAEAAAABAAAIAACDEAIAiAAOQAAHBgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C8H12N4O5/c2*9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2*2-6,13-15H,1H2,(H2,9,11,16)/t2*3-,4-,5-,6-/m11/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYSDZXGDWHEQSY-KZXKDKCNSA-N

> <PUBCHEM_EXACT_MASS>
488.16153899

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N8O10

> <PUBCHEM_MOLECULAR_WEIGHT>
488.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
282

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.16153899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  11  6
11  29  8
11  31  8
26  12  6
12  30  8
12  32  8
13  31  8
13  33  8
14  32  8
14  34  8
15  29  8
15  33  8
16  30  8
16  34  8
23  27  6
24  28  6
19  3  5
20  4  5
21  5  5
22  6  5

$$$$