69912663
  -OEChem-04172421072D

 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   -1.5947    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    0.8021    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  3  0  0  0  0  0  0  0  0  0
    3.9467   -2.2367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8435   -0.4766    0.0000 C   0  0  0  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
    3.5807    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    1.8021    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
    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
    6.3451   -0.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.1122    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
    3.9162   -3.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -1.1798    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
    5.8497    2.1121    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
    3.9098    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 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  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 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 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 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69912663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAYCAAADFThgAYDAAJABgAoABIhNAAQAAEAAAAWAAAYAACDEAIAgAAOQAAHHgITAADwMAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-2-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2,4-triazin-3-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O5/c1-9(17)6(15)4(3-14)18-7(9)13-8(16)12-5(10)2-11-13/h2,4,6-7,14-15,17H,3H2,1H3,(H2,10,12,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRZFAJAYZATFAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
258.09641956

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
258.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(OC1N2C(=O)N=C(C=N2)N)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(C(OC1N2C(=O)N=C(C=N2)N)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.09641956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  15  3
17  18  8
10  2  3
11  3  3
12  6  3
6  16  8
6  7  8
7  17  8
8  16  8
8  18  8

$$$$