5901
  -OEChem-04182423002D

 28 29  0     1  0  0  0  0  0999 V2000
    5.0298   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -2.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -1.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -2.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -3.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -3.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.2671    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
 11  2  1  1  0  0  0
  2 24  1  0  0  0  0
 10  3  1  1  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
 13  7  1  6  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  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 18  1  0  0  0  0
 12 14  1  6  0  0  0
 12 20  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
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAYCAAACBThgAYBAALABgAoABExEAAQAAAAAAAWAAAIAACDEAIAgAAOQAAfHyITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazine-3,5-dione

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazine-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WYXSYVWAUAUWLD-SHUUEZRQSA-N

> <PUBCHEM_XLOGP3>
-2.1

> <PUBCHEM_EXACT_MASS>
245.06478508

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
245.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.06478508

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  6
16  17  8
11  2  5
10  3  5
13  7  6
7  15  8
7  8  8
8  16  8
9  15  8
9  17  8

$$$$