44462780
  -OEChem-04262403132D

 32 33  0     1  0  0  0  0  0999 V2000
    5.0298   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -3.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -2.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -1.3807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -2.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -2.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -3.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -3.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    3.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    4.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    4.2441    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
 10  2  1  1  0  0  0
  2 25  1  0  0  0  0
 11  3  1  1  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
 13  6  1  6  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  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 20  1  0  0  0  0
 12 14  1  6  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44462780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAYCAAACBThgAYDAALABgAoABIhNAAQAAEAAAAXAIAYAACDEAIAgAAOQAAHHgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <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]-5-(methylamino)-1,2,4-triazin-3-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O5/c1-10-5-2-11-13(9(17)12-5)8-7(16)6(15)4(3-14)18-8/h2,4,6-8,14-16H,3H2,1H3,(H,10,12,17)/t4-,6-,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LAHPMWFZIQCWCX-XVFCMESISA-N

> <PUBCHEM_XLOGP3>
-2.1

> <PUBCHEM_EXACT_MASS>
258.09641956

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
258.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=NC(=O)N(N=C1)C2C(C(C(O2)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=NC(=O)N(N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.09641956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$