67684522
  -OEChem-04182422542D

 32 33  0     1  0  0  0  0  0999 V2000
    5.0298   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -3.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -2.2367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4118   -1.2857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7208   -2.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -1.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -3.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -3.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629    1.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    2.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    2.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    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 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  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 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 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 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67684522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAYCAAACBzhgAYDAAJABgAoAQIgNAAQAAEAAAAWAAA4AACDEAIAgAAOQAAHDgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-2-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-methyl-1,2,4-triazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-2-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-methyl-1,2,4-triazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-2-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,2,4-triazin-3-one

> <PUBCHEM_IUPAC_NAME>
5-amino-2-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,2,4-triazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-6-methyl-1,2,4-triazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-2-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-6-methyl-1,2,4-triazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O5/c1-3-7(10)11-9(17)13(12-3)8-6(16)5(15)4(2-14)18-8/h4-6,8,14-16H,2H2,1H3,(H2,10,11,17)/t4-,5?,6?,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JVNBACRJAZZHPP-LVHTXCCMSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
258.09641956

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
258.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=O)N=C1N)[C@H]2C(C([C@H](O2)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>
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>
12  14  6
16  17  8
10  2  3
11  3  3
13  6  6
6  15  8
6  7  8
7  16  8
8  15  8
8  17  8

$$$$