68091307
  -OEChem-05072409352D

 31 32  0     1  0  0  0  0  0999 V2000
    3.6377    1.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -1.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -1.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -3.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.3214    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4467    0.7825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2558    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    2.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3590    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    2.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    0.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    0.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222    1.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    2.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    3.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -0.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -1.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -2.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -2.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -3.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
 10  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  6  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68091307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACBThgAYDAANABgAoAAABNAAAAAGAAAABAAAIAACBEAIAiAAOQAAPBwIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-4-imino-3-methyl-s-triazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N4O4/c1-12-8(10)11-4-13(9(12)16)7-2-5(15)6(3-14)17-7/h4-7,10,14-15H,2-3H2,1H3/t5?,6-,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MELNBRUHOQCFJN-JXBXZBNISA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
242.10150494

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
242.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=N)N=CN(C1=O)C2CC(C(O2)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=N)N=CN(C1=O)[C@H]2CC([C@H](O2)CO)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.10150494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  6
9  2  3
10  5  6
5  14  8
5  15  8
6  14  8
6  16  8
7  15  8
7  16  8

$$$$