68995390
  -OEChem-04162413172D

 42 43  0     1  0  0  0  0  0999 V2000
    7.6388    4.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    6.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2078    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    6.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9478    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2568    4.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9478    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4478    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600    6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3138    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4478    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    6.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    5.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354    5.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172    6.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    7.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834    7.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686    5.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8507    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 14  2  1  1  0  0  0
  2 32  1  0  0  0  0
 15  3  1  1  0  0  0
  3 33  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 24  2  0  0  0  0
 17  7  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 38  1  0  0  0  0
 12 22  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  6  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 34  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68995390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAASAAAAAgQAAAAAAAAAAAAAAAHgAQCAAACBThgAYBAAPABgCoADBjdAAAAAEAAgABAAAYABCDEAIAiAAOQAAHBwITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;6-amino-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4O5.C4H5N3O/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6;5-3-1-2-6-4(8)7-3/h2-6,13-15H,1H2,(H2,9,11,16);1-2H,(H3,5,6,7,8)/t3-,4-,5-,6-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QPAUXHSDRHGWJV-MVNLRXSJSA-N

> <PUBCHEM_EXACT_MASS>
355.12403129

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N7O6

> <PUBCHEM_MOLECULAR_WEIGHT>
355.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC(=O)N=C1)N.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC(=O)N=C1)N.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
208

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.12403129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  22  8
11  24  8
13  24  8
13  25  8
16  18  6
14  2  5
22  23  8
23  25  8
15  3  5
17  7  6
7  19  8
7  20  8
8  19  8
8  21  8
9  20  8
9  21  8

$$$$