21120135
  -OEChem-04232403212D

 53 51  0     1  0  0  0  0  0999 V2000
    8.0705    0.8660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    5.1350    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    9.4040    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    3.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    4.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    2.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    7.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    5.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    4.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705    6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    9.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    8.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705   10.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    4.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    8.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    5.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    6.0817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    7.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    8.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    2.9551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4118    3.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7208    2.9551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    4.4939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3086    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    6.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    7.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    7.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    2.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    3.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    4.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    1.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    1.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    5.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    9.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    8.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    4.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    6.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    9.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    9.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   10.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 18  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
 25  5  1  1  0  0  0
  5 39  1  0  0  0  0
 26  6  1  1  0  0  0
  6 40  1  0  0  0  0
  7 29  1  0  0  0  0
  7 42  1  0  0  0  0
  8 32  2  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 21 22  1  0  0  0  0
 28 21  1  6  0  0  0
 21 30  1  0  0  0  0
 22 31  2  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 33  1  0  0  0  0
 26 28  1  0  0  0  0
 26 34  1  0  0  0  0
 27 29  1  6  0  0  0
 27 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 41  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21120135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvgMAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAYCCAACBThgwYFEAZIFhAqQAMxNIAQgAsSgKAVQACIAACDWAIAiCAeQAAPCAITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;phosphoric acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide;phosphoric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
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]-1,2,4-triazole-3-carboxamide;phosphoric acid

> <PUBCHEM_IUPAC_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;phosphoric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;phosphoric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;phosphoric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4O5.3H3O4P/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;3*1-5(2,3)4/h2-5,8,13-15H,1H2,(H2,9,16);3*(H3,1,2,3,4)/t3-,4-,5-,8-;;;/m1.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
HBTKLTPVEYOIRX-JWYZMMGYSA-N

> <PUBCHEM_EXACT_MASS>
538.01145621

> <PUBCHEM_MOLECULAR_FORMULA>
C8H21N4O17P3

> <PUBCHEM_MOLECULAR_WEIGHT>
538.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
377

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.01145621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
28  21  6
21  30  8
22  31  8
23  30  8
23  31  8
27  29  6
25  5  5
26  6  5

$$$$