21117494
  -OEChem-04262417522D

 37 37  0     1  0  0  0  0  0999 V2000
    8.0705    3.5850    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    2.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    6.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    4.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    3.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705    4.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    2.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    3.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    4.5316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    5.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    7.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4118    2.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7208    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2208    2.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3086    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    1.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    1.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    3.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    4.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    7.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    7.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    3.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    4.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  1  0  0  0
  3 29  1  0  0  0  0
 16  4  1  1  0  0  0
  4 30  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 22  2  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 12  1  0  0  0  0
 18 11  1  6  0  0  0
 11 20  1  0  0  0  0
 12 21  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  6  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21117494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAYCCAACBThgwYFEAZIFhAqQAMxNIAQgAsSgKAVQACIAACDWAIAiCAeQAAPCAITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
GIDIRGWFRFLEHN-UHSSARMYSA-N

> <PUBCHEM_EXACT_MASS>
342.05766507

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15N4O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
342.20

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

> <PUBCHEM_CACTVS_TPSA>
222

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.05766507

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  12  8
18  11  6
11  20  8
12  21  8
13  20  8
13  21  8
17  19  6
15  3  5
16  4  5

$$$$