60172959
  -OEChem-04192406492D

 39 39  0     1  0  0  0  0  0999 V2000
    8.0705    4.1450    0.0000 S   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    4.6450    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
    7.2045    4.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    3.1450    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
    7.5145    5.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    4.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945    4.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4505    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6905    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
  3 28  1  0  0  0  0
 13  4  1  1  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  2  0  0  0  0
  8  9  1  0  0  0  0
 15  8  1  6  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  6  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60172959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgQYCAAACBThgwaHEAZIFgoqAAMxNEAQgAsSgKAVQACIAACDWAIAiCAeQAAPCAITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <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;methylsulfinylmethane

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4O5.C2H6OS/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;1-4(2)3/h2-5,8,13-15H,1H2,(H2,9,16);1-2H3/t3-,4-,5-,8-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
PYZPARCHHWCUFX-UHSSARMYSA-N

> <PUBCHEM_EXACT_MASS>
322.09470548

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
322.34

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

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

> <PUBCHEM_CACTVS_TPSA>
180

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.09470548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  17  8
10  18  8
14  16  6
12  3  5
13  4  5
15  8  6
8  17  8
8  9  8
9  18  8

$$$$