46181127
  -OEChem-05062414442D

 42 42  0     1  0  0  0  0  0999 V2000
    8.0705    3.5725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    4.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    6.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    6.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    3.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6686    4.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705    4.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    2.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2558    4.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9467    5.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4467    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3590    6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    4.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8026    3.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    6.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    5.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    5.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    6.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    7.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    7.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    5.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351    4.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    4.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040    3.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2011    3.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    3.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2055    3.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 23  1  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 31  1  0  0  0  0
 16  4  1  1  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  2  0  0  0  0
  7 41  1  0  0  0  0
  8 24  1  0  0  0  0
  8 42  1  0  0  0  0
 18 11  1  6  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  2  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  6  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46181127

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvABAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgQQCAAACBTlwAaBAANABoIoAAABNHBAAAEAAAABAAAIAACDEAIAiAAOQAAHBgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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;2-hydroxyethanesulfonic acid

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

> <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;2-hydroxyethanesulfonic acid

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

> <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;2-oxidanylethanesulfonic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N4O5.C2H6O4S/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6;3-1-2-7(4,5)6/h2-6,13-15H,1H2,(H2,9,11,16);3H,1-2H2,(H,4,5,6)/t3-,4-,5-,6-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
IGNHMPQQTJMVGN-MVNLRXSJSA-N

> <PUBCHEM_EXACT_MASS>
370.07944934

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N4O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
370.34

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

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

> <PUBCHEM_CACTVS_TPSA>
224

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.07944934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
18  11  6
11  20  8
11  21  8
12  20  8
12  22  8
13  21  8
13  22  8
17  19  6
15  3  5
16  4  5

$$$$