9859754
  -OEChem-05052401282D

 32 32  0     1  0  0  0  0  0999 V2000
    4.2690    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
 10  7  1  6  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  1  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9859754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAcCAAACDzxgAcDCALABgAJAAAAEAAAAAAAAAAGAIAIAACTEAIAgAAHQAAdFgIXAAHwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]-1-methyl-1-nitroso-urea

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-3-oxanyl]-1-methyl-1-nitrosourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>R</I>,4<I>S</I>,6<I>S</I>)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-methyl-1-nitrosourea

> <PUBCHEM_IUPAC_NAME>
3-[(3R,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-methyl-1-nitrosourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3R,4S,6S)-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]-1-methyl-1-nitroso-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3R,4S,6S)-2,4-dihydroxy-6-methylol-tetrahydropyran-3-yl]-1-methyl-1-nitroso-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15N3O6/c1-11(10-16)8(15)9-6-5(13)2-4(3-12)17-7(6)14/h4-7,12-14H,2-3H2,1H3,(H,9,15)/t4-,5-,6+,7?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYARVJOAHMPQNS-VNEOENNNSA-N

> <PUBCHEM_XLOGP3>
-1

> <PUBCHEM_EXACT_MASS>
249.09608521

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
249.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C(=O)NC1C(CC(OC1O)CO)O)N=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C(=O)N[C@@H]1[C@H](C[C@H](OC1O)CO)O)N=O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.09608521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  5
11  2  5
14  3  3
10  7  6

$$$$