53462753
  -OEChem-05102418212D

 36 36  0     1  0  0  0  0  0999 V2000
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53462753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAcCAAACDzxgAcDCALABgAJAAAAEAAAAAAAAAAGAIAIAACTEAIAgAAnQAAfFgIXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]-1-methyl-1-nitroso-urea

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-3-oxanyl]-1-methyl-1-nitrosourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-1-methyl-1-nitrosourea

> <PUBCHEM_IUPAC_NAME>
3-[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-1-methyl-1-nitrosourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(oxidanyl)oxan-3-yl]-1-methyl-1-nitroso-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4,5-dihydroxy-2-methoxy-6-methylol-tetrahydropyran-3-yl)-1-methyl-1-nitroso-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H17N3O7/c1-12(11-17)9(16)10-5-7(15)6(14)4(3-13)19-8(5)18-2/h4-8,13-15H,3H2,1-2H3,(H,10,16)

> <PUBCHEM_IUPAC_INCHIKEY>
GCHXDOZUGBLXKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
279.10664989

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
279.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C(=O)NC1C(C(C(OC1OC)CO)O)O)N=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C(=O)NC1C(C(C(OC1OC)CO)O)O)N=O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.10664989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
14  16  3
12  2  3
13  3  3
15  4  3
11  8  3

$$$$