53462765
  -OEChem-05072409222D

 45 45  0     1  0  0  0  0  0999 V2000
    4.2690    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3450    0.0000 N   0  0  0  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
    4.2690   -1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    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
    6.8671   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.1550    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
    3.4030    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.4276    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
    3.7320   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -2.8450    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 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53462765

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAcCAAACDzxgAcDCALABgAJAAAAEAAAAAAAAAAGAIAIAACTEAIAgAAnQAAfFgIXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H23N3O7/c1-3-4-5-21-11-8(13-12(19)15(2)14-20)10(18)9(17)7(6-16)22-11/h7-11,16-18H,3-6H2,1-2H3,(H,13,19)

> <PUBCHEM_IUPAC_INCHIKEY>
CRYSPCRGLHJZTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
321.15360008

> <PUBCHEM_MOLECULAR_FORMULA>
C12H23N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
321.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)N(C)N=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)N(C)N=O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.15360008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$