3467
  -OEChem-11151304162D

 76 78  0     1  0  0  0  0  0999 V2000
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    7.7331    0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -0.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    2.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331    3.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331   -2.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.4030   -1.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.2331    1.4535    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    2.3195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7331    2.3195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2331    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    2.3195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4030   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2331    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4231    1.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3408    3.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -3.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -1.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -0.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4030   -0.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -0.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    2.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    1.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    0.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6962    1.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5431    0.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700    1.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    3.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -3.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8531    3.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2331    3.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
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  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
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  7 23  1  0  0  0  0
  7 66  1  0  0  0  0
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  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
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 10 32  1  0  0  0  0
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 11 24  1  0  0  0  0
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 12 33  1  0  0  0  0
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 16 37  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 43  1  0  0  0  0
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 30 60  1  0  0  0  0
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 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
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 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
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 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAHgAQCAAADHzxgAcCCALABgAAAAAAAAAAAAAAAAAAAIAIAAATEAIAwAAnQAAHEAAXAAHw8C0MAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4,6-diamino-3-[[3-amino-6-[1-(methylamino)ethyl]-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_NAME>
2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4,6-bis(azanyl)-3-[3-azanyl-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CEAZRRDELHUEMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.1

> <PUBCHEM_EXACT_MASS>
477.316249

> <PUBCHEM_MOLECULAR_FORMULA>
C21H43N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
477.59542

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC

> <PUBCHEM_CACTVS_TPSA>
200

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.316249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

> <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  1  3
19  1  3
20  10  3
24  11  3
14  2  3
22  2  3
25  28  3
29  31  3
15  3  3
21  6  3
23  7  3
16  8  3
17  9  3

$$$$