3040278
  -OEChem-05072423032D

 78 79  0     1  0  0  0  0  0999 V2000
   10.0240    6.3850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    8.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    5.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    8.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    7.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   10.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   10.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900    6.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580    5.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240    7.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240    5.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    7.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   11.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    5.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    1.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    7.7331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4860    6.2331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4860    7.2331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2181    7.2331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3520    5.7331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2181    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    9.2331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6200   10.7331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4860   10.2331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7540   10.2331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7540    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    4.8670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2540   11.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    4.8670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6200    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   12.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    8.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    6.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    6.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    5.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    5.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287    6.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    8.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   11.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    9.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    9.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    8.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    7.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    8.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720    4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    4.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    5.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    7.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   11.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   11.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   10.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   12.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    4.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   10.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    9.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    4.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    3.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   11.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   12.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   12.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    6.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    1.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    2.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270    6.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210    6.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  1  0  0  0  0
  5 55  1  0  0  0  0
  6 26  1  0  0  0  0
  6 61  1  0  0  0  0
  7 27  1  0  0  0  0
  7 62  1  0  0  0  0
  8 29  1  0  0  0  0
  8 34  1  0  0  0  0
  9 77  1  0  0  0  0
 10 78  1  0  0  0  0
 13 21  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 22  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 25  1  0  0  0  0
 15 33  1  0  0  0  0
 15 59  1  0  0  0  0
 16 31  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 73  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 35  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 68  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3040278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vABAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAAAAAAAAHgAQCAAADHzxgAcCCALABoCAACBCADCACAAgIAAACIAIAAgTEAIAwQAnQAAHkAAfAAPwcA0MAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;sulfuric acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2<I>H</I>-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid

> <PUBCHEM_IUPAC_NAME>
2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4,6-bis(azanyl)-3-[[3-azanyl-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;sulfuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H39N5O7.H2O4S/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2;1-5(2,3)4/h4,10-19,24-28H,5-8,21-23H2,1-3H3;(H2,1,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
MLNKOZMHSGQJSH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
559.25232831

> <PUBCHEM_MOLECULAR_FORMULA>
C20H41N5O11S

> <PUBCHEM_MOLECULAR_WEIGHT>
559.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNC)N)N)N)O.OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNC)N)N)N)O.OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
283

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
559.25232831

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <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>
21  13  3
22  14  3
25  15  3
31  16  3
18  2  3
24  2  3
19  3  3
29  3  3
20  5  3
26  6  3
27  7  3

$$$$