3467
  -OEChem-05112402212D

 76 78  0     1  0  0  0  0  0999 V2000
    5.4641    0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    2.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117    4.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5382    1.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    3.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.1980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.6980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.8020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.6980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221    1.7417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7952    2.8551    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1373    1.9154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -2.6980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4380    3.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -3.6980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.6980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6720    4.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    1.2668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    3.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -4.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -4.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    3.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    4.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -4.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1488    1.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1396    2.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    4.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    4.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    3.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    3.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    0.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    4.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    1.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    1.8641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  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
  3 57  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  6 65  1  0  0  0  0
  7 23  1  0  0  0  0
  7 66  1  0  0  0  0
  8 16  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 17  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 10 62  1  0  0  0  0
 11 24  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 29  1  0  0  0  0
 12 33  1  0  0  0  0
 12 70  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 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_MARKUP>
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_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>
477.31624873

> <PUBCHEM_MOLECULAR_FORMULA>
C21H43N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 3467

> <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>
477.31624873

> <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

$$$$