512877
  -OEChem-04242420572D

 71 73  0     1  0  0  0  0  0999 V2000
    6.0010   -2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5875    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
    6.0010   -0.4125    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
    9.2331    1.4535    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
    6.8671   -1.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -2.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -0.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.9125    0.0000 C   0  0  2  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
    8.2331    1.4535    0.0000 C   0  0  1  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
    7.7331    2.3195    0.0000 C   0  0  1  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
    2.5369   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331    2.3195    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  2  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
    6.8671   -2.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596   -0.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.6131    1.4535    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
    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
    2.4030   -1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.8565    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
    8.3408    3.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    3.3976    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
    9.5431    3.7225    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
   11.3531    2.3195    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
   11.8531    3.1856    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
 13  1  1  6  0  0  0
 19  1  1  6  0  0  0
 14  2  1  6  0  0  0
 24  2  1  6  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
 15  4  1  1  0  0  0
  4 50  1  0  0  0  0
 21  5  1  6  0  0  0
  5 56  1  0  0  0  0
 22  6  1  1  0  0  0
  6 57  1  0  0  0  0
  7 24  1  0  0  0  0
  7 29  1  0  0  0  0
 16  8  1  1  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 17  9  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 20 10  1  1  0  0  0
 10 28  1  0  0  0  0
 10 54  1  0  0  0  0
 26 11  1  6  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 31 12  1  1  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  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 49  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
512877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAAAAAAAAHgAQCAAADHzxgAcCCALABgCAACBCAACACAAgIAAACIAIAAgTEAIAwQAnQAAHkAAfAAPwcA0MAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-4,6-diamino-3-[[(2<I>S</I>,3<I>R</I>)-3-amino-6-[(1<I>S</I>)-1-aminoethyl]-3,4-dihydro-2<I>H</I>-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-bis(azanyl)-3-[[(2S,3R)-3-azanyl-6-[(1S)-1-azanylethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-[(1S)-1-aminoethyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H39N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h5,8-11,13-19,25-28H,4,6-7,21-24H2,1-3H3/t8-,9+,10-,11+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUSXOPRDIDWMFO-CTMSJIKGSA-N

> <PUBCHEM_XLOGP3_AA>
-4.7

> <PUBCHEM_EXACT_MASS>
461.28494860

> <PUBCHEM_MOLECULAR_FORMULA>
C20H39N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
461.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.28494860

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  6
19  1  6
20  10  5
26  11  6
31  12  5
14  2  6
24  2  6
15  4  5
21  5  6
22  6  5
16  8  5
17  9  5

$$$$