36294
  -OEChem-06302402102D

 69 71  0     1  0  0  0  0  0999 V2000
    6.8671   -2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    5.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -0.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6350    1.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6350    1.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    2.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.3195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6350    3.3195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287    1.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    2.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871    1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    3.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550    3.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100    3.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    4.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    5.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 21  1  1  6  0  0  0
 16  2  1  6  0  0  0
 22  2  1  6  0  0  0
 17  3  1  1  0  0  0
  3 55  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 30  1  0  0  0  0
 23  6  1  6  0  0  0
  6 64  1  0  0  0  0
 26  7  1  6  0  0  0
  7 65  1  0  0  0  0
 29  8  1  6  0  0  0
  8 66  1  0  0  0  0
  9 31  1  0  0  0  0
  9 69  1  0  0  0  0
 18 10  1  1  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 19 11  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 24 12  1  6  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 25 13  1  1  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 32  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  1  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  1  0  0  0
 30 54  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAHgAQCAAACDzxgAcACABABgAAAAAAAAAAAAAAAAAAAIAAAAATEAIAwAAjQAAHEAAHAAHwcA0AAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxy-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4-amino-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>R</I>,3<I>R</I>,5<I>S</I>,6<I>R</I>)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,5S,6R)-6-(aminomethyl)-3-azanyl-5-oxidanyl-oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-4-azanyl-6-(hydroxymethyl)oxane-3,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-6-methylol-tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

> <PUBCHEM_XLOGP3_AA>
-6.2

> <PUBCHEM_EXACT_MASS>
467.25912777

> <PUBCHEM_MOLECULAR_FORMULA>
C18H37N5O9

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N

> <PUBCHEM_CACTVS_TPSA>
268

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.25912777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <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>
15  1  6
21  1  6
18  10  5
19  11  5
24  12  6
25  13  5
16  2  6
22  2  6
27  31  5
17  3  5
30  32  5
23  6  6
26  7  6
29  8  6

$$$$
