70634841
  -OEChem-05142407592D

 56 56  0     1  0  0  0  0  0999 V2000
    2.0005    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7331    9.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    9.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671   10.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010   10.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7331   10.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    6.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    5.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    6.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    7.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    7.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    8.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    9.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   10.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   10.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   10.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    8.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   11.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   11.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    8.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    8.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
 16  4  1  1  0  0  0
 22  4  1  6  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
 18  6  1  6  0  0  0
  6 48  1  0  0  0  0
 20  7  1  1  0  0  0
  7 49  1  0  0  0  0
 24  8  1  1  0  0  0
  8 52  1  0  0  0  0
 25  9  1  6  0  0  0
  9 53  1  0  0  0  0
 10 29  1  0  0  0  0
 10 56  1  0  0  0  0
 11 29  2  0  0  0  0
 17 12  1  6  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 19 13  1  6  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 23 14  1  6  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 27  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  1  0  0  0
 26 41  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70634841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvYAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAAAAAAAHwAQCAAACDzxgBcACABABgAIAACQCAAAAAAAAAAAAIAAAAATEAIAwAAjQAAHEAAHAAHwcA0AAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]tetrahydropyran-3,4-diol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-5-amino-2-(aminomethyl)-6-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>R</I>,6<I>S</I>)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-2,3-bis(oxidanyl)cyclohexyl]oxy-oxane-3,4-diol;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]tetrahydropyran-3,4-diol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H26N4O6.C2HF3O2/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;3-2(4,5)1(6)7/h3-12,17-20H,1-2,13-16H2;(H,6,7)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JIUVGSFKKQXVNB-SQAHNGQVSA-N

> <PUBCHEM_EXACT_MASS>
436.17809832

> <PUBCHEM_MOLECULAR_FORMULA>
C14H27F3N4O8

> <PUBCHEM_MOLECULAR_WEIGHT>
436.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N.C(=O)(C(F)(F)F)O

> <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)CN)O)O)N)O)O)N.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
241

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.17809832

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  12  6
19  13  6
23  14  6
26  27  5
16  4  5
22  4  6
18  6  6
20  7  5
24  8  5
25  9  6

$$$$