443629
 OpenBabel05082101102D

 69 71  0  0  1  0  0  0  0  0999 V2000
    6.8671   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -4.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    4.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    5.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 22  1  0  0  0  0
  5 57  1  0  0  0  0
  6 60  1  0  0  0  0
  7 63  1  0  0  0  0
  8 64  1  0  0  0  0
  9 65  1  0  0  0  0
 10 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 33  1  0  0  0  0
 12 68  1  0  0  0  0
 13 34  1  0  0  0  0
 13 69  1  0  0  0  0
 14 42  1  0  0  0  0
 15 14  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  1  0  0  0
 17  1  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  6  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19  2  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  6  0  0  0
 20  3  1  0  0  0  0
 20 41  1  1  0  0  0
 21 14  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 43  1  6  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23  1  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  6  0  0  0
 24  6  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  6  0  0  0
 25  7  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  1  0  0  0
 26  8  1  0  0  0  0
 26 30  1  0  0  0  0
 26 49  1  1  0  0  0
 27  9  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  6  0  0  0
 28 32  2  0  0  0  0
 28 51  1  0  0  0  0
 29 10  1  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  1  0  0  0
 30 11  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  6  0  0  0
 31 33  1  0  0  0  0
 31 55  1  6  0  0  0
 32 34  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443629

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
697

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
12

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAAAAAAAAHgAQCAAADTzxgAcACALABgCAAiBCAACAAAAgAAAACIAIAAgTFAIAgQAmUAAH0ACfEAPw8D8OAAAAAAAAAABAgAKUABCgAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>S</I>,6<I>R</I>)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2R,3S,4S,6R)-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-2,3-bis(oxidanyl)cyclohexyl]oxy-oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-methylol-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-methylol-cyclohex-2-en-1-yl]amino]cyclohexoxy]-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JARYYMUOCXVXNK-CSLFJTBJSA-N

>  <PUBCHEM_XLOGP3_AA>
-6.3

>  <PUBCHEM_EXACT_MASS>
497.21084

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H35NO13

>  <PUBCHEM_MOLECULAR_WEIGHT>
497.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO

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

>  <PUBCHEM_CACTVS_TPSA>
253

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.21084

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <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>
17  1  5
23  1  5
29  10  6
30  11  5
15  14  5
21  14  5
16  22  6
19  2  5
20  3  6
31  33  5
24  6  5
25  7  6
26  8  6
27  9  5

$$$$
