3083346
  -OEChem-04182418262D

 48 49  0     1  0  0  0  0  0999 V2000
    7.7331    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  1  0  0  0
  2 38  1  0  0  0  0
 14  3  1  1  0  0  0
  3 41  1  0  0  0  0
 15  4  1  6  0  0  0
  4 42  1  0  0  0  0
 17  5  1  6  0  0  0
  5 23  1  0  0  0  0
 16  6  1  6  0  0  0
  6 43  1  0  0  0  0
 18  7  1  1  0  0  0
  7 44  1  0  0  0  0
  8 22  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  6  0  0  0
 11  9  1  1  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  1  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAAAAAAAAHgAQCAAADDzxgAcCCALABgCAAiBCAACAAAAgAAAACIAIAAgTFAIAgQAnUAAH0ACfEAPw4CwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3S,6R)-6-[[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy-2-methyl-3-oxanyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,3<I>S</I>,6<I>R</I>)-6-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <PUBCHEM_IUPAC_NAME>
(1R,2R,3S,6R)-6-[[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,3S,6R)-4-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]amino]cyclohex-4-ene-1,2,3-triol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7-,8-,9+,10-,11+,12-,13-,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFHKERRGDZTZQJ-HHHVGSORSA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
335.15801676

> <PUBCHEM_MOLECULAR_FORMULA>
C14H25NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
335.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC)O)O)NC2C=C(C(C(C2O)O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)O)N[C@@H]2C=C([C@@H]([C@H]([C@@H]2O)O)O)CO

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.15801676

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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  21  5
12  2  5
14  3  5
15  4  6
17  5  6
16  6  6
18  7  5
10  9  6
11  9  5

$$$$