70677978
  -OEChem-04252404212D

 50 51  0     1  0  0  0  0  0999 V2000
    3.4325    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    7.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9610    6.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    8.3418    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6718    7.3912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671    6.8076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0623    7.3912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6503    7.1850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3671    8.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    9.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    7.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    8.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    4.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    3.8076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    4.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    5.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    5.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    6.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    6.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    6.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    6.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    8.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    8.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    9.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    9.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7007    7.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8651    8.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213    8.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0280    9.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    7.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    6.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    6.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    6.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
 12  2  1  6  0  0  0
 19  2  1  6  0  0  0
 13  3  1  6  0  0  0
  3 42  1  0  0  0  0
 14  4  1  1  0  0  0
  4 43  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
 20  6  1  6  0  0  0
  6 46  1  0  0  0  0
 21  7  1  1  0  0  0
  7 47  1  0  0  0  0
 22  8  1  6  0  0  0
  8 48  1  0  0  0  0
  9 24  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  1  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  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
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  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 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  1  0  0  0
 23 41  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70677978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAAEAAAAAAAAAAAAAAAAAWAAAAAsSAAAAAAAAFgAAAAAHgAACAAACDzxgAcACAMABgAAAAAAAAAAAAAAAAAAAAAIAAATEAIAgAAnQAAHAACXAAHw8K4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,2R,8R,8aR)-2,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,2R,8R,8aR)-2,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(1<I>S</I>,2<I>R</I>,8<I>R</I>,8<I>a</I><I>R</I>)-2,8-dihydroxy-1,2,3,5,6,7,8,8<I>a</I>-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,2R,8R,8aR)-2,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[[(1S,2R,8R,8aR)-2,8-bis(oxidanyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[(1S,2R,8R,8aR)-2,8-dihydroxyindolizidin-1-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H25NO8.ClH/c16-5-8-10(19)11(20)12(21)14(22-8)23-13-7(18)4-15-3-1-2-6(17)9(13)15;/h6-14,16-21H,1-5H2;1H/t6-,7-,8-,9-,10-,11+,12-,13-,14-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
PMKDDCXBPXFNKX-ONFXSTFNSA-N

> <PUBCHEM_EXACT_MASS>
371.1346945

> <PUBCHEM_MOLECULAR_FORMULA>
C14H26ClNO8

> <PUBCHEM_MOLECULAR_WEIGHT>
371.81

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C2C(C(CN2C1)O)OC3C(C(C(C(O3)CO)O)O)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.1346945

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  25  5
12  2  6
19  2  6
23  24  5
13  3  6
14  4  5
20  6  6
21  7  5
22  8  6

$$$$