40138
  -OEChem-06181303562D

 52 50  0     1  0  0  0  0  0999 V2000
    6.3491    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   12.6613    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5991    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5632    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    3.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7331    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0263    3.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732    2.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    3.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002    5.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    5.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0263    4.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    3.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 47  1  0  0  0  0
 18  3  1  1  0  0  0
  3 48  1  0  0  0  0
 19  4  1  1  0  0  0
  4 49  1  0  0  0  0
 20  5  1  1  0  0  0
  5 50  1  0  0  0  0
 21  6  1  6  0  0  0
  6 51  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 52  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  2   1  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
40138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACBThgAYCAAPAAgAIAAEQEAIAAAAAAAAAAIFIAAADEBYAwAAEQAAHNgCRAAH6fAZAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexyl]amino]propyl]ammonium;chloride

> <PUBCHEM_IUPAC_NAME>
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]azanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoyl]amino]propyl]azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H/t9-,10-,11+,12-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
FVEWVVDBRQZLSJ-QTWKXRMISA-N

> <PUBCHEM_EXACT_MASS>
360.166329

> <PUBCHEM_MOLECULAR_FORMULA>
C13H29ClN2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
360.83156

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCO.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCO.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.166329

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  3  5
19  4  5
20  5  5
21  6  6

$$$$