11024
  -OEChem-05102422132D

 81 77  0     0  0  0  0  0  0999 V2000
   10.5390    7.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390   12.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8070    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9409    3.7320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.1350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6720    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9409   11.9409    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8070    7.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   12.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    8.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    6.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    7.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    5.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749   11.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   12.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409   11.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   11.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9409    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2055    8.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    8.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    7.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    7.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2055   12.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084   12.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    7.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    6.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779    8.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    8.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    7.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    5.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7509    5.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    6.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    7.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    8.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    7.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    5.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649   11.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   11.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   10.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779   13.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   13.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040   12.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   10.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7509   10.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779   11.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745    6.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    6.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    6.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745   11.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715   11.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    7.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759   12.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8629    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235    3.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333    3.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1309    0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 74  1  0  0  0  0
  2 27  1  0  0  0  0
  2 75  1  0  0  0  0
  3 28  1  0  0  0  0
  3 76  1  0  0  0  0
  4 29  1  0  0  0  0
  4 81  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  2  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 33  2  0  0  0  0
 10 34  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 27  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 28  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 34  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  CHG  6   5  -1   7  -1   8  -1  11   1  12   1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
11024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAADEThgAYCCAMAAgAIAACQCAIAAAAAAAAAAAFIAAADEBYAAAAAQAAFIAARAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyethyl(trimethyl)ammonium;citrate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyethyl(trimethyl)ammonium;2-hydroxypropane-1,2,3-tricarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxyethyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylate

> <PUBCHEM_IUPAC_NAME>
2-hydroxyethyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethyl(trimethyl)azanium;2-oxidanylpropane-1,2,3-tricarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxyethyl(trimethyl)ammonium;citrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O7.3C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3/q;3*+1/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
RPERJPYDELTDMR-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
501.32614470

> <PUBCHEM_MOLECULAR_FORMULA>
C21H47N3O10

> <PUBCHEM_MOLECULAR_WEIGHT>
501.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
201

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.32614470

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$