70638210
  -OEChem-05072402552D

 56 54  0     0  0  0  0  0  0999 V2000
    5.3429    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1569    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5369    7.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    9.6569    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1488    5.0969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2089    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    9.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    9.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    9.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649   10.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529   10.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    9.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    8.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289    8.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6857    5.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    5.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4588    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
70638210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADSjBmAQyCIBAAACIAiDSCAACAAAkAAAIiIEACMgIJjKAFRCAMQAk0AEIiYeIyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium;isopropylammonium;4-isopropylbenzoate;benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
ammonium;propan-2-ylammonium;4-propan-2-ylbenzoate;benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
azanium;propan-2-ylazanium;4-propan-2-ylbenzoate;benzoate

> <PUBCHEM_IUPAC_NAME>
azanium;propan-2-ylazanium;4-propan-2-ylbenzoate;benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanium;propan-2-ylazanium;4-propan-2-ylbenzoate;benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium;isopropylammonium;4-isopropylbenzoate;benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2.C7H6O2.C3H9N.H3N/c1-7(2)8-3-5-9(6-4-8)10(11)12;8-7(9)6-4-2-1-3-5-6;1-3(2)4;/h3-7H,1-2H3,(H,11,12);1-5H,(H,8,9);3H,4H2,1-2H3;1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VERVKIPVZQUISK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
362.22055744

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C(=O)[O-].CC(C)[NH3+].C1=CC=C(C=C1)C(=O)[O-].[NH4+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C(=O)[O-].CC(C)[NH3+].C1=CC=C(C=C1)C(=O)[O-].[NH4+]

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.22055744

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  16  8
15  16  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
8  11  8
8  12  8

$$$$