23663985
  -OEChem-04252408282D

 64 60  0     0  0  0  0  0  0999 V2000
   10.0021    4.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.1200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.4662    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    4.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    2.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8059    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4045   11.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4045   13.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4045   16.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8322    8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8322    6.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5082    7.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7352    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8882    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3691    8.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5222    9.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    8.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953    6.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1422    6.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    7.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    8.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9414   11.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   11.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9414   13.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   13.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9414   16.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676   16.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  7 31  2  0  0  0  0
  8 35  1  0  0  0  0
  9 35  2  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 14 23  1  0  0  0  0
 14 45  1  0  0  0  0
 15 31  1  0  0  0  0
 15 34  1  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  1  0  0  0  0
 30 51  1  0  0  0  0
 32 33  2  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 35  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23663985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQSAAADgzB2AQyz4LABAKIAiXSWHDCCBAkIgAIiJmObMgOJjqE9buGO6jk1hGY6ceYyACOAIAAAAACAAABAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[[[2-[[4-(2,2-dimethyl-1-oxopropoxy)phenyl]sulfonylamino]phenyl]-oxomethyl]amino]acetate;tetrahydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate

> <PUBCHEM_IUPAC_NAME>
sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]carbonylamino]ethanoate;tetrahydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-[[2-[(4-pivaloyloxyphenyl)sulfonylamino]benzoyl]amino]acetate;tetrahydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
PLHREJBSQUSUCW-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
528.13897520

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29N2NaO11S

> <PUBCHEM_MOLECULAR_WEIGHT>
528.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.13897520

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  24  8
21  25  8
22  26  8
22  27  8
23  28  8
23  29  8
24  26  8
25  27  8
28  30  8
29  32  8
30  33  8
32  33  8

$$$$