23664980
  -OEChem-11282401572D

 52 52  0     0  0  0  0  0  0999 V2000
    8.9282   -0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7583    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7583    2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    4.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4483    4.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2214    3.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2214    1.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0683    1.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953    2.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4581    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 10  1  0  0  0  0
  1 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  7 27  2  0  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 19  1  0  0  0  0
 10 41  1  0  0  0  0
 11 27  1  0  0  0  0
 11 30  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23664980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADgzB2AQyz4LABAKIAiXSWHDCCBAkIgAIiJmObMgOJjqE9buGO6jk1hGY6ceYyACOAIAAAAACAAABAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O7S.Na/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);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZAIFANJZUGNYCK-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
456.09671647

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N2NaO7S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.4

> <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-].[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-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.09671647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_NONSTANDARDBOND>
2  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  20  8
17  21  8
18  22  8
18  23  8
19  24  8
19  25  8
20  22  8
21  23  8
24  26  8
25  28  8
26  29  8
28  29  8

$$$$
