Mrv0541 02241221402D          

 18 16  0  0  0  0            999 V2000
    0.6915   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008897

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C=C.CCC(C)(NC(=O)C=C)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4S.C3H4O2/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5)

> <INCHI_KEY>
YVDXQYOOUXSXMU-UHFFFAOYSA-N

> <FORMULA>
C10H17NO6S

> <MOLECULAR_WEIGHT>
279.31

> <EXACT_MASS>
279.077657971

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.646255295310354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(prop-2-enamido)butane-2-sulfonic acid; prop-2-enoic acid

> <JCHEM_LOGP>
-1.7091240024216343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.590704067002928

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.293356870588175

> <JCHEM_PKA_STRONGEST_BASIC>
1.255968453520349

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
48.086600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(prop-2-enamido)butane-2-sulfonic acid; acrylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008897

> <GENERIC_NAME>
Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer

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