Mrv1572004251602362D          

 28 26  0  0  0  0            999 V2000
   -2.4032   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9114   -0.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.4524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
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 18 13  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 26 22  1  0  0  0  0
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 28 24  2  0  0  0  0
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 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021155

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CN1CCCC1=O.CCOS(=O)(=O)OCC.CN(C)CCOC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO2.C6H9NO.C4H10O4S/c1-7(2)8(10)11-6-5-9(3)4;1-2-7-5-3-4-6(7)8;1-3-7-9(5,6)8-4-2/h1,5-6H2,2-4H3;2H,1,3-5H2;3-4H2,1-2H3

> <INCHI_KEY>
XXJPSODUGQZOHA-UHFFFAOYSA-N

> <FORMULA>
C18H34N2O7S

> <MOLECULAR_WEIGHT>
422.54

> <EXACT_MASS>
422.208672617

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
17.94043229375316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethenylpyrrolidin-2-one; 2-(dimethylamino)ethyl 2-methylprop-2-enoate; diethyl sulfate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.3263696936666665

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.41755864515687

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
44.43670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethyl 2-methylprop-2-enoate; N-vinylpyrrolidone; diethyl sulfate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Polyquaternium-11

$$$$