Mrv1652306031608442D          

 21 20  0  0  0  0            999 V2000
   -5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  4  0  0  0
 12 10  2  0  0  0  0
 13  7  1  4  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20  8  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044996

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CS(=O)(=O)C=C)=NCCCN=C(O)CS(=O)(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O6S2/c1-3-20(16,17)8-10(14)12-6-5-7-13-11(15)9-21(18,19)4-2/h3-4H,1-2,5-9H2,(H,12,14)(H,13,15)

> <INCHI_KEY>
BQRSKHITKXPIQX-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O6S2

> <MOLECULAR_WEIGHT>
338.39

> <EXACT_MASS>
338.060628656

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.514515617131195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethenesulfonyl)-N-(3-{[2-(ethenesulfonyl)-1-hydroxyethylidene]amino}propyl)ethanimidic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-6.196887516840586

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-4.4628297265649115

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.183003378064876

> <JCHEM_PKA_STRONGEST_BASIC>
11.910995112907507

> <JCHEM_POLAR_SURFACE_AREA>
133.45999999999998

> <JCHEM_REFRACTIVITY>
77.18799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(ethenesulfonyl)-N-(3-{[2-(ethenesulfonyl)-1-hydroxyethylidene]amino}propyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-bis(vinylsulfonylacetamido)propane

> <CAS>
93629-90-4

$$$$