Mrv1652306031608492D          

 22 22  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  4  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045079

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC=CC(=C1)C(O)=NCCS(=O)(=O)CCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O7S2/c12-10-3-1-2-9(8-10)11(14)13-4-6-21(15,16)7-5-20-22(17,18)19/h1-3,8H,4-7,12H2,(H,13,14)(H,17,18,19)

> <INCHI_KEY>
VDSCZRDDLKLPIT-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O7S2

> <MOLECULAR_WEIGHT>
352.38

> <EXACT_MASS>
352.039893211

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.771840546320824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-{2-[2-(sulfooxy)ethanesulfonyl]ethyl}benzene-1-carboximidic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.7232055931021821

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.886520960362204

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3171964378669587

> <JCHEM_PKA_STRONGEST_BASIC>
3.9226307117388934

> <JCHEM_POLAR_SURFACE_AREA>
156.35

> <JCHEM_REFRACTIVITY>
79.11009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-N-{2-[2-(sulfooxy)ethanesulfonyl]ethyl}benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl hydrogen sulfate

> <CAS>
121315-20-6

$$$$