Mrv1572004191604132D          

 28 27  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.7770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    3.4914    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.4289    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
 27  1  1  0  0  0  0
 28  2  1  0  0  0  0
M  CHG  4  17  -1  20  -1  25   1  26   1
M  END
> <DATABASE_ID>
CHEM014850

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[H]\C(=C(\[H])C1=C(C=C(N)C=C1)S([O-])(=O)=O)C1=C(C=C(N)C=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O6S2.2Na/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22;;/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2/b2-1+;;

> <INCHI_KEY>
YAKFHPREDNNSFX-SEPHDYHBSA-L

> <FORMULA>
C14H12N2Na2O6S2

> <MOLECULAR_WEIGHT>
414.36

> <EXACT_MASS>
413.99321702

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54428402988843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium 5-amino-2-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.5732893404131245

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.9368065553860996

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7008362073700534

> <JCHEM_PKA_STRONGEST_BASIC>
3.534402493625366

> <JCHEM_POLAR_SURFACE_AREA>
166.43999999999997

> <JCHEM_REFRACTIVITY>
89.91519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 5-amino-2-[(E)-2-(4-amino-2-sulfonatophenyl)ethenyl]benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-amino-, sodium salt (1:2)

> <CAS>
7336-20-1

$$$$