Mrv1572004191603172D          

 54 57  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    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
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    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
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.2717    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.6842   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25  1  2  0  0  0  0
 25  2  1  0  0  0  0
 26  3  2  0  0  0  0
 26  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  2  0  0  0  0
 28  8  1  0  0  0  0
 29  9  2  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  2  0  0  0  0
 31 14  1  0  0  0  0
 32 15  2  0  0  0  0
 32 16  1  0  0  0  0
 33 17  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 34 20  1  0  0  0  0
 35 21  2  0  0  0  0
 35 22  1  0  0  0  0
 36 23  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 37 27  2  0  0  0  0
 38 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 29  1  0  0  0  0
 39 32  1  0  0  0  0
 40 30  2  0  0  0  0
 40 33  1  0  0  0  0
 50 34  1  0  0  0  0
 50 41  1  0  0  0  0
 50 42  2  0  0  0  0
 50 43  2  0  0  0  0
 51 35  1  0  0  0  0
 51 44  1  0  0  0  0
 51 45  2  0  0  0  0
 51 46  2  0  0  0  0
 52 36  1  0  0  0  0
 52 47  1  0  0  0  0
 52 48  2  0  0  0  0
 52 49  2  0  0  0  0
M  CHG  4  41  -1  44  -1  53   1  54   1
M  END
> <DATABASE_ID>
CHEM011571

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].OS(=O)(=O)C1=CC=C(C=C1)N=C1C=CC(C=C1)=C(C1=CC=C(NC2=CC=C(C=C2)S([O-])(=O)=O)C=C1)C1=CC=C(NC2=CC=C(C=C2)S([O-])(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2

> <INCHI_KEY>
MCPLVIGCWWTHFH-UHFFFAOYSA-L

> <FORMULA>
C37H27N3Na2O9S3

> <MOLECULAR_WEIGHT>
799.79

> <EXACT_MASS>
799.07048154

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
77.48514736604393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 4-{[4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene})methyl)phenyl]amino}benzene-1-sulfonate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.8929586936319023

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-3.0703894351253753

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.611181856923106

> <JCHEM_PKA_STRONGEST_BASIC>
7.977351167605905

> <JCHEM_POLAR_SURFACE_AREA>
205.18999999999997

> <JCHEM_REFRACTIVITY>
209.42340000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 4-{[4-({4-[(4-sulfonatophenyl)amino]phenyl}({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene})methyl)phenyl]amino}benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenesulfonic acid, [[4-[bis[4-[(sulfophenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]amino]-, sodium salt (1:2)

> <CAS>
28983-56-4

$$$$