Mrv1572004251605342D          

 46 47  0  0  0  0            999 V2000
    3.5724   -2.8875    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
    2.8579   -7.4250    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
    2.8579   -6.6000    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
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -6.6000    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   -3.7125    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 17  5  1  0  0  0  0
 17 13  2  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21  7  2  0  0  0  0
 21 13  1  0  0  0  0
 22  8  2  0  0  0  0
 22 14  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  2  0  0  0  0
 26 16  1  0  0  0  0
 26 24  2  0  0  0  0
 28 23  1  4  0  0  0
 28 27  2  0  0  0  0
 29 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  4  0  0  0
 32 30  2  0  0  0  0
 33 20  1  4  0  0  0
 33 31  2  0  0  0  0
 34 27  1  0  0  0  0
 41  1  1  0  0  0  0
 41 25  1  0  0  0  0
 42  2  1  0  0  0  0
 42 26  1  0  0  0  0
 43 21  1  0  0  0  0
 43 35  1  0  0  0  0
 43 36  2  0  0  0  0
 43 37  2  0  0  0  0
 44 22  1  0  0  0  0
 44 38  1  0  0  0  0
 44 39  2  0  0  0  0
 44 40  2  0  0  0  0
M  CHG  4  34  -1  35  -1  45   1  46   1
M  END
> <DATABASE_ID>
CHEM009002

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].COC1=C(NC([O-])=NC2=C(OC)C=C(C=C2)N=NC2=CC(=CC=C2)S([O-])(=O)=O)C=CC(=C1)N=NC1=CC(=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N6O9S2.2Na/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40;;/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2

> <INCHI_KEY>
MFZGSFUTGDGCSC-UHFFFAOYSA-L

> <FORMULA>
C27H22N6Na2O9S2

> <MOLECULAR_WEIGHT>
684.61

> <EXACT_MASS>
684.06850722

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
63.200675427526996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium N-{2-methoxy-4-[2-(3-sulfonatophenyl)diazen-1-yl]phenyl}-1-({2-methoxy-4-[2-(3-sulfophenyl)diazen-1-yl]phenyl}amino)methanecarboximidate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
4.912826900917583

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.6259489987017703

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4001531095708915

> <JCHEM_PKA_STRONGEST_BASIC>
4.734470255526597

> <JCHEM_POLAR_SURFACE_AREA>
226.91999999999996

> <JCHEM_REFRACTIVITY>
179.04590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium N-{2-methoxy-4-[2-(3-sulfonatophenyl)diazen-1-yl]phenyl}-1-({2-methoxy-4-[2-(3-sulfophenyl)diazen-1-yl]phenyl}amino)methanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenesulfonic acid, 3,3'-[carbonylbis[imino(3-methoxy-4,1-phenylene)azo]]bis-, disodium salt

> <CAS>
10114-86-0

$$$$