Mrv1572004201615502D          

 38 38  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   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
    3.5724    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1118    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  2  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  4  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 17  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  2  0  0  0  0
 34 29  2  0  0  0  0
 35 18  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
M  CHG  7  23  -1  24  -1  27  -1  30  -1  36   1  37   1  38   1
M  END
> <DATABASE_ID>
CHEM005735

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[O-]C1=C(N=NC2=CC=C(C3=CC=CC=C23)S([O-])(=O)=O)C2=CC=C(C=C2C=C1S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-4

> <INCHI_KEY>
WLDHEUZGFKACJH-UHFFFAOYSA-J

> <FORMULA>
C20H10N2Na3O10S3

> <MOLECULAR_WEIGHT>
603.45

> <EXACT_MASS>
602.91961447

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
48.83370989251814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium 3,6-disulfonato-1-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalen-2-olate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
-1.9760086463481734

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.758381745878289

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3529682202098483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.138876220582738

> <JCHEM_POLAR_SURFACE_AREA>
219.37999999999997

> <JCHEM_REFRACTIVITY>
134.31099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium 3,6-disulfonato-1-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalen-2-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
FD&C RED NO. 2--PROHIBITED

> <CAS>
915-67-3

> <SYNONYMS>
Amaranth

$$$$