Mrv1572004191604212D          

 31 32  0  0  0  0            999 V2000
   -2.5432   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -3.3565    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
    0.7145   -0.4125    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
    3.5724   -1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -2.6420    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7537   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    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
   -0.9252   -0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.4750    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  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 28 10  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  CHG  4  22  -1  25  -1  30   1  31   1
M  END
> <DATABASE_ID>
CHEM015149

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[O-]S(=O)(=O)C1=CC(=C2N=C(C=CC2=C1)C1C(=O)C2=CC=CC=C2C1=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2

> <INCHI_KEY>
FZUOVNMHEAPVBW-UHFFFAOYSA-L

> <FORMULA>
C18H9NNa2O8S2

> <MOLECULAR_WEIGHT>
477.37

> <EXACT_MASS>
476.95649716

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
38.688367599671096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
-3.435501444687358

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-3.0512702424304825

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.051839119049387

> <JCHEM_PKA_STRONGEST_BASIC>
1.7937917498819773

> <JCHEM_POLAR_SURFACE_AREA>
161.42999999999998

> <JCHEM_REFRACTIVITY>
97.78439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-(1,3-dioxo-2H-inden-2-yl)quinoline-6,8-disulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Quinoline Yellow

> <CAS>
8004-92-0

> <SYNONYMS>
C.I. Acid Yellow 3 disodium salt; disodium 2-(1,3-dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6,8-disulfonate

$$$$