Mrv0541 01111305322D          

 29 32  0  0  0  0            999 V2000
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   -4.7216   -7.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -7.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -8.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -7.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016728

> <DATABASE_NAME>
foodb

> <SMILES>
OS(=O)(=O)C1=CC2=C(N=C(C=C2)C2C(=O)C3=CC=CC=C3C2=O)C(=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H11NO8S2/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)

> <INCHI_KEY>
OESPFRYVCUTRKF-UHFFFAOYSA-N

> <FORMULA>
C18H11NO8S2

> <MOLECULAR_WEIGHT>
433.412

> <EXACT_MASS>
432.992607713

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.327097323817966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.435501444687358

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-3.0512702424304825

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.051839119049387

> <JCHEM_PKA_STRONGEST_BASIC>
1.7937917498819773

> <JCHEM_POLAR_SURFACE_AREA>
155.76999999999998

> <JCHEM_REFRACTIVITY>
100.02779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016728

> <GENERIC_NAME>
Quinoline yellow

$$$$