Mrv0541 05061307062D          

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    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB011426

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=C(C=C2C=C(C(\N=N\C3=CC=C(\N=N\C4=CC=C(C=C4)S(O)(=O)=O)C4=C3C=C(C=C4)S(O)(=O)=O)=C(O)C2=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H19N5O13S4/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35/h1-12,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b29-28+,31-30+

> <INCHI_KEY>
DUUHLAZWLLCPSP-DUJDKOHPSA-N

> <FORMULA>
C26H19N5O13S4

> <MOLECULAR_WEIGHT>
737.715

> <EXACT_MASS>
736.986218479

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.79459765796423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-4-hydroxy-3-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.2004047311488772

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-4.088089868126771

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.754032435031472

> <JCHEM_PKA_STRONGEST_BASIC>
1.6589625647529322

> <JCHEM_POLAR_SURFACE_AREA>
313.16999999999996

> <JCHEM_REFRACTIVITY>
176.7677000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-4-hydroxy-3-[(E)-2-{7-sulfo-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl]naphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011426

> <GENERIC_NAME>
C.I. Food Black 2

$$$$