Mrv1652306031609122D          

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M  END
> <DATABASE_ID>
CHEM045389

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC(N)=C(C=C1)\N=N\C1=CC=C(N\N=C2/C(=O)C3=C(N)C(\N=N\C4=CC=C(C=C4)\N=N\C4=C(N)C=C(N)C=C4)=C(C=C3C=C2S(O)(=O)=O)S(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H29N13O7S2/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38/h1-16,43H,35-39H2,(H,49,50,51)(H,52,53,54)/b44-40+,45-41+,46-42+,47-33-

> <INCHI_KEY>
CUIVCLNEMZHHLA-KEYXZFSLSA-N

> <FORMULA>
C34H29N13O7S2

> <MOLECULAR_WEIGHT>
795.81

> <EXACT_MASS>
795.175432674

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
82.43143345589618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-5-amino-6-[(E)-2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]-3-(2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)-4-oxo-3,4-dihydronaphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
4.491931142411791

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.441158023547822

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1910572293616637

> <JCHEM_PKA_STRONGEST_BASIC>
4.38352386871705

> <JCHEM_POLAR_SURFACE_AREA>
354.46000000000004

> <JCHEM_REFRACTIVITY>
225.59320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-4-amino-3-[(E)-2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}diazen-1-yl]-6-(2-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}hydrazin-1-ylidene)-5-oxonaphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-amino-3,6-bis[[4-[(2,4-diaminophenyl)azo]phenyl]azo]-5-hydroxynaphthalene-2,7-disulfonic acid

$$$$