Mrv1652306031608092D          

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M  END
> <DATABASE_ID>
CHEM044382

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C2C(=O)\C(=N/NC3=CC=C(C=C3)S(=O)(=O)CCOS(O)(=O)=O)C(=CC2=CC(=C1\N=N\C1=CC=C(C=C1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,29H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b30-28+,31-25-

> <INCHI_KEY>
XYBCAFJZVSKKOH-WOXNDJTMSA-N

> <FORMULA>
C26H25N5O19S6

> <MOLECULAR_WEIGHT>
903.86

> <EXACT_MASS>
902.946800649

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
83.4055138610598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-6.337602739763648

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.7912189444862756

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.694169016688984

> <JCHEM_PKA_STRONGEST_BASIC>
4.039224560741289

> <JCHEM_POLAR_SURFACE_AREA>
396.41999999999996

> <JCHEM_REFRACTIVITY>
197.73580000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]naphthalene-2,7-disulfonic acid

$$$$