Mrv1652306031609192D          

 66 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM045475

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(=O)(=O)C1=CC=CC2=CC(NNC3=CC(=O)C4=C\C(C=CC4=C3S(O)(=O)=O)=N\C(=O)NC3=CC=C4C(=C3)C=C(\C(=N/NC3=CC5=C(C=CC=C5S(O)(=O)=O)C=C3)C4=O)S(O)(=O)=O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C41H28N6O15S4/c48-34-20-33(46-44-26-11-12-28-22(15-26)4-2-5-35(28)63(51,52)53)40(66(60,61)62)30-14-10-25(18-32(30)34)43-41(50)42-24-9-13-29-23(16-24)17-37(65(57,58)59)38(39(29)49)47-45-27-8-7-21-3-1-6-36(31(21)19-27)64(54,55)56/h1-20,44-46H,(H,42,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b43-25+,47-38+

> <INCHI_KEY>
CCPZBCVTCPGIPB-VDZXFRESSA-N

> <FORMULA>
C41H28N6O15S4

> <MOLECULAR_WEIGHT>
972.94

> <EXACT_MASS>
972.049548922

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
95.4532875681335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{2-[(6E)-4-oxo-6-({[(6Z)-5-oxo-7-sulfo-6-[2-(8-sulfonaphthalen-2-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalen-2-yl]carbamoyl}imino)-1-sulfo-4,6-dihydronaphthalen-2-yl]hydrazin-1-yl}naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-1.6480433943398725

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.4963435344261926

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9924310686462112

> <JCHEM_PKA_STRONGEST_BASIC>
5.608683660875101

> <JCHEM_POLAR_SURFACE_AREA>
341.5299999999999

> <JCHEM_REFRACTIVITY>
256.71190000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{2-[(6E)-4-oxo-6-({[(6Z)-5-oxo-7-sulfo-6-[2-(8-sulfonaphthalen-2-yl)hydrazin-1-ylidene]naphthalen-2-yl]carbamoyl}imino)-1-sulfonaphthalen-2-yl]hydrazin-1-yl}naphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
7,7'-(carbonyldiimino)bis[4-hydroxy-3-[(6-sulfo-2-naphthyl)azo]naphthalene-2-sulfonic acid]

$$$$