Mrv1652306031608132D          

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M  END
> <DATABASE_ID>
CHEM044423

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(NC(=N1)N(CC)CC)=NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(NC(=N1)N(CC)CC)=NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N12O18S6/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-27(71(53,54)55)15-17-31(29)73(59,60)61)41-25-13-11-23(33(19-25)75(65,66)67)9-10-24-12-14-26(20-34(24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-28(72(56,57)58)16-18-32(30)74(62,63)64/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b10-9+

> <INCHI_KEY>
HVAQQSVRRRNRFN-MDZDMXLPSA-N

> <FORMULA>
C40H44N12O18S6

> <MOLECULAR_WEIGHT>
1173.22

> <EXACT_MASS>
1172.122079669

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
113.89072659072153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-(diethylamino)-4-({4-[(E)-2-(4-{[4-(diethylamino)-6-[(2,5-disulfophenyl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]-3-sulfophenyl}imino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}benzene-1,4-disulfonic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
3.2149655526666656

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-2.9910040259851156

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.400476495175961

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086495958980934

> <JCHEM_POLAR_SURFACE_AREA>
454.97999999999996

> <JCHEM_REFRACTIVITY>
281.06120000000027

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(diethylamino)-6-({4-[(E)-2-(4-{[4-(diethylamino)-6-[(2,5-disulfophenyl)imino]-1,5-dihydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]-3-sulfophenyl}imino)-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}benzene-1,4-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid)

$$$$