Mrv1652306031608092D          

 74 79  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM044381

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CCO)CCO)S(O)(=O)=O)C1=CC(=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CCO)CCO)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N12O16S4/c53-19-15-51(16-20-54)39-47-35(41-27-5-9-29(10-6-27)69(57,58)59)45-37(49-39)43-31-13-3-25(23-33(31)71(63,64)65)1-2-26-4-14-32(34(24-26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-7-11-30(12-8-28)70(60,61)62/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+

> <INCHI_KEY>
CDUWJLKKBDBWBC-OWOJBTEDSA-N

> <FORMULA>
C40H44N12O16S4

> <MOLECULAR_WEIGHT>
1077.1

> <EXACT_MASS>
1076.188108081

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
108.08820043910674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-5-[(E)-2-[4-({6-[bis(2-hydroxyethyl)amino]-4-[(4-sulfophenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-3-sulfophenyl]ethenyl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-3.0379256704854227

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.508566101338526

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.952664070416774

> <JCHEM_PKA_STRONGEST_BASIC>
0.9035546681019064

> <JCHEM_POLAR_SURFACE_AREA>
427.15999999999997

> <JCHEM_REFRACTIVITY>
265.52420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-5-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-3H-1,3,5-triazin-2-ylidene}amino)-3-sulfophenyl]ethenyl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid]

$$$$