Mrv1572004221603452D          

 78 79  0  0  0  0            999 V2000
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    2.1434   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.1711    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0610   -7.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
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 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25  3  1  0  0  0  0
 26  2  1  0  0  0  0
 26  4  1  0  0  0  0
 27  7  2  0  0  0  0
 27  8  1  0  0  0  0
 28  9  2  0  0  0  0
 28 10  1  0  0  0  0
 29  5  1  0  0  0  0
 29 23  2  0  0  0  0
 30  6  1  0  0  0  0
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 31 11  2  0  0  0  0
 31 12  1  0  0  0  0
 32 13  2  0  0  0  0
 32 14  1  0  0  0  0
 33 23  1  0  0  0  0
 33 25  2  0  0  0  0
 34 24  1  0  0  0  0
 34 26  2  0  0  0  0
 41 27  1  0  0  0  0
 41 35  1  0  0  0  0
 42 28  1  0  0  0  0
 42 36  1  0  0  0  0
 43 29  1  4  0  0  0
 43 37  2  0  0  0  0
 44 30  1  4  0  0  0
 44 38  2  0  0  0  0
 45 35  2  0  0  0  0
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 48 36  1  0  0  0  0
 48 40  2  0  0  0  0
 49 37  1  0  0  0  0
 49 39  1  0  0  0  0
 50 38  1  0  0  0  0
 50 40  1  0  0  0  0
 51 15  1  0  0  0  0
 51 16  1  0  0  0  0
 51 39  1  0  0  0  0
 52 17  1  0  0  0  0
 52 18  1  0  0  0  0
 52 40  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 69 31  1  0  0  0  0
 69 57  1  0  0  0  0
 69 58  2  0  0  0  0
 69 59  2  0  0  0  0
 70 32  1  0  0  0  0
 70 60  1  0  0  0  0
 70 61  2  0  0  0  0
 70 62  2  0  0  0  0
 71 33  1  0  0  0  0
 71 63  1  0  0  0  0
 71 64  2  0  0  0  0
 71 65  2  0  0  0  0
 72 34  1  0  0  0  0
 72 66  1  0  0  0  0
 72 67  2  0  0  0  0
 72 68  2  0  0  0  0
 77  1  1  0  0  0  0
 78  2  1  0  0  0  0
M  CHG  8  57  -1  60  -1  63  -1  66  -1  73   1  74   1  75   1  76   1
M  END
> <DATABASE_ID>
CHEM010512

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S([O-])(=O)=O)=N1)N(CCO)CCO)S([O-])(=O)=O)C1=C(C=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/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)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);;;;/q;4*+1/p-4/b2-1+;;;;

> <INCHI_KEY>
CPZFDTYTCMAAQX-MBCFVHIPSA-J

> <FORMULA>
C40H40N12Na4O16S4

> <MOLECULAR_WEIGHT>
1165.03

> <EXACT_MASS>
1164.11588507

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
106.6043438296505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
-2.667882705778816

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.98918296237351

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.601455824902966

> <JCHEM_PKA_STRONGEST_BASIC>
2.862488366304455

> <JCHEM_POLAR_SURFACE_AREA>
438.4799999999999

> <JCHEM_REFRACTIVITY>
261.03740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt

> <CAS>
16470-24-9

> <SYNONYMS>
C.I. Fluorescent Brightener 220; tetrasodium 5-({4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-[(E)-2-[4-({4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]ethenyl]benzene-1-sulfonate

$$$$