Mrv1572004191601252D          

 64 63  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -2.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -2.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -1.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6668   -1.2122    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4055   -2.2940    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    0.5358    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1066    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    0.6996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1259   -0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.0727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    0.1306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.5510    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.9223   -3.0652    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.4125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.6494    0.8485    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 13  1  1  0  0  0  0
 13  7  2  0  0  0  0
 14  2  1  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  5  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  2  0  0  0  0
 18  6  1  0  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  7  1  0  0  0  0
 23 21  2  0  0  0  0
 24  8  1  0  0  0  0
 24 22  2  0  0  0  0
 25  9  2  0  0  0  0
 26 10  2  0  0  0  0
 27 15  1  0  0  0  0
 27 19  2  0  0  0  0
 28 16  1  0  0  0  0
 28 20  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 31 29  2  0  0  0  0
 32 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 29  1  0  0  0  0
 37 35  2  0  0  0  0
 38 30  1  0  0  0  0
 38 36  2  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 55 17  1  0  0  0  0
 55 43  1  0  0  0  0
 55 44  2  0  0  0  0
 55 45  2  0  0  0  0
 56 18  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 48  2  0  0  0  0
 57 25  1  0  0  0  0
 57 49  1  0  0  0  0
 57 50  2  0  0  0  0
 57 51  2  0  0  0  0
 58 26  1  0  0  0  0
 58 52  1  0  0  0  0
 58 53  2  0  0  0  0
 58 54  2  0  0  0  0
M  CHG  8  39  -1  40  -1  41  -1  42  -1  43  -1  46  -1  49  -1  52  -1
M  CHG  6  59   2  60   2  61   1  62   1  63   1  64   1
M  END
> <DATABASE_ID>
CHEM004534

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Cu++].[Cu++].NC1=C2C([O-])=C(\N=N/C3=C([O-])C=C(C=C3)C3=CC([O-])=C(C=C3)\N=N/C3=C([O-])C4=C(N)C=C(C=C4C=C3S([O-])(=O)=O)S([O-])(=O)=O)C(=CC2=CC(=C1)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H24N6O16S4.2Cu.4Na/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42;;;;;;/h1-12,39-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;/q;2*+2;4*+1/p-8/b37-35-,38-36-;;;;;;

> <INCHI_KEY>
GWEZPAIPHHUMTI-QTSXORJLSA-F

> <FORMULA>
C32H16Cu2N6Na4O16S4

> <MOLECULAR_WEIGHT>
1087.8

> <EXACT_MASS>
1085.768836

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
73.82762336458907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicopper(2+) ion tetrasodium 4,4'-bis[(Z)-2-(8-amino-1-oxido-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-3,3'-bis(olate)

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.26272571

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
-2.700049020630556

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1695280369488357

> <JCHEM_PKA_STRONGEST_BASIC>
-6.608559117583149

> <JCHEM_POLAR_SURFACE_AREA>
422.5199999999999

> <JCHEM_REFRACTIVITY>
250.26140000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicopper(2+) ion tetrasodium 4,4'-bis[(Z)-2-(8-amino-1-oxido-3,6-disulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-3,3'-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Direct Blue 218

> <CAS>
28407-37-6

> <SYNONYMS>
Direct blue 218

$$$$