Mrv1572004191601192D          

 60 61  0  0  0  0            999 V2000
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    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
   10.7171   -7.8375    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
   12.8605   -6.6000    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
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    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
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    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
   12.1460   -6.1875    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
   10.0026   -7.4250    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
   11.4315   -6.6000    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
   10.0026   -6.6000    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
   10.7171   -6.1875    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
   12.1460   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9874   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  2  0  0  0  0
 22 10  1  0  0  0  0
 22 14  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 11  2  0  0  0  0
 26 12  2  0  0  0  0
 27 17  1  0  0  0  0
 27 23  2  0  0  0  0
 28 18  1  0  0  0  0
 28 24  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 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  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 31  1  0  0  0  0
 40 32  1  0  0  0  0
 53 21  1  0  0  0  0
 53 41  1  0  0  0  0
 53 42  2  0  0  0  0
 53 43  2  0  0  0  0
 54 22  1  0  0  0  0
 54 44  1  0  0  0  0
 54 45  2  0  0  0  0
 54 46  2  0  0  0  0
 55 25  1  0  0  0  0
 55 47  1  0  0  0  0
 55 48  2  0  0  0  0
 55 49  2  0  0  0  0
 56 26  1  0  0  0  0
 56 50  1  0  0  0  0
 56 51  2  0  0  0  0
 56 52  2  0  0  0  0
M  CHG  8  39  -1  40  -1  41  -1  44  -1  57   1  58   1  59   1  60   1
M  END
> <DATABASE_ID>
CHEM004386

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[Na+].NC1=C2C([O-])=C(\N=N\C3=CC=C(C=C3)C3=CC=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/C32H24N6O14S4.4Na/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40;;;;/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b37-35+,38-36+;;;;

> <INCHI_KEY>
MPCYPRXRVWZKGF-OTGYWJPESA-J

> <FORMULA>
C32H20N6Na4O14S4

> <MOLECULAR_WEIGHT>
932.74

> <EXACT_MASS>
931.95111116

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
80.99533835676294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium 8-amino-2-[(E)-2-{4'-[(E)-2-(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.05248995266321286

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-3.6137136108792953

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.167582201123186

> <JCHEM_PKA_STRONGEST_BASIC>
2.348714731524754

> <JCHEM_POLAR_SURFACE_AREA>
370.74

> <JCHEM_REFRACTIVITY>
227.44240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium 8-amino-2-[(E)-2-{4'-[(E)-2-(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Direct Blue 6

> <CAS>
2602-46-2

> <SYNONYMS>
CI Direct Blue 6 (see Benzidine, dyes metabolized to); Tetrasodium;(3E)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate

$$$$