Mrv1572004201615512D          

 64 65  0  0  0  0            999 V2000
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    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
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   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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    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
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    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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  3  2  0  0  0  0
  6  4  2  0  0  0  0
 15  3  1  0  0  0  0
 15  9  2  0  0  0  0
 16  4  1  0  0  0  0
 16 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17  7  2  0  0  0  0
 17 11  1  0  0  0  0
 18  8  2  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  2  0  0  0  0
 20  8  1  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25  9  1  0  0  0  0
 25 23  2  0  0  0  0
 26 10  1  0  0  0  0
 26 24  2  0  0  0  0
 27 11  2  0  0  0  0
 28 12  2  0  0  0  0
 29 17  1  0  0  0  0
 29 21  2  0  0  0  0
 30 18  1  0  0  0  0
 30 22  2  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 33 31  2  0  0  0  0
 34 30  1  0  0  0  0
 34 32  2  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 31  1  0  0  0  0
 39 37  2  0  0  0  0
 40 32  1  0  0  0  0
 40 38  2  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 55  1  1  0  0  0  0
 55 25  1  0  0  0  0
 56  2  1  0  0  0  0
 56 26  1  0  0  0  0
 57 19  1  0  0  0  0
 57 43  1  0  0  0  0
 57 44  2  0  0  0  0
 57 45  2  0  0  0  0
 58 20  1  0  0  0  0
 58 46  1  0  0  0  0
 58 47  2  0  0  0  0
 58 48  2  0  0  0  0
 59 27  1  0  0  0  0
 59 49  1  0  0  0  0
 59 50  2  0  0  0  0
 59 51  2  0  0  0  0
 60 28  1  0  0  0  0
 60 52  1  0  0  0  0
 60 53  2  0  0  0  0
 60 54  2  0  0  0  0
M  CHG  8  41  -1  42  -1  43  -1  46  -1  61   1  62   1  63   1  64   1
M  END
> <DATABASE_ID>
CHEM016105

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].[Na+].COC1=C(C=CC(=C1)C1=CC(OC)=C(C=C1)\N=N\C1=C([O-])C2=C(N)C=C(C=C2C=C1S(O)(=O)=O)S([O-])(=O)=O)\N=N\C1=C([O-])C2=C(N)C=C(C=C2C=C1S(O)(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N6O16S4.4Na/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;

> <INCHI_KEY>
OLSOUGWNONTDCK-GPTZEZBUSA-J

> <FORMULA>
C34H24N6Na4O16S4

> <MOLECULAR_WEIGHT>
992.79

> <EXACT_MASS>
991.97224053

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
86.62489039137428

> <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]-3,3'-dimethoxy-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-0.2741213479484192

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-3.6260261652689874

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.179601936191948

> <JCHEM_PKA_STRONGEST_BASIC>
2.3108001059304497

> <JCHEM_POLAR_SURFACE_AREA>
389.20000000000005

> <JCHEM_REFRACTIVITY>
240.36880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-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]-3,3'-dimethoxy-[1,1'-biphenyl]-4-yl}diazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-1-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CI Direct Blue 15

> <CAS>
2429-74-5

$$$$