Mrv1572004201615492D          

 62 63  0  0  0  0            999 V2000
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.1447   -8.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.3197   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9697   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3974    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 15  1  1  0  0  0  0
 15 11  2  0  0  0  0
 16  2  1  0  0  0  0
 16 12  2  0  0  0  0
 17  3  2  0  0  0  0
 17 11  1  0  0  0  0
 18  4  2  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  2  0  0  0  0
 21 15  1  0  0  0  0
 22  8  2  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  2  0  0  0  0
 25 19  1  0  0  0  0
 26 14  2  0  0  0  0
 26 20  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  2  0  0  0  0
 31 27  2  0  0  0  0
 31 29  1  0  0  0  0
 32 28  2  0  0  0  0
 32 30  1  0  0  0  0
 33 23  2  0  0  0  0
 33 29  1  0  0  0  0
 34 24  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 39 37  2  0  0  0  0
 40 24  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 25  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 26  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 27  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 28  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  41  -1  42  -1  43  -1  46  -1  59   1  60   1  61   1  62   1
M  END
> <DATABASE_ID>
DB09361

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Na+].CC1=CC(=CC=C1\N=N\C1=C([O-])C2=C(C=C1)C(=CC(=C2N)S(O)(=O)=O)S([O-])(=O)=O)C1=CC=C(\N=N\C2=C([O-])C3=C(C=C2)C(=CC(=C3N)S(O)(=O)=O)S([O-])(=O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)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>
ATNOAWAQFYGAOY-GPTZEZBUSA-J

> <FORMULA>
C34H24N6Na4O14S4

> <MOLECULAR_WEIGHT>
960.79

> <EXACT_MASS>
959.98241129

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
85.13915344547448

> <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-7-sulfo-5-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-7-sulfo-5-sulfonatonaphthalen-1-olate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
-2.69417730191849

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.7754546889038627

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.241107746759167

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9195043544931139

> <JCHEM_POLAR_SURFACE_AREA>
370.74

> <JCHEM_REFRACTIVITY>
237.52480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium 8-amino-2-[(E)-2-{4'-[(E)-2-(8-amino-1-oxido-7-sulfo-5-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-7-sulfo-5-sulfonatonaphthalen-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09361

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Evans blue

> <SYNONYMS>
Azovan blue; Evan's blue

$$$$