Mrv1718006291811152D          

 58 63  0  0  0  0            999 V2000
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   -4.4334   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4605    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4780   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7627   -0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -0.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    0.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    2.0914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903    2.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    1.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    2.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161    1.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7060    0.1115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1117    0.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5380    0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2971   -0.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -2.0794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573   -2.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -2.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -1.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -1.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552   -0.0872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9501    0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29 49  1  0  0  0  0
  6  7  1  0  0  0  0
 31 30  2  0  0  0  0
 30 28  1  0  0  0  0
 14 15  2  0  0  0  0
 31 48  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 29 47  1  0  0  0  0
  8  9  1  0  0  0  0
 30 32  1  0  0  0  0
 18 19  2  0  0  0  0
 32 33  1  0  0  0  0
 19 14  1  0  0  0  0
 32 34  2  0  0  0  0
  4  6  2  0  0  0  0
 32 35  2  0  0  0  0
  9 10  2  0  0  0  0
  7 36  1  0  0  0  0
 20 21  2  0  0  0  0
  9 37  1  0  0  0  0
 10  5  1  0  0  0  0
 37 38  2  0  0  0  0
 21 22  1  0  0  0  0
 37 39  2  0  0  0  0
  1  2  1  0  0  0  0
 37 40  1  0  0  0  0
 22 23  2  0  0  0  0
  2 41  1  0  0  0  0
  4 11  1  0  0  0  0
 41 42  2  0  0  0  0
 23 24  1  0  0  0  0
 41 43  2  0  0  0  0
  5  1  2  0  0  0  0
 41 44  1  0  0  0  0
 24 25  2  0  0  0  0
 19 45  1  0  0  0  0
 25 20  1  0  0  0  0
 22 46  1  0  0  0  0
 17 20  1  0  0  0  0
 48 49  1  0  0  0  0
  3 12  1  0  0  0  0
 49 50  2  0  0  0  0
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 50 51  1  0  0  0  0
  5  6  1  0  0  0  0
 51 52  2  0  0  0  0
 26 27  2  0  0  0  0
 52 53  1  0  0  0  0
 53 48  2  0  0  0  0
 12 13  2  0  0  0  0
 50 54  1  0  0  0  0
 27 28  1  0  0  0  0
 52 55  1  0  0  0  0
  2  3  2  0  0  0  0
 55 56  1  0  0  0  0
 28 29  2  0  0  0  0
 55 57  2  0  0  0  0
 13 14  1  0  0  0  0
 55 58  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09158

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC=C1\N=N\C1=C(C=C2C=C(C=C(N)C2=C1O)S(O)(=O)=O)S(O)(=O)=O)C1=CC(C)=C(C=C1)\N=N\C1=C(O)C2=C(N)C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)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)/b39-37+,40-38+

> <INCHI_KEY>
ZBNARPCCDMHDDV-HVMBLDELSA-N

> <FORMULA>
C34H28N6O14S4

> <MOLECULAR_WEIGHT>
872.87

> <EXACT_MASS>
872.054634302

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
86.5310193461868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-3-[(E)-2-{4'-[(E)-2-(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
1.1347388432842611

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-3.5947814710209594

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.154585000385805

> <JCHEM_PKA_STRONGEST_BASIC>
2.3772814326334855

> <JCHEM_POLAR_SURFACE_AREA>
359.41999999999996

> <JCHEM_REFRACTIVITY>
218.6676000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-3-[(E)-2-{4'-[(E)-2-(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09158

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trypan blue free acid

> <PRODUCTS>
Membraneblue; Visionblue

> <SALTS>
Trypan blue

$$$$