Mrv1718006291811182D          

 62 63  0  0  0  0            999 V2000
   -5.0668   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4679   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461   -0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6878   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -0.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -0.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.8609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    2.5722    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7380    1.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    2.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5135   -0.1190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9191    0.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3456   -0.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046   -0.8364    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8399   -2.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -3.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -3.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -1.9086    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -0.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6575   -1.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1488   -0.3178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555   -1.0362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1437    0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316    0.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781   -2.2249    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.9399    4.0814    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8674   -4.0814    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -8.7316   -1.1345    0.0000 Na  0  3  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
 23 26  1  0  0  0  0
 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  CHG  8  33  -1  40  -1  44  -1  56  -1  59   1  60   1  61   1  62   1
M  END
> <DATABASE_ID>
DBSALT002750

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Na+].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/C34H28N6O14S4.4Na/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);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;

> <INCHI_KEY>
GLNADSQYFUSGOU-GPTZEZBUSA-J

> <FORMULA>
C34H24N6Na4O14S4

> <MOLECULAR_WEIGHT>
960.79

> <EXACT_MASS>
959.98241129

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
85.10898301784819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium 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-disulfonate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
1.1347388432842611

> <ALOGPS_LOGS>
-5.20

> <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>
370.73999999999995

> <JCHEM_REFRACTIVITY>
214.1808000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium 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-disulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002750

> <NAME>
Trypan blue

> <DRUG_DRUGBANK_ID>
DB09158

> <DRUG_NAME>
Trypan blue

> <CAS_NUMBER>
72-57-1

> <UNII>
I2ZWO3LS3M

$$$$