Mrv1572004161621582D          

 33 33  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    1.4289   -1.6500    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
    2.8579    0.0000    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
    0.7145   -0.4125    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    2.8579   -1.6500    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
    0.7145   -3.7125    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.9980    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    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
    0.4125    0.7145    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
    0.0000    0.0000    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
   -0.7145   -2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.2836    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 13  4  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  2  0  0  0  0
 30 10  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  2  0  0  0  0
 31 14  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  CHG  4  21  -1  22  -1  32   1  33   1
M  END
> <DATABASE_ID>
CHEM001133

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].OS(=O)(=O)C1=CC=C2C(=C1)C=C(C(=O)\C2=N\NC1=CC=CC=C1[As]([O-])([O-])=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13AsN2O10S2.2Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;/h1-8,18H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b19-15+;;

> <INCHI_KEY>
ZQMPNLOZJUWHSA-WTBAQZMLSA-L

> <FORMULA>
C16H11AsN2Na2O10S2

> <MOLECULAR_WEIGHT>
576.29

> <EXACT_MASS>
575.886645

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10773414498611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2-{2-[(1E)-2-oxo-3,6-disulfo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}phenyl)arsonate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-2.313559795310534

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9722948332236943

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.94744319292358

> <JCHEM_PKA_STRONGEST_BASIC>
0.8982413250578779

> <JCHEM_POLAR_SURFACE_AREA>
213.39

> <JCHEM_REFRACTIVITY>
102.87919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-{2-[(1E)-2-oxo-3,6-disulfonaphthalen-1-ylidene]hydrazin-1-yl}phenylarsonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1313

> <NAME>
Thorin

> <CAS>
3688-92-4

> <SYNONYMS>
Apans; Thoron(ol)

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Ester; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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