Mrv1572004221605252D          

 45 46  0  0  0  0            999 V2000
    7.8592    4.5375    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
    7.8592    3.7125    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0177   -3.6020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.6020    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
    5.1118    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.6052   -4.3164    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24  8  2  0  0  0  0
 25 15  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  2  0  0  0  0
 26 24  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 29 22  1  4  0  0  0
 29 28  2  0  0  0  0
 30 23  1  0  0  0  0
 40 17  1  0  0  0  0
 40 31  1  0  0  0  0
 40 32  2  0  0  0  0
 40 33  2  0  0  0  0
 41 18  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  2  0  0  0  0
 41 36  2  0  0  0  0
 42 24  1  0  0  0  0
 42 37  1  0  0  0  0
 42 38  2  0  0  0  0
 42 39  2  0  0  0  0
M  CHG  6  30  -1  31  -1  34  -1  43   1  44   1  45   1
M  END
> <DATABASE_ID>
CHEM019099

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].OS(=O)(=O)C1=CC=CC2=C(C=CC(NC3=CC=CC=C3)=C12)N=NC1=C2C([O-])=CC(=CC2=CC(=C1)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H19N3O10S3.3Na/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;;;/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3

> <INCHI_KEY>
ADGGJQPKBDIZMT-UHFFFAOYSA-K

> <FORMULA>
C26H16N3Na3O10S3

> <MOLECULAR_WEIGHT>
695.57

> <EXACT_MASS>
694.96909009

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
60.008097969990224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium 8-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}-3,6-disulfonatonaphthalen-1-olate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-0.6021161533834215

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.714262219971416

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2396072343280355

> <JCHEM_PKA_STRONGEST_BASIC>
0.27397064637026536

> <JCHEM_POLAR_SURFACE_AREA>
228.57999999999996

> <JCHEM_REFRACTIVITY>
163.91890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium 8-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}-3,6-disulfonatonaphthalen-1-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Anazolene sodium

> <CAS>
3861-73-2

$$$$