Mrv1572004221604122D          

 46 48  0  0  0  0            999 V2000
   -2.8579    0.8250    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    1.2375    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    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
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    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
   -1.4289    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
    6.4302   -3.7125    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
    7.8592   -5.3625    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
    9.2881   -6.1875    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
    3.5724   -0.4125    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
    2.8579   -1.6500    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
    0.0000    0.0000    0.0000 N   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
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4151   -5.8855    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
   10.0026   -6.6000    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
    2.8579   -3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    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
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 18  4  2  0  0  0  0
 18  5  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20  6  2  0  0  0  0
 20  7  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  2  0  0  0  0
 23 16  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26 17  2  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  2  0  0  0  0
 29 18  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 32 22  1  4  0  0  0
 32 31  2  0  0  0  0
 33 21  1  0  0  0  0
 34 27  1  4  0  0  0
 34 33  2  0  0  0  0
 35 28  1  0  0  0  0
 36 29  2  0  0  0  0
 43 24  1  0  0  0  0
 43 37  2  0  0  0  0
 43 38  1  0  0  0  0
 43 39  2  0  0  0  0
 44 26  1  0  0  0  0
 44 40  1  0  0  0  0
 44 41  2  0  0  0  0
 44 42  2  0  0  0  0
M  CHG  4  35  -1  38  -1  45   1  46   1
M  END
> <DATABASE_ID>
CHEM017743

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].OS(=O)(=O)C1=CC2=CC(NC(=O)C3=CC=CC=C3)=CC=C2C([O-])=C1N=NC1=CC=C(C=C1)N=NC1=CC=C(C=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

> <INCHI_KEY>
UFUQRRYHIHJMPB-UHFFFAOYSA-L

> <FORMULA>
C29H19N5Na2O8S2

> <MOLECULAR_WEIGHT>
675.6

> <EXACT_MASS>
675.0470435

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
63.86683282381095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 6-benzamido-3-sulfo-2-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-1-olate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.8720007387790067

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.502636439716965

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.348795694732268

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10423978405563294

> <JCHEM_POLAR_SURFACE_AREA>
213.16999999999996

> <JCHEM_REFRACTIVITY>
179.33420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 6-benzamido-3-sulfo-2-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-1-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Direct Red 81 disodium salt

> <CAS>
2610-11-9

> <SYNONYMS>
disodium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate

$$$$