Mrv1572004191603012D          

 60 59  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
    6.4302   -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
   -2.1434   -2.8875    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
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    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
   -1.4289   -1.6500    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
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    7.1447   -2.4750    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
    3.5724   -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   -1.6500    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
    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
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  5  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
    3.8743    0.7145    0.0000 O   0  5  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
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3033   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 S   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
   -5.7158   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    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
   -1.4289    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4618    1.4289    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  1  2  0  0  0  0
 16  2  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 22  2  0  0  0  0
 24 20  2  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  2  0  0  0  0
 31 25  1  0  0  0  0
 31 29  2  0  0  0  0
 32 26  1  0  0  0  0
 49  9  1  0  0  0  0
 50 10  1  0  0  0  0
 51 11  1  0  0  0  0
 51 18  1  0  0  0  0
 51 33  2  0  0  0  0
 51 34  2  0  0  0  0
 52 12  1  0  0  0  0
 52 19  1  0  0  0  0
 52 35  2  0  0  0  0
 52 36  2  0  0  0  0
 53 20  1  0  0  0  0
 53 37  1  0  0  0  0
 53 38  2  0  0  0  0
 53 39  2  0  0  0  0
 54 21  1  0  0  0  0
 54 40  1  0  0  0  0
 54 41  2  0  0  0  0
 54 42  2  0  0  0  0
 55 43  1  0  0  0  0
 55 44  2  0  0  0  0
 55 45  2  0  0  0  0
 55 49  1  0  0  0  0
 56 46  1  0  0  0  0
 56 47  2  0  0  0  0
 56 48  2  0  0  0  0
 56 50  1  0  0  0  0
M  CHG  8  32  -1  37  -1  40  -1  43  -1  57   1  58   1  59   1  60   1
M  END
> <DATABASE_ID>
CHEM010592

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;;

> <INCHI_KEY>
HFIYIRIMGZMCPC-YOLJWEMLSA-J

> <FORMULA>
C26H21N5Na4O19S6

> <MOLECULAR_WEIGHT>
991.79

> <EXACT_MASS>
990.87457764

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
82.71674389262502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium 8-amino-3,6-disulfonato-7-[(E)-2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl]-2-[(E)-2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]naphthalen-1-olate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
-6.995326483330258

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.952855081619613

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4267717512786344

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2408583202470855

> <JCHEM_POLAR_SURFACE_AREA>
411.23

> <JCHEM_REFRACTIVITY>
205.83990000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium 8-amino-3,6-disulfonato-7-[(E)-2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl]-2-[(E)-2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazen-1-yl]naphthalen-1-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt

> <CAS>
17095-24-8

> <SYNONYMS>
C.I. Reactive Black-5

$$$$