Mrv1572004221603302D          

 50 53  0  0  0  0            999 V2000
    7.8592    7.0125    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
   12.8605    8.2500    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
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    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
   12.1460    7.0125    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
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    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
   10.0026    8.2500    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
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    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
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    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
   10.0026    7.4250    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
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    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
   10.7171    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    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
   11.5421    9.4875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8921    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671    9.4875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19 15  2  0  0  0  0
 20  2  1  0  0  0  0
 20 16  2  0  0  0  0
 21 11  2  0  0  0  0
 21 15  1  0  0  0  0
 22 12  2  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  2  0  0  0  0
 24  8  2  0  0  0  0
 25  9  2  0  0  0  0
 25 23  1  0  0  0  0
 26 10  2  0  0  0  0
 26 24  1  0  0  0  0
 27 13  2  0  0  0  0
 27 19  1  0  0  0  0
 28 14  2  0  0  0  0
 28 20  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 17  2  0  0  0  0
 31 23  1  0  0  0  0
 32 18  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 29  2  0  0  0  0
 34 26  1  0  0  0  0
 34 30  2  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 29  1  0  0  0  0
 39 37  2  0  0  0  0
 40 30  1  0  0  0  0
 40 38  2  0  0  0  0
 47 31  1  0  0  0  0
 47 41  1  0  0  0  0
 47 42  2  0  0  0  0
 47 43  2  0  0  0  0
 48 32  1  0  0  0  0
 48 44  1  0  0  0  0
 48 45  2  0  0  0  0
 48 46  2  0  0  0  0
M  CHG  4  41  -1  44  -1  49   1  50   1
M  END
> <DATABASE_ID>
CHEM017071

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].CC1=CC(=CC=C1\N=N\C1=C(N)C2=CC=CC=C2C(=C1)S([O-])(=O)=O)C1=CC=C(\N=N\C2=C(N)C3=CC=CC=C3C(=C2)S([O-])(=O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N6O6S2.2Na/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36;;/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b39-37+,40-38+;;

> <INCHI_KEY>
SUXCALIDMIIJCK-DVDDBBOFSA-L

> <FORMULA>
C34H26N6Na2O6S2

> <MOLECULAR_WEIGHT>
724.72

> <EXACT_MASS>
724.11506349

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
72.55544772454817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 4-amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.6589329712313825

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.7260000518711083

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3122872572888395

> <JCHEM_PKA_STRONGEST_BASIC>
0.6056244703540433

> <JCHEM_POLAR_SURFACE_AREA>
215.88

> <JCHEM_REFRACTIVITY>
191.21740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 4-amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Direct Red 2

> <CAS>
992-59-6

$$$$