Mrv1652306031608412D          

 29 31  0  0  0  0            999 V2000
    2.8579   -2.4750    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
    2.8579   -1.6500    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
    3.5724    1.2375    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    2.0625    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    2.1434   -1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  2  0  0  0  0
 29 16  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044919

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1)\N=N\C1=CC=C(NC2=C(C=C(C=C2)S(O)(=O)=O)N(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O6S/c23-15-7-5-14(6-8-15)21-20-13-3-1-12(2-4-13)19-17-10-9-16(29(26,27)28)11-18(17)22(24)25/h1-11,19,23H,(H,26,27,28)/b21-20+

> <INCHI_KEY>
NJZJAPNMEQCNHY-QZQOTICOSA-N

> <FORMULA>
C18H14N4O6S

> <MOLECULAR_WEIGHT>
414.39

> <EXACT_MASS>
414.063405361

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
40.11995095642224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]phenyl}amino)-3-nitrobenzene-1-sulfonic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
4.093616023920392

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9104439177796575

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8239220863168466

> <JCHEM_PKA_STRONGEST_BASIC>
1.2012986856415353

> <JCHEM_POLAR_SURFACE_AREA>
157.17

> <JCHEM_REFRACTIVITY>
108.79129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]phenyl}amino)-3-nitrobenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[4-(4-hydroxyphenylazo)phenylamino]-3-nitrobenzenesulfonate

$$$$