Mrv1652306031609182D          

 30 32  0  0  0  0            999 V2000
    4.2868    4.9500    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
    2.1434   -0.4125    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    1.2375    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
    3.5724    3.7125    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    4.2868    0.0000    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    3.3000    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
    2.1434    3.7125    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  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
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  1  0  0  0  0
 16  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29 12  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  2  0  0  0  0
 30 17  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045460

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=C(C)C=C1N\N=C1\C(=O)C=CC2=CC(=CC=C12)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-18+

> <INCHI_KEY>
SNPXTALWZJMVRO-CZIZESTLSA-N

> <FORMULA>
C18H16N2O8S2

> <MOLECULAR_WEIGHT>
452.45

> <EXACT_MASS>
452.034807831

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.92256507488859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-5-[2-(2-methoxy-5-methyl-4-sulfophenyl)hydrazin-1-ylidene]-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.3692916374271502

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.2363433846281735

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9185763024622355

> <JCHEM_PKA_STRONGEST_BASIC>
1.4072817886755886

> <JCHEM_POLAR_SURFACE_AREA>
159.42999999999998

> <JCHEM_REFRACTIVITY>
110.65209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-5-[2-(2-methoxy-5-methyl-4-sulfophenyl)hydrazin-1-ylidene]-6-oxonaphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-hydroxy-5-[(2-methoxy-4-sulfo-m-tolyl)azo]naphthalene-2-sulfonic acid

$$$$