Mrv1652306031609052D          

 25 27  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    5.7158    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    1.2375    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
    5.0013    2.0625    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
    0.7145    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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
    1.4289    2.4750    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
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 11  2  2  0  0  0  0
 11 10  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 25  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM045325

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(NNC2=CC=C3C(=O)C=CC=C3C2=O)C=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O6S/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20/h1-8,17-18,20H,(H,22,23,24)

> <INCHI_KEY>
BNBSEAFANQAPGO-UHFFFAOYSA-N

> <FORMULA>
C16H12N2O6S

> <MOLECULAR_WEIGHT>
360.34

> <EXACT_MASS>
360.041607288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.22018766885998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(1,5-dioxo-1,5-dihydronaphthalen-2-yl)hydrazin-1-yl]-4-hydroxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.33092963751798293

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.365203609256675

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.298796968525461

> <JCHEM_PKA_STRONGEST_BASIC>
6.279257954570096

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
105.77769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(1,5-dioxonaphthalen-2-yl)hydrazin-1-yl]-4-hydroxybenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-[(1,5-dihydroxy-2-naphthyl)azo]-4-hydroxybenzenesulfonic acid

> <CAS>
25747-07-3

$$$$