Mrv1652306031607152D          

 18 19  0  0  0  0            999 V2000
   -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
   -0.0000    0.8250    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
    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
    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043770

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(=O)(=O)C1=C(C2=CC=CC=C2C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O6S2/c11-17(12,13)9-6-5-7-3-1-2-4-8(7)10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)

> <INCHI_KEY>
YZMHQCWXYHARLS-UHFFFAOYSA-N

> <FORMULA>
C10H8O6S2

> <MOLECULAR_WEIGHT>
288.29

> <EXACT_MASS>
287.976230326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.03300522229486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,2-disulfonic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
1.3245360059999995

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9499686730574686

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7482643810192053

> <JCHEM_POLAR_SURFACE_AREA>
108.73999999999998

> <JCHEM_REFRACTIVITY>
63.753200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalene-1,2-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Naphthalindisulfonsäure

> <CAS>
25167-78-6

$$$$