Mrv1572004191603472D          

 32 32  0  0  0  0            999 V2000
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7289    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.7309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.7309    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2684    3.2704    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.4454    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 14  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  2  0  0  0  0
 29 26  2  0  0  0  0
M  CHG  6  17  -1  18  -1  21  -1  30   1  31   1  32   1
M  END
> <DATABASE_ID>
CHEM013238

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[Na+].OS(=O)(=O)C1=C2C=CC3=C(C=C([O-])C4=C3C2=C(C=C4)C(=C1)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3

> <INCHI_KEY>
KXXXUIKPSVVSAW-UHFFFAOYSA-K

> <FORMULA>
C16H7Na3O10S3

> <MOLECULAR_WEIGHT>
524.37

> <EXACT_MASS>
523.88944279

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
39.603721089121706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium 6-sulfo-3,8-disulfonatopyren-1-olate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
1.5230823089999999

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.253153821225628

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.832773051095942

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1612277642925735

> <JCHEM_POLAR_SURFACE_AREA>
191.82999999999996

> <JCHEM_REFRACTIVITY>
108.87789999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium 6-sulfo-3,8-disulfonatopyren-1-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt

> <CAS>
6358-69-6

$$$$