NTS
  Mrv0541 02231217392D          

 22 23  0  0  0  0            999 V2000
   -0.5657   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -2.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -1.6382    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    1.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.1223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0067    1.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    0.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    1.5513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.6382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.8368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    0.8368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 20  2  0  0  0  0
 12 20  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  3  13  -1  16  -1  19  -1
M  END
> <DATABASE_ID>
DB04409

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-]S(=O)(=O)C1=CC2=C(C=C1)C(=CC(=C2)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3

> <INCHI_KEY>
ZPBSAMLXSQCSOX-UHFFFAOYSA-K

> <FORMULA>
C10H5O9S3

> <MOLECULAR_WEIGHT>
365.336

> <EXACT_MASS>
364.909568828

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9999999992228332

> <JCHEM_AVERAGE_POLARIZABILITY>
30.294454509289096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,3,6-trisulfonate

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
0.5054427226666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.6604565664944655

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.27396953913759

> <JCHEM_POLAR_SURFACE_AREA>
171.6

> <JCHEM_REFRACTIVITY>
71.01060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04409

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02393

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naphthalene Trisulfonate

$$$$