B70
  Mrv0541 02241213252D          

 28 29  0  0  0  0            999 V2000
   -3.1697    2.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -2.0769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1044   -2.8871    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -3.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -3.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.5368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -0.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -2.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -3.9672    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -3.3548    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -1.2668    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  6  0  0  0
 16 25  1  6  0  0  0
 17 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07424

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC1=CC=C(C=C1)C1=CC=CC=C1)(P(=O)(O[K])O[K])S(=O)(=O)O[K]

> <INCHI_IDENTIFIER>
InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1

> <INCHI_KEY>
InChIKey=LBNUOQAEVSXSSE-UFRNLTNDSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17681308564603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
483.931641029

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16K3O6PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium (1R)-1-[bis(potassiooxy)phosphoryl]-4-(4-phenylphenyl)butane-1-sulfonate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
5.0685

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
484.628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.519266839304436

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
87.36349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-1-(dipotassiooxyphosphoryl)-4-(4-phenylphenyl)butane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate

$$$$