Mrv1909 01022017062D          

 27 25  0  0  0  0            999 V2000
   -1.4590   -4.0640    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.4929   -4.5871    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3649   -2.1120    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9360   -2.1120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -3.3495    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -3.3495    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2214   -4.1745    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.6995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6035   -3.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4929   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    3.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    3.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  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 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  6   1   1   2   1   3   1   6  -1   7  -1   8  -1
M  END
> <DATABASE_ID>
DB07424

> <DATABASE_NAME>
drugbank

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

> <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>
LBNUOQAEVSXSSE-UFRNLTNDSA-K

> <FORMULA>
C16H16K3O6PS

> <MOLECULAR_WEIGHT>
484.628

> <EXACT_MASS>
483.931641029

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.1768130856367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-[bis(potassiooxy)phosphoryl]butane-1-sulfonate

> <JCHEM_LOGP>
5.0685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.519266839304437

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
87.36349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)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

$$$$