B08
  Mrv0541 02241213242D          

 29 31  0  0  0  0            999 V2000
    4.2064   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    0.2108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    1.6397    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    2.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.5128    0.0000 O   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  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07404

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CC1=CC=CC(=C1)C1=CC(=CC=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
InChIKey=YXQQNSYZOQHKHD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.39817565220835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
434.068426018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.754974133

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
434.3161

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4481822568426637

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.685265587534222

> <JCHEM_PKA_STRONGEST_BASIC>
-5.202324709925713

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
109.554

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID

$$$$