B28
  Mrv0541 02241213252D          

 29 31  0  0  0  0            999 V2000
    5.6302   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.9066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -1.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -0.9066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -1.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -1.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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 29  1  0  0  0  0
 20 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07409

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CC1=CC=CC(=C1)C1=CC=C(C=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)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
MPBUFKZCEBTBSK-UHFFFAOYSA-N

> <FORMULA>
C20H20O7P2

> <MOLECULAR_WEIGHT>
434.3161

> <EXACT_MASS>
434.068426018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5508101563120915

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53388761194242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-2-{4'-phenyl-[1,1'-biphenyl]-3-yl}-1-phosphonoethyl)phosphonic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.754974133

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.448182256842637

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6852655875342688

> <JCHEM_PKA_STRONGEST_BASIC>
-5.202310598877843

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
109.554

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07409

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID

$$$$