B76
  Mrv0541 02241213252D          

 30 32  0  0  0  0            999 V2000
   -4.5800    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -3.1907    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -2.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -3.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -3.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -2.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -3.1907    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  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 23  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07426

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(COC1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
NWIARQRYIRVYCM-UHFFFAOYSA-N

> <FORMULA>
C20H20O8P2

> <MOLECULAR_WEIGHT>
450.3155

> <EXACT_MASS>
450.06334064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5749338848086865

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20551907588654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.4898897470000008

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4126635501855027

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6492808110083197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8664732128545465

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
111.0418

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07426

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

$$$$