B29
  Mrv0541 02241213252D          

 30 33  0  0  0  0            999 V2000
    3.0459   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    3.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    4.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    4.6269    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    5.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    3.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    4.1171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    3.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    3.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    5.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  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  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  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
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07410

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CC1=CC(=CC=C1)C1=CC=CC2=C1OC1=C2C=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
BYVXAUZOTGITQZ-UHFFFAOYSA-N

> <FORMULA>
C20H18O8P2

> <MOLECULAR_WEIGHT>
448.2996

> <EXACT_MASS>
448.047690576

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.550810177356267

> <JCHEM_AVERAGE_POLARIZABILITY>
41.287657404712995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.4685832010000004

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4481985029670872

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6853434496988782

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978937806912403

> <JCHEM_POLAR_SURFACE_AREA>
148.43

> <JCHEM_REFRACTIVITY>
109.5866

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07410

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID

$$$$