Mrv0541 02231217422D          

 33 33  0  0  0  0            999 V2000
    0.6774    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    1.4551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    4.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873    3.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    3.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.0749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04466

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOP(=O)(OCC)C(=CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3

> <INCHI_KEY>
YQLJDECYQDRSBI-UHFFFAOYSA-N

> <FORMULA>
C24H42O7P2

> <MOLECULAR_WEIGHT>
504.5336

> <EXACT_MASS>
504.240576722

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00038130660745918385

> <JCHEM_AVERAGE_POLARIZABILITY>
53.616700705176164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenyl]phosphonate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
6.752431029666665

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.418560038067652

> <JCHEM_PKA_STRONGEST_BASIC>
-5.092380093358928

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
133.1981

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04466

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SR12813

$$$$