C11
  Mrv0541 02231216132D          

 19 18  0  0  0  0            999 V2000
    1.5099    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.1666    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2245   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  1  0  0  0
 12 19  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02457

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][P@@](=O)(CCCCCCCCCCC)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H33O2P/c1-3-5-7-8-9-10-11-12-13-15-18(16)17-14-6-4-2/h18H,3-15H2,1-2H3

> <INCHI_KEY>
QCBLJDSWVGAXQB-UHFFFAOYSA-N

> <FORMULA>
C15H33O2P

> <MOLECULAR_WEIGHT>
276.3951

> <EXACT_MASS>
276.221816812

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.015082619589194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl undecylphosphinate

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
4.7945

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.599993532420841

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
80.30669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02457

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Undecyl-Phosphinic Acid Butyl Ester

$$$$