DCX
  Mrv0541 02241213332D          

 14 13  0  0  0  0            999 V2000
    3.2786   -0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -0.0769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  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  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07641

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCP(C)(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3

> <INCHI_KEY>
GSVLCKASFMVUSW-UHFFFAOYSA-N

> <FORMULA>
C12H27OP

> <MOLECULAR_WEIGHT>
218.3159

> <EXACT_MASS>
218.179951998

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.552617649873014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(dimethylphosphoryl)decane

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
2.324305523666667

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4026445949741975

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.76559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07641

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decyl(dimethyl)phosphine oxide

$$$$