3492020
  -OEChem-10051721063D

 41 40  0     0  0  0  0  0  0999 V2000
    5.0839   -0.1661   -0.0568 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -0.9248   -1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.6597   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907   -0.1451   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -0.1946   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    0.7377    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.5944   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -0.3217   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    0.4603    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -0.4028   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427    1.0643    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -1.1896    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6419    0.3623    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8602   -0.5340    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    1.1603    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    1.4496   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -0.9180    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -0.6684   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -1.0112    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -0.6604   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    1.2593    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    1.5051   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    1.3817   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    1.0892    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.1221    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -0.7993   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    1.2797   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    0.9216    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -0.8252   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770   -1.2500    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    1.7917   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    1.6045    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337    0.6022    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998   -1.6805    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -0.5983    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -1.9686    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6253    0.7691    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7231    1.2114   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9215   -0.9314   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229   -1.3773    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7757    0.0316    0.2326 H   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
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GSVLCKASFMVUSW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$