46936391
  -OEChem-10051719553D

 51 50  0     1  0  0  0  0  0999 V2000
    3.1829    0.8067   -0.7953 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.7808    0.5749   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.9066   -1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    0.2066    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.3257    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    0.7028    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    0.8350    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -0.4094   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.8964    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0947    0.0264    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    1.3943    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834   -1.1052   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5286   -0.6120   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -0.5660    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5162   -1.7236   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787   -0.8360   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192   -2.0660    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6581   -2.3573    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -0.6274    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.1771   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    1.6941    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    2.1695   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    1.0670    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    1.5488   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -0.0404    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    0.4982   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -0.7675   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -1.2607    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    2.2648    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    2.7520    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628    0.8473   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2922    0.4276    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    0.5821    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    2.2094    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8896   -1.5119   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9287   -1.9206    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -0.4952   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7320   -0.2250    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6820    0.2148   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.3728    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -1.4271   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3607   -2.1092   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4106   -2.5548    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5425   -1.3495   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638   -0.9669   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    0.0457    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999   -2.9393    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656   -1.9134    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113   -1.5150    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253   -3.2411    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -2.5487   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02457

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$