446977
  -OEChem-10051721163D

 43 42  0     1  0  0  0  0  0999 V2000
    5.3113    0.4312   -0.1532 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.4372   -1.0334   -0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315    0.4669    1.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    1.5678   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.1244    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.0205   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    0.1059   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    0.0061    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    0.1774    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766   -0.0736   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    0.2322   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -0.0133    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666    0.3801    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -0.1092   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8949   -0.0823    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -2.2009   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.0489    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.7112    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    0.9542   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -0.8081   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    0.8670   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -0.8941   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    0.9134    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090   -0.8449    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.0674    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -0.6913    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    0.7514   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493   -1.0038   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    1.0705   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -0.6754   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156    0.9233    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961   -0.8347    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029   -0.4393    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    1.3120    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5948    0.7233   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5549   -1.0364   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9443   -0.9229    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851    0.8467    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7540   -0.1507   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    0.2299    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865   -3.0418   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -2.4102    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2447   -2.0903    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08222

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H27O3P/c1-3-4-5-6-7-8-9-10-11-12-16(13,14)15-2/h3-12H2,1-2H3,(H,13,14)

> <INCHI_KEY>
JBVUSHKPEBKWQP-UHFFFAOYSA-N

> <FORMULA>
C12H27O3P

> <MOLECULAR_WEIGHT>
250.3147

> <EXACT_MASS>
250.169781242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999909560085182

> <JCHEM_AVERAGE_POLARIZABILITY>
29.39672796759953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methoxy(undecyl)phosphinic acid

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.5716906009999994

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9563640724003677

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.8647

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$