46937103
  -OEChem-10051721113D

 53 52  0     1  0  0  0  0  0999 V2000
    2.4705    2.2998   -0.3914 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    0.8667    1.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    2.1934   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    3.3659    0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.6295   -1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -2.8144   -0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0508   -2.7074    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -1.8303    0.3301 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2251   -2.3328    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -2.1435    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.5005   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -0.4720   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -0.2830    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519    1.0150   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -3.9521   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.7380    0.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1569   -2.9231   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684    2.2662    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302    2.1019    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    3.4827   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -3.0978    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -3.6705    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -1.9844    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.7899    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.4064   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -3.1163   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.3748    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -3.0711    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510   -1.6593   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -1.2708   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.5009   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.3171   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -0.4975    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -0.1182    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    1.2131   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    0.8495   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -4.1581   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -4.8764   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -3.7026   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.6436    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -2.9360   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -2.7599   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -3.9115   -0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    2.4506    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    1.8317    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    1.3283    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    3.0335    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    3.3574   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    3.6387   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    4.3919    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.9627    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    4.3166    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    2.9310   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 51  1  0  0  0  0
  3 53  1  0  0  0  0
  4 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  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 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  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 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07895

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)C[C@@]([H])(O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1

> <INCHI_KEY>
IJNCEETVCWDDQB-KFWWJZLASA-N

> <FORMULA>
C15H33O4P

> <MOLECULAR_WEIGHT>
308.3939

> <EXACT_MASS>
308.211646056

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2156641856956798

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60830230840381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.800071267

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.861748621157592

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3001168043990683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.919541137639279

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
83.11049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$