446980
  -OEChem-10311712553D

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    0.3082    2.4794   -0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -1.1005    0.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7490    0.1304   -0.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6834   -0.9100    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    1.6033    0.9735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9303    1.4182    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    0.3766    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.3775   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    2.8713    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -3.5989    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -2.2860   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5031   -1.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    0.4523   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.1114   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -0.1309    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195   -0.6639    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726   -0.6534    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3814   -0.8541    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -1.7403    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2349    1.4373    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    2.2921   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.2928    2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096    0.4950    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -2.5012   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    2.8215    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    3.0189    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    3.7530    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -3.6645    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -4.5143   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -3.6080    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608   -2.2373   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -3.1956   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.4587   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.4973   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    1.1538   -2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.1609    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    1.4618    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -1.1283   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    0.4981   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.2660   -3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4485   -0.7544    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -0.0529   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1871   -1.0397    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCP(O)(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1

> <INCHI_KEY>
WAVIZOVSJOXCKT-OWCLPIDISA-N

> <FORMULA>
C16H33O3P

> <MOLECULAR_WEIGHT>
304.4052

> <EXACT_MASS>
304.216731434

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30623657038227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.583997533999999

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9272195527797429

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
84.04369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl([(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$