76262
  -OEChem-05091818363D

 50 49  0     0  0  0  0  0  0999 V2000
    2.2477    0.0017    0.0109 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.3591    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111    0.0009   -1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.3672    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -0.0043    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -0.0098   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    0.0040   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.0130    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    0.0259   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -0.0117    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0142   -0.0065   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -2.6496    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514   -0.0008   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    2.6586    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2322   -0.0102    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -3.6953    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.0012   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.7033    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    0.8737    0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.8846    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -0.8923   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    0.8735   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    0.8816   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -0.8677   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724   -0.9108    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.8536    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -0.8288   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    0.9348   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6933    0.8542    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -0.9099    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0505   -0.8848   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504    0.8801   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -2.7908   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -2.7786   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.8908   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -0.8933   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    2.7930   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    2.7942   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1503   -0.0074   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2431    0.8743    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2433   -0.9004    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -4.7040    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -3.5859    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -3.5771    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341   -0.0024   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    0.8789   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -0.8805   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    4.7124    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    3.5902    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    3.5875    2.2346 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  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  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  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  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 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11267

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCC[Si](OCC)(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H32O3Si/c1-5-9-10-11-12-13-14-18(15-6-2,16-7-3)17-8-4/h5-14H2,1-4H3

> <INCHI_KEY>
MSRJTTSHWYDFIU-UHFFFAOYSA-N

> <FORMULA>
C14H32O3Si

> <MOLECULAR_WEIGHT>
276.492

> <EXACT_MASS>
276.212071425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0148535886415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triethoxy(octyl)silane

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
4.4215

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7803873192234323

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
73.11319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
silane, triethoxyoctyl-

> <JCHEM_VEBER_RULE>
0

$$$$