10913
  -OEChem-03032017463D

 50 50  0     0  0  0  0  0  0999 V2000
    2.4260    1.3227    0.5331 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -1.6812   -0.3075 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    2.2623   -0.7496 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -2.2102   -0.1532 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    0.5280    0.5393 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -0.1585   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    2.2521   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -1.4773   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.4350    0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.9920   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    2.2272    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    1.0833    2.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.7116    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -2.5651   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    1.4935   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    4.0400   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -3.3699   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -3.2121    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    0.3583    2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989    1.3758   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    2.3975   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    3.1962    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.6390    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    0.5605    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.4953    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.0508    2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -3.7233    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -2.7871    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -2.2584    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -3.5623   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -2.0008   -2.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -2.6738   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229    0.4569   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    2.0515   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    1.5077   -2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    4.5986   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    4.5413    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    4.0657   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -4.1706   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -3.8255   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -2.8264   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -3.6306    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -4.0387    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -2.5843    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -0.2557    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.1127    2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    1.3409    2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    0.7940   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.3733    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    1.4793   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  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>
DB11244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3

> <INCHI_KEY>
XMSXQFUHVRWGNA-UHFFFAOYSA-N

> <FORMULA>
C10H30O5Si5

> <MOLECULAR_WEIGHT>
370.77

> <EXACT_MASS>
370.093956741

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.45238975936893e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.08552717376326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
0.9579999999999993

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.348965300621655

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
66.20800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methylindole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$