141671949
  -OEChem-12152013133D

 57 59  0     0  0  0  0  0  0999 V2000
   -1.2283   -2.5827    0.4522 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410    0.2109   -0.1647 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    2.6613   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    2.6195   -0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.3356   -1.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    0.3252    0.1585 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    1.4578    1.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -0.9318    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.2653   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.9329    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.2677    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -2.9826   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.5426    2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -3.9557    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    1.4648   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6074    0.8678   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8530    1.2503    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344   -1.5720    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    1.4658   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    1.4492    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.1207    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.2025   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    1.6726    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -0.0335   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.6114    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -0.8833   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    0.3908    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134   -1.0927   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -0.4580   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -1.8635    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -4.0188   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -2.8611   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -2.3380   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -2.2499    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.8423    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -3.5361    2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -4.0202   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -3.7906    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -4.9198    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6946    0.7860   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3312    1.9190   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1490    0.2932   -2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9424    1.1725    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397    0.9052    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    2.3038    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -1.6099   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271   -2.2058   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3391   -1.9837    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    2.4301   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.5571    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    3.3746   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0881   -1.7520   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909   -0.6250    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[Si](C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=C(C=CC=C2)C1=O)[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3Si2/c1-28(2,3)19-12-20(29(4,5)6)18(25)11-17(19)24-22(27)15-13-23-16-10-8-7-9-14(16)21(15)26/h7-13,25H,1-6H3,(H,23,26)(H,24,27)

> <INCHI_KEY>
TYQIFWXBQYAKCR-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O3Si2

> <MOLECULAR_WEIGHT>
424.647

> <EXACT_MASS>
424.16384584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014610758426854921

> <JCHEM_AVERAGE_POLARIZABILITY>
45.558057201973426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5-hydroxy-2,4-bis(trimethylsilyl)phenyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
6.1574

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.592531520821193

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.837045373614563

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9526843367421581

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
113.47839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$