Mrv0541 05041411112D          

 12 11  0  0  0  0            999 V2000
   -0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03452

> <DATABASE_NAME>
drugbank

> <SMILES>
C[Si](C)(C)C(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O4Si/c1-12(2,3)5(7(10)11)4-6(8)9/h5H,4H2,1-3H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
RTXZCZFAAYFFKF-UHFFFAOYSA-N

> <FORMULA>
C7H14O4Si

> <MOLECULAR_WEIGHT>
190.2692

> <EXACT_MASS>
190.066135469

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9640564793068416

> <JCHEM_AVERAGE_POLARIZABILITY>
18.039572583366965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylsilyl)butanedioic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.4093999999999998

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.577089301776631

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.085356540106653

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.9579

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03452

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02910

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Trimethylsilylsuccinic Acid

$$$$