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One example compound is Irganox 1010 (DTXSID1027633), which in the OPERA logP model has a local AD index of only 0.11 and a confidence level of 0.2.
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For example, compounds are represented internally as CDK molecule objects, the CDK's I/O package is used to retrieve compound data, and its subgraph isomorphism algorithms are used for substructure validation.
Several of the analogs that we synthesized were unable to trigger death (four example compounds are shown in Figure 6B).
To help clarify this point we have re-written this section of the Results as follows: "Several of the analogs that we synthesized were unable to trigger death (four example compounds are shown in Figure 6B).
For each descriptor an example of inactive compound is given (if any).
False positive means, for example, that a compound is assumed to be a borderline chemical although, in reality, it is not.
It was found that the N-methyl amide analogue usually exhibits higher potency than the corresponding NH analogues; for example, compound 3 is almost twice as active as 5, while compound 15 is over 15 times more potent than 16.
One example of an organometallic compound is trimethylboron, B(CH3 3, which contains three B−C bonds.
An example of such a compound is the titanium (III) hydrated ion, Ti(H2O 63+, which absorbs at about 530 nanometres and appears purple to the eye.
One example of such a compound is MoS2Cl3.
An example of an organolithium compound is methyllithium ((CH3Li x), which exists in tetrameric (x = 4) and hexameric (x = 6) forms.
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