Patent Publication Number: US-2023138910-A1

Title: Pesticides and insect repellents

Description:
CROSS-REFERENCE TO RELATED APPLICATION 
     This application claims priority benefit of U.S. Provisional Patent Application No. 62/968,817, filed Jan. 31, 2020. The disclosure of this application is hereby incorporated herein by reference in its entity. 
    
    
     STATEMENT REGARDING FEDERALLY-SPONSORED RESEARCH 
     This invention was made with government support under 1R01DC014092-01A1 awarded by NIH. The government has certain rights in the invention. 
    
    
     TECHNICAL FIELD 
     The present disclosure relates generally to the field of pesticides and insect repellents, and more specifically to methods of identifying such pesticides and repellents and the compounds being identified. 
     BACKGROUND 
     Blood-feeding insects, such as mosquitoes, transmit deadly pathogens like malaria parasites, dengue viruses, and filarial worms to hundreds of millions of people every year. Insect repellents can be very effective in reducing vectorial capacity by blocking the contact between blood-seeking insects and humans; however, they are seldom used in disease-prone areas of Africa and Asia due to high costs and need for continuous application on skin. 
     N,N-Diethyl-m-toluamide (DEET) is an example of an insect repellent used in the developed world for more than sixty years. The use of DEET as an insect repellent, however, has several drawbacks. For example, DEET is a solvent capable of melting several forms of plastics, synthetic fabrics, painted and varnished surfaces (Krajick et al.,  Science,  313: 36, 2006). Additionally, DEET has been shown to inhibit mammalian cation channels and human acetylcholinesterase, which is also inhibited by carbamate insecticides commonly used in disease endemic areas (Corbel et al.,  BMC Biol,  7, 2009). These concerns are enhanced by the requirement of direct and continuous application of DEET to every part of exposed skin in concentrations that can be as high as 30-100%. Several instances of increased resistance to DEET have also been reported in flies,  Anopheles albimanus , and  Aedes aegypti  (Reeder et al.,  J Econ Entomol,  94: 1584, 2001; Klun et al.,  J Med Entomol,  41: 418, 2004; Stanczyk et al.,  Proc Natl Acad Sci  USA, 107: 8575, 2010). Thus, what is needed in the art are alternative compounds to DEET that can be used as insect repellents but are safe for human use, and methods of identifying such alternatives. 
     Moreover, mosquito strains with resistance to pyrethroid insecticides, the main line of defense against mosquitoes in developing countries, are spreading (Butler et al.,  Nature,  475: 19, 2011). Increased resistance to pyrethroid insecticides also necessitates discovery of new alternatives. 
     BRIEF SUMMARY 
     In one aspect, provided is a method for identifying a compound that is a pesticide and/or a repellent. In some embodiments, provided is a method for identifying a compound that is a repellent, for example, an insect repellent, such as an alternative to DEET. In some embodiments, provided is a method for identifying a compound that is a pesticide, for example, a pesticide similar to pyrethroid. 
     In another aspect, provided are compositions each comprising at least one compound identified according to any one of the methods described herein. The compound identified and compositions thereof may be suitable for use as repellents and/or pesticides. In some embodiments, compounds identified and compositions thereof may be useful in agricultural control. In some embodiments, compounds identified and compositions thereof may be useful in treating and/or controlling pest insects to plants, cereals, oilseeds, fruits and vegetables, and other corps. Compounds identified and compositions thereof can be used to treat and/or control pest insects, including but not being limited to, pests of field crops (such as aphids, armyworms, and blister beetles, and see more examples on https://entomology.ca.uky.edu/fieldcrop), fruits pests (such as fruit flies, codling moth, controlling apple pests, grape insects, green fruitworms, and leafhoppers, and see more examples on https://entomology.ca.uky.edu/fruit), vegetable pests (such as beet armyworms, cabbage insects, seedcorn maggots, and whiteflies, and see more examples on https://entomology.ca.uky.edu/vegetable), and liverstock pests (such as horn flies and cattle, and horse bots, and see more examples on https://entomology.ca.uky.edu/livestock). In some embodiments, compounds identified and compositions thereof may be useful in household pest control. Exemplary household pests include but are not limited to termites and cockroaches. 
    
    
     
       DESCRIPTION OF THE FIGURES 
       The present application can be best understood by references to the following description taken in conjunction with the accompanying figures. 
         FIGS.  1 A and  1 B  are representative images showing the mosquitoes landed on an attractive 37 C heat pad, by overlaying the photo frames taken over 5 minutes.  FIG.  1 A  is the positive control where a filter paper with solvent acetone (air dried) is placed on top of the 37 C heat pad placed in a cage of 20 female  Aedes aegypti  mosquitoes.  FIG.  1 B  is a filter paper with one of the identified repellents from Table A, dissolved at 3% concentration with acetone (air dried). 
         FIG.  2    shows percentage Mean repellency, compared to solvent control, of different test compounds at 3% (v/v or w/v in acetone) from Table A using the assay in  FIG.  1   . A horizontal line reflects 90% repellency. N=3 trials, ˜20 female  Aedes aegypti /trial. Several fall above the horizontal line which reflects 90% repellency. The repellency data is used to generate partially the training set for the Machine Learning. 
         FIG.  3    shows percentage repellency, compared to solvent control, of different test compounds at 3% (v/v or w/v in acetone) from Table A and B using the assay in  FIG.  1   . N=1 trial, with ˜20 female  Aedes aegypti . Several fall above the horizontal line which reflects 90% repellency. The compounds are randomly selected from repellent predictions in Table A and B performed by Machine Learning. 
         FIG.  4    illustrates mosquito behavioral assay glove setup. The assay glove is assembled in the following order: rubber glove with window cut into the hand, magnet glued around the cut window, control or test odor treatment mesh, three spacer magnets that prevent mosquitoes from biting through to the hand, untreated mesh to prevent mosquitoes from touching the treated mesh, and finally a top magnet. One metal clip is then used on each side of the stack to further reinforce the arrangement of magnets and mesh. 
         FIG.  5    shows a series of representative still photographs from specific time-points of video assaying landing of female  Aedes aegypti  on solvent treated and repellent treated netting in the hand-in-glove assay. 
     
    
    
     DETAILED DESCRIPTION 
     As used herein and in the appended claims, the singular forms “a,” “and,” and “the” include plural referents unless the context clearly dictates otherwise. Thus, for example, reference to “an insect” includes a plurality of such insects and reference to “the compound” includes reference to one or more compounds, and so forth. 
     Unless defined otherwise, all technical and scientific terms used herein have the same meaning as commonly understood to one of ordinary skill in the art to which this disclosure belongs. Although any methods and reagents similar or equivalent to those described herein can be used in the practice of the disclosed methods and compositions, the exemplary methods and materials are now described. 
     The following description is presented to enable a person of ordinary skill in the art to make and use the various embodiments. Descriptions of specific materials, techniques, and applications are provided only as examples. Various modifications to the examples described herein will be readily apparent to those of ordinary skill in the art, and the general principles defined herein may be applied to other examples and applications without departing from the spirit and scope of the various embodiments. Thus, the various embodiments are not intended to be limited to the examples described herein and shown, but are to be accorded the scope consistent with the claims. 
     Screening Methods 
     Provided herein are screening methods for identifying one or more compounds that are natural repellents, e.g., as alternatives to DEET. Provided herein are also screening methods for identifying one or more compounds that are natural insecticides, e.g., the ones that are structurally similar to pyrethroid insecticides. 
     In some embodiments, chemical features that are predictive of repellency are identified and used to predict new chemicals from natural sources. In some embodiments, models rank the chemicals allowing for the selection of a smaller set of candidates that are suitable for experimental validation. 
     In some embodiments, structural features of known pyrethroid insecticides are used to develop models that predict new naturally sourced chemicals with insecticidal activity and therefore identifies several new potential insecticides. 
     Candidate Compounds 
     The screening methods provided herein may be used to screen one candidate compound or a plurality of candidate compounds. The one or more candidate compounds may be natural or synthetic compounds. For example, the one or more candidate compounds may be from bacterial, fungal, plant and animal extracts that are commercially available or readily produced. The one or more candidate compounds can also be chemically-modified compounds, such as by acylation, alkylation, esterification, or acidification of natural compounds. The one or more candidates compounds screened in the methods described herein may be pre-selected based on one or more criteria. For example, a set of compounds with structural similarities to known insect repellents, like DEET, may be screened and selected for use in the methods described herein. A computation method may be used to select such candidate compounds. Other criteria used for selecting the one or more candidate compounds include the environmental impact of the compounds, regulatory approval of the compounds for human consumption (e.g., FDA-approval), and the smell of the compounds (e.g., natural fragrances, aromas, or odors). 
     Compounds Identified and Compositions Thereof 
     The following compounds have been identified using the methods and systems described herein. One or more of such identified compounds may be used in an insect repellent composition or a pesticide composition. 
     Insect Repellent Composition 
     In some embodiments, the compound identified as an insect repellent according to the methods and systems described herein are selected from Table A and Table B. In some aspects, provided are insect repellent compositions comprising one or more, two or more, or three or more compounds selected from Table A and Table B below. 
     In some embodiments, the compounds identified as an insect repellent according to the methods and systems described herein consist of core structures that are conserved in the structures of several compounds. 
     In some embodiments, the compounds identified have a core structure selected from the groups of Table A.1 or Table A.2 and are conserved in the structure of compounds selected from Table A. 
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compound is 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     (A6.3) from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     (A8.3). In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of s ci 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     (A10.3). In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table A.2. In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds identified have a core structure selected from the groups of Table B.1 or Table B.2 and conserved in the structure of compounds selected from Table B. 
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compounds have a core structure of 
     
       
         
         
             
             
         
       
     
     In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     In some embodiments, the compounds have a core structure selected from the group consisting of 
     
       
         
         
             
             
         
       
     
     from Table B.2. In some embodiments, the compound is selected from the group consisting of 
     
       
         
         
             
             
         
       
       
         
         
             
             
         
       
     
     
       
         
           
               
               
               
             
               
                 TABLE A 
               
               
                   
               
               
                 Compound ID 
                 Group 
                 SMILES 
               
               
                   
               
             
            
               
                 ZR1 
                 A1.1 
                 C═CCn1c(═O)cc(C)c2cccc(C)c21 
               
               
                 ZR18 
                 A1.1 
                 CCCC(═O)c1c(C)c2ccccc2n1C 
               
               
                 ZR20 
                 A1.1 
                 C═CCc1c(C)[nH]c2ccc(C)cc2c1═O 
               
               
                 ZR58 
                 A1.1 
                 C═CCc1c(C)[nH]c2c(C)cccc2c1═O 
               
               
                 ZR94 
                 A1.1 
                 Cc1c(C(═O)C(C)C)c2ccccc2n1C 
               
               
                 ZR134 
                 A1.1 
                 CCc1c(C)[nH]c2cc(C)ccc2c1═O 
               
               
                 ZR207 
                 A1.1 
                 CCc1[nH]c2cccc(C)c2c(═O)c1C 
               
               
                 ZR322 
                 A1.1 
                 CCCn1c(═O)cc(C)c2ccccc21 
               
               
                 ZR360 
                 A1.1 
                 CCc1c(C)[nH]c2ccc(C)cc2c1═O 
               
               
                 ZR385 
                 A1.1 
                 Cc1cc(═O)n(C(C)C)c2ccccc12 
               
               
                 ZR489 
                 A1.1 
                 Cc1ccc2c(c1)nc(C(C)C)c(═O)n2C 
               
               
                 ZR4 
                 A1.2 
                 CCOC(═O)c1c(C)[nH]c2ccc(C)cc12 
               
               
                 ZR23 
                 A1.2 
                 Cc1nc(C)n(C)c(═O)c1-c1ccccc1 
               
               
                 ZR28 
                 A1.2 
                 Cc1nc(C)c(-c2ccccc2)c(═O)[nH]1 
               
               
                 ZR91 
                 A1.2 
                 CC1═C(C(═O)c2ccoc2)C(C)(C)CC═C1 
               
               
                 ZR97 
                 A1.2 
                 CC(C)c1cnc(-c2ccccn2)[nH]c1═O 
               
               
                 ZR107 
                 A1.2 
                 Cc1nc(═O)c(-c2ccccc2)c(C)n1C 
               
               
                 ZR151 
                 A1.2 
                 CCOC(═O)c1c(C)n(C)c2ccccc12 
               
               
                 ZR197 
                 A1.2 
                 CC(═O)c1c(C)cc(C)c(-c2ncc[nH]2)c1C 
               
               
                 ZR219 
                 A1.2 
                 CCOC(═O)c1c(C)[nH]c2ccccc12 
               
               
                 ZR223 
                 A1.2 
                 CCOc1ccc2[nH]c(C)c(C(C)═O)c2c1 
               
               
                 ZR255 
                 A1.2 
                 C═C1C(═C(C)C)C(═O)N[C@H]1c1ccccc1 
               
               
                 ZR364 
                 A1.2 
                 C═C1C(═C(C)C)C(═O)N[C@@H]1c1ccccc1 
               
               
                 ZR378 
                 A1.2 
                 CCc1c(C)[nH]c2cc(OC)ccc2c1═O 
               
               
                 ZR432 
                 A1.2 
                 COc1ccc2[nH]cc(C(C)C)c(═O)c2c1 
               
               
                 ZR458 
                 A1.2 
                 C/C═C1/C(═C(C)C)C(═O)N[C@H]1c1ccccc1 
               
               
                 ZR9 
                 A1.3 
                 C═CCn1c(═O)c(CC)c(C)c2ccccc21 
               
               
                 ZR30 
                 A1.3 
                 CCOC(═O)c1c(C)n(C)c2ccc(C)cc12 
               
               
                 ZR236 
                 A1.3 
                 CCOc1ccc2c(c1)c(C(C)═O)c(C)n2C 
               
               
                 ZR307 
                 A1.3 
                 CCc1[nH]c(═O)cc2cc(OC)c(OC)cc12 
               
               
                 ZR466 
                 A1.3 
                 C/C1═C\C(═O)c2c(C)coc2C/C(C)═C/CC1 
               
               
                 ZR479 
                 A1.3 
                 C═CCc1c(C)[nH]c2c(OC)cccc2c1═O 
               
               
                 ZR486 
                 A1.3 
                 CCc1[nH]c2c(OC)cccc2c(═O)c1CC 
               
               
                 ZR494 
                 A1.3 
                 COc1cccc2[nH]c(C)c(C(C)C)c(═O)c12 
               
               
                 ZR2 
                 A2.1 
                 COC(═O)[C@@]1(N)CCc2ccccc21 
               
               
                 ZR8 
                 A2.1 
                 COC(═O)[C@]1(N)CCc2ccccc21 
               
               
                 ZR35 
                 A2.1 
                 CC(═O)N1c2ccccc2C(═O)C[C@@H]1C 
               
               
                 ZR79 
                 A2.1 
                 CC[C@@]1(C)C(═O)N(C)c2ccc(O)cc21 
               
               
                 ZR82 
                 A2.1 
                 CCn1c(═O)c(C)c(O)c2ccccc21 
               
               
                 ZR95 
                 A2.1 
                 CCc1c(O)c2ccccc2n(C)c1═O 
               
               
                 ZR120 
                 A2.1 
                 CC(C)N1C(═O)[C@H](N)c2ccccc21 
               
               
                 ZR130 
                 A2.1 
                 CC[C@]1(C)C(═O)N(C)c2ccc(O)cc21 
               
               
                 ZR136 
                 A2.1 
                 CC[C@@H]1C(═O)c2ccccc2N(C)C1═O 
               
               
                 ZR170 
                 A2.1 
                 COc1cc(OC)c2c(c1)[C@@H](C)CC2═O 
               
               
                 ZR172 
                 A2.1 
                 COc1cc(OC)c2c(c1)[C@H](C)CC2═O 
               
               
                 ZR176 
                 A2.1 
                 CC[C@H]1C(═O)c2ccccc2N(C)C1═O 
               
               
                 ZR213 
                 A2.1 
                 CC(C)N1C(═O)COc2ccccc21 
               
               
                 ZR230 
                 A2.1 
                 CC(C)N1C(═O)[C@@H](N)c2ccccc21 
               
               
                 ZR251 
                 A2.1 
                 NCCn1ncc2ccccc2c1═O 
               
               
                 ZR316 
                 A2.1 
                 CC1═NN(c2ccccc2)C(═O)[C@@H]1N 
               
               
                 ZR351 
                 A2.1 
                 CCn1ccc2ccc(OC)cc2c1═O 
               
               
                 ZR359 
                 A2.1 
                 CC1═NN(c2ccccc2)C(═O)[C@H]1N 
               
               
                 ZR382 
                 A2.1 
                 CC(═O)N1c2ccccc2C(═O)C[C@H]1C 
               
               
                 ZR406 
                 A2.1 
                 COc1ccc(OC)c2c1C(═O)C[C@H]2C 
               
               
                 ZR425 
                 A2.1 
                 COc1ccc(OC)c2c1C(═O)C[C@@H]2C 
               
               
                 ZR435 
                 A2.1 
                 CCn1c(C)nc2ccccc2c1═O 
               
               
                 ZR444 
                 A2.1 
                 CC1═[N+](C)c2ccccc2N(C)C(═O)C1 
               
               
                 ZR487 
                 A2.1 
                 CC1(C)C(═O)C═CO[C@@]1(C)c1ccccc1 
               
               
                 ZR3 
                 A2.2 
                 CC[C@]1(C)C(═O)c2ccccc2N(C)C1═O 
               
               
                 ZR5 
                 A2.2 
                 CC[C@@]1(C)C(═O)c2ccccc2N(C)C1═O 
               
               
                 ZR29 
                 A2.2 
                 CCOC(═O)[C@]1(C)C(C)═Nc2ccccc21 
               
               
                 ZR37 
                 A2.2 
                 COc1cc2c(cc1OC)CC(═O)NCC2 
               
               
                 ZR61 
                 A2.2 
                 CCOC(═O)[C@@]1(C)C(C)═Nc2ccccc21 
               
               
                 ZR68 
                 A2.2 
                 COC(═O)[C@@H]1CCC(═O)c2ccccc21 
               
               
                 ZR69 
                 A2.2 
                 COC(═O)[C@H]1CCC(═O)c2ccccc21 
               
               
                 ZR110 
                 A2.2 
                 CC(═O)N(C)c1ccc2c(c1)CCCCC2═O 
               
               
                 ZR117 
                 A2.2 
                 CCc1cc2cc(OC)ccc2[nH]c1═O 
               
               
                 ZR124 
                 A2.2 
                 COc1cccc2c1CCC[C@@]2(O)C(C)═O 
               
               
                 ZR128 
                 A2.2 
                 CN1CCC[C@H](C(═O)c2cccnc2)C1═O 
               
               
                 ZR142 
                 A2.2 
                 CC(═O)N1CC[C@H](C═O)c2ccccc21 
               
               
                 ZR148 
                 A2.2 
                 CC(═O)N1CC[C@@H](C═O)c2ccccc21 
               
               
                 ZR150 
                 A2.2 
                 CC(═O)c1ccc2c(c1)N(C(C)═O)CCO2 
               
               
                 ZR159 
                 A2.2 
                 CC(═O)c1ccc([C@H]2CNC(═O)C2)cc1C 
               
               
                 ZR163 
                 A2.2 
                 COc1cccc2c1CCC[C@]2(O)C(C)═O 
               
               
                 ZR173 
                 A2.2 
                 Cc1cc(N2CCCC2═O)Ccc1C#N 
               
               
                 ZR195 
                 A2.2 
                 C═CN1CC[C@H](C(═O)c2ccccc2)C1═O 
               
               
                 ZR209 
                 A2.2 
                 COC(═O)c1ccc2c(c1)CCCCC2═O 
               
               
                 ZR211 
                 A2.2 
                 C═CC[C@@H]1C(═O)CCc2ccc(OC)cc21 
               
               
                 ZR217 
                 A2.2 
                 C═CC(═O)N1CCOCc2ccccc21 
               
               
                 ZR234 
                 A2.2 
                 CC(═O)N1c2ccccc2[C@H](C═O)C[C@@H]1C 
               
               
                 ZR237 
                 A2.2 
                 CN1CCC[C@@H](C(═O)c2cccnc2)C1═O 
               
               
                 ZR246 
                 A2.2 
                 CC(═O)c1ccc([C@@H]2CNC(═O)C2)cc1C 
               
               
                 ZR292 
                 A2.2 
                 COc1cc(OC)c2c(c1)C(C)(C)CC2═O 
               
               
                 ZR313 
                 A2.2 
                 CC(═O)N1c2ccccc2[C@@H](C═O)C[C@@H]1C 
               
               
                 ZR318 
                 A2.2 
                 COc1cc2c(cc1OC)CC(═O)NC═C2 
               
               
                 ZR325 
                 A2.2 
                 O═C1CNC(═O)[C@@]12CCCc1ccccc12 
               
               
                 ZR330 
                 A2.2 
                 CNC(═O)c1cc2c(cc1C)OCCCO2 
               
               
                 ZR345 
                 A2.2 
                 COC(═O)C[C@H]1COc2cc(O)ccc21 
               
               
                 ZR402 
                 A2.2 
                 CC(═O)Nc1ccc2c(c1)CCN2C(C)═O 
               
               
                 ZR423 
                 A2.2 
                 CNC(═O)[C@H]1Cc2ccccc2N1C(C)═O 
               
               
                 ZR427 
                 A2.2 
                 COC(═O)C[C@H]1COc2cccc(OC)c21 
               
               
                 ZR451 
                 A2.2 
                 CN1CCC[C@H](C(═O)c2ccncc2)C1═O 
               
               
                 ZR463 
                 A2.2 
                 CC(═O)N1c2ccccc2NC(═S)C[C@H]1C 
               
               
                 ZR468 
                 A2.2 
                 CC(═O)N1c2ccccc2[C@H](C═O)C[C@H]1C 
               
               
                 ZR471 
                 A2.2 
                 CCOc1cc2c(cc1OC)[C@H](N)CC2═O 
               
               
                 ZR474 
                 A2.2 
                 CCOc1cc2c(cc1OC)[C@@H](N)CC2═O 
               
               
                 ZR337 
                 A2.3 
                 C═CC(═O)Nc1cccc2c1CCN2C(C)═O 
               
               
                 ZR346 
                 A2.3 
                 CC(═O)c1cc(N2CCOCC2═O)ccc1N 
               
               
                 ZR350 
                 A2.3 
                 COc1cc([C@@H]2CNC(═O)C2)ccc1C(C)═O 
               
               
                 ZR389 
                 A2.3 
                 COc1cc([C@H]2CNC(═O)C2)ccc1C(C)═O 
               
               
                 ZR492 
                 A2.3 
                 COc1cc([C@H]2CCNC(═O)C2)ccc1C(C)═O 
               
               
                 ZR6 
                 A3.1 
                 CC(═O)CCc1c(C)[nH]c2ccccc2c1═O 
               
               
                 ZR11 
                 A3.1 
                 CC(═O)CCc1c(C)[nH]c2ccc(C)cc2c1═O 
               
               
                 ZR104 
                 A3.1 
                 COc1ccc(C2═CC(═O)C[C@](C)(O)C2)cc1 
               
               
                 ZR122 
                 A3.1 
                 CC(═O)c1cc2c(cc1C)N(C(C)═O)C(C)(C)C═C2C 
               
               
                 ZR135 
                 A3.1 
                 COc1cccc2c(═O)c(CCC(C)═O)c(C)[nH]c12 
               
               
                 ZR184 
                 A3.1 
                 COc1ccc(C2═CC(═O)C[C@@](C)(O)C2)cc1 
               
               
                 ZR189 
                 A3.1 
                 CC(═O)CCc1c(C)c2cccc(C)c2[nH]c1═O 
               
               
                 ZR228 
                 A3.1 
                 CC(═O)Nc1ccc2c(c1)C(═O)CC(C)(C)O2 
               
               
                 ZR243 
                 A3.1 
                 CC(═O)CCc1c(C)c2ccccc2[nH]c1═O 
               
               
                 ZR352 
                 A3.1 
                 COc1ccc2[nH]c(C)c(CCC(C)═O)c(═O)c2c1 
               
               
                 ZR371 
                 A3.1 
                 CNC(═O)Cn1c(C)cc(═O)c2cccc(C)c21 
               
               
                 ZR424 
                 A3.1 
                 CCC(═O)Cc1ccc2[nH]c(C)cc(═O)c2c1 
               
               
                 ZR467 
                 A3.1 
                 C/C(Cl)═C/Cc1c(C)[nH]c2ccc(C)cc2c1═O 
               
               
                 ZR21 
                 A3.2 
                 CC1═CC(C)(C)N(C(C)C)c2cc(C)c(C#N)cc21 
               
               
                 ZR43 
                 A3.2 
                 CC(═O)N1c2ccccc2C(C)═CC1(C)C 
               
               
                 ZR133 
                 A3.2 
                 C═C(C)[C@H]1CC═C(C)C2═CC(═O)[C@H](C)C[C@@]21C#N 
               
               
                 ZR194 
                 A3.2 
                 C/C═C/C(═O)N1c2ccccc2C(C)═CC1(C)C 
               
               
                 ZR196 
                 A3.2 
                 CCC(═O)c1ccc2c(c1)C(C)(C)C(═O)N2 
               
               
                 ZR221 
                 A3.2 
                 COc1ccc2c(c1)C(C)═CC(C)(C)N2C(C)═O 
               
               
                 ZR254 
                 A3.2 
                 Cc1ccc(C(C)(C)C)c2oc(═O)cc(C)c12 
               
               
                 ZR258 
                 A3.2 
                 Cc1cc(C)c2c(C#N)cn(C(C)(C)C)c2n1 
               
               
                 ZR268 
                 A3.2 
                 CC(═O)Cc1cc2ccccc2c(═O)n1C 
               
               
                 ZR369 
                 A3.2 
                 C═C(C)[C@@H]1CC═C(C)C2═CC(═O)[C@H](C)C[C@@]21C#N 
               
               
                 ZR383 
                 A3.2 
                 CCCC(═O)c1ccc2c(c1)C(C)(C)C(═O)N2 
               
               
                 ZR404 
                 A3.2 
                 C/C═C/C(═O)N1c2ccc(C)cc2C(C)═CC1(C)C 
               
               
                 ZR454 
                 A3.2 
                 C═C(C)[C@H]1CC═C(C)C2═CC(═O)CC[C@@]21C#N 
               
               
                 ZR482 
                 A3.2 
                 CC(═O)c1ccc2c(c1)C(═O)CC(C)(C)O2 
               
               
                 ZR121 
                 A3.3 
                 COc1ccc2c(c1)CC[C@@]1(C)CC(═O)C═C21 
               
               
                 ZR123 
                 A3.3 
                 COc1ccc2c(c1)CC[C@]1(C)CC(═O)C═C21 
               
               
                 ZR164 
                 A3.3 
                 Cc1cc2oc(═O)c3c(c2cc1O)CCCC3 
               
               
                 ZR190 
                 A3.3 
                 Cc1cc(O)c2c3c(c(═O)oc2c1)CCCC3 
               
               
                 ZR212 
                 A3.3 
                 C[C@H]1CC(═O)c2c(-c3ccccc3)n[nH]c2C1 
               
               
                 ZR226 
                 A3.3 
                 CNc1c2c(nc3ccccc13)CC(C)(C)CC2═O 
               
               
                 ZR249 
                 A3.3 
                 CC(═O)C1═C(C)N[C@H](C)[C@H]2Oc3ccccc3[C@@H]12 
               
               
                 ZR282 
                 A3.3 
                 Cc1cc(O)c2c3c(c(═O)oc2c1)CC[C@H](C)C3 
               
               
                 ZR309 
                 A3.3 
                 Cc1cc(O)c2c3c(c(═O)oc2c1)CC[C@@H](C)C3 
               
               
                 ZR462 
                 A3.3 
                 CC[C@@]1(C)Cc2ccccc2-c2nc[nH]c(═O)c21 
               
               
                 ZR478 
                 A3.3 
                 C═CCNc1c2c(nc3ccccc13)CC(C)(C)CC2═O 
               
               
                 ZR7 
                 A4.1 
                 C#CCN(C)C(═O)c1cc(C)n(CC)c1C 
               
               
                 ZR31 
                 A4.1 
                 C#CCN(CC)C(═O)c1ncoc1C(C)C 
               
               
                 ZR51 
                 A4.1 
                 C#CCNC(═O)[C@H](C)c1c(C)nn(C)c1C 
               
               
                 ZR60 
                 A4.1 
                 C═CCN(C)C(═O)c1cnn(CC)c1C 
               
               
                 ZR62 
                 A4.1 
                 CCOC(═O)/C(═C\N(C)C)c1ccccn1 
               
               
                 ZR81 
                 A4.1 
                 COCCNC(═O)c1cnc(C)nc1C 
               
               
                 ZR87 
                 A4.1 
                 CCN(C(C)═O)c1cccc(C(C)═O)c1 
               
               
                 ZR89 
                 A4.1 
                 COC(═O)[C@H](C)n1c(C)cc(C═O)c1C 
               
               
                 ZR100 
                 A4.1 
                 C#CCN(C)C(═O)c1ccncc1CC 
               
               
                 ZR102 
                 A4.1 
                 COC(═O)[C@@H](C)n1c(C)cc(C═O)c1C 
               
               
                 ZR109 
                 A4.1 
                 COCCNC(═O)c1c(C)nn(C)c1C 
               
               
                 ZR119 
                 A4.1 
                 C═C[C@@H](CC)OC(═O)c1cnn(C)c1C 
               
               
                 ZR127 
                 A4.1 
                 C═C[C@H](CC)OC(═O)c1cnn(C)c1C 
               
               
                 ZR131 
                 A4.1 
                 C#CCNC(═O)[C@@H](C)c1c(C)nn(C)c1C 
               
               
                 ZR199 
                 A4.1 
                 CCOC(═O)[C@H](N)c1ccc(OC)cc1 
               
               
                 ZR202 
                 A4.1 
                 COC[C@@H](C)NC(═O)c1cnc(C)cn1 
               
               
                 ZR208 
                 A4.1 
                 COC[C@H](C)NC(═O)c1cnc(C)cn1 
               
               
                 ZR214 
                 A4.1 
                 C═C[C@H](C)OC(═O)c1cn(C)nc1CC 
               
               
                 ZR233 
                 A4.1 
                 COCC(═O)N[C@@H](C)c1cnn(C)c1C 
               
               
                 ZR244 
                 A4.1 
                 C═C[C@H](CC)OC(═O)c1cccc(C)n1 
               
               
                 ZR245 
                 A4.1 
                 CCOC(═O)[C@@H](N)c1ccc(OC)cc1 
               
               
                 ZR260 
                 A4.1 
                 CCOC(═O)c1ncn(CCOC)c1N 
               
               
                 ZR266 
                 A4.1 
                 C═C[C@@H](CC)OC(═O)c1cccc(C)n1 
               
               
                 ZR287 
                 A4.1 
                 CCOC(═O)c1ccccc1CC(C)═O 
               
               
                 ZR297 
                 A4.1 
                 COCC(═O)N[C@H](C)c1cnn(C)c1C 
               
               
                 ZR301 
                 A4.1 
                 C═C[C@@H](C)OC(═O)c1cn(C)nc1CC 
               
               
                 ZR302 
                 A4.1 
                 C═C(C)COC(═O)c1c(C)cc(C)cc1C 
               
               
                 ZR333 
                 A4.1 
                 CCOC(═O)c1cnc(CN(C)C)nc1C 
               
               
                 ZR348 
                 A4.1 
                 CCCc1ncccc1C(═O)N(C)OC 
               
               
                 ZR370 
                 A4.1 
                 CCN(CC)C(═O)c1ccc(C#N)c(C)n1 
               
               
                 ZR392 
                 A4.1 
                 C═CCNC(═O)c1c(C)noc1C(C)C 
               
               
                 ZR395 
                 A4.1 
                 C#CCNC(═O)Cc1c(C)nn(C)c1C 
               
               
                 ZR418 
                 A4.1 
                 C═C[C@@H](C)OC(═O)c1ccncc1CC 
               
               
                 ZR422 
                 A4.1 
                 COC(═O)CCc1c(C)[nH]c(C═O)c1C 
               
               
                 ZR441 
                 A4.1 
                 CCOC(═O)Cc1c(C)[nH]c(C═O)c1C 
               
               
                 ZR448 
                 A4.1 
                 C#CC(C)(C)NC(═O)c1ccccc1OC 
               
               
                 ZR449 
                 A4.1 
                 C═CCN(CC═C)C(═O)c1cc(C)oc1C 
               
               
                 ZR491 
                 A4.1 
                 CCOc1ccccc1C(═O)N(C)OC 
               
               
                 ZR19 
                 A4.2 
                 C#C[C@H](C)OC(═O)c1cccc(COC)c1 
               
               
                 ZR55 
                 A4.2 
                 CNC(═S)/C(C(C)═O)═C(/C)Nc1ccccc1 
               
               
                 ZR56 
                 A4.2 
                 CNC(═S)/C(C(C)═O)═C(\C)Nc1ccccc1 
               
               
                 ZR138 
                 A4.2 
                 CCOC(═O)Cc1ccc(C(C)═O)cc1 
               
               
                 ZR149 
                 A4.2 
                 COCCCNc1nnc(C)c(C)c1C#N 
               
               
                 ZR180 
                 A4.2 
                 COC[C@H](C)NC(═O)c1cnc(C)nc1C 
               
               
                 ZR191 
                 A4.2 
                 CCOC(═O)CCc1c(C)[nH]c(C═O)c1C 
               
               
                 ZR220 
                 A4.2 
                 COC[C@@H](C)NC(═O)c1cnc(C)nc1C 
               
               
                 ZR247 
                 A4.2 
                 C#C[C@@H](C)OC(═O)c1cccc(COC)c1 
               
               
                 ZR252 
                 A4.2 
                 C═C[C@H](C)OC(═O)c1ccc(C(C)═O)cc1 
               
               
                 ZR261 
                 A4.2 
                 C═C[C@@H](C)OC(═O)c1ccc(C(C)═O)cc1 
               
               
                 ZR286 
                 A4.2 
                 COc1ccc(C(═O)N(C)CCC#N)cc1 
               
               
                 ZR304 
                 A4.2 
                 CCOC(═O)/C═C(\C)c1ccc(OC)cc1 
               
               
                 ZR327 
                 A4.2 
                 COCCNC(═O)c1cnc(N(C)C)nc1C 
               
               
                 ZR357 
                 A4.2 
                 CN[C@@H](C#N)Cc1ccc(OC)c(OC)c1 
               
               
                 ZR368 
                 A4.2 
                 CCOC(═O)c1ccc(N(C)CCO)nn1 
               
               
                 ZR374 
                 A4.2 
                 CCN(CC)C(═O)NC(═S)c1cccnc1 
               
               
                 ZR430 
                 A4.2 
                 CCn1cc(NC(═O)COC)ccc1═O 
               
               
                 ZR445 
                 A4.2 
                 CC(═O)C[C@@H](C)NC(═O)c1cnn(C)c1C 
               
               
                 ZR452 
                 A4.2 
                 C═C[C@@H](CC)OC(═O)c1cccnc1OC 
               
               
                 ZR457 
                 A4.2 
                 Cc1cc(OCC(═O)C(C)(C)C)ccc1C#N 
               
               
                 ZR459 
                 A4.2 
                 C═C[C@H](CC)OC(═O)c1cccnc1OC 
               
               
                 ZR481 
                 A4.2 
                 COCC(═O)NCc1ccnc(OC)c1 
               
               
                 ZR493 
                 A4.2 
                 C#CC(C)(C)OC(═O)c1ccc(OC)cc1 
               
               
                 ZR495 
                 A4.2 
                 CCOC(═O)/C═C(/C)c1ccc(OC)cc1 
               
               
                 ZR118 
                 A4.3 
                 CCN(C(═O)CCOC)c1ccc(C#N)cc1 
               
               
                 ZR269 
                 A4.3 
                 COC[C@@H](C)NC(═O)c1ccc(C#N)c(C)n1 
               
               
                 ZR285 
                 A4.3 
                 C═CCN(CC═C)C(═O)NC(═S)c1ccccc1 
               
               
                 ZR298 
                 A4.3 
                 COC[C@H](C)NC(═O)c1ccc(C#N)c(C)n1 
               
               
                 ZR437 
                 A4.3 
                 COCCCNC(═O)c1ccc(C#N)c(C)n1 
               
               
                 ZR446 
                 A4.3 
                 C═CCN(CC═C)C(═O)NC(═S)c1cccnc1 
               
               
                 ZR497 
                 A4.3 
                 CCOC(═O)O/C(C)═C\c1ccccc1OC 
               
               
                 ZR10 
                 A5.1 
                 CO[C@H](C)C(═O)Nc1c(C(C)C)c(C)nc2ccccc12 
               
               
                 ZR101 
                 A5.1 
                 COc1ccc(F)cc1-c1nc(C)ncc1C(C)C 
               
               
                 ZR139 
                 A5.1 
                 C#C[C@@H](C)N(C)C(═O)c1cc(C)cc2c(C)ccnc12 
               
               
                 ZR179 
                 A5.1 
                 Cc1nn(C)c(C)c1[C@H](C)NC(═O)c1cccnc1 
               
               
                 ZR215 
                 A5.1 
                 C═CCNC(═O)Cc1coc2c(C)c(C)ccc12 
               
               
                 ZR235 
                 A5.1 
                 CCN(CC)C(═O)c1ccc(-c2cccs2)nc1C 
               
               
                 ZR303 
                 A5.1 
                 CCOC(═O)c1c(C)[nH]c(C)c1-c1ccccc1OC 
               
               
                 ZR320 
                 A5.1 
                 CCN(C)C(═O)c1cncc(-c2ccccc2C)c1 
               
               
                 ZR323 
                 A5.1 
                 COc1ccc2nc(C)c(C(═O)NC(C)C)cc2c1 
               
               
                 ZR342 
                 A5.1 
                 CC[C@@H](C)NC(═O)c1cc2cc(OC)ccc2nc1C 
               
               
                 ZR355 
                 A5.1 
                 CO[C@@H](C)c1ccc(-c2cc(C)c(C)nc2O)cc1 
               
               
                 ZR361 
                 A5.1 
                 Cc1nn(C)c(C)c1[C@@H](C)NC(═O)c1cccnc1 
               
               
                 ZR373 
                 A5.1 
                 C#CC(C)(C)NC(═O)c1cc(C)nc2c(C)cccc12 
               
               
                 ZR377 
                 A5.1 
                 COC[C@@H](C)NC(═O)c1cc(C)nc2ccccc12 
               
               
                 ZR393 
                 A5.1 
                 C═CCNC(═O)c1cc2c(C)nn(C)c2nc1C 
               
               
                 ZR455 
                 A5.1 
                 COCc1c(C(═O)NCC(C)C)oc2ccccc12 
               
               
                 ZR490 
                 A5.1 
                 C#C[C@H](C)N(C)C(═O)c1cc(C)cc2c(C)ccnc12 
               
               
                 ZR498 
                 A5.1 
                 COC[C@H](C)NC(═O)c1cc(C)nc2ccccc12 
               
               
                 ZR499 
                 A5.1 
                 C═CCNC(═O)c1ccc(OC)c2ccccc12 
               
               
                 ZR38 
                 A5.2 
                 Cc1ccc2nc(C)c(C(═O)N(C)C(C)C)cc2c1 
               
               
                 ZR49 
                 A5.2 
                 CCN(CC)C(═O)c1cc(C)nc2ccccc12 
               
               
                 ZR93 
                 A5.2 
                 CCN(CC)C(═O)c1cc(C)nc2ccc(C)cc12 
               
               
                 ZR125 
                 A5.2 
                 CCOC1═N/C(═C(/O)c2ccccc2)C(C)═C1C 
               
               
                 ZR141 
                 A5.2 
                 CC(═O)/C═C(\C)Nc1cccc2c1c(C)c(C)n2C 
               
               
                 ZR146 
                 A5.2 
                 CCO/C(C)═C1/C(═O)N(CC)c2ccccc21 
               
               
                 ZR204 
                 A5.2 
                 CCN(CC)C(═O)c1cc(C)nc2c(C)c(C)ccc12 
               
               
                 ZR256 
                 A5.2 
                 C═CCNC(═O)c1oc2ccc(C)cc2c1C 
               
               
                 ZR289 
                 A5.2 
                 Cc1nc2ccccc2c(C(═O)N(C)C(C)C)c1C 
               
               
                 ZR326 
                 A5.2 
                 CCN(CC)C(═O)c1cccc2cccnc12 
               
               
                 ZR349 
                 A5.2 
                 COC(═O)c1c(C(C)C)nc2ccccc2c1C 
               
               
                 ZR365 
                 A5.2 
                 CCCN(C)C(═O)c1cc(C)nc2c(C)cccc12 
               
               
                 ZR407 
                 A5.2 
                 CCNC(═O)c1c(C)c(-c2ccccc2)n(C)c1C 
               
               
                 ZR201 
                   
                 COc1cccc(-c2ccnc3c2C(═O)C[C@H](C)C3)c1 
               
               
                 ZR12 
                 A6.1 
                 CCOC(═O)c1cc(C)n(CC(═O)NC)c1C 
               
               
                 ZR24 
                 A6.1 
                 C═C(C)CN(CC)C(═O)c1cc(C(C)═O)cn1C 
               
               
                 ZR42 
                 A6.1 
                 COc1ccc(NC(═O)C(C)(C)OC)c(C)n1 
               
               
                 ZR44 
                 A6.1 
                 CCO/N═C/c1[nH]c(C)c(C(═O)OCC)c1C 
               
               
                 ZR45 
                 A6.1 
                 CCON═Cc1[nH]c(C)c(C(═O)OCC)c1C 
               
               
                 ZR54 
                 A6.1 
                 COC[C@@H](C)NC(═O)/C═C/c1c(C)nn(C)c1C 
               
               
                 ZR76 
                 A6.1 
                 CC[C@](C)(OC)C(═O)Nc1cnc(OC)c(C)c1 
               
               
                 ZR77 
                 A6.1 
                 COC[C@H](C)NC(═O)/C═C/c1c(C)nn(C)c1C 
               
               
                 ZR78 
                 A6.1 
                 CCN(C[C@@H](C)C#N)C(═O)c1cnnc(C)c1 
               
               
                 ZR187 
                 A6.1 
                 C═CC(═O)N1CCOC[C@@H]1c1c(C)nn(C)c1C 
               
               
                 ZR218 
                 A6.1 
                 CC[C@@](C)(OC)C(═O)Nc1ccc(OC)nc1C 
               
               
                 ZR239 
                 A6.1 
                 CCCC(═O)Nc1c(C(═O)N(C)C)nn(C)c1C 
               
               
                 ZR241 
                 A6.1 
                 COCC(C)(C)CNC(═O)c1c(C)ncnc1C 
               
               
                 ZR264 
                 A6.1 
                 Cc1c(NC(═O)C(C)C)c(C(═O)N(C)C)nn1C 
               
               
                 ZR277 
                 A6.1 
                 CC[C@](C)(OC)C(═O)Nc1ccc(OC)nc1C 
               
               
                 ZR284 
                 A6.1 
                 COC(═O)C(C)(C)CNC(═O)c1occc1C 
               
               
                 ZR306 
                 A6.1 
                 C═CC(═O)N1CCOC[C@H]1c1c(C)nn(C)c1C 
               
               
                 ZR319 
                 A6.1 
                 CC(═O)c1cc(C#N)c(N2CCCC2)nc1C 
               
               
                 ZR341 
                 A6.1 
                 CCN(CC)C(═O)/C═C/c1c(C)nn(C)c1Cl 
               
               
                 ZR386 
                 A6.1 
                 COC(═O)[C@@H](Nc1nc(C)cc(OC)n1)C(C)C 
               
               
                 ZR391 
                 A6.1 
                 CC(═O)c1cc(CNCC(═O)N(C)C)n(C)c1 
               
               
                 ZR397 
                 A6.1 
                 CC(═O)/C(═C\c1ccco1)C(═O)CCN(C)C 
               
               
                 ZR433 
                 A6.1 
                 CCOc1ccc(NC(═O)C(C)(C)OC)c(C)n1 
               
               
                 ZR453 
                 A6.1 
                 COC(═O)[C@H](Nc1nc(C)cc(OC)n1)C(C)C 
               
               
                 ZR460 
                 A6.1 
                 C═CCCCn1nc(C)c([C@@H](C)C(═O)OC)c1C 
               
               
                 ZR15 
                 A6.2 
                 C#CCN(CC#CC)C(═O)[C@@H](C)n1nc(C)cc1C 
               
               
                 ZR22 
                 A6.2 
                 C═CCOc1nc(C)c2c(c1C#N)CC(C)(C)OC2 
               
               
                 ZR32 
                 A6.2 
                 C═CN1CC[C@H](C(═O)c2cccc(N(C)C)c2)C1═O 
               
               
                 ZR46 
                 A6.2 
                 CCN(C(C)═O)c1cccc(C(═O)/C═C/N(C)C)c1 
               
               
                 ZR67 
                 A6.2 
                 CCN(C(C)═O)c1cccc(C(═O)/C═C\N(C)C)c1 
               
               
                 ZR70 
                 A6.2 
                 Cc1nn(C)c(C)c1/C═C/C(═O)N(C)CCC#N 
               
               
                 ZR86 
                 A6.2 
                 CCOC(═O)c1[nH]c(C)c(CCC(═O)OC)c1C 
               
               
                 ZR116 
                 A6.2 
                 C═CN1CC[C@@H](C(═O)c2cccc(N(C)C)c2)C1═O 
               
               
                 ZR126 
                 A6.2 
                 Cc1nn(C)c(C)c1/C═C\C(═O)NC(C)(C)C#N 
               
               
                 ZR140 
                 A6.2 
                 COCCC(═O)Nc1ccc(C)c(C(═O)N(C)C)c1 
               
               
                 ZR154 
                 A6.2 
                 C#CCN(CC#CC)C(═O)[C@H](C)n1nc(C)cc1C 
               
               
                 ZR161 
                 A6.2 
                 CC(═O)c1cc(C#N)c(N2CCOCC2)nc1C 
               
               
                 ZR167 
                 A6.2 
                 CCOc1ncccc1C(═O)N(CC)C[C@H](C)C#N 
               
               
                 ZR238 
                 A6.2 
                 C═CCN(CC═C)C(═O)/C═C/c1c(C)nn(C)c1C 
               
               
                 ZR293 
                 A6.2 
                 COc1cccc(C(═O)O[C@H](C)C(C)(C)C#N)n1 
               
               
                 ZR300 
                 A6.2 
                 COccccc(C(═O)O[C@@H](C)C(C)(C)C#N)n1 
               
               
                 ZR380 
                 A6.2 
                 COCCCNC(═O)c1[nH]c(C)c(C(C)═O)c1C 
               
               
                 ZR410 
                 A6.2 
                 CCOC(═O)c1[nH]c(COC(C)═O)c(CC)c1C 
               
               
                 ZR483 
                 A6.2 
                 C═C(C)CCOC(═O)c1ccc(C(═O)N(C)C)cc1 
               
               
                 ZR496 
                 A6.2 
                 Cc1cc(C(═O)N2CCC[C@@](C)(C#N)C2)cc(C)n1 
               
               
                 ZR47 
                 A6.3 
                 C═C[C@H](C)OC(═O)c1cn(C(C)(C)C)nc1C 
               
               
                 ZR48 
                 A6.3 
                 COCCNC(═O)c1c(C)noc1C(C)C 
               
               
                 ZR71 
                 A6.3 
                 C═C[C@@H](C)OC(═O)c1cn(C(C)(C)C)nc1C 
               
               
                 ZR165 
                 A6.3 
                 COC[C@@H](C)NC(═O)c1c(C)noc1C(C)C 
               
               
                 ZR177 
                 A6.3 
                 CCc1c(C)nn(C)c1NC(═O)C(C)(C)OC 
               
               
                 ZR181 
                 A6.3 
                 COC[C@H](C)NC(═O)c1c(C)noc1C(C)C 
               
               
                 ZR203 
                 A6.3 
                 C#CCn1c(C)cc(C(═O)OC(C)(C)C)c1C 
               
               
                 ZR280 
                 A6.3 
                 CCN(CC)C(═O)/C═C/c1c(C)nn(C)c1C 
               
               
                 ZR465 
                 A6.3 
                 C═C(C)Cn1nc(C)c([C@@H](C)C(═O)OC)c1C 
               
               
                 ZR476 
                 A6.3 
                 CCOC(═O)C1═C(C)N/C(═C\N(C)C)C1═O 
               
               
                 ZR477 
                 A6.3 
                 CCOC(═O)C1═C(C)N/C(═C/N(C)C)C1═O 
               
               
                 ZR13 
                 A7 
                 C═C(C)CN(C)C(═O)c1cc(CNC(═O)C(C)(C)C)ccc1Cl 
               
               
                 ZR41 
                 A7 
                 CC(═O)C[C@@H](C)NC(═O)/C═C/c1c(C)nn(CC(C)C)c1Cl 
               
               
                 ZR155 
                 A7 
                 CC(═O)C[C@@H](C)NC(═O)/C═C\c1c(C)nn(CC(C)C)c1Cl 
               
               
                 ZR156 
                 A7 
                 CC(═O)C[C@H](C)NC(═O)/C═C\c1c(C)nn(CC(C)C)c1Cl 
               
               
                 ZR253 
                 A7 
                 CCOc1ccc([C@H]2NC(═S)NC(C)═C2C(═O)NC)cc1OCC 
               
               
                 ZR265 
                 A7 
                 CCOc1cc(C)c(/C═C2\NC(═S)N(CC)C2═O)cc1C(C)C 
               
               
                 ZR273 
                 A7 
                 CCCC1═C(C(═O)OCC)[C@@H](c2cccc(OC)c2)NC(═S)N1 
               
               
                 ZR290 
                 A7 
                 CCCN1C(═O)/C(═C/c2cc(C(C)C)c(OC)cc2C)NC1═S 
               
               
                 ZR396 
                 A7 
                 CC(═O)C[C@H](C)NC(═O)/C═C/c1c(C)nn(CC(C)C)c1Cl 
               
               
                 ZR412 
                 A7 
                 CCOc1cc(C)c(/C═C2/C(═O)N(CC)C(═S)N2C)cc1C(C)C 
               
               
                 ZR419 
                 A7 
                 COc1ccc([C@H]2NC(═S)NC(C)═C2C(═O)N(C)C)c(OC)c1 
               
               
                 ZR488 
                 A7 
                 CCOc1ccc([C@@H]2NC(═S)NC(C)═C2C(═O)NC)cc1OCC 
               
               
                 ZR14 
                 A8.1 
                 CCCn1nc(C(═O)NC)c2ccccc2c1═O 
               
               
                 ZR16 
                 A8.1 
                 CCNC(═O)c1nn(CC)c(═O)c2ccccc12 
               
               
                 ZR26 
                 A8.1 
                 CCOC(═O)CC[C@]1(C)C(═O)N(C)c2ccccc21 
               
               
                 ZR27 
                 A8.1 
                 CCOC(═O)CC[C@@]1(C)C(═O)N(C)c2ccccc21 
               
               
                 ZR57 
                 A8.1 
                 COc1ccc2c(c1)CC[C@@](C)(CCC#N)C2═O 
               
               
                 ZR103 
                 A8.1 
                 CCCn1nc(C(═O)NCC)c2ccccc2c1═O 
               
               
                 ZR160 
                 A8.1 
                 CC(═O)CC[C@@H]1C(═O)N(C)C(═O)c2ccccc21 
               
               
                 ZR162 
                 A8.1 
                 CC(═O)CC[C@H]1C(═O)N(C)C(═O)c2ccccc21 
               
               
                 ZR169 
                 A8.1 
                 CC1(C)OC(C)(C)/C(═C\c2ccc(Cl)cc2)C1═O 
               
               
                 ZR274 
                 A8.1 
                 CO[C@@H](CNC(═O)C(C)(C)C)c1ccccc1Cl 
               
               
                 ZR321 
                 A8.1 
                 CC(C)NC(═O)c1nn(C)c(═O)c2ccccc12 
               
               
                 ZR336 
                 A8.1 
                 COC(═O)C1(c2cccc(Cl)c2)CCC(═O)CC1 
               
               
                 ZR438 
                 A8.1 
                 COC(═O)[C@H]1CCC(═O)N(C)[C@@H]1c1ccccc1 
               
               
                 ZR440 
                 A8.1 
                 COC(═O)[C@@H]1CCC(═O)N(C)[C@H]1c1ccccc1 
               
               
                 ZR447 
                 A8.1 
                 COC(═O)C1(c2ccc(C═O)cc2)CC═CC1 
               
               
                 ZR500 
                 A8.1 
                 CCC(═O)Nc1ccc2c(c1)C(C)(C)C(═O)N2C 
               
               
                 ZR33 
                 A8.2 
                 C═C1N(C(═O)c2ccccc2)N═C(C)C1(C)C 
               
               
                 ZR74 
                 A8.2 
                 CCC(═O)N1N═C(C)C[C@]1(O)c1ccccc1 
               
               
                 ZR80 
                 A8.2 
                 CCC(═O)N1N═C(C)C[C@@]1(O)c1ccccc1 
               
               
                 ZR111 
                 A8.2 
                 CCC(═O)N1N═C(C)C[C@]1(O)c1cccnc1 
               
               
                 ZR231 
                 A8.2 
                 CC1═NN(C(═O)C(C)C)[C@@](O)(c2cccnc2)C1 
               
               
                 ZR248 
                 A8.2 
                 CC(═O)N1N═C(C)C[C@@]1(O)c1ccccc1 
               
               
                 ZR250 
                 A8.2 
                 CCC(═O)N1N═C(C)C[C@@]1(O)c1cccnc1 
               
               
                 ZR259 
                 A8.2 
                 CCC1═N[C@@H](c2ccccc2Cl)N(O)C1(C)C 
               
               
                 ZR267 
                 A8.2 
                 CC[C@@H]1C(═O)C(C)(C)C(═O)O[C@H]1c1ccccc1 
               
               
                 ZR279 
                 A8.2 
                 CCC1═N[C@H](c2ccccc2Cl)N(O)C1(C)C 
               
               
                 ZR344 
                 A8.2 
                 Cc1ncc([C@@](C)(O)c2ccccc2)n1C 
               
               
                 ZR415 
                 A8.2 
                 CC1═NN(C(═O)C(C)C)[C@@](O)(c2ccccc2)C1 
               
               
                 ZR429 
                 A8.2 
                 CC(C)N1Cc2cc(Cl)ccc2O[C@@H](C)C1═O 
               
               
                 ZR485 
                 A8.2 
                 CCn1nc(C(═O)NC)c2ccccc2c1═O 
               
               
                 ZR145 
                 A8.3 
                 CCOC(═O)Cn1c(C)cc(═O)c2cc(C)cc(C)c21 
               
               
                 ZR178 
                 A8.3 
                 COCCNC(═O)c1nn(C)c(═O)c2ccccc12 
               
               
                 ZR278 
                 A8.3 
                 CC(═O)Nc1ccc2c(c1)N(C)C(═O)C(C)(C)CO2 
               
               
                 ZR295 
                 A8.3 
                 CCOC(═O)c1c(/N═C/N(C)C)c(C#N)c2n1CCCC2 
               
               
                 ZR296 
                 A8.3 
                 CCOC(═O)c1c(N═CN(C)C)c(C#N)c2n1CCCC2 
               
               
                 ZR308 
                 A8.3 
                 CCCc1cc(═O)oc2cc(OC(C)C)c(Cl)cc12 
               
               
                 ZR334 
                 A8.3 
                 COC(═O)C(C)(C)[C@]1(c2ccc(OC)cc2)CCC(═O)O1 
               
               
                 ZR335 
                 A8.3 
                 CCC1═NN(C(═O)C(C)C)[C@](O)(c2cccc(OC)c2)C1 
               
               
                 ZR338 
                 A8.3 
                 CCn1nc(C(═O)NCCOC)c2ccccc2c1═O 
               
               
                 ZR401 
                 A8.3 
                 CCc1cc2c(C)c(CC)c(═O)oc2cc1OCC(C)═O 
               
               
                 ZR416 
                 A8.3 
                 CC(C)NC(═O)[C@]1(C)CC(c2ccccc2Cl)═NO1 
               
               
                 ZR17 
                 A9 
                 CCOc1ccccc1[C@@H]1NC(═S)NC(C)═C1C(C)═O 
               
               
                 ZR25 
                 A9 
                 CCN1C(═O)CC[C@@H](C(═O)NC)[C@@H]1c1ccccc1Cl 
               
               
                 ZR50 
                 A9 
                 CCOc1ccccc1[C@H]1NC(═S)NC(C)═C1C(C)═O 
               
               
                 ZR85 
                 A9 
                 CC1═C(C(═O)N(C)C)[C@H](c2ccc(C)cc2)NC(═S)N1 
               
               
                 ZR106 
                 A9 
                 COc1ccc(Cl)cc1-c1ccc([C@@H](C)NC(C)═O)cc1 
               
               
                 ZR132 
                 A9 
                 CC1═C(C(═O)N(C)C)[C@@H](c2ccc(C)cc2)NC(═S)N1 
               
               
                 ZR144 
                 A9 
                 CC(═O)C1═C(C)NC(═S)N[C@@H]1/C═C/c1ccccc1 
               
               
                 ZR232 
                 A9 
                 CC1═C(C(═O)N(C)C)[C@@H](c2ccccc2)NC(═S)N1 
               
               
                 ZR270 
                 A9 
                 CCOC(═O)C1═C(C)N(C)C(═S)N[C@@H]1c1ccccc1 
               
               
                 ZR291 
                 A9 
                 CCOC(═O)C1═C(C)N(C)C(═S)N[C@H]1c1ccccc1 
               
               
                 ZR314 
                 A9 
                 CCOC(═O)C1═C(c2ccccc2)NC(═S)N[C@@H]1CC 
               
               
                 ZR315 
                 A9 
                 CC(═O)c1cccc(N2C(C)═CC(C)(C)N═C2S)c1 
               
               
                 ZR343 
                 A9 
                 CCC(═O)c1cccc(—n2nc(C)c(CC(C)═O)c2C)c1 
               
               
                 ZR347 
                 A9 
                 CCN1C(═O)/C(═C/c2ccc(OC)c(C)c2)N(C)C1═S 
               
               
                 ZR358 
                 A9 
                 CC1═C(C(═O)N(C)C)[C@H](c2ccccc2)NC(═S)N1 
               
               
                 ZR363 
                 A9 
                 CCN1C(═O)CC[C@@H](C(═O)NC)[C@@H]1c1cccc(Cl)c1 
               
               
                 ZR376 
                 A9 
                 CCC(═O)[C@H](C#N)[C@@H](c1ccco1)c1ccccc1OC 
               
               
                 ZR384 
                 A9 
                 Cc1nn(C)c(C)c1[C@@H](C)C(═O)N(C)[C@H](C)c1ccc(Cl)cc1 
               
               
                 ZR390 
                 A9 
                 CCC[C@@H]1NC(═S)N(c2ccccc2)C(C)═C1C(C)═O 
               
               
                 ZR394 
                 A9 
                 CCC1═C(C(═O)OC)[C@H](c2ccccc2)NC(═S)N1 
               
               
                 ZR408 
                 A9 
                 CC(C)(C)n1cccc(/C═C/C(═O)c2ccccc2)c1═S 
               
               
                 ZR409 
                 A9 
                 CCOCC(═O)N(CC)[C@@H](c1ccc(Cl)cc1)c1cccnc1 
               
               
                 ZR414 
                 A9 
                 CCC[C@H]1NC(═S)N(c2ccccc2)C(C)═C1C(C)═O 
               
               
                 ZR470 
                 A9 
                 COc1cc(C)c(C(═O)N(C)c2ccccc2)cc1C(C)C 
               
               
                 ZR34 
                 A10.1 
                 CCOC(═O)CCc1ccncc1C(═O)OC 
               
               
                 ZR52 
                 A10.1 
                 COC[C@H](C)C(═O)Nc1cccc(C)c1C(C)═O 
               
               
                 ZR73 
                 A10.1 
                 CCC(═O)Nc1cccc(C(═O)N(C)OC)c1 
               
               
                 ZR88 
                 A10.1 
                 COC(C)(C)C(═O)Nc1ccc(C(C)═O)cn1 
               
               
                 ZR90 
                 A10.1 
                 COc1cc(NC(═O)CC(C)═O)cc(OC)c1 
               
               
                 ZR112 
                 A10.1 
                 CC#CCOC(═O)c1cncc(OC(C)C)c1 
               
               
                 ZR113 
                 A10.1 
                 COc1ccc(OC)c(NC(═O)CC(C)═O)c1 
               
               
                 ZR137 
                 A10.1 
                 COc1cc(NC(═O)[C@@H](C)OC)cc(OC)c1 
               
               
                 ZR143 
                 A10.1 
                 COc1ccc(NC(═O)CC(C)═O)cc1OC 
               
               
                 ZR147 
                 A10.1 
                 COC[C@@H](C)C(═O)Nc1cccc(C)c1C(C)═O 
               
               
                 ZR168 
                 A10.1 
                 C═CC[C@@H](OC(C)═O)c1ccc(OC)c(OC)c1 
               
               
                 ZR182 
                 A10.1 
                 C═CCN(CC═C)C(═O)c1cc(OC)cc(OC)c1 
               
               
                 ZR192 
                 A10.1 
                 CON(C)C(═O)c1ccc(C)c(NC(C)═O)c1 
               
               
                 ZR193 
                 A10.1 
                 COc1cc(NC(═O)[C@H](C)OC)cc(OC)c1 
               
               
                 ZR222 
                 A10.1 
                 COc1ccc(NC(═O)[C@H](C)C(C)═O)cc1 
               
               
                 ZR227 
                 A10.1 
                 COc1ccc(NC(═O)CC(C)═O)c(OC)c1 
               
               
                 ZR257 
                 A10.1 
                 C═CC[C@H](OC(C)═O)c1ccc(OC)c(OC)c1 
               
               
                 ZR272 
                 A10.1 
                 C═CCNC(═O)/C═C/c1cc(OC)ccc1OC 
               
               
                 ZR275 
                 A10.1 
                 COc1cccc(NC(═O)CC(C)═O)c1OC 
               
               
                 ZR299 
                 A10.1 
                 CON(C)C(═O)C[C@@H](NC(C)═O)c1ccccc1 
               
               
                 ZR312 
                 A10.1 
                 CCC(═O)Oc1ccc(C(═O)CC)cc1OC 
               
               
                 ZR356 
                 A10.1 
                 COc1ccc(NC(═O)[C@@H](C)C(C)═O)cc1 
               
               
                 ZR387 
                 A10.1 
                 C═CCCC(═O)N(C)c1cc(OC)cc(OC)c1 
               
               
                 ZR388 
                 A10.1 
                 CCOCC(═O)Nc1cccc(C)c1C(C)═O 
               
               
                 ZR400 
                 A10.1 
                 CCOC(═O)c1cc(C)nn(CCOC)c1═O 
               
               
                 ZR411 
                 A10.1 
                 COC(═O)C[C@@H](N)c1ccc(OC)cc1OC 
               
               
                 ZR421 
                 A10.1 
                 CON(C)C(═O)c1ccc(NC(C)═O)cc1 
               
               
                 ZR442 
                 A10.1 
                 C═CCNC(═O)Cc1cc(OC)ccc1OC 
               
               
                 ZR456 
                 A10.1 
                 COCCOc1ccc(O)cc1C(═O)N(C)C 
               
               
                 ZR461 
                 A10.1 
                 C═CCc1cc(C(═O)NC2CC2)cc(OC)c1OC 
               
               
                 ZR480 
                 A10.1 
                 C═CCN(CC═C)C(═O)c1ccc(OC)cc1OC 
               
               
                 ZR484 
                 A10.1 
                 CCCOCC(═O)Nc1cccc(C)c1C(C)═O 
               
               
                 ZR39 
                 A10.2 
                 CO[C@@H](C)C(═O)NCc1ccc(C(C)═O)c(C)n1 
               
               
                 ZR53 
                 A10.2 
                 COC(═O)CCc1cc(OC)ccc1NC(C)═O 
               
               
                 ZR63 
                 A10.2 
                 CO[C@H](C)C(═O)NCc1ccc(C(C)═O)c(C)n1 
               
               
                 ZR65 
                 A10.2 
                 COC(═O)C[C@@H](NC(C)═O)c1ccc(OC)cc1 
               
               
                 ZR92 
                 A10.2 
                 COC(═O)C[C@H](NC(C)═O)c1ccc(OC)cc1 
               
               
                 ZR96 
                 A10.2 
                 COCCCC(═O)Oc1c(C)cc(C#N)cc1C 
               
               
                 ZR152 
                 A10.2 
                 CCOC(═O)C(═Cc1cccnc1)C(═O)OCC 
               
               
                 ZR153 
                 A10.2 
                 COc1ccc(CNC(═O)CC(C)═O)cc1OC 
               
               
                 ZR183 
                 A10.2 
                 CCNC(═O)COc1ccc(C#N)cc1OCC 
               
               
                 ZR271 
                 A10.2 
                 CCOC(═O)C(═Cc1ccncc1)C(═O)OCC 
               
               
                 ZR294 
                 A10.2 
                 CCOc1cc(C═O)ccc1O[C@H](C)C(═O)N(C)C 
               
               
                 ZR311 
                 A10.2 
                 CCOc1cc(C═O)ccc1OCC(═O)N(C)C 
               
               
                 ZR353 
                 A10.2 
                 CCOc1cc(C═O)ccc1O[C@@H](C)C(═O)OC 
               
               
                 ZR405 
                 A10.2 
                 CCOc1cc(C═O)ccc1O[C@@H](C)C(═O)N(C)C 
               
               
                 ZR420 
                 A10.2 
                 C═CCc1cc(C═O)ccc1OCC(═O)OCC 
               
               
                 ZR436 
                 A10.2 
                 CCOc1cc(C═O)ccc1O[C@H](C)C(═O)OC 
               
               
                 ZR469 
                 A10.2 
                 CCOC(═O)C(═Cc1ccc(OC)cc1)C(═O)OCC 
               
               
                 ZR59 
                 A10.3 
                 COc1ccc(C)nc1NC(═O)[C@H](C)OC 
               
               
                 ZR66 
                 A10.3 
                 COc1ccc(C)nc1NC(═O)[C@@H](C)OC 
               
               
                 ZR166 
                 A10.3 
                 COc1ccc(OC)c([C@H](C)NC(C)═O)c1 
               
               
                 ZR198 
                 A10.3 
                 COc1ccccc1C(═O)[C@H](C)NC(C)═O 
               
               
                 ZR224 
                 A10.3 
                 COc1ccc(OC)c([C@@H](C)NC(C)═O)c1 
               
               
                 ZR225 
                 A10.3 
                 CCOC(═O)[C@@H](C(═O)N(C)C)c1ccccc1 
               
               
                 ZR242 
                 A10.3 
                 CCOC(═O)[C@H](C(═O)N(C)C)c1ccccc1 
               
               
                 ZR288 
                 A10.3 
                 C═CCO[C@H](C)C(═O)N(C)c1cccc(C)n1 
               
               
                 ZR310 
                 A10.3 
                 CC(═O)Nc1c(C)cccc1C(═O)OC(C)C 
               
               
                 ZR329 
                 A10.3 
                 COc1ccc(C)cc1NC(═O)CC(C)═O 
               
               
                 ZR362 
                 A10.3 
                 C═CCOc1[nH]nc(C)c1CC(═O)OCC 
               
               
                 ZR403 
                 A10.3 
                 COc1ccccc1C(═O)[C@@H](C)NC(C)═O 
               
               
                 ZR36 
                 A11 
                 COCCC(═O)N(C)Cc1c(C)[nH]c(C(═O)OC)c1C 
               
               
                 ZR40 
                 A11 
                 COc1ccc(C(═O)N(C)CC#N)c(OCC(C)C)c1 
               
               
                 ZR75 
                 A11 
                 CCOC(C)(C)C(═O)Nc1cccc(C(═O)N(C)C)c1C 
               
               
                 ZR114 
                 A11 
                 COc1cc(/C═C/C(═O)NC[C@H](C)C#N)cc(OC)c1 
               
               
                 ZR115 
                 A11 
                 COc1cc(/C═C/C(═O)NC[C@@H](C)C#N)cc(OC)c1 
               
               
                 ZR158 
                 A11 
                 CC[C@@H](OC)C(═O)Nc1ccc(OC)c(C(═O)N(C)C)c1 
               
               
                 ZR175 
                 A11 
                 CC[C@H](OC)C(═O)Nc1ccc(OC)c(C(═O)N(C)C)c1 
               
               
                 ZR186 
                 A11 
                 CCOc1cc(C(═O)N(C)CCC(═O)NC)ccc1OC 
               
               
                 ZR262 
                 A11 
                 CCN(C[C@@H](C)C(═O)OC)C(═O)c1ccc(OC)cc1OC 
               
               
                 ZR331 
                 A11 
                 CCOC(═O)/C(═N\Nc1cc(C)ccc1OC)C(C)═O 
               
               
                 ZR379 
                 A11 
                 COCCCNC(═O)/C(C#N)═C/c1ccc(OC)c(C)c1 
               
               
                 ZR398 
                 A11 
                 CCOC(═O)/C═C/c1cnccc1NC(═O)C(C)(C)C 
               
               
                 ZR439 
                 A11 
                 CCOC(C)(C)C(═O)Nc1ccc(OC)cc1C#N 
               
               
                 ZR64 
                 A12 
                 CCOC(═O)c1cnc(N)nc1CC 
               
               
                 ZR72 
                 A12 
                 CONC(═O)c1c(C)noc1C(C)C 
               
               
                 ZR98 
                 A12 
                 CCNC(═O)c1c(N)cnn1C(C)C 
               
               
                 ZR108 
                 A12 
                 CCn1c(N)ccc1C(═O)OC 
               
               
                 ZR188 
                 A12 
                 CCOC(═O)[C@@H]1NC(C)═CC(C)═C1N 
               
               
                 ZR210 
                 A12 
                 CCOC(═O)c1cc(N)nn1CC 
               
               
                 ZR281 
                 A12 
                 CCOC(═O)C(C)(C)n1cc(N)cn1 
               
               
                 ZR324 
                 A12 
                 CCOC(═O)c1c(C)ccnc1C 
               
               
                 ZR443 
                 A12 
                 CCOC(═O)[C@H]1NC(C)═CC(C)═C1N 
               
               
                 ZR450 
                 A12 
                 CCCn1ncc(N)c1C(═O)N(C)C 
               
               
                 ZR472 
                 A12 
                 CCOC(═O)c1c(N)c(C)nn1CC 
               
               
                 ZR83 
                 A13 
                 CCc1c(C═O)c(C)n(-c2cc(C)cc(C)c2)c1C 
               
               
                 ZR84 
                 A13 
                 CCc1c(C═O)c(C)n(-c2cccc(C)c2C)c1C 
               
               
                 ZR99 
                 A13 
                 CCc1c(C═O)c(C)n(-c2ccc(C)cc2)c1C 
               
               
                 ZR129 
                 A13 
                 CCc1c(C═O)c(C)n(-c2cc(C)ccc2C)c1C 
               
               
                 ZR157 
                 A13 
                 CCc1c(C═O)c(C)n(-c2ccc(C)cn2)c1C 
               
               
                 ZR185 
                 A13 
                 CCc1c(C═O)c(C)n(-c2cccc(C)n2)c1C 
               
               
                 ZR200 
                 A13 
                 CCc1c(C═O)c(C)n(-c2cccc(C)c2)c1C 
               
               
                 ZR216 
                 A13 
                 CCc1c(C═O)c(C)n(-c2ccccn2)c1C 
               
               
                 ZR229 
                 A13 
                 CCc1c(C═O)c(C)n(-c2cc(C)ccn2)c1C 
               
               
                 ZR240 
                 A13 
                 CCc1c(C═O)c(C)n(-c2ccc(C)c(C)c2)c1C 
               
               
                 ZR283 
                 A13 
                 CCc1c(C═O)c(C)n(-c2cccnc2)c1C 
               
               
                 ZR305 
                 A13 
                 CCc1c(C═O)c(C)n(-c2c(C)cccc2C)c1C 
               
               
                 ZR332 
                 A13 
                 CCc1c(C═O)c(C)n(-c2cccc(OC)c2)c1C 
               
               
                 ZR354 
                 A13 
                 CCc1c(C═O)c(C)n(-c2ccc(C)cc2C)c1C 
               
               
                 ZR381 
                 A13 
                 CCc1c(C═O)c(C)n(-c2ccccc2C)c1C 
               
               
                 ZR105 
                 A14 
                 C═C(C)c1ccc2c(c1)C(═O)C[C@H]1[C@](C)(C#N)CCC[C@@]21C 
               
               
                 ZR205 
                 A14 
                 C═C(C)c1ccc2c(c1)C(═O)C[C@@H]1[C@](C)(C#N)CCC[C@@]21C 
               
               
                 ZR367 
                 A14 
                 CCOC(═O)[C@H](C#N)[C@@H](c1ccccc1OC)[C@H]1CCOC(C)(C)C1 
               
               
                 ZR399 
                 A14 
                 CCOC(═O)[C@@H](C#N)[C@H](c1ccccc1OC)[C@@H]1CCOC(C)(C)C1 
               
               
                 ZR431 
                 A14 
                 C═C(C)c1ccc2c(c1)C(═O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C#N 
               
               
                 ZR464 
                 A14 
                 CCOC(═O)[C@H](C#N)[C@H](c1ccccc1OC)[C@H]1CCOC(C)(C)C1 
               
               
                 ZR473 
                 A14 
                 CCOC(═O)[C@H](C#N)[C@H](c1ccccc1OC)[C@@H]1CCOC(C)(C)C1 
               
               
                 ZR171 
                 A15 
                 CCN(Cc1ccccc1Cl)C(═O)COC 
               
               
                 ZR174 
                 A15 
                 COC(═O)CN(C)Cc1cc(Cl)ccc1OC 
               
               
                 ZR206 
                 A15 
                 C═CCCC(═O)NC[C@@H](OC)c1ccccc1Cl 
               
               
                 ZR263 
                 A15 
                 COCC[C@@H](NC(═O)[C@@H](C)OC)c1ccc(Cl)cc1 
               
               
                 ZR276 
                 A15 
                 COCC[C@H](NC(═O)[C@H](C)OC)c1ccc(Cl)cc1 
               
               
                 ZR317 
                 A15 
                 COCC[C@@H](C)N[C@H](C(═O)OC)c1ccccc1Cl 
               
               
                 ZR328 
                 A15 
                 COCC[C@H](C)N[C@@H](C(═O)OC)c1ccccc1Cl 
               
               
                 ZR339 
                 A15 
                 CCOCC(═O)NC[C@@H](OC)c1ccccc1Cl 
               
               
                 ZR340 
                 A15 
                 COCC(═O)N(C)Cc1cccc(Cl)c1 
               
               
                 ZR366 
                 A15 
                 CCOCC(═O)NC[C@H](OC)c1ccccc1Cl 
               
               
                 ZR372 
                 A15 
                 COCC[C@H](C)N[C@H](C(═O)OC)c1ccccc1Cl 
               
               
                 ZR375 
                 A15 
                 CCCC(═O)NC[C@@H](OC)c1ccccc1Cl 
               
               
                 ZR413 
                 A15 
                 COCC[C@@H](NC(═O)[C@H](C)OC)c1ccc(Cl)cc1 
               
               
                 ZR417 
                 A15 
                 C═CCCC(═O)NC[C@H](OC)c1ccccc1Cl 
               
               
                 ZR426 
                 A15 
                 COCC[C@@H](C)N[C@@H](C(═O)OC)c1ccccc1Cl 
               
               
                 ZR428 
                 A15 
                 COCC(═O)NCCc1ccc(OC)cc1Cl 
               
               
                 ZR434 
                 A15 
                 COCC[C@H](NC(═O)[C@@H](C)OC)c1ccc(Cl)cc1 
               
               
                 ZR475 
                 A15 
                 CO[C@H](CNC(C)═O)c1ccccc1Cl 
               
               
                   
               
            
           
         
       
     
     
       
         
           
               
             
               
                 TABLE A.1 
               
               
                   
               
               
                 Images of 6 conserved cores of several compounds in Table A. 
               
               
                   
               
             
            
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
            
           
         
       
     
     
       
         
           
               
             
               
                 TABLE A.2 
               
             
            
               
                   
               
               
                 2 Structures of conserved core of several groups of compounds in Table A. 
               
            
           
           
               
               
            
               
                 Group 
                 Core Structure 
               
               
                   
               
               
                 A1.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A1.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A1.3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A2.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A2.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A2.3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A3.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A3.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A3.3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A4.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A4.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A4.3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A5.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A5.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A6.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A6.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A6.3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A7 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A8.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A8.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A8.3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A9 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A10.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A10.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A10.3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A11 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A12 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A13 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A14 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 A15 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
            
           
         
       
     
     
       
         
           
               
               
               
             
               
                 TABLE B 
               
               
                   
               
               
                 Com- 
                   
                   
               
               
                 pound ID 
                 Group 
                 SMILES 
               
               
                   
               
             
            
               
                 NR0125155 
                 B1 
                 CCOC(═O)c1ccc(cn1)OC 
               
               
                 NR0126694 
                 B1 
                 CCOC(═O)c1cc(n(n1)CO)C 
               
               
                 NR0267404 
                 B1 
                 c12c([C@H](CCC2═O)O)cccc1OC 
               
               
                 NR0279863 
                 B1 
                 [C@@]1(O[C@@H]1C)(c1oc(═O)c(cc1)C)C 
               
               
                 NR0315700 
                 B1 
                 C1═C(C(═O)C═C(C1═O)C)OCC 
               
               
                 NR0327396 
                 B1 
                 c12c([C@@H](NC(═O)C2)C)cncc1OC 
               
               
                 NR0333355 
                 B1 
                 c12c(C[C@H](CC2═O)C)occ1C 
               
               
                 NR0344725 
                 B1 
                 C1(═CC(═O)C═C(C1═O)C)OCC 
               
               
                 NR0350800 
                 B1 
                 [C@]1(c2c(NC1═O)cccc2)(OC)CC 
               
               
                 NR0376327 
                 B1 
                 c12c(C[C@@H]([C@@H](C1═O)O)C)occ2C 
               
               
                 NR0379358 
                 B1 
                 c12c([C@H](CC)O)cncc1CCC2═O 
               
               
                 NR0044097 
                 B2 
                 C[C@]1(Cc2c(cc(c([n+]2)N)C(═O)[O−])CO1)C 
               
               
                 NR0047023 
                 B2 
                 C[C@@]1(CC2═C([C@H](CC(═O)N2)c2ccccc2OC)C(═O)C1)C 
               
               
                 NR0047653 
                 B2 
                 CCOC(═O)c1cc2c(nc1NC(═O)C)C[C@](OC2)(C)C 
               
               
                 NR0065044 
                 B2 
                 C[C@H]1CC(═C(C2=N[C@](Cc3c2cccc3)(C)C)C(═O)C1)[O−] 
               
               
                 NR0074832 
                 B2 
                 CCOC(═O)c1cc2c(nc1C)C[C@@](CC2═O)(C)C 
               
               
                 NR0075036 
                 B2 
                 Cc1c2c3ccccc3nc2c2c(n1C)C[C@@](CC2═O)(C)C 
               
               
                 NR0087381 
                 B2 
                 Cc1c2c(c(c(n1)OCC═C)C#N)C[C@](OC2)(C)C 
               
               
                 NR0093187 
                 B2 
                 CCOC(═O)c1cc2c(nc1N)C[C@](OC2)(C)C 
               
               
                 NR0099165 
                 B2 
                 CC(═C)COc1c(cc2c(n1)C[C@](OC2)(C)C)C#N 
               
               
                 NR0123554 
                 B2 
                 CC(═O)c1c2c(c(c3c1CCCN3)C(═O)C)NCCC2 
               
               
                 NR0124999 
                 B2 
                 CC1═C([C@@H](CC(═O)N1C)c1ccccc1)C(═O)OC 
               
               
                 NR0125000 
                 B2 
                 CC1═C([C@H](CC(═O)N1C)c1ccccc1)C(═O)OC 
               
               
                 NR0125215 
                 B2 
                 CCOC(═O)C1═C(N(C(=S)N[C@@H]1c1ccccc1)C)C 
               
               
                 NR0125216 
                 B2 
                 CCOC(═O)C1═C(N(C(=S)N[C@H]1c1ccccc1)C)C 
               
               
                 NR0129020 
                 B2 
                 CCC/N═C(/c1c(═O)c2ccccc2n(c1[O−])C)C 
               
               
                 NR0129021 
                 B2 
                 CC[C@@H](C)/N═C(\c1c(═O)c2ccccc2n(c1[O−])C)C 
               
               
                 NR0129022 
                 B2 
                 CC[C@H](C)/N═C(\c1c(═O)c2ccccc2n(c1[O−])C)C 
               
               
                 NR0131472 
                 B2 
                 C[C@]1(Cc2c(c(c3ccccc3[n+]2)NC)C(═O)C1)C 
               
               
                 NR0141474 
                 B2 
                 CC(═O)Nc1c2ccccc2nc2c1C(═O)C[C@@](C2)(C)C 
               
               
                 NR0213862 
                 B2 
                 C1(=NC(C(═O)N1)(C(C)C)C)c1cc(ccc1C(═O)OC)C 
               
               
                 NR0394059 
                 B2 
                 c12c(c(c(═O)n(c1cccc2)C)CC(═O)[C@H](C)C)OC 
               
               
                 NR0157773 
                 B3 
                 Cc1cc2c(c(c1CCO)C)C(═O)[C@@H]([C@H]2O)C 
               
               
                 NR0159002 
                 B3 
                 Cc1cc2c(c(c1CCO)C)C(═O)[C@@](C2)(C)CO 
               
               
                 NR0234310 
                 B3 
                 c12c(cc(c(c1C)CCO)CO)C[C@@H](C2═O)C 
               
               
                 NR0234958 
                 B3 
                 [C@]1(C(═O)c2c(C1)cc(c(c2C)CCO)C)(CO)C 
               
               
                 NR0245839 
                 B3 
                 c12c(C(=O)[C@]([C@H]1O)(C)C)c(c(cc2[C@@H](C)C)OC)C 
               
               
                 NR0266911 
                 B3 
                 c1(c(cc2c(c1C)C(═O)[C@@](C2)(C)CO)C)CCOC 
               
               
                 NR0277472 
                 B3 
                 c12c(cc(c(c1C)CCO)C)C[C@H](C2═O)C 
               
               
                 NR0278246 
                 B3 
                 c12c(C(═O)[C@@H]([C@@H]2O)C)cc(c(c1C)CCO)C 
               
               
                 NR0309630 
                 B3 
                 c12C(═O)[C@](Cc1cc(c(c2C)CCO)C)(O)C 
               
               
                 NR0319104 
                 B3 
                 c12c(cc(c(c1C)CC(═O)O)C)C[C@@H](C2═O)C 
               
               
                 NR0325443 
                 B3 
                 c12c([C@@H]([C@@H](C2═O)C)O)cc(c(c1C)CCO)C 
               
               
                 NR0340230 
                 B3 
                 c12c(C(═O)[C@H]([C@@H]2O)C)cc(c(c1C)CCO)C 
               
               
                 NR0351917 
                 B3 
                 c12c(cc(c(c1C)CO)C)C[C@H](C2═O)C 
               
               
                 NR0352723 
                 B3 
                 c12c(c(c3c(c2)C(=O)OCC3)C)C[C@]([C@H]1O)(CO)C 
               
               
                 NR0365273 
                 B3 
                 c12c(cc(c(c1C)CCO)C)COC2═O 
               
               
                 NR0377154 
                 B3 
                 c12c([C@H]([C@@H](C2═O)C)O)cc(c(c1C)CCO)C 
               
               
                 NR0382953 
                 B3 
                 [C@]12(c3c([C@]([C@H]1O)(C)C)ccc(c3C(═O)OC2)C)C 
               
               
                 NR0391441 
                 B3 
                 c12c([C@H]([C@](C1═O)(C)C)O)cc1c(c2C)CCOC1═O 
               
               
                 NR0395222 
                 B3 
                 c12C(═O)[C@@](Cc1cc(c(c2C)CCOC)C)(CO)C 
               
               
                 NR0396964 
                 B3 
                 c12c([C@H]([C@H](C2═O)C)O)cc(c(c1C)CCO)C 
               
               
                 NR0044830 
                 B4 
                 Cc1c2c(═O)cccc(c2c(n1C)C)OC 
               
               
                 NR0117406 
                 B4 
                 CCOC(═O)c1c(n(c2c1cccc2)C)C 
               
               
                 NR0125713 
                 B4 
                 CC1=Nc2ccccc2[C@@]1(C)C(═O)OC 
               
               
                 NR0125714 
                 B4 
                 CC1=Nc2ccccc2[C@]1(C)C(═O)OC 
               
               
                 NR0125718 
                 B4 
                 C[C@]1(c2ccccc2N═C1C(═O)OC)C 
               
               
                 NR0125722 
                 B4 
                 CCC1=Nc2ccccc2[C@@]1(C)C(═O)OC 
               
               
                 NR0125723 
                 B4 
                 CCC1=Nc2ccccc2[C@]1(C)C(═O)OC 
               
               
                 NR0125724 
                 B4 
                 CCOC(═O)[C@@]1(c2ccccc2N═C1C)C 
               
               
                 NR0125725 
                 B4 
                 CCOC(═O)[C@]1(c2ccccc2N═C1C)C 
               
               
                 NR0124251 
                 B5 
                 CC(═O)N(C)c1cccc(c1)N(C)C(═O)C 
               
               
                 NR0127793 
                 B5 
                 COc1ccc(c(c1)C(═O)CCCCC(═O)OC)OC 
               
               
                 NR0156680 
                 B5 
                 CC(═O)CC1═CC(═C(C(═O)C1)OC)OC 
               
               
                 NR0159258 
                 B5 
                 CC(═O)CCc1cc(c(c(c1)OC)OC)O 
               
               
                 NR0178126 
                 B5 
                 CC(═O)OCCc1ccc(c(c1)OC)O 
               
               
                 NR0231396 
                 B5 
                 c1(c(cc(cc1OC)CCNC(═O)C)OC)OC 
               
               
                 NR0275940 
                 B5 
                 c1(c(C[C@@H](C(═O)OC)CC)nccc1)C(═O)OC 
               
               
                 NR0286899 
                 B5 
                 n1(c(ccc1C═O)COC)CCCC(═O)OC 
               
               
                 NR0299464 
                 B5 
                 c1(c(c(ncc1COC(═O)C)C)O)COC 
               
               
                 NR0305718 
                 B5 
                 c1([C@@H](C(═O)C)OCC)cc(c(cc1)O)OC 
               
               
                 NR0319487 
                 B5 
                 c1(c(cc(cc1O)OC/C═C(\C)C)OC)C(═O)CCC 
               
               
                 NR0324098 
                 B5 
                 c1(C(═O)[C@@H](OCC)C)cc(c(cc1)O)OC 
               
               
                 NR0335556 
                 B5 
                 c1(c(C(═O)OC)cccn1)CC[C@H](C(═O)OC)C 
               
               
                 NR0343433 
                 B5 
                 c1(c(cc(cc1)OC)/C═C/C)OC(═O)/C(═C\C)C 
               
               
                 NR0355106 
                 B5 
                 c1(c(ccc(c1)CC(═O)OCC)OC)OC 
               
               
                 NR0225693 
                 B6 
                 c12c(c(cc(c2)C(═O)C)[C@H](/C═C(\C)C)O)O[C@@](CC1═O) 
               
               
                   
                   
                 (C)C 
               
               
                 NR0242527 
                 B6 
                 c12c(c(cc(c1CC[C@](O2)(C)C)O)OC)C(═O)[C@@H](C)C 
               
               
                 NR0244322 
                 B6 
                 c1(c2c(c(c(c1O)C/C═C(\C)C)OC)C═C[C@@](O2)(C)C)C(═O)C 
               
               
                 NR0257265 
                 B6 
                 c1(c(c2c(cc1O)O[C@@](C═C2)(C)C)OC)C(═O)[C@H](C)C 
               
               
                 NR0282312 
                 B6 
                 c12c(c(c(c(c1O)C(═O)C)OC)C/C═C(\C)C)O[C@H](C2)[C@@](O) 
               
               
                   
                   
                 (C)C 
               
               
                 NR0296302 
                 B6 
                 c12c(c(c(c(c1)OC)C(═O)[C@@H](CC)C)O)CC[C@](O2)(C)C 
               
               
                 NR0316888 
                 B6 
                 c12c(cc(o2)[C@](O)(C)C)cc(cc1C[C@@H]([C@](O)(C)C)O)C 
               
               
                   
                   
                 (═O)C 
               
               
                 NR0340597 
                 B6 
                 c12c(cc(cc1cc(o2)[C@](O)(C)C)C(═O)C)C(═O)C[C@@H](C)C 
               
               
                 NR0350774 
                 B6 
                 c12c(c(c(cc1O[C@@]([C@@H]([C@H]2OCC)O)(C)C)OC)C(═O) 
               
               
                   
                   
                 C)OC 
               
               
                 NR0356116 
                 B6 
                 c1(c2c(c(cc1O)O)CC[C@](O2)(C)C)C(═O)[C@H](C)C 
               
               
                 NR0360908 
                 B6 
                 c1(c(c2c(cc1OC)O[C@@](C═C2)(C)C)O)C(═O)[C@@H](C)C 
               
               
                 NR0372696 
                 B6 
                 c12c(cc(cc1cc(o2)[C@@](O)(C)C)C(═O)C)C(═O)/C═C(/C)C 
               
               
                 NR0381679 
                 B6 
                 c1(c(c2c(cc1OC)O[C@](CC2)(C)C)O)C(═O)[C@@H](C)C 
               
               
                 NR0389026 
                 B6 
                 c12c(c(c(c(c1)O)C(═O)[C@@H](CC)C)O)CC[C@](O2)(C)C 
               
               
                 NR0397278 
                 B6 
                 c12c(C(=O)[C@]([C@H]1OC(=O)C)(C)C)c(c(cc2[C@H](C)C) 
               
               
                   
                   
                 OC)C 
               
               
                 NR0044159 
                 B7.1 
                 C[C@@]1(CC(═O)/C(═C/c2ccco2)CO1)C 
               
               
                 NR0118708 
                 B7.1 
                 COc1ccc(c2c1CCC2═O)OC 
               
               
                 NR0137650 
                 B7.1 
                 COc1cc2c(cc1OC)C(═O)[C@@H](C2)CO 
               
               
                 NR0137651 
                 B7.1 
                 COc1cc2c(cc1OC)C(═O)[C@H](C2)CO 
               
               
                 NR0137653 
                 B7.1 
                 COc1ccc(c2c1C[C@H](C2═O)CO)OC 
               
               
                 NR0157732 
                 B7.1 
                 C[C@@H]1c2cncc(c2C[C@H]1O)C(═O)OC 
               
               
                 NR0312780 
                 B7.1 
                 n12[C@H](C(═O)OCc1ccc2C═O)[C@@H](C)C 
               
               
                 NR0324180 
                 B7.1 
                 c12c(OC(═C(\C)C)\C1═O)ccc(c2)[C@@H](O)C 
               
               
                 NR0387543 
                 B7.1 
                 c1(C(═O)OCC)c(OC)cccc1OC 
               
               
                 NR0404007 
                 B7.1 
                 c12c([C@@H]([C@@H](C2)O)C)cncc1C(═O)OC 
               
               
                 NR0028506 
                 B7.2 
                 CCc1c(cc(c2c1O[C@@H](CC2═O)C)OC)O 
               
               
                 NR0065095 
                 B7.2 
                 CC(═O)CC(═O)c1ccc2c(c1)OCCO2 
               
               
                 NR0155221 
                 B7.2 
                 C[C@]1(CC(═O)c2c(cc(cc2OC)OC)O1)C 
               
               
                 NR0242262 
                 B7.2 
                 c1(c(c(cc2c1CCO2)OC)C(═O)CCC)O 
               
               
                 NR0267636 
                 B7.2 
                 c12c(c(ccc1O[C@](C═C2)(C)C)C(═O)C)OC 
               
               
                 NR0275465 
                 B7.2 
                 [C@@]1(Oc2c(C(═O)C1)cc(cc2)C(═O)C)(CO)C 
               
               
                 NR0291663 
                 B7.2 
                 c12c(cc(cc1OC)OC)O[C@@H](CC2═O)CC 
               
               
                 NR0372120 
                 B7.2 
                 C1(═O)c2c(cc(cc2OC)OC)C[C@H](O1)C 
               
               
                 NR0395063 
                 B7.2 
                 c12c(c(cc(c1)OC)OC)C(═O)C[C@@H](O2)C 
               
               
                 NR0028758 
                 B7.3 
                 C[C@H]1Cc2cc(cc(c2C(═O)O1)OC)O 
               
               
                 NR0044299 
                 B7.3 
                 Cc1c2c(c(cn1)CO)CO[C@](O2)(C)C 
               
               
                 NR0125455 
                 B7.3 
                 CC(═O)N1CCc2cc(c(cc2C1)OC)O 
               
               
                 NR0143343 
                 B7.3 
                 C[C@H]1CC(═O)c2c(cccc2OC)O1 
               
               
                 NR0228317 
                 B7.3 
                 c12c(c(cc(c1)OC)C)c(═O)cc(o2)C 
               
               
                 NR0260410 
                 B7.3 
                 c1([C@@](OC)(C)C)oc2c(c1)cc(c(c2)C)O 
               
               
                 NR0265991 
                 B7.3 
                 c12c(O[C@](C[C@@H]1O)(C)C)ccc(c2)C(=O)C 
               
               
                 NR0330248 
                 B7.3 
                 c12c(O[C@@](CC1═O)(C)C)ccc(c2)OC 
               
               
                 NR0347291 
                 B7.3 
                 c1(cc2c(O[C@@](C═C2)(C)C)cc1C)C(═O)C 
               
               
                 NR0347606 
                 B7.3 
                 C12═CO[C@H](CC1═C(C(═O)C═C2OC)C)C 
               
               
                 NR0036692 
                 B8 
                 Cc1coc2c1C(═O)[C@H]1[C@@](O1)(CCC═C(C2)C)C 
               
               
                 NR0068326 
                 B8 
                 Cc1c(ccc2c1oc(═O)c1c2CCC1)OC 
               
               
                 NR0076085 
                 B8 
                 Cc1cc(c2c(c1)oc(═O)c1c2CCCC1)O 
               
               
                 NR0143400 
                 B8 
                 Cc1coc2c1C(═O)C1═C(CC═C[C@@]1(C2)C)C 
               
               
                 NR0156325 
                 B8 
                 C[C@]1(CCC2═C(O1)C(═O)c1ccccc1C2═O)C 
               
               
                 NR0158423 
                 B8 
                 Cc1coc2c1C(═O)[C@@H]1[C@](O1)(CCC═C(C2)C)C 
               
               
                 NR0158847 
                 B8 
                 Cc1c2c(cc3c1C(═O)CC3)C(═O)OCC2 
               
               
                 NR0160396 
                 B8 
                 Cc1coc2c1C(═O)C1═C([C@H]3C[C@H]3[C@@]1(C2)C)C 
               
               
                 NR0215412 
                 B8 
                 C12═C(C3C(C1(Cc1c(C2═O)c(co1)C)C)C3)C 
               
               
                 NR0231176 
                 B8 
                 c12c(cc3c(c1O)occ3C)C(═O)C[C@H](C2)C 
               
               
                 NR0261866 
                 B8 
                 c12c3c(cc(c1CC[C@H](C2═O)C)CO)occ3C 
               
               
                 NR0281627 
                 B8 
                 [C@]12([C@@H](O1)C(═O)c1c(occ1C)CC(═CCC2)C)C 
               
               
                 NR0289665 
                 B8 
                 [C@]12(C(═C(CC═C2)C)C(═O)c2c(C1)occ2C)C 
               
               
                 NR0296403 
                 B8 
                 c12c(c3c(c(c1occ2C)O)CCC[C@@H]3C)C=O 
               
               
                 NR0318270 
                 B8 
                 c12c(cc3c(c1OC)occ3C)[C@H](C[C@@H](C2═O)C)C 
               
               
                 NR0328580 
                 B8 
                 [C@@]12(c3c(C(═O)C═C([C@@H]1CCC2)C)c(co3)C)C 
               
               
                 NR0353785 
                 B8 
                 C12═C(C(═O)c3c(C1═O)cccc3)OC[C@@](C2)(C)C 
               
               
                 NR0381963 
                 B8 
                 c12c(c3c(cc2occ1C(═O)C)C(═O)CC[C@H]3C)C 
               
               
                 NR0400624 
                 B8 
                 c12c(c(c3c(c1C═O)[C@H](CCC3)C)OC)occ2C 
               
               
                 NR0045455 
                 B9 
                 C[C@H]1[C@H](OC(═O)[C@](C1═O)(C)C)c1ccc(c(c1)OC)OC 
               
               
                 NR0045457 
                 B9 
                 C[C@H]1[C@@H](OC(═O)[C@](C1═O)(C)C)c1ccc(c(c1)OC)OC 
               
               
                 NR0045458 
                 B9 
                 C[C@@H]1[C@@H](OC(═O)[C@](C1═O)(C)C)c1ccc(c(c1)OC) 
               
               
                   
                   
                 OC 
               
               
                 NR0122269 
                 B9 
                 CCOC(═O)[C@@](C)(C)[C@@]1(CCC(═O)O1)c1ccc(cc1)OC 
               
               
                 NR0122270 
                 B9 
                 CCOC(═O)[C@@](C)(C)[C@]1(CCC(═O)O1)c1ccc(cc1)OC 
               
               
                 NR0261888 
                 B9 
                 c1(c(cc(cc1)C)OC(═O)[C@H](C)C)C(═C)COC(═O)C 
               
               
                 NR0368072 
                 B9 
                 C(═O)(Oc1c(cc([C@H](OC(═O)[C@@H](C)C)C═C)cc1)OC) 
               
               
                   
                   
                 [C@H](C)C 
               
               
                 NR0380649 
                 B9 
                 c1(/C(═C\OC(═O)[C@@H](C)C)COC(═O)[C@H](C)C)c(cc(cc1) 
               
               
                   
                   
                 C)O 
               
               
                 NR0237534 
                 B10 
                 [C@]1(c2c(c(═O)c(c(o2)OC)C)C)([C@@H](C(═CC(═C1)C)C)/C 
               
               
                   
                   
                 (═C/C(═O)C)C)C 
               
               
                 NR0290847 
                 B10 
                 [C@]1(c2c(c(═O)c(c(o2)OC)C)C)([C@@H](C(═CC(═C1)C)C)/C 
               
               
                   
                   
                 (═C/[C@@H](C(═O)CC)C)C)C 
               
               
                 NR0389247 
                 B10 
                 [C@@]1(c2c(c(═O)c(c(o2)OC)C)C)([C@H](C(═CC(═C1)C)C)/C 
               
               
                   
                   
                 (═C/CC)C)C 
               
               
                 NR0389671 
                 B10 
                 [C@@]1(c2c(c(═O)c(c(o2)OC)C)C)([C@H](C(═CC(═C1)C)C)/C 
               
               
                   
                   
                 (═C/[C@H](C(═O)CC)C)C)C 
               
               
                 NR0397992 
                 B10 
                 [C@@]1(c2c(c(═O)c(c(o2)OC)C)C)([C@H](C(═CC(═C1)C)C)/C 
               
               
                   
                   
                 (═C/[C@@H](C(═O)CC)C)C)C 
               
               
                 NR0013536 
                 B11 
                 Cc1cc(c(c2c1CC[C@@H]1[C@@H]2OC(═O)[C@H]1C)C)O 
               
               
                 NR0063708 
                 B11 
                 CCc1cc(═O)oc2c1c(cc1c2CC[C@@](O1)(C)C)OC 
               
               
                 NR0075929 
                 B11 
                 Cc1c(c(═O)oc2c1c(cc1c2CC[C@@](O1)(C)C)O)C 
               
               
                 NR0078805 
                 B11 
                 CCCc1cc(═O)oc2c1cc1c(c2C)O[C@](CC1═O)(C)C 
               
               
                 NR0081990 
                 B11 
                 Cc1c2c(cc3c1O[C@](C[C@H]3O)(C)C)c1c(c(═O)o2)CCCC1 
               
               
                 NR0089767 
                 B11 
                 Cc1c2c(cc3c1O[C@](C[C@@H]3O)(C)C)c1c(c(═O)o2)CCCC1 
               
               
                 NR0155272 
                 B11 
                 Cc1cc(c(c2c1CC[C@@H]1[C@H]2OC(═O)[C@H]1C)C)O 
               
               
                 NR0155398 
                 B11 
                 Cc1cc(c(c2c1CC[C@@H]1[C@H]2OC(═O)[C@H]1C)C)OC 
               
               
                 NR0163179 
                 B11 
                 Cc1coc2c1C(═O)[C@H]1[C@@H](C[C@H](C═C1C2)OC)C 
               
               
                 NR0263142 
                 B11 
                 c12c3c(C(═O)C(═C(\C)C)/O3)ccc1C[C@H](O[C@@H]2O)C 
               
               
                 NR0269407 
                 B11 
                 c12c3c(ccc1c(═O)c(c(o2)C)C)C[C@H](O[C@@H]3O)C 
               
               
                 NR0292905 
                 B11 
                 c12c3c(c(═O)c(c(o3)C)C)ccc1C[C@@](OC2)(O)C 
               
               
                 NR0296386 
                 B11 
                 [C@H]12c3c(C(═O)C═C([C@@H]1[C@H](C[C@@H]2C)OC)C) 
               
               
                   
                   
                 c(co3)C 
               
               
                 NR0296705 
                 B11 
                 c12c3c(C(═O)C(═C(\C)C)/O3)ccc1C[C@H](O[C@@H]2OC)C 
               
               
                 NR0315704 
                 B11 
                 c12c3c(C(═O)[C@@H](O3)[C@H](C)C)ccc1C[C@H](O[C@@H] 
               
               
                   
                   
                 2OC)C 
               
               
                 NR0329981 
                 B11 
                 [C@@H]12[C@@](Oc3c(C1)c(c(cc3)C(═O)C)O)(OC[C@@H] 
               
               
                   
                   
                 2C)C 
               
               
                 NR0043967 
                 B12.1 
                 COc1cc2c(cc1OC)[C@]1(CCCC1)C(═O)OC2 
               
               
                 NR0044680 
                 B12.1 
                 CC[C@]1([C@H](O1)c1ccc(cc1)OC)C(═O)OCC 
               
               
                 NR0044683 
                 B12.1 
                 CC[C@@]1([C@@H](O1)c1ccc(cc1)OC)C(═O)OCC 
               
               
                 NR0045428 
                 B12.1 
                 CCc1cc2c(c(c(═O)oc2cc1OC)CC)C 
               
               
                 NR0051562 
                 B12.1 
                 CCCc1c(c2ccc(cc2oc1═O)OCCC)C 
               
               
                 NR0067011 
                 B12.1 
                 CCCc1c(c2ccc(cc2oc1═O)OC)C 
               
               
                 NR0086340 
                 B12.1 
                 Cc1cccc2c1nc(c(c2O)CCC(═O)C)C 
               
               
                 NR0118415 
                 B12.1 
                 C[C@@]1(CCc2cc(ccc2C1═O)OC)C(═O)OC 
               
               
                 NR0127969 
                 B12.1 
                 COc1ccc2c(c1)C[C@]1(C2═O)CCC(═O)CC1 
               
               
                 NR0250065 
                 B12.1 
                 c1(c2c(c(cc1OC)C)oc(═O)c(c2)C)[C@@H](C)C 
               
               
                 NR0261537 
                 B12.1 
                 [C@]1([C@@H](O1)C)(/C═C(\c1cc(c(c(═O)o1)C)OC)C)C 
               
               
                 NR0300999 
                 B12.1 
                 O1c2c(C[C@H]1[C@@](O)(C)C)cc(cc2OC)C═O 
               
               
                 NR0306870 
                 B12.1 
                 c12c(cc(cc2)OCC)oc(═O)c(c1C)C 
               
               
                 NR0308654 
                 B12.1 
                 c12c(c(cc(c1[C@@H](C)C)O)C)oc(═O)c(c2)C 
               
               
                 NR0327564 
                 B12.1 
                 c12c(cc(c(c2)C)[C@H](CCC(═O)C)O)occ1C 
               
               
                 NR0339112 
                 B12.1 
                 c12c(C[C@H](O2)[C@@](O)(C)C)cc(cc1OC)C(═O)OC 
               
               
                 NR0354553 
                 B12.1 
                 c12c(cc(c(c2)C)C(═O)CCC(═O)C)occ1C 
               
               
                 NR0399939 
                 B12.1 
                 [C@]1([C@H](O1)C)(/C═C(\c1cc(c(c(═O)o1)C)OC)C)C 
               
               
                 NR0404162 
                 B12.1 
                 c1(c2c(cc(c1C(═O)C)C)cccc2OC)OC 
               
               
                 NR0019926 
                 B12.2 
                 C[C@@](C)([C@H](Cc1c(ccc2c1oc(═O)cc2)OC)O)OC 
               
               
                 NR0043278 
                 B12.2 
                 C/C═C/C(═O)N1c2ccc(cc2C(═C[C@ @] 1(C)C)C)OC 
               
               
                 NR0064477 
                 B12.2 
                 CCOc1ccc2c(c1)c(c(c(n2)C)CCC(═O)C)O 
               
               
                 NR0066854 
                 B12.2 
                 Cc1ccc2c(c1)[C@H](C[C@H](N2C(═O)C)C)OC(═O)C 
               
               
                 NR0077406 
                 B12.2 
                 CCOC(═O)/C═C\1c2cc(c(cc2C[C@@](N1)(C)C)OC)OC 
               
               
                 NR0134734 
                 B12.2 
                 CC(═O)CCN1Cc2cc(c(cc2[C@H](C1)O)OC)OC 
               
               
                 NR0143877 
                 B12.2 
                 CCOC(═O)c1c2cc(ccc2oc1[C@](C)(C)C)O 
               
               
                 NR0144121 
                 B12.2 
                 CCOC(═O)c1c2cc(ccc2oc1[C@](C)(C)C)OC 
               
               
                 NR0146981 
                 B12.2 
                 CC[NH+](CCO)Cc1cc(═O)oc2c1cc(c(c2)C)Cl 
               
               
                 NR0146982 
                 B12.2 
                 Cc1cc2c(cc1Cl)c(cc(═O)o2)C[NH+](C)CCO 
               
               
                 NR0244708 
                 B12.2 
                 [C@H]1(c2c([C@H](CC1═O)C)cc(c(c2)C)OC(═O)C)[C@@H](C) 
               
               
                   
                   
                 C 
               
               
                 NR0332520 
                 B12.2 
                 c1(c2c(c(cc1C)OC)C═C[C@@](O2)(C)C)C(═O)OC 
               
               
                 NR0368343 
                 B12.2 
                 c12c(c(c(c(c1)OC)C/C═C(\C)C)O)c(═O)cc(o2)C 
               
               
                 NR0385361 
                 B12.2 
                 c12c(c(c(c(c1)OC)C(═O)OC)C)C═C[C@@](O2)(C)C 
               
               
                 NR0134737 
                 B12.3 
                 COc1ccc2c(c1O)CN1CCC(═O)C[C@H]1C2 
               
               
                 NR0134740 
                 B12.3 
                 COc1cc2c(cc1O)CN1CCC(═O)C[C@@H]1C2 
               
               
                 NR0134743 
                 B12.3 
                 COc1cc2c(cc1O)C[C@H]1CC(═O)CCN1C2 
               
               
                 NR0368062 
                 B12.3 
                 c12c(O[C@@](C(═O)CC[C@H]1C)(C)C)cc(c(c2)O)C 
               
               
                 NR0021218 
                 B13 
                 Cc1coc2c1C(═O)C[C@@H](C[C@H](C═C(C2)C)OC)C 
               
               
                 NR0021220 
                 B13 
                 Cc1coc2c1C(═O)C[C@H](C[C@H](C═C(C2)C)OC)C 
               
               
                 NR0021221 
                 B13 
                 Cc1coc2c1C(═O)C[C@H](C[C@@H](C═C(C2)C)OC)C 
               
               
                 NR0159429 
                 B13 
                 Cc1coc2c1C(═O)C═C(CCC═C(C2)C)C 
               
               
                 NR0228234 
                 B13 
                 c12c(c(co1)C)CC═C(C(═O)OC)CCC═C(C2)C 
               
               
                 NR0235600 
                 B13 
                 c12c(CC(═CCC[C@@H](C(═O)C2)C)C)occ1C 
               
               
                 NR0258297 
                 B13 
                 C1(═C(c2cocc2)CC[C@@H]1C)C(═O)/C═C(\C)C 
               
               
                 NR0258982 
                 B13 
                 c12c(c(co1)C)CC═C(C(═O)OC)CCC═C(C2)C 
               
               
                 NR0295319 
                 B13 
                 c1(C2═C(CC[C@H]2C)C(═O)C)c(cco1)[C@H](C)C 
               
               
                 NR0298160 
                 B13 
                 c12c(CC(═C[C@H](C[C@@H](CC2═O)C)OC)C)occ1C 
               
               
                 NR0300156 
                 B13 
                 c12c(CC(═C[C@@H](C[C@H](CC2═O)C)OC)C)occ1C 
               
               
                 NR0340209 
                 B13 
                 c1(C2═C(CC[C@H]2C(═O)C)C)c(cco1)[C@H](C)C 
               
               
                 NR0013897 
                 B14 
                 Cc1cc2c(cc1O)[C@]1(CCC(═O)[C@@]([C@@H]1CC2═O)(C)C) 
               
               
                   
                   
                 C 
               
               
                 NR0020634 
                 B14 
                 Cc1cc2c(cc1O)[C@]1(CCC(═O)[C@@]([C@H]1CC2═O)(C)C)C 
               
               
                 NR0043051 
                 B14 
                 C/C(═C\COc1cc2c(cc1Cl)c1c(c(═O)o2)CCCC1)C 
               
               
                 NR0160334 
                 B14 
                 C/C═C\C(═O)OCCc1c(cc2c(c1C)C(═O)[C@H](C2)C)C 
               
               
                 NR0230964 
                 B14 
                 [C@]12(c3c(C(═O)C[C@H]1[C@](C(═O)CC2)(C)C)cc(c(c3)OC) 
               
               
                   
                   
                 OC)C 
               
               
                 NR0233161 
                 B14 
                 [C@]1(c2c(cc3c(c(═O)c2)cc(c(c3OC)OC)[C@@H](C)C)C═C 
               
               
                   
                   
                 [C@H]1O)(C)C 
               
               
                 NR0238967 
                 B14 
                 c1(═O)oc2c(C/C═C(\C)C)c(ccc2cc1[C@](C═C)(C)C)OC 
               
               
                 NR0271750 
                 B14 
                 c12c3c(c(c(cc3)O)C)CCc1c(c(cc2[C@H](OCC)C)OC)C 
               
               
                 NR0296309 
                 B14 
                 C12═Cc3c(C(═O)C[C@H]1[C@](CC[C@H]2O)(C)C)cc(c(c3)OC) 
               
               
                   
                   
                 C 
               
               
                 NR0300215 
                 B14 
                 c12c([C@@H]([C@@H]([C@@](C2═O)(C)C)O)C)cc2c(c1O)c(cc 
               
               
                   
                   
                 (c2)OC)C 
               
               
                 NR0306136 
                 B14 
                 c1(c2c(c(c3c1[C@H](CCC3)C)OC)occ2C)CC(═O)/C(═C\C)C 
               
               
                 NR0321845 
                 B14 
                 [C@@H]12[C@@](c3c(C(═O)C2)cc(c(c3)C)O)(CCC(═O)[C@@] 
               
               
                   
                   
                 1(C)C)C 
               
               
                 NR0324353 
                 B14 
                 c12c(cc(c(c1C)CCOC(═O)/C═C\C)C)C[C@H](C2═O)C 
               
               
                 NR0325151 
                 B14 
                 c12c3c(c(cc2ccc(c1C═C(O3)C(═O)[C@@H](C)C)C)[C@H](C)C) 
               
               
                   
                   
                 O 
               
               
                 NR0358201 
                 B14 
                 C12═CC(═O)c3c([C@]1(CC[C@@H]([C@@]2(C)C)O)C)cc(c(c3) 
               
               
                   
                   
                 C)O 
               
               
                 NR0358588 
                 B14 
                 c12c3c(c(c(c1C(═O)[C@H]([C@@H](O2)C)C)O)C/C═C(/C)C)OC 
               
               
                   
                   
                 (═O)C[C@@H]3CCC 
               
               
                 NR0359810 
                 B14 
                 c12c3c(c(c(c1C(═O)[C@@H]([C@H](O2)C)C)O)C/C═C(/C)C)OC 
               
               
                   
                   
                 (═O)C[C@H]3CCC 
               
               
                 NR0365939 
                 B14 
                 [C@]1([C@H]2C(═CC(═O)[C@@H]1O)c1c(C(═O)C2)cc(c(c1) 
               
               
                   
                   
                 OC)C)(C)C 
               
               
                 NR0368390 
                 B14 
                 c12c(c3c(c(c2O)C/C═C(/C)C)OC(═O)C[C@H]3CCC)O[C@H]( 
               
               
                   
                   
                 [C@@H](C1═O)C)C 
               
               
                 NR0373534 
                 B14 
                 c12C(═O)[C@@]([C@@H]([C@@H](c1cc1c(c2O)c(cc(c1)OC)C) 
               
               
                   
                   
                 C)O)(C)C 
               
               
                 NR0224764 
                 B15 
                 [C@]12([C@H](CC(═O)C═C1C)C)CC(═O)CC2 
               
               
                 NR0268737 
                 B15 
                 [C@@]12(C(═CC(═O)C(═C2)OC)C═C(C(═O)C1)[C@@H](C)C) 
               
               
                   
                   
                 C 
               
               
                 NR0272576 
                 B15 
                 C12═C(C(═O)C[C@@H]1[C@H](CC(═O)C(═C2)[C@@H](C)C) 
               
               
                   
                   
                 C)C 
               
               
                 NR0313650 
                 B15 
                 [C@]12(C(═C([C@@H]3C(═C1)C(═O)[C@](C3)(C)C)C)C(═O) 
               
               
                   
                   
                 OC2)C 
               
               
                 NR0316049 
                 B15 
                 [C@@]12([C@@H](CC(═C2)C(═O)C)CCC(═O)[C@H]1C)C 
               
               
                 NR0324640 
                 B15 
                 C12═C(C(═O)C═C(C(═C)O2)C(═C)C)CCC[C@@H]1C 
               
               
                 NR0330884 
                 B15 
                 [C@]12(C(═C(CCC1═O)C)[C@@H]1[C@@H](C═C2)[C@@H] 
               
               
                   
                   
                 (C(═O)O1)C)C 
               
               
                 NR0330887 
                 B15 
                 [C@@]12(C(═CC(═O)C[C@H]1C)C)CCC(═O)C2 
               
               
                 NR0333649 
                 B15 
                 [C@]12(C(═C([C@@H]3C(═C1)[C@H]([C@](C3)(C)C)O)C)C 
               
               
                   
                   
                 (═O)OC2)C 
               
               
                 NR0347374 
                 B15 
                 C12═C(C(═O)C═C(OC1═C)C(═C)C)CCC[C@@H]2C 
               
               
                 NR0349993 
                 B15 
                 [C@@]1(C(═O)C2═COC(═C(C2═CC1═O)C)C)(CC)C 
               
               
                 NR0353731 
                 B15 
                 C12═C(C(═O)C(═C[C@@]1(CC(═O)C(═C2)[C@@H](C)C)C) 
               
               
                   
                   
                 OC)C 
               
               
                 NR0386491 
                 B15 
                 C12═C3[C@](C═CC(═O)[C@@H]3C)(CC[C@H]2[C@@H](C 
               
               
                   
                   
                 (═O)O1)C)C 
               
               
                   
               
            
           
         
       
     
     
       
         
           
               
             
               
                 TABLE B.1 
               
               
                   
               
               
                 Image of 6 conserved cores of several compounds in Table B 
               
               
                   
               
             
            
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
            
           
         
       
     
     
       
         
           
               
             
               
                 TABLE B.2 
               
             
            
               
                   
               
               
                 2 Structures of conserved cores of several groups of compounds in Table B 
               
            
           
           
               
               
            
               
                 Group  
                 Core Structure 
               
               
                   
               
               
                 B1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B4 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B5 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B6 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B7.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B7.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B7.3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B8 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B9 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B10 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B11 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B12.1 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B12.2 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B12.3 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B13 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B14 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 B15 
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
            
           
         
       
     
     The compounds may be used alone or in combination with other agents. The compounds of the disclosure may be combined with additional active agent(s), insecticide(s) and the like in traps to reduce the presence of amount of an insect in the environment. For example, compounds of the disclosure may be used in combination with insect traps (e.g., tape, combustibles, electric traps). 
     In another embodiment, the compounds may be formulated for application to the skin, clothing, bednets, house walls, curtains or other material. 
     For example, the compounds of the disclosure may be used as repellents or in compositions comprising said repellent compounds and the use of such repellent compounds and compositions in controlling insects. 
     Liquid formulations may be aqueous-based or non-aqueous (e.g., organic solvents), or combinations thereof, and may be employed as lotions, foams, gels, suspensions, emulsions, microemulsions or emulsifiable concentrates or the like. The formulations may be designed to be slowly release from a patch, canister, emanator or fan-based devices. 
     The compositions may comprise various combinations of compounds as well as varying concentrations of the compound depending upon the insect to be repelled, the type of surface that the composition will be applied to, or the type of emanator to be used. Typically, the active ingredient compound of the disclosure will be present in the composition in a concentration of at least about 0.0001% by weight and may be 10, 50, 99 or 100% by weight of the total composition. The repellent carrier may be from 0.1% to 99.9999% by weight of the total composition. The dry formulations will have from about 0.0001-95% by weight of the pesticide while the liquid formulations will generally have from about 0.0001-60% by weight of the solids in the liquid phase. 
     As mentioned above, the compositions may be formulated for administration to a subject. Such formulations are typically administered to a subject&#39;s skin. The composition may also be formulated for administration to garments, belts, collars, or other articles worn or used by the subject from whom insects are to be repelled. The formulation may be applied to bedding, netting, screens, camping gear and the like. It will be recognized that the application of the compositions and compounds of the disclosure do not only include human subjects, but include canines, equines, bovines and other animals subject to biting insects. For topical application, the formulation may take the form of a spray formulation, powder or a lotion formulation. 
     The compounds according to the disclosure may be employed alone or in mixtures with one another and/or with such solid and/or liquid dispersible carrier vehicles. 
     In other aspects, provided is a method of repelling an insect, comprising dispensing the insect repellent compositions described herein to expose insects to the composition, thereby repelling the insects. 
     Compositions of Pesticidal Repellents Pesticide 
     In other embodiments, the compound identified as a spatial repellent and/or pesticide according to the methods and systems described herein are selected from Table C or Table CII. In other aspects, provided are compositions of spatial repellents and/or pesticides, which comprise one or more, two or more, or three or more compounds selected from Table C or Table CII below. 
     In some embodiments, the compounds identified have a core structure selected from the groups of Table C.1 and are conserved in the structure of compounds selected from Table C. 
     
       
         
           
               
               
             
               
                 TABLE C 
               
               
                   
               
               
                 Com- 
                   
               
               
                 pound ID 
                 SMILES 
               
               
                   
               
             
            
               
                 RNat6 
                 C[C@]12CC[C@](C[C@H]1C1═CC(═O)[C@H]3[C@]4(CC[C@@H]([C@]([C@H]4 
               
               
                   
                 CC[C@]3([C@@]1(CC2)C)C)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O 
               
               
                   
                 1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)(C)C(═O) 
               
               
                   
                 [O−] 
               
               
                 RNat9 
                 C[C@]12CC[C@](C[C@H]1C1═CC(═O)[C@H]3[C@]4(CC[C@@H]([C@@]( 
               
               
                   
                 [C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(═O)[O−] 
               
               
                 RNat10 
                 CC(═O)O[C@H]1CC[C@]2([C@H]([C@]1(C)C)CC[C@@]1([C@@H]2C(═O)C═C2 
               
               
                   
                 [C@]1(CC[C@@]1([C@H]2C[C@@](CC1)(C)C(═O)[O−])C)C)C)C 
               
               
                 RNat11 
                 C/C(═C\[C@H]1[C@H]([C@@]1(C)C)C(═O)NCc1ccccn1)C 
               
               
                 RNat12 
                 [C@H]12[C@@H](OC(═O)C2═C)C═C([C@H](CC═C(C[C@H]1OC(═O)/C(═C/C) 
               
               
                   
                 COC(═O)C)CO)O)C 
               
               
                 RNat13 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H] 
               
               
                   
                 (CC1)OC(═O)CCCCCCC/C═C\CCCCCC)(C)C)C)[C@H]1[C@@](CC3)(CC[C@] 
               
               
                   
                 (C1)(C)C)C)C)C 
               
               
                 RNat14 
                 C[C@H](CCC[C@H](C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC═C 
               
               
                   
                 2[C@@]1(CC[C@@H](C2)OC(═O)COc1ccc2c(c1)oc(═O)c1c2CCCC1)C)C 
               
               
                 RNat16 
                 C[C@]12CC[C@](C[C@H]1C1═CC(═O)[C@@H]3[C@]4(CC[C@@H]([C@] 
               
               
                   
                 ([C@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(═O)[O−] 
               
               
                 RNat17 
                 C[C@]12CC[C@](C[C@H]1C1═CC(═O)[C@H]3[C@]4(CC[C@@H]([C@]([C@H]4 
               
               
                   
                 CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(═O)[O−] 
               
               
                 RNat18 
                 [C@@H]1([C@]([C@H]1/C═C(/C(═O)O)C)(C)C)C[C@@H](C(═C)[C@H](C1═C[C 
               
               
                   
                 @@H](CC1═O)C)OC(═O)C)OC(═O)c1ccccc1 
               
               
                 RNat19 
                 CC1═C(C(═O)C[C@H]1OC(═O)[C@H]1[C@@H]([C@]1(C)C)/C═C(\C)C)C/C═C/ 
               
               
                   
                 C=C 
               
               
                 RNat20 
                 C[C@]12CC[C@](C[C@H]1C1═CC(═O)[C@H]3[C@]4(CC[C@@H]([C@]([C@H]4 
               
               
                   
                 CC[C@]3([C@@]1(CC2)C)C)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1) 
               
               
                   
                 CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C)C(═O) 
               
               
                   
                 [O−] 
               
               
                 RNat22 
                 [C@]12([C@@H]([C@@]([C@H]([C@H](C2)O)O)(C)C)CC═C([C@H]1CC/C(═C/C 
               
               
                   
                 OC(═O)C)C)C)C 
               
               
                 RNat23 
                 [C@@]12([C@]3([C@H]([C@@]4([C@H](CC3)[C@]([C@H](CC4)O[C@H]3[C@ 
               
               
                   
                 H]([C@@H]([C@H]([C@@H](O3)C(═O)O)O)O)O[C@H]3[C@H]([C@@H]([C@H] 
               
               
                   
                 ([C@@H](O3)O)O)O)C(═O)O)(C)C)C)C(═O)C═C1[C@H]1[C@@](CC2)(CC[C@@] 
               
               
                   
                 (C1)(C(═O)O)C)C)C)C 
               
               
                 RNat24 
                 CCOC(═O)[C@@H]1[C@@H]([C@@]1(C)C)/C═C(\C)C 
               
               
                 RNat25 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H](CC1) 
               
               
                   
                 O)(C)C)C)[C@H]1[C@](CC3)(C(═O)OC)CC[C@](C1)(C)C)C)C 
               
               
                 RNat26 
                 [C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@]([C@H]([C@@H](C4)O) 
               
               
                   
                 O)(C)C)C)C(═O)C═C1[C@H]1[C@](CC2)(C(═O)OC)CC[C@](C1)(C)C)C)C 
               
               
                 RNat27 
                 [C@@H]1([C@]([C@@H]1/C═C(\C)C)(C)C)C(═O)O[C@@H]1C(═C(C(═O)C1)C/ 
               
               
                   
                 C═C\C)C 
               
               
                 RNat28 
                 [C@@H]1([C@]([C@@H]1/C═C(/C)C)(C)C)C(═O)O[C@@H]1C(═C(C(═O)C1)C/ 
               
               
                   
                 C═C\CC)C 
               
               
                 RNat29 
                 [C@@H]1([C@]([C@@H]1/C═C(\C)C)(C)C)C(═O)O[C@H]1C(═C(C(═O)C1)C/ 
               
               
                   
                 C═C/C═C)C 
               
               
                 RNat30 
                 [C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@]([C@H](CC4)O[C@H]3 
               
               
                   
                 [C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C)C)C(═O)C═C1[C@H]1[C@] 
               
               
                   
                 (CC2)(C(═O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC[C@] 
               
               
                   
                 (C1)(C)C)C)C 
               
               
                 RNat31 
                 [C@@]1([C@H]([C@@H]([C@@]([C@@H](O1)/C═C/C═C\C)(C)C)OC(=O) 
               
               
                   
                 Cc1ccccc1)O)([C@@H](C(=O)NC/C═C/C═C(/[C@@H]([C@H]([C@@H]1O[C@H] 
               
               
                   
                 ([C@@H](C1)O)/C═C/C═C/C═C/C(═O)O)C)OC)C)CO[C@@H]1O[C@@H]([C@H] 
               
               
                   
                 ([C@@H](C1)OC)O)C)O 
               
               
                 RNat32 
                 [C@@]1([C@H]([C@@H]([C@]([C@@H](O1)/C═C/C═C\C)(C)C)O)OC(=O) 
               
               
                   
                 Cc1ccccc1)([C@@H](C(=O)NC/C═C/C═C(/[C@@H]([C@H]([C@@H]1O[C@H] 
               
               
                   
                 ([C@@H](C1)O)/C═C/C═C/C═C/C(═O)O)C)OC)C)CO[C@@H]1O[C@@H] 
               
               
                   
                 ([C@H]([C@@H](C1)OC)O)C)O 
               
               
                 RNat33 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H](CC1) 
               
               
                   
                 OC(═O)CCCCCCC/C═C\CCCCCC)(C)C)C)[C@H]1[C@@](CC3)(CC[C@](C1)(C) 
               
               
                   
                 C)CO)C)C 
               
               
                 RNat35 
                 C[C@H](CCC[C@H](C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H] 
               
               
                   
                 2CC═C2[C@@]1(CC[C@@H](C2)OC(═O)COc1ccc2c(cc(═O)oc2c1)c1ccccc1)C)C 
               
               
                 RNat36 
                 C/C(═C\[C@H]1[C@H]([C@]1(C)C)C(═O)OCc1cccc(c1)Oc1ccccc1)C 
               
               
                 RNat37 
                 [C@]12([C@@H]3[C@H]([C@H]4[C@](CC3)([C@H](CC4)[C@@H](N(C)C)C)C) 
               
               
                   
                 CC═C1C[C@H][C@H](C2)O)NC(═O)/C═C(\C)C)C 
               
               
                 RNat38 
                 [C@@]12([C@]3(C(═CC(═O)[C@H]1[C@@]1([C@@H](CC2)[C@][C@HJ(CC1) 
               
               
                   
                 O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(═O)O)O)O)O[C@H]1[C@@H] 
               
               
                   
                 ([C@H]([C@@H]([C@H](O1)C(═O)O)O)O)O)(C)C)C)[C@H]1[C@@](CC3)(CC 
               
               
                   
                 [C@@](C1)(C(═O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C) 
               
               
                   
                 C)C)C 
               
               
                 RNat39 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H](CC1) 
               
               
                   
                 O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(═O)O)O)O)O[C@H]1[C@@H] 
               
               
                   
                 ([C@H]([C@@H]([C@H](O1)C(═O)O)O)O)O)(C)C)C)[C@H]1[C@@](CC3)(CC[C 
               
               
                   
                 @@](C1)(C(═O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C) 
               
               
                   
                 C)C 
               
               
                 RNat41 
                 C[C@H]1CC(═O)C(═C1)[C@H](C(═C)[C@@H](C[C@H]1[C@H]([C@]1(C)C)/ 
               
               
                   
                 C═C(\C)C(═O)[O−])OC(═O)c1ccccc1)OC(═O)C 
               
               
                 RNat42 
                 [C@@H]1([C@]([C@@H]1/C═C(/OC(═O)C)C)(C)C)C(═O)O[C@@H]1C(═C(C(═O) 
               
               
                   
                 C1)C/C═C/C)C 
               
               
                 RNat43 
                 C[C@]12CC[C@](C[C@H]1C1═CC(═O)[C@@H]3[C@]4(CC[C@H]([C@@]([C@ 
               
               
                   
                 @H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(═O)OC 
               
               
                 RNat44 
                 C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(═CC1═O) 
               
               
                   
                 [C@H]1[C@@](CC2)(CC[C@](C1)(C)C(═O)OC)C)C)C)C)(C)C)O 
               
               
                 RNat45 
                 C[C@]12CC[C@](C═C1C1═CC(═O)[C@@H]3[C@]4(CCC(═O)[C@]([C@H]4CC 
               
               
                   
                 [C@]3([C@@]1(CC2)C)C)(C)C)C)(C)C(═O)OC 
               
               
                 RNat46 
                 c1cc(cc(c1)NC(═O)N1C[C@@H]2C[C@H](C1)c1ccc(c(═O)n1C2)c1ccc(cc1)O[C@] 
               
               
                   
                 (F)(F)F)C#N 
               
               
                 RNat47 
                 [C@H]1([C@@]([C@@H]1/C═C(/C)C)(C)C)C(═O)O[C@@H]1C(═C(C(═O)C1)C/ 
               
               
                   
                 C═C\C)C 
               
               
                 RNat48 
                 [C@]12([C@H]([C@@]([C@H]([C@H](C2)O)O)(C)C)CC═C([C@H]1CC/C(═C/ 
               
               
                   
                 COC(═O)C)C)C)C 
               
               
                 RNat49 
                 c12c3nc(co3)[C@H](CC(═O)CCC[C@@H](CC(═O)O[C@H]([C@@H]([C@H](CC= 
               
               
                   
                 Cc3nc(c(n1)oc2)co3)OC)C)C[C@@H]([C@H](CC[C@H]([C@@H]([C@@H]([C@H] 
               
               
                   
                 (/C═C/N(C═O)C)C)OC(═O)C)C)OC(═O)[C@@H](COC)OC)C)OC)O)C 
               
               
                 RNat54 
                 CC[NH2+][C@H]1C[C@H]2C═CCC[C@H]2C[C@@H]1COC(═O)[C@@]12C(═O) 
               
               
                   
                 c3c(cccc3C(═O)[C@@]1(O2)C/C(═C(\C)C[C@]1(CCCCC1)c1cc[n+]c(c1)NC[NH2+] 
               
               
                   
                 C)CO)C[C@@H](C)C 
               
               
                 RNat55 
                 CC1═C(C(═O)C[C@@H]1OC(═O)[C@@H]1[C@H]([C@@]1(C)C)/C═C(\C)C(═O) 
               
               
                   
                 OC)C/C═C/C═C 
               
               
                 RNat56 
                 C/C═C/CC1═C([C@H](CC1═O)OC(═O)[C@@H]1[C@H]([C@@]1(C)C)/C═C(\C)C 
               
               
                   
                 (═O)OC)C 
               
               
                 RNat57 
                 [C@@H]1([C@]([C@@H]1/C═C(/C(═O)OC)C)(C)C)C(═O)O[C@@H]1C(═C(C(═O) 
               
               
                   
                 C1)C/C═C\CC)C 
               
               
                 RNat58 
                 [C@@H]1([C@]([C@@H]1/C═C(\C(═O)OC)C)(C)C)C(═O)O[C@@H]1C(═C(C(═O) 
               
               
                   
                 C1)C/C═C/C═C)C 
               
               
                 RNat59 
                 [C@]1([C@@H]([C@H]1C(═O)O[C@@H]1C(═C(C(═O)C1)C/C═C\C)C)/C═C(\C(= 
               
               
                   
                 O)OC)C)(C)C 
               
               
                 RNat60 
                 [C@@H]1([C@]([C@@H]1/C═C(/C(═O)OC)C)(C)C)C(═O)O[C@@H]1C(═C(C(═O) 
               
               
                   
                 C1)C/C═C\C)C 
               
               
                 RNat61 
                 [C@@H]1([C@]([C@@H]1/C═C(/C(═O)OC)C)(C)C)C(═O)O[C@@H]1C(═C(C(═O) 
               
               
                   
                 C1)C/C═C\C═C)C 
               
               
                 RNat62 
                 [C@]123[C@]4(c5c(N2)ccc([C@@H]2[C@]6([C@H]7c8n(c9c(c8CCN7CCC6)cccc9) 
               
               
                   
                 C2)CC)c5)[C@@H]2[C@@](C[C@H]1C(═O)OC)(CC3)CCCN2CC4 
               
               
                 RNat63 
                 [C@@]123[C@@]([C@H](C(═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C) 
               
               
                   
                 [C@@]1(C)C)CO)OC(=O)/C═C/CCCCC)([C@H](C(═C3)C)O)O 
               
               
                 RNat64 
                 C[C@@]1([C@H]([C@@H]1C(═O)C1═C([O−])CCCC1═O)/C═C(\Cl)Cl)C 
               
               
                 RNat65 
                 [C@]12([C@H]([C@H]([C@@H]3[C@H](C═C(C(═CC1═O)O2)C)OC(═O)C3═C) 
               
               
                   
                 OC(═O)/C(═C/C)COC(═O)C)O)C 
               
               
                 RNat66 
                 C[C@]1([C@H]([C@@H]1C(═O)O[C@@H](C#N)c1cccc(c1)Oc1ccccc1)/C═C(\Br) 
               
               
                   
                 Br)C 
               
               
                 RNat67 
                 [C@@]12([C@H]([C@H]([C@H](C2)C)OC(═O)/C═C\c2ccccc2)C═C(CC[C@H]2 
               
               
                   
                 [C@@H](C═C(C1═O)C)[C@@]2(C)C)COC(═O)C)OC(═O)C 
               
               
                 RNat68 
                 C[C@@]1([C@@H]([C@@H]1C(═O)O[C@@H](C#N)c1cccc(c1)Oc1ccccc1)/C═C 
               
               
                   
                 (\Cl)Cl)C 
               
               
                 RNat69 
                 C[C@]1([C@H]([C@@H]1C(═O)O[C@@H](C#N)c1cccc(c1)Oc1ccccc1)/C═C(\Cl) 
               
               
                   
                 Cl)C 
               
               
                 RNat70 
                 C[C@@]1([C@@H]([C@H]1C(═O)O[C@@H](C#N)c1cccc(c1)Oc1ccccc1)/C═C(\ 
               
               
                   
                 Cl)Cl)C 
               
               
                 RNat71 
                 C[C@@]1([C@H]([C@H]1C(═O)O[C@@H](C#N)c1cccc(c1)Oc1ccccc1)/C═C(\Cl) 
               
               
                   
                 Cl)C 
               
               
                 RNat72 
                 [C@]12([C@@]([C@H]([C@H](C2)O)[C@@]2(O[C@@H](CC2)[C@@](O)(C)C)C) 
               
               
                   
                 (CC[C@@]2([C@H]1C[C@@H]([C@@H]1[C@@]2(CC[C@@H]([C@@]1(C)C)O 
               
               
                   
                 [C@H]1[C@@H]([C@H]([C@@H](CO1)OC(═O)C)OC(═O)C)OC(═O)C)C)O[C@ 
               
               
                   
                 H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C)C 
               
               
                 RNat75 
                 [C@]1([C@@]2([C@@H](CC1═O)[C@@]1([C@@H](CC2)[C@](C(═O)CC1)(C)C) 
               
               
                   
                 C)C)(C1═C[C@H]([C@H]([C@@H](C1)C(═O)C)C(═O)/C(═C/C═C/C(═C1/[C@@] 
               
               
                   
                 2([C@@H](CC1=O)[C@@]1([C@@H](CC2)[C@](C(=O)CC1)(C)C)C)C)C)C)/C═C 
               
               
                   
                 (/c1oc(═O)c(cc1)C)C)O 
               
               
                 RNat76 
                 COC[C@H]1CCCN1C(═O)CC[C@@H]1CNC(═O)[C@@H]2C[C@@H](C[NH+]12) 
               
               
                   
                 NC(═O)c1cccc(c1)F 
               
               
                 RNat77 
                 [C@H]12[C@@H](OC(═O)C2═C)C═C([C@H](CC═C(C[C@H]1OC(═O)/C(═C/C) 
               
               
                   
                 COC(═O)/C(═C/C)CO)C)O)C 
               
               
                 RNat78 
                 [C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@]([C@H](CC4)O)(C)C)C) 
               
               
                   
                 C(═O)C═C1[C@H]1[C@@](CC2)(CC[C@@](C1)(C(═O)O)C)C)C)C 
               
               
                 RNat79 
                 [C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@]([C@H](CC4)OC(═O)C) 
               
               
                   
                 (C)C)C)C(═O)C═C1[C@H]1[C@@](CC2)(CC[C@@](C1)(C(═O)O)C)C)C)C 
               
               
                 RNat80 
                 [C@@]12([C@]3([C@H]([C@@]4([C@@H](CC3)[C@]([C@H](CC4)O)(C)C)C)C 
               
               
                   
                 (═O)C═C1[C@H]1[C@@](CC2)(CC[C@@](C1)(C(═O)O)C)C)C)C 
               
               
                 RNat82 
                 c1cc(cc(c1)F)C(═O)N[C@H]1CCN2[C@@H]1C(═O)Nc1ccc(cc1C2═O)/C═C/c1ccc 
               
               
                   
                 (cc1)O 
               
               
                 RNat83 
                 [C@@]1([c@H](C(═O)NC/C═C/C═C(/[C@@H]([C@H][C@@H]2O[C@H]([C@@H] 
               
               
                   
                 (C2)O)/C═C/C═C/C═C/C(═O)O)C)OC)C)CO[C@H]2C[C@@H]([C@@H]([C@@H] 
               
               
                   
                 (O2)C)O[C@@H]2C[C@H]([C@H]([C@@H](O2)C)O)OC)OC)(O[C@H]([C@] 
               
               
                   
                 ([C@H](C1)O)(C)C)/C═C/C═C\C)O 
               
               
                 RNat84 
                 [C@@]123[C@@]([C@H](C(═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C)[C@]1 
               
               
                   
                 (C)C)CO)OC(═O)C/C═C/C═C)([C@H](C(═C3)C)O)O 
               
               
                 RNat85 
                 [C@@]123[C@]([C@@H](C(═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C)[C@]1 
               
               
                   
                 (COC(═O)c1ccccc1)C)CO)OC(═O)/C(═C\C)C)([C@H](C(═C3)C)OC(═O)C)O 
               
               
                 RNat86 
                 [C@]1([C@H]([C@H]1C(═O)OC)/C═C(/C=N/O)C)(C)C 
               
               
                 RNat87 
                 C[C@H](CCC[C@H](C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H] 
               
               
                   
                 2CC═C2[C@@]1(CC[C@@H](C2)OC(═O)COc1ccc2c(c1)oc(═O)c1c2CCC1)C)C 
               
               
                 RNat90 
                 Cn1c(cc(═O)c(c1CN1CC[NH+](CC1)C/C═C/c1ccccc1)O)C[NH+]1C[C@H]2C[C@ 
               
               
                   
                 @H](C1)c1cccc(═O)n1C2 
               
               
                 RNat91 
                 CC[C@@H](CCO)/C(═C/C(═O)CCc1cc(c(c2c1C#CC[C@@H](C[C@@]1(C═C3 
               
               
                   
                 [C@H](C[C@@H](C[C@@H]3[C@@H]2[C@H]1COC)C)c1cccc(c1)O)CO)/ 
               
               
                   
                 [NH+]═C(\N)N)O)O[C@H]1CCCC1)CO 
               
               
                 RNat95 
                 CCN(CC)C(═O)CC[C@@H]1CNC(═O)[C@@H]2C[C@@H](C[NH+]12)NC(═O) 
               
               
                   
                 c1cccc(c1)F 
               
               
                 RNat96 
                 [C@@]12([C@H]([C@H]3[C@H](CC2)[C@@]2([C@H](CC3)CC(═O)C(═C2)O) 
               
               
                   
                 C)CC[C@@H]1[C@@H](Cc1c(cco1)[C@@H](C)C)C(═O)O)C 
               
               
                 RNat97 
                 [C@]12(C═C(C(═O)C[C@H]2CC[C@@H]2[C@H]1CC[C@]1([C@H]2CC 
               
               
                   
                 [C@@H]1[C@@H](Cc1c(cco1)[C@@H](C)C)C(═O)O)C)O)C 
               
               
                 RNat103 
                 c1ccc(c(c1)/C═C\1C(═O)c2ccc(c(c2O1)C[NH+]1C[C@H]2C[C@@H](C1)c1cccc 
               
               
                   
                 (=O)n1C2)[O−])F 
               
               
                 RNat104 
                 C[C@H](C)NC(═O)N1C[C@@H]2C[C@H](C1)c1ccc(c(═O)n1C2)c1cccc(c1)[C@ 
               
               
                   
                 @](F)(F)F 
               
               
                 RNat105 
                 [C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@]([C@H](CC4)O)(C)C)C) 
               
               
                   
                 C(═O)C═C1[C@H]1[C@@](CC2)(CC[C@@](C1)(C(═O) 
               
               
                   
                 OCCCCCCCCCCCCCCCCCC)C)C)C)C 
               
               
                 RNat106 
                 [C@H]1([C@@]([C@@H]1/C═C(/OC(═O)C)C)(C)C)C(═O)O[C@@H]1C(═C(C 
               
               
                   
                 (═O)C1)C/C═C\C═C)C 
               
               
                 RNat107 
                 [C@@H]12[C@@]3(C(═CC[C@H]1[C@H]1[C@](CC2)([C@H](CC1)[C@@H](N 
               
               
                   
                 (C)C)C)C)C[C@H]([C@H](C3)O)NC(═O)/C(═C/C)C)C 
               
               
                 RNat110 
                 [C@@]12([C@]3([C@@H]([C@H](CC3)[C@@](O[C@H]3[C@@H]([C@H]( 
               
               
                   
                 [C@@H]([C@H](O3)CO)O)O)O)(CC/C═C(\C)C)C)[C@@H](C[C@@H]1[C@@] 
               
               
                   
                 1([C@@H]([C@H](C2)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O 
               
               
                   
                 [C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[C@]([C@H] 
               
               
                   
                 (CC1)O)(C)C)C)O)C)C 
               
               
                 RNat111 
                 [C@@]123[C@]([C@@H](C(═C[C@@H](C1═O)[C@H]1[C@@H](C[C@H]2C) 
               
               
                   
                 [C@]1(C)C)COC(═O)c1c(NC(═O)c2c(cccc2)N)cccc1)OC(═O)/C(═C\C)C)([C@H] 
               
               
                   
                 (C(=C3)C)OC(═O)C)O 
               
               
                 RNat114 
                 C[C@@H]([C@H]1C[C@]2(C═C[C@]3([C@@H]([C@H]4[C@](CCC(═O)[C@@] 
               
               
                   
                 4(C)C)(C4═C3[C@]2([C@@]1(CC4═O)[C@@H]1CCCC1)C)C)/C═C/c1ccccc1)O) 
               
               
                   
                 O)[C@HJ(C/[NH+]═C(\N)N)[c@@H](/C═C(\C)C(═O)[O−))O 
               
               
                 RNat116 
                 CC1═C(C(═O)C[C@H]1OC(═O)[C@H]1[C@@H]([C@]1(C)C)/C═C(/C)C(═O) 
               
               
                   
                 OC)C/C=C/C=C 
               
               
                 RNat117 
                 C12═CC(═O)[C@H]3[C@]([C@@]1(CC[C@@]1([C@H]2C[C@](C(═O)OC)(CC1) 
               
               
                   
                 C)C)C)(CC[C@H]1[C@@]3(CC[C@@H]([C@]1(C)C)O)C)C 
               
               
                 RNat118 
                 C12═CC(═O)[C@H]3[C@]([C@@]1(CC[C@@]1([C@H]2C[C@](C(═O)O)(CC1)C) 
               
               
                   
                 C)C)(CC[C@H]1[C@@]3(CC[C@@H]([C@]1(C)C)O)C)C 
               
               
                 RNat120 
                 [C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@]([C@H](CC4)O[C@H]3 
               
               
                   
                 [C@@H]([C@H]([C@@H]([C@H](O3)C(═O)O)O)O)O[C@H]3[C@@H]([C@H] 
               
               
                   
                 ([C@H](CO3)O)O)O)(C)C)C)C(═O)C═C1[C@H]1[C@@](CC2)(CC[C@@](C1) 
               
               
                   
                 (C(═O)O)C)C)C)C 
               
               
                 RNat121 
                 [C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@]([C@H](CC4)O[C@H]3 
               
               
                   
                 [C@@H]([C@H]([C@@H]([C@H](O3)C(═O)O)O)O)O[C@H]3[C@@H]([C@] 
               
               
                   
                 (CO3)(CO)O)O)(C)C)C)C(═O)C═C1[C@H]1[C@@](CC2)(CC[C@@](C1)(C(═O) 
               
               
                   
                 CO)C)C))C 
               
               
                 RNat122 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H] 
               
               
                   
                 (CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(═O)O)O)O)O[C@H]1 
               
               
                   
                 [C@@H]([C@H]([C@@H]([C@H](O1)C(═O)O)O)O)O)(C)C)C)[C@H]1 
               
               
                   
                 [C@@](CC3)(CC[C@@](C1)(C(═O)O)C)C)C)C 
               
               
                 RNat123 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H] 
               
               
                   
                 (CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(═O)O)O)O)O[C@H]1 
               
               
                   
                 [C@@H]([C@H]([C@@H]([C@H](O1)C(═O)O)O)O)O)(C)C)C)[C@H]1 
               
               
                   
                 [C@@](CC3)(CC[C@](C1)(C(═O)O)C)C)C)C 
               
               
                 RNat124 
                 c1cc[n+]c(c1)N1CCN(CC1)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](C 
               
               
                   
                 [NH+]12)NC(=O)c1cccc(c1)F 
               
               
                 RNat125 
                 c1cc(cc(c1)F)C(═O)N[C@H]1C[C@H]2C(═O)NC[C@@H](CCC(═O) 
               
               
                   
                 N3CCCCC3)[NH+]2C1 
               
               
                 RNat126 
                 c1cc(cc(c1)F)C(═O)N[C@H]1C[C@H]2C(═O)NC[C@@H](CCC(═O) 
               
               
                   
                 N3CCCC3)[NH+]2C1 
               
               
                 RNat127 
                 c1ccc(cc1)N1CCN(CC1)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@@H] 
               
               
                   
                 (C[NH+]12)NC(=O)c1cccc(c1)F 
               
               
                 RNat128 
                 CN1CCN(CC1)C(═O)CC[C@@H]1CNC(═O)[C@H]2[NH+]1C[C@H](C2) 
               
               
                   
                 NC(═O)c1cccc(c1)F 
               
               
                 RNat129 
                 [C@@]123[C@@]([C@H](C(═C3)C)OC(═O)c3c(NC(═O)c4c(c(ccc4)O)NC(═O)/ 
               
               
                   
                 C(═C/C)C)cccc3)([C@@H](C(═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C) 
               
               
                   
                 [C@]1(C)C)COC(═O)C)O)O 
               
               
                 RNat130 
                 C[C@]1([C@@H]([C@@H]1C(═O)N1CCCC[C@@H]1c1cccnc1)/C═C(\Cl)Cl)C 
               
               
                 RNat131 
                 C[C@@]1([C@H]([C@@H]1C(═O)N1CCCC[C@@H]1c1cccnc1)/C═C(\Cl)Cl)C 
               
               
                 RNat132 
                 C[C@]1([C@@H]([C@H]1C(═O)N1CCCC[C@@H]1c1cccnc1)/C═C(\Cl)Cl)C 
               
               
                 RNat133 
                 C[C@@]1([C@H]([C@H]1C(═O)N1CCCC[C@@H]1c1cccnc1)/C═C(\Cl)Cl)C 
               
               
                 RNat134 
                 Cc1cc(n(n1)C(═O)[C@@H]1[C@@H]([C@]1(C)C)/C═C(\C)C)C 
               
               
                 RNat135 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H] 
               
               
                   
                 (CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(═O)O)O)O)O[C@H]1 
               
               
                   
                 [C@@H]([C@H]([C@@H]([C@H](O1)C(═O)O)O[C@@H]1[C@@H]([C@H] 
               
               
                   
                 ([C@@H]([C@H](O1)CO)O)O)O)O)O)(C)C)C)[C@H]1[C@@](CC3)(CC[C@@] 
               
               
                   
                 (C1)(C(═O)O)C)C)C)C 
               
               
                 RNat136 
                 [C@@]12([C@]([C@@H]([C@@H](O1)[C@@H](C[C@H]([C@H]([C@H]([C@H] 
               
               
                   
                 (/C═C(/C(═C/C═C/C(═C\C#N)C)C)C)C)O)C)O)OC)O[P@@](═O)(O)O)(C)C)O 
               
               
                   
                 [C@@H]([C@@H]([C@H](C2)O)C)C/C═C/c1nc(oc1)[C@@H](CCNC(═O) 
               
               
                   
                 [C@@H]([C@@H]([C@@H](COC)NC)O)O)C 
               
               
                 RNat137 
                 C[C@]12CC[C@](C═C1C1═CC(═O)[C@@H]3[C@]4(CCC(═O)[C@@]([C@@H] 
               
               
                   
                 4CC[C@]3([C@@]1(CC2)C)C)(C)C)C)(C)C(═O)OC 
               
               
                 RNat138 
                 CCCCC[C@@H](/C═C/C1═C([C@@H]([NH2+][C@H](CC#Cc2ccccc2CC1)[C@] 
               
               
                   
                 (C)(Cc1ccc(cc1)O)O)CCC[C@@H]([C@@]1(CCCC1)CC(═O)[O−])[NH2+]CC)C 
               
               
                   
                 [C@@H](CO)O)O 
               
               
                 RNat139 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H] 
               
               
                   
                 (CC1)OC(═O)CCCCCCC)(C)C)C)[C@H]1[C@@](CC3)(CC[C@](C1)(C)C)C 
               
               
                   
                 (═O)O)C)C 
               
               
                 RNat142 
                 [C@]123[C@]4([C@@H]([C@@]5([C@@H](CC4)[C@]([C@H](CC5)O[C@H]4 
               
               
                   
                 [C@@H]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[S@] 
               
               
                   
                 (═O)(═O)O)O)O)[C@H](CO4)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H] 
               
               
                   
                 (O4)C)O)O)O)(C)C)C)CC[C@@H]1[C@H]1[C@@](C2)(OC3)O[C@@H](C[C@] 
               
               
                   
                 1(O)C)/C═C(\C)C)C 
               
               
                 RNat143 
                 C/C(═C\[C@H]1[C@@H]([C@@]1(C)C)C(═O)NCc1ccccn1)C 
               
               
                 RNat144 
                 CC(═O)O[C@H]1CC[C@]2([C@H]([C@]1(C)C)CC[C@@]1([C@@H]2C(═O) 
               
               
                   
                 C═C2[C@]1(CC[C@@]1([C@H]2C[C@@](CC1)(C)C)C(═O)[O−])C)C)C 
               
               
                 RNat145 
                 CC(═O)O[C@H]1CC[C@]2([C@H]([C@]1(C)C)CC[C@@]1([C@H]2C(═O) 
               
               
                   
                 C═C2[C@]1(CC[C@@]1([C@H]2C[C@@](CC1)(C)C)C(═O)[O−])C)C)C 
               
               
                 RNat146 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@@H] 
               
               
                   
                 (CC1)O)(C)C)C)[C@H]1[C@@](CC3)(CC[C@](C1)(C)C)C(═O)O)C)C 
               
               
                 RNat147 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H] 
               
               
                   
                 (CC1)O)(C)C)C)[C@H]1[C@@](CC3)(CC[C@](C1)(C)C)C(═O)O)C)C 
               
               
                 RNat148 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@@H](CC2)[C@]([C@H] 
               
               
                   
                 (CC1)OC(═O)C)(C)C)C)[C@H]1[C@@](CC3)(CC[C@](C1)(C)C)C(═O)O)C)C 
               
               
                 RNat149 
                 C[C@]12CC[C@](C═C1C1═CC(═O)[C@H]3[C@]4(CCC(═O)[C@@]([C@@H] 
               
               
                   
                 4CC[C@]3([C@@]1(CC2)C)C)(C)C)C)(C)C(═O)OC 
               
               
                 RNat150 
                 C[C@]12CC[C@](C═C1C1═CC(═O)[C@H]3[C@]4(CCC(═O)[C@]([C@H]4CC 
               
               
                   
                 [C@]3([C@@]1(CC2)C)C)(C)C)C)(C)C(═O)OC 
               
               
                 RNat152 
                 [C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@]([C@H](CC4)OC(═O) 
               
               
                   
                 C)(C)C)C)C(═O)C═C1[C@H]1[C@@](CC2)(CC[C@@](C1)(C(═O)OC)C)COC 
               
               
                   
                 (═O)C)C)C 
               
               
                 RNat153 
                 COc1ccc2c(c1OC)c(═O)n1c3ccc(cc3c3c1c2ncc3)OCc1cccc(c1)F 
               
               
                 RNat154 
                 CC(═O)N[C@H]1CCc2cc(c(c(c2c2c1cc(═O)c(cc2)NCCc1ccccc1F)OC)OC)OC 
               
               
                 RNat156 
                 c1ccc2c(c1)CCN2C(═O)CC[C@@H]1CNC(═O)[C@@H]2C[C@@H](C[NH+]12) 
               
               
                   
                 NC(═O)c1cccc(c1)F 
               
               
                 RNat158 
                 c1ccc(cc1)C[C@@H](C(=O)Nc1ccc(c(c1)Cl)F)NC(=O)N1C[C@H]2C[C@@H](C1) 
               
               
                   
                 c1cccc(═O)n1C2 
               
               
                 RNat160 
                 CCCCC/C═C\C═C\C(═O)O[C@H]1C(═C[C@@]23[C@@]1([C@@H](C(═C 
               
               
                   
                 [C@@H](C2═O)[C@H]1[C@H]([C@]1(C)C)C[C@H]3C)CO)O)O)C 
               
               
                 RNat161 
                 [C@@]123[C@@]([C@H](C(═C3)C)OC(═O)/C═C\C═C\CCCCC)([C@@H](C 
               
               
                   
                 (═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C)[C@]1(C)C)CO)O)O 
               
               
                 RNat162 
                 [C@@]123[C@@]([C@H](C(═C3)C)OC(═O)/C═C/C═C/CCCCC)([C@@H](C 
               
               
                   
                 (═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C)[C@]1(C)C)CO)O)O 
               
               
                 RNat163 
                 [C@@]123[C@@]([C@H](C(═C3)C)OC(═O)/C═C\C═C/CCCCC)([C@@H](C 
               
               
                   
                 (═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C)[C@]1(C)C)CO)O)O 
               
               
                 RNat164 
                 [C@@]123[C@@]([C@H](C(═C3)C)OC(═O)/C═C/C═C\CCCCC)([C@@H](C 
               
               
                   
                 (═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C)[C@]1(C)C)CO)O)O 
               
               
                 RNat165 
                 C/C(═C\1CCc2ccc(cc2)[C@@H]2C═C[C@H](C[C@H]2CC(═O)O[C@@H]2c3c 
               
               
                   
                 (ccc4c3oc(═O)cc4)O[C@]([C@H]2OC1═O)(C)C)c1cccc(c1)Cc1ccccc1)C 
               
               
                 RNat167 
                 [C@@]12([C@]3([C@H]([C@H](CC3)[C@@](O[C@H]3[C@@H]([C@H]( 
               
               
                   
                 [C@@H]([C@H](O3)CO)O)O)O)(CC/C═C(\C)C)C)[C@@H](C[C@@H]1[C@@] 
               
               
                   
                 1([C@@H]([C@H](C2)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC 
               
               
                   
                 (═O)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@] 
               
               
                   
                 ([C@H](CC1)O)(C)C)C)O)C)C 
               
               
                 RNat168 
                 C[C@]12C[C@H](C[C@](C1)(C)C)N(C2)C(═O)[C@@H]1[C@@H]([C@]1(C) 
               
               
                   
                 C)/C═C(\Cl)Cl 
               
               
                 RNat169 
                 C[C@H](C[C@@H](C(═O)[C@@H](C)C(═O)[O−])O)[C@H]1C[C@]2(C═C 
               
               
                   
                 [C@]3([C@@H]([C@H]4[C@](CCC(═O)[C@@]4(C)C)(C4═C3[C@]2([C@@]1 
               
               
                   
                 (CC4═O)[C@@H]1CCCC1)C)C)/C═C/c1ccccc1)O)O 
               
               
                 RNat170 
                 [C@]12([C@@]([C@H]([C@H](C2)O)[C@@]2(O[C@@H](CC2)[C@](O)(C)C) 
               
               
                   
                 C)(CC[C@@]2([C@H]1C[C@@H]([C@@H]1[C@@]2(CC[C@@H]([C@@]1 
               
               
                   
                 (C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)OC(═O)C)C)O[C@H]1 
               
               
                   
                 [C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C 
               
               
                 RNat171 
                 C[C@H](CCC[C@H](C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H] 
               
               
                   
                 2CC═C2[C@@]1(CC[C@@H](C2)OC(═O)COc1ccc2c(c1)occ(c2═O) 
               
               
                   
                 c1ccccc1OC)C)C 
               
               
                 RNat172 
                 CC(═O)O[C@H]1CC[C@]2([C@H]([C@]1(C)C)CC[C@@]1([C@H]2C(═O) 
               
               
                   
                 C═C2[C@]1(CC[C@@]1([C@@H]2C[C@@](CC1)(C)C(═O)OC)C)C)C)C 
               
               
                 RNat173 
                 C[C@]12CC[C@](C[C@@H]1C1═CC(═O)[C@@H]3[C@]4(CC[C@@H] 
               
               
                   
                 ([C@@]([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(═O)OC 
               
               
                 RNat174 
                 CC(═O)O[C@H]1CC[C@]2([C@H]([C@]1(C)C)CC[C@@]1([C@@H]2C(═O) 
               
               
                   
                 C═C2[C@]1(CC[C@@]1([C@@H]2C[C@@](CC1)(C)C(═O)OC)C)C)C)C 
               
               
                 RNat175 
                 C[C@]12CC[C@](C[C@@H]1C1═CC(═O)[C@H]3[C@]4(CC[C@@H]([C@@] 
               
               
                   
                 ([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(═O)OC 
               
               
                 RNat176 
                 [C@@]12([C@H]3[C@](C(═O)C[C@@H]1[C@@]([C@H](C[C@H]2O)OC(═O)/ 
               
               
                   
                 C(═C\C)C)(C)C)(O[C@@](C[C@H]3O)(C═C)C)C)C 
               
               
                 RNat179 
                 [C@@H]12[C@@H]3[C@@](O3)(C[C@H]([C@H]3C(═C)C(═O)O[C@H]3C═C 
               
               
                   
                 ([C@@H]1O2)CO)OC(═O)/C(═C/C)COC(═O)C)C 
               
               
                 RNat180 
                 [C@]123[C@@](O1)([C@H]([C@H](C3)C)OC(═O)C)C═C([C@H]([C@H]([C@H] 
               
               
                   
                 1[C@@H](C═C([C@@H]2OC(═O)C)COC(═O)C)[C@]1(C)C)OC(═O)C)OC(═O) 
               
               
                   
                 [C@@H](CC)C)CO 
               
               
                 RNat181 
                 [C@]1(C(═O)N2[C@@H]1SCC(═C2C(═O)[O−])COC(═O)/C(═C/c1cc(c(cc1) 
               
               
                   
                 O)O)OC)(NC(═O)CCC[C@@H](C(═O)O)N)OC 
               
               
                 RNat184 
                 [C@]12([C@H]3[C@]([C@]4(C(═CC3)[C@@H]3[C@@](C(═O)O)(CC4)CC 
               
               
                   
                 [C@](C3)(C)C)C)(CC[C@@H]1[C@@]([C@@H](O[C@H]1[C@H]([C@@H] 
               
               
                   
                 (O[C@H]3[C@@H](O[C@H]4[C@H]([C@H]([C@H](CO4)O)O)O)[C@H] 
               
               
                   
                 ([C@@H](CO3)O)O)[C@@H]([C@H](O1)CO)O)O)[C@H](C2)O)(C)C)C)C 
               
               
                 RNat185 
                 CCC(═O)O[C@@]1([C@H](C[C@H]2[C@@]1(C[C@@H]([C@]1([C@@H] 
               
               
                   
                 2CCC2═CC(═O)C═C[C@]12C)F)O)C)C)C(═O)CCl 
               
               
                 RNat186 
                 CCC(═O)O[C@@]1([C@H](C[C@H]2[C@@]1(C[C@@H]([C@]1([C@H] 
               
               
                   
                 2CCC2=CC(=O)C═C[C@]12C)F)O)C)C)C(=O)CCl 
               
               
                 RNat187 
                 CCCCC[C@@H](/C═C/[C@H]1CCC(═O)[C@@H]1CCCCCCC(═O)N1CCn2c3ccc 
               
               
                   
                 (cc3c3c2[C@@H]1CCC3)C)O 
               
               
                 RNat188 
                 [C@H]12[C@@](C(═O)C(═C[C@@H]3[C@H](CC[C@@]4([C@@H]1O4)C)[C@ 
               
               
                   
                 @]3(C)C)C)(C[C@H]([C@@H]2OC(═O)C)C)OC(═O)c1ccccc1 
               
               
                 RNat189 
                 CCCCC[C@@H](/C═C/[C@H]1CCC(═O)[C@@H]1CCCCCCC(═O)N1CCn2c3ccc 
               
               
                   
                 (cc3c3c2[C@@H]1CCC3)[C@H]1CCCCC1)O 
               
               
                 RNat191 
                 CC(═O)O[C@H]1CC[C@]2([C@@H]([C@@]1(C)C)CC[C@@]1([C@@H]2C 
               
               
                   
                 (═O)C═C2[C@]1(CC[C@@]1([C@H]2C[C@@](CC1)(C)C)C(═O)[O−])C)C)C 
               
               
                 RNat192 
                 CC(═O)O[C@H]1CC[C@]2([C@@H]([C@]1(C)C)CC[C@@]1([C@H]2C(═O) 
               
               
                   
                 C═C2[C@]1(CC[C@@]1([C@H]2C[C@@](CC1)(C)C)C(═O)[O−])C)C)C 
               
               
                 RNat193 
                 [C@@]12([C@]3(C(═CC(═O)[C@@H]1[C@@]1([C@H](CC2)[C@@]([C@H] 
               
               
                   
                 (CC1)O)(C)C)C)[C@H]1[C@@](CC3)(CC[C@](C1)(C)C)C(═O)O)C)C 
               
               
                 RNat194 
                 [C@@]123[C@]([C@@H](C(═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C) 
               
               
                   
                 [C@]1(C)C)COC(═O)C)OC(═O)/C═C/C═C\CCCCCCCCC)([C@H](C(═C3)C) 
               
               
                   
                 OC(═O)C)O 
               
               
                 RNat195 
                 c1cc(cc(c1)[C@@](F)(F)F)c1ccc2n(c1═O)C[C@H]1C[C@@H]2CN(C1)C(═O) 
               
               
                   
                 c1ccc(cc1)C#N 
               
               
                 RNat196 
                 C[C@]12CC[C@](C[C@H]1C1═CC(═O)[C@@H]3[C@]4(CCC(═O)[C@]([C@H] 
               
               
                   
                 4CC[C@]3([C@@]1(CC2)C)C)(C)C)C)(C)C(═O)[O−] 
               
               
                 RNat197 
                 [C@@]12([C@H]([C@H]3[C@H](CC2)[C@@]2(C(═CC3)C[C@H](CC2)O[C@H] 
               
               
                   
                 2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@H]([C@@H] 
               
               
                   
                 ([C@H](O2)CO)O)O)O)O)O)C)C[C@@H]([C@@H]1[C@@H]([C@@H]1N(C 
               
               
                   
                 [C@H](CC1)C)C)C)O)C 
               
               
                 RNat198 
                 Cc1ccc2c(c1)c1c3n2CCN([C@@H]3CCC1)CC(═O)N/N═C/C═C/c1ccccc1 
               
               
                 RNat199 
                 [C@@]1([C@@H](C(═O)NC/C═C/C═C(\[C@H]([C@H]([C@@H]([C@H] 
               
               
                   
                 (/C═C\C═C\C═C\C═C(\C(═O)c2c(═O)n(ccc2O)C)C)O)O)C)OC)C)CC)(O[C@H] 
               
               
                   
                 ([C@@]([C@@H](C1)O)(C)C)/C═C/C═C\C)O 
               
               
                 RNat200 
                 [C@]123[C@]4([C@@H]([C@@]5([C@@H](CC4)[C@]([C@H](CC5)O[C@H]4 
               
               
                   
                 [C@@H]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[S@] 
               
               
                   
                 (═O)(═O)O)O)O)[C@H](CO4)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H] 
               
               
                   
                 (O4)C)O)O)O)(C)C)C)CC[C@@H]1[C@@H]1[C@@](C2)(OC3)O[C@H](C 
               
               
                   
                 [C@@]1(O)C)/C═C(/C)C)C 
               
               
                 RNat201 
                 [C@@]12([C@@H]([C@@H](CC[C@H]1CC(═O)C(═C2)[C@@H](C(═O)OC)C) 
               
               
                   
                 OC(═O)/C(═C\C)C)C(═O)OC)C 
               
               
                 RNat202 
                 CCCCC/C═C/C═C/C(═O)O[C@H]1C(═C[C@@]23[C@@]1([C@@H](C(═C 
               
               
                   
                 [C@@H](C2═O)[C@H]1[C@H]([C@]1(C)C)C[C@H]3C)COC(═O)C)O)O)C 
               
               
                 RNat203 
                 CCCCC/C═C\C═C\C(═O)O[C@H]1C(═C[C@@]23[C@@]1([C@@H](C(═C 
               
               
                   
                 [C@@H](C2═O)[C@H]1[C@H]([C@]1(C)C)C[C@H]3C)COC(═O)C)O)O)C 
               
               
                 RNat204 
                 [C@@]123[C@@]([C@H](C(═C3)C)OC(═O)/C═C\C═C\CCCCC)([C@@H](C 
               
               
                   
                 (═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C)[C@]1(C)C)COC(═O)C)O)O 
               
               
                 RNat205 
                 [C@@]123[C@@]([C@H](C(═C3)C)OC(═O)/C═C/C═C\CCCCC)([C@@H](C 
               
               
                   
                 (═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C)[C@]1(C)C)COC(═O)C)O)O 
               
               
                 RNat206 
                 [C@@]123[C@@]([C@H](C(═C3)C)OC(═O)/C═C/C═C/CCCCC)([C@@H](C 
               
               
                   
                 (═C[C@H](C1═O)[C@H]1[C@@H](C[C@H]2C)[C@]1(C)C)COC(═O)C)O)O 
               
               
                 RNat207 
                 c1ccc(cc1)C(=O)N/C(═C\c1ccccc1F)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O) 
               
               
                   
                 n1C2 
               
               
                 RNat208 
                 c1ccc(cc1)C(=O)N/C(═C\c1ccccc1F)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O) 
               
               
                   
                 n1C2 
               
               
                 RNat209 
                 [C@]123[C@]([C@H](c4cocc4)OC(═O)[C@H]2OC(═O)C)(CC[C@@H](C1═C) 
               
               
                   
                 [C@@]1([C@@H](O3)[C@H]([C@H]([C@]([C@H]1CC(═O)OC)(C)C)O)OC 
               
               
                   
                 (═O)C[C@@H](C)C)C)C 
               
               
                 RNat210 
                 [C@@]123[C@]([C@@H](OC(═O)[C@H]1OC(═O)C)c1cocc1)(CC[C@H]([C@] 
               
               
                   
                 1([C@@H](O3)[C@H]([C@H]([C@]([C@@H]1CC(═O)OC)(C)C)O)OC(═O)C 
               
               
                   
                 [C@@H](C)C)C)C2═C)C 
               
               
                 RNat211 
                 CC1═C2[C@H](C(═C([C@H](C[C@@H](C(═C[C@@H]([C@@H]([C@@]2(C) 
               
               
                   
                 C)C[C@@H]1OC(═O)C)OC(═O)C)COC(═O)C)OC(═O)/C═C/c1ccccc1)OC(═O) 
               
               
                   
                 C)C)OC(═O)C)OC(═O)C 
               
               
                 RNat212 
                 [C@@H]1([C@@](CCCC1═C)(C)C)CC/C(═C/CC/C(═C/COC(═O)CC(═O)OCC) 
               
               
                   
                 C)C 
               
               
                 RNat213 
                 [C@@H]1([C@@](CCCC1═C)(C)C)CC/C(═C/CC/C(═C/COC(═O)CC(═O)OC 
               
               
                   
                 [C@@H](C)C)C)C 
               
               
                 RNat214 
                 [C@@H]1([C@@](CCCC1═C)(C)C)CC/C(═C/CC/C(═C/COC(═O)CC(═O)O)C) 
               
               
                   
                 C 
               
               
                 RNat215 
                 [C@@H]1([C@@](CCCC1═C)(C)C)CC/C(═C/CC/C(═C/COC(═O)CC(═O)OC)C) 
               
               
                   
                 C 
               
               
                 RNat216 
                 [C@@H]1(OC[C@@H]([C@@H]([C@@H]1O)O)O)O[C@H]1CC[C@]23[C@@H] 
               
               
                   
                 ([C@@]1(C)C)CC═C1[C@@]2(C[C@H]([C@]2([C@@]1([C@H](C(═O)[C@H]2 
               
               
                   
                 [C@H](CC(═O)[C@@H]([C@](C)(C)O)O)C)O)C)C)OC(=O)C)C3 
               
               
                 RNat217 
                 CC(═O)O[C@H]1CC[C@]2([C@H]([C@]1(C)C)CC[C@@]1([C@@H]2C(═O) 
               
               
                   
                 C═C2[C@]1(CC[C@@]1(C2═C[C@@](CC1)(C)C(═O)OC)C)C)C)C 
               
               
                 RNat218 
                 C[C@]12CC[C@](C═C1C1═CC(═O)[C@@H]3[C@]4(CC[C@@H]([C@@] 
               
               
                   
                 ([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(═O)OC 
               
               
                 RNat219 
                 C[C@]12CC[C@](C═C1C1═CC(═O)[C@@H]3[C@]4(CC[C@@H]([C@@] 
               
               
                   
                 ([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)OCO)C)(C)C(═O)[O−] 
               
               
                 RNat220 
                 [C@]123[C@@]4(C2)[C@H]([C@]2([C@](CC4)([C@H]([C@H](C2)O)[C@@]2(O 
               
               
                   
                 [C@@H](CC2)[C@@](O)(C)C)C)C)C)C[C@@H]([C@H]1[C@]([C@H](CC3)O 
               
               
                   
                 [C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)OC(═O)C)(C)C)O[C@H]1 
               
               
                   
                 [C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)OC(=O)C 
               
               
                 RNat221 
                 [C@@]123[C@]4(C2)[C@H]([C@]([C@H](CC4)O[C@H]2[C@@H]([C@H]([C@ 
               
               
                   
                 @H](CO2)O)O)OC(═O)CC(═O)O)(C)C)CC═C1[C@]1([C@](CC3)([C@H](C(═O) 
               
               
                   
                 [C@@H]1O)[C@@H](C[C@H]([C@H]1[C@](O1)(C)C)OC(=O)C)C)C)C 
               
               
                 RNat222 
                 [C@]123[C@H]4[C@@](O[C@H]2OC)([C@H]([C@@H](O[C@H]4C[C@H]1 
               
               
                   
                 [C@H]1[C@H](CC3)[C@@]2(C(═CC1)C[C@H](CC2)O[C@H]1[C@@H]([C@H] 
               
               
                   
                 ([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H] 
               
               
                   
                 (O1)C)OC(═O)c1ccc(cc1)OC)O)O)C)O)/C═C(/C)C)C 
               
               
                 RNat223 
                 [C@]12(C3═C([C@]4([C@](CC3)([C@H](C[C@H]4O)[C@@H](O)C)C)C)CC 
               
               
                   
                 [C@H]1[C@]([C@H]([C@@H]([C@H]2O)OC(═O)C[C@@H](C)C)O)(C)C)C 
               
               
                 RNat224 
                 [C@@]123[C@]([C@@H](C(═C[C@](C1═O)([C@H]1[C@@H](C[C@H]2C)[C@] 
               
               
                   
                 1(C)C)C)COC(═O)c1c(NC(═O)c2c(NC(═O)c4c(N(C)C)cccc4)c(ccc2)O)cccc1)O)([C 
               
               
                   
                 @H](C(═C3)C)O)O 
               
               
                 RNat225 
                 [C@@]12([C@]([C@@H]([C@@H](O1)[C@@H](C[C@H]([C@H]([C@H]([C@H] 
               
               
                   
                 (/C═C(/C(═C/C═C/C(═C\C#N)C)C)C)C)O)C)O)OC)O)(C)C)O[C@@H]([C@@H] 
               
               
                   
                 ([C@H](C2)O)C)C/C═C/c1nc(oc1)[C@@H](CCNC(═O)[C@@H]([C@@H]([C@H] 
               
               
                   
                 (N(C)C)COC)O)O)C 
               
               
                 RNat228 
                 C12═CC(═O)[C@@H]3[C@]([C@@]1(CC[C@@]1([C@H]2C[C@](C(═O)O) 
               
               
                   
                 ([C@@H](C1)O)C)C)C)(CC[C@@H]1[C@@]3(CC[C@@H]([C@@]1(C)C)O)C)C 
               
               
                 RNat229 
                 [C@@]12([C@]3([C@@H]([C@@]4([C@@H](CC3)[C@]([C@H](CC4)OC(═O)C) 
               
               
                   
                 (C)C)C)C(═O)C═C1[C@H]1[C@@](CC2)(CC[C@](C1)(C)C)C)C)C 
               
               
                 RNat231 
                 C[C@]12CC/C(=N\OCC(═O)NCC[C@]3(CCO[C@](C3)(C)C)c3ccccc3)C═C1CC 
               
               
                   
                 [C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C#C)O)C 
               
               
                 RNat232 
                 C[C@]12CC/C(=N/OCC(═O)NCC[C@]3(CCO[C@](C3)(C)C)c3ccccc3)C═C1CC 
               
               
                   
                 [C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C#C)O)C 
               
               
                 RNat233 
                 [C@H]1([C@]([C@H](O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)OC 
               
               
                   
                 (═O)C)CC[C@]1(OC(═O)C)C)(C)C)CC/C(═C/C[C@@H](/C═C(/[C@H](C[C@H]1 
               
               
                   
                 [C@](C(═O)CC═C1C)(C)C)OC(═O)C)C)OC(═O)C)C 
               
               
                 RNat234 
                 [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1[C@] 
               
               
                   
                 ([C@@H]([C@](OC(═O)C)(CC1)C)CC/C(═C/C[C@@H](/C═C(/[C@H](C[C@H] 
               
               
                   
                 1[C@](C(═O)CC═C1C)(C)C)OC(═O)C)C)OC(═O)C)C)(C)C)OC(═O)C 
               
               
                 RNat235 
                 C12═CC(═O)[C@@H]3[C@]([C@@]1(CC[C@@]1([C@H]2C[C@@](C(═O)O) 
               
               
                   
                 (CC1)C)CO)C)(CC[C@@H]1[C@@]3(CC[C@@H]([C@@]1(C)C)O)C)C 
               
               
                 RNat236 
                 C[C@H](C/C═C(/c1ccccc1)c1ccccc1)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]1 
               
               
                   
                 [C@@H]2CC═C2[C@@]1(CC[C@@H](C2)OC(═O)C)C)C 
               
               
                 RNat237 
                 [C@]1([C@@H](C(═O)NC/C═C/C═C(/[C@@H]([C@@H]([C@@H]([C@H] 
               
               
                   
                 (/C═C/C═C/C═C/C═C(/C(═O)c2c(═O)n(ccc2O)C)C)O)O)C)OC)C)CC)(O 
               
               
                   
                 [C@@H]([C@@]([C@@H](C1)O)(C)C)/C═C/C═C\C)OC 
               
               
                 RNat238 
                 C/C(═C\[C@@H]1[C@H]([C@@]1(C)C)C(═O)NCc1ccccn1)C 
               
               
                 RNat240 
                 c1ccc(cc1)[C@]1(CCN(CC1)C(═O)COc1ccc2c(c1)oc(═O)c1c2CCCC1)C(═O)[O−] 
               
               
                 RNat241 
                 [C@]123[c@]4([c@@H][c@@]5([c@@H](CC4)[c@][C@H](CC5)O[C@H]4 
               
               
                   
                 [C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]4[C@@H]([C@H]([C@@H] 
               
               
                   
                 ([C@H](O4)CO)O)O)O)O)(C)C)C)CC[C@H]1[C@H]1[C@@](C2)(OC3)OC 
               
               
                   
                 [C@H]([C@@]1(O)C)/C═C(\C)C)C 
               
               
                 RNat242 
                 CN1CCc2cc3c(c(c2[C@H]1C#CCOc1ccc2c(c1)c1ccccc1o2)OC)OCO3 
               
               
                 RNat243 
                 c1cc(cc(c1)[C@@](F)(F)F)c1ccc2n(c1═O)C[C@H]1C[C@@H]2CN(C1)C(═O) 
               
               
                   
                 Nc1cccc(c1)F 
               
               
                 RNat244 
                 CC(═O)O[C@H]1CC[C@]2([C@@H]([C@]1(C)C)CC[C@@]1([C@@H]2C(═O) 
               
               
                   
                 C═C2[C@]1(CC[C@@]1([C@@H]2C[C@@](CC1)(C)C(═O)OC)C)C)C)C 
               
               
                 RNat245 
                 CC(═O)O[C@H]1CC[C@]2([C@@H]([C@@]1(C)C)CC[C@@]1([C@H]2C(═O) 
               
               
                   
                 C═C2[C@]1(CC[C@@]1([C@@H]2C[C@@](CC1)(C)C(═O)OC)C)C)C)C 
               
               
                 RNat246 
                 C[C@]12CC[C@](C[C@@H]1C1═CC(═O)[C@@H]3[C@]4(CC[C@@H]([C@] 
               
               
                   
                 ([C@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(═O)OC 
               
               
                 RNat247 
                 C[C@]12CC[C@](C[C@@H]1C1═CC(═O)[C@H]3[C@]4(CC[C@@H]([C@] 
               
               
                   
                 ([C@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)O)C)(C)C(═O)OC 
               
               
                 RNat248 
                 C[C@H](C)[C@@H](C(=O)Nc1ccc(cc1)O[C@](F)(F)F)NC(=O)N1C[C@H]2C 
               
               
                   
                 [C@@H](C1)c1cccc(=O)n1C2 
               
               
                 RNat249 
                 CSCC[C@@H](C(=O)Nc1ccc(cc1)O[C@](F)(F)F)NC(=O)N1C[C@H]2C[C@@H] 
               
               
                   
                 (C1)c1cccc(=O)n1C2 
               
               
                 RNat250 
                 COc1ccc(cc1)c1ccc2c(c1)C(═O)N1CC[C@@H]([C@H]1C(═O)N2)NC(═O)c1cccc 
               
               
                   
                 (c1)F 
               
               
                   
               
            
           
         
       
     
     
       
         
           
               
             
               
                 TABLE C.1 
               
               
                   
               
               
                 Images of 6 conserved cores of several compounds in Table C 
               
               
                   
               
             
            
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
               
                 
                   
                     
                     
                         
                         
                     
                   
                 
               
               
                   
               
            
           
         
       
     
     
       
         
           
               
               
               
             
               
                 TABLE CII 
               
               
                   
               
               
                 Compound ID 
                 SMILES 
                 Average Activity 
               
               
                   
               
             
            
               
                 RNat355829 
                 C═C/C═C/CC1═C(C)[C@H](OC(═O)[C@@H]2 
                 0.99307826 
               
               
                   
                 [C@@H](C═C(C)C)C2(C)C)CC1═O 
                   
               
               
                 RNat241231 
                 C═C/C═C\CC1═C(C)[C@@H](OC(═O)[C@H]2 
                 0.98198923 
               
               
                   
                 [C@@H](/C═C(\C)OC(C)═O)C2(C)C)CC1═O 
                   
               
               
                 RNat282738 
                 C═C/C═C/CC1═C(C)[C@@H](OC(═O)[C@@H]2 
                 0.976296 
               
               
                   
                 [C@@H](/C═C(/C)C(═O)OC)C2(C)C)CC1═O 
                   
               
               
                 RNat156146 
                 C═C/C═C/CC1═C(C)[C@H](OC(═O)[C@H]2[C@H] 
                 0.98735285 
               
               
                   
                 (C═C(C)C)C2(C)C)CC1═O 
                   
               
               
                 RNat005837 
                 CC1(C)[C@@H](C═C(Cl)Cl)[C@H]1C(═O)O 
                 0.98601598 
               
               
                   
                 [C@@H](C#N)c1cccc(Oc2ccccc2)c1 
                   
               
               
                 RNat156180 
                 C═C/C═C/CC1═C(C)[C@H](OC(═O)[C@H]2[C@H] 
                 0.96289133 
               
               
                   
                 (/C═C(/C)C(═O)OC)C2(C)C)CC1═O 
                   
               
               
                 RNat305444 
                 C/C═C\CC1═C(C)[C@@H](OC(═O)[C@@H]2 
                 0.92737681 
               
               
                   
                 [C@@H](/C═C(/C)C(═O)OC)C2(C)C)CC1═O 
                   
               
               
                 RNat342851 
                 C═C/C═C\CC1═C(C)[C@@H](OC(═O)[C@H]2C 
                 0.9078102 
               
               
                   
                 [C@@H]2C═C(C)C)CC1═O 
                   
               
               
                 RNat163196 
                 CC1(C)[C@@H]([C@](C#N)(OC═O)c2cccc 
                 0.90075687 
               
               
                   
                 (Oc3ccccc3)c2)[C@@H]1/C═C(\Cl)C(F)(F)F 
                   
               
               
                 RNat051960 
                 CCOc1ccc(Oc2c(C)oc3cc(OCc4cccc(Oc5ccccc5)c4) 
                 0.87853138 
               
               
                   
                 ccc3c2═O)cc1 
                   
               
               
                 RNat346954 
                 C/C═C/CC1═C(C)[C@@H](OC(=O)[C@@H]2 
                 0.84369715 
               
               
                   
                 [C@@H](/C═C(\C)OC(C)═O)C2(C)C)CC1═O 
                   
               
               
                 RNat160096 
                 C/C═C/CC1═C(C)[C@@H](OC(=O)[C@@H]2 
                 0.82286606 
               
               
                   
                 [C@@H](/C═C(\C)C(═O)OC)C2(C)C)CC1═O 
                   
               
               
                 RNat001465 
                 C[C@@H](C(═O)[O−])c1cccc(Oc2ccccc2)c1 
                 0.82214451 
               
               
                 RNat303890 
                 C/C═C\CC1═C(C)[C@@H](OC(═O)[C@H]2 
                 0.81808064 
               
               
                   
                 [C@@H](C═C(C)C)C2(C)C)CC1═O 
                   
               
               
                 RNat001067 
                 CCOC(═O)[C@@H]1[C@H](C═C(C)C)C1(C)C 
                 0.79385727 
               
               
                 RNat001066 
                 CCOC(═O)[C@H]1[C@H](C═C(C)C)C1(C)C 
                 0.78535436 
               
               
                 RNat001064 
                 CCOC(═O)[C@H]1[C@@H](C═C(C)C)C1(C)C 
                 0.78502421 
               
               
                 RNat001065 
                 CCOC(═O)[C@@H]1[C@@H](C═C(C)C)C1(C)C 
                 0.78011319 
               
               
                 RNat220576 
                 CCOC(═O)C1C(C═C(C)C)C1(C)C 
                 0.77235109 
               
               
                 RNat383508 
                 CC(═O)OC(═O)[C@H]1[C@@H](C═C(C)C)C1(C)C 
                 0.72573267 
               
               
                 RNat277046 
                 COC(═O)/C(C)═C/[C@H]1[C@H](C(═O)OC)C1(C)C 
                 0.69778205 
               
               
                 RNat255691 
                 COC(═O)[C@@H]1[C@@H](C═C(C)C)C1(C)C 
                 0.60695771 
               
               
                 RNat044479 
                 [NH3+][C@@H](CC(═O)[O−])c1cccc(Oc2ccccc2)c1 
                 0.57584071 
               
               
                 RNat044478 
                 [NH3+][C@H](CC(═O)[O−])c1cccc(Oc2ccccc2)c1 
                 0.57288486 
               
               
                 RNat393014 
                 C═C/C═C\CC1═C(C)[C@@H](OC(═O)[C@H]2C 
                 0.55949569 
               
               
                   
                 [C@@H]2/C═C(\C)C(═O)OC)CC1═O 
               
               
                   
               
            
           
         
       
     
     In some embodiments, the average activity in Table CII is a predicted average activity. 
     One or more pesticide compounds may be used alone or in combination with other agents. The compounds of the disclosure may be combined with additional active agent, e.g., other known insecticides and the like. Such compositions may comprise various combinations of compounds as well as varying concentrations of the compound depending upon the insect/pest being targeted. 
     In some embodiments, the compounds in Table C and Table CII may be employed alone or in mixtures with one another and/or with such solid and/or liquid dispersible carrier vehicles, and/or with other known compatible active agents, including, for example, insecticides, acaricides, rodenticides, fungicides, bactericides, nematocides, herbicides, fertilizers, growth-regulating agents. In some variations, the pesticide compositions are formulated as solutions, emulsions, suspensions, powders, pastes, or granules. 
     EXAMPLES 
     The following examples are merely illustrative and are not meant to limit any embodiments of the present disclosure in any way. 
     Example 1 
     Repellent Effects of DEET on Mosquitoes 
     This Example demonstrates that  Aedes aegypti  detect and avoid DEET primarily using Olfaction. 
     Materials and Methods 
     Repellency is tested in mated and starved  Ae. aegypti  females using a hand-in-glove assay. Briefly, a gloved hand with an opening exposing skin odorants protected by 2 layers of netting was presented to mosquitoes for 5 min inside a cage and video taped for landing and avoidance responses. Mosquitoes were unable to bite due to the outer protective layer of netting and the inner layer of netting was treated with either test compound (10%) or solvent, such that mosquitoes were able to respond to volatiles but unable to make physical contact. The number of mosquitoes present for more than 5 seconds, and the numbers departing during the same period were counted from the videos at minutes 2, 3, 4, and 5 mins and repellency percentage and escape index calculated by comparing with similar numbers in solvent treated controls. 
     Percentage repellency=100×[1−(mean cumulative number of mosquitoes on the window of treatment for 5 seconds at time points 2, 3, 4, 5 min/mean cumulative number of mosquitoes that remained on window of solvent treatment for 5 seconds at time points 2, 3, 4, 5 min)].
 
Percentage present=average number of mosquitoes on window for 5 seconds at a given timepoint across trials. All values were normalized to percentage of the highest value for the comparison, which was assigned a 100 percent present.
 
Mean Escape Index=(Average Number of mosquitoes in treatment that landed yet left the mesh during a five second window over the following time points: 2 minutes, 3 minutes, 4 minutes, 5 minutes)/(Average Number of mosquitoes that landed yet left the mesh during a five second window over the same time points in (treatment+control)). Each time point has N=5 trials, 40 mosquitoes per trial, Except for EA, where N=4.
 
     Repellency is also tested in Two-choice heat attraction assay was performed by offering mosquitoes a choice between solvent and DEET treated mesh coupled with a heat stimulus. Heat stimuli for the assay was provided by two Hot Hands® Hand Warmers HH2 (Heat Max, Dalton, Ga.). A pair of heat sources, for test and control was prepared in this manner; 4 hand warmers were simultaneously activated by shaking in gloved hands to 37° C. The hand warmers were fitted snugly into a 100×15 mm petri dish (Fisher) base and covered with 15×15 cm polyester netting secured round the petri dish by a pair or 8 inch plastic cable ties (Gardner Bender, Milwaukee, Wis.) coupling to form a heat pad. Excess netting material was trimmed off round the edges of the petri dish but not the two loose ends of the cable ties. The heat pads were each covered with a 150×15 mm petri dish with a 10×7.5 cm window cut out of its base. This opening was now aligned in and secured in position with the heat pad top with the aid of the loose ends of the cable ties. The pair of large petri dish assembly was placed side by side with the window openings aligned to position. Another pair of 150×15 mm petri dish bases was placed next to the assembly to keep the arena in position and to act as base for test cage. Polyester nets (9×8 cm) treated with 500 μl solvent and DEET 3% concentration were suspended in air and solvent allowed evaporate. Each treated piece was placed between two 10×7.5 cm flexible magnets with 7.5×6.2 cm window frame. Three magnetic window frames were added on top. These solvent and odorant (DEET) treatment net-magnets were simultaneously placed over the 10×7.5 cm openings of the larger petri dishes on the heat pads to form a 2-choice arena. At the start of the assay, a test cage was gently set on its side aligned directly over the 2-choice arena. The pair of petri dish bases and the magnets always maintained a gap of ˜6 mm between the lower treated net and the test mosquito cage screen side thus ensuring no contact between mosquitoes and the treatments. Mosquitoes attracted by heat were thus either exposed to DEET and or acetone (solvent) treatment in a non-contact manner. The solvent and DEET positions were alternated between runs. Mosquito landing choices were during the assay and videos analyzed by counting the number of landings in snapshots of 1 minute interval from the second minute for the duration of the 5 minute trial. 
     Example 2 
     In-Silico Screening for Repellent Substitutes for DEET 
     In this Example, safe natural odors as repellents are identified using an in silico screen. 
     Materials and Methods 
     Odor compound libraries: A subset of ˜450,000 volatile compounds was assembled from defined origins including plants, humans, insects (El-Sayed, 2009), food flavours and a fragrance collection (Sigma-Aldrich, 2007) including many additional fruit and floral volatiles (Cork and Park, 1996; Curran et al., 2005; Gallagher et al., 2008; Knudsen et al., 2006; Logan et al., 2008; Meijerink et al., 2000; Zeng et al., 1991; Zeng et al., 1996). Chemicals were also selected from the various metabolite databases, such as the HMDB (http://www.hmdb.ca/), KEGG http://www.genome.jp/kegg/), Yeast Metabolome Database http://www.ymdb.ca), Bovine Metabolome Database (http://bmdb.wishartlab.com), and Plant Metabolites. 
     Chemical Informatics: Using a Sequential Forward Selection (SFS) approach 18 molecular descriptors from the 3,224 available from the Dragon package (Talete) were selected for their ability to increase the correlation between descriptor values and repellency. The Support Vector Machine (SVM) function from the R package was trained with the 18 descriptors for the training compound set using regression and a radial basis function kernel. We trained SVM models to learn physicochemical features of the confirmed ligands for a subset of ORs whose response profiles are currently better characterized (34 total). Different chemical features were encoded as binary fingerprints, Morgan/Circular, Shortest Path, and Hybridization. Chemical fingerprints can encode up to ˜1000 bits and many are possibly uninformative. Kullback-Leibler (KL) divergence was used to select only those bits that maximized the distance between active and inactive compounds in the training data set of known repellents or pyrethroids. Predictions from these models provided probability scores for new chemicals for each of the two categories. This work relied on the chemistry development kit (CDK) (Steinbeck et al., 2003) as well as its R interface (rcdk) (Guha and Rojas-Chertó). The trained SVM then screened the library of natural compounds we assembled (&gt;450,000) to identify additional chemicals that has one of the two activities. 
     Results 
     The 18 optimized-descriptors and SVM method were used to screen in-silico a large chemical library consisting of &gt;440,000 chemicals from a database called eMolecules of putative volatiles. Upon inspection, the top 1,000 predicted compounds (0.23% of hits) were found to represent a structurally diverse group of chemicals that retain some structural features of the known repellents ( FIGS.  3 A and  3 B ). Log P values of the 1,000 compounds were computed to identify ones that are predicted to be lipophilic (log P&gt;4.5) thus allowing for selection of other compounds that are less likely to pass through the skin barrier in topical applications (Walker et al., 2003) ( FIG.  3 B ). In addition, the predicted vapor pressures of these chemicals were computed since volatility may predict ability of long-term protection vs. increased spatial domain of action ( FIG.  3 B ). Taken together the results of the screen present a very large collection of novel predicted repellents with desirable properties, identified via a computationally guided search of odor space. 
     Although the in-silico screen bypasses the challenge of not knowing the protein target, the most significant challenge lies in identifying effective repellent substitutes for DEET that are affordable and safe and that can be rapidly approved for human use. In order to identify compounds that fit these criteria, an in-silico screen was applied to an assembled natural odor library consisting of &gt;3,000 chemicals identified as either originating from plants, insects, or vertebrate species or compounds already approved for human use as fragrances, cosmetics or flavors. Using the trained SVM and optimized descriptor set on the natural library, the top 150 ranked predicted repellent compounds were identified. Predicted repellents share similarity in some parts of the structure while providing a diverse set of compounds ( FIG.  3 C ). For example, several anthranilates and pyrazines were identified that represent novel groups of safe and natural compounds, although such compounds were absent from the training set. These 150 compounds were arranged by predicted log P and vapour pressure values to provide a high-priority list of candidates for behavioral testing ( FIG.  3 C ).