# Using rcellminer

#### 3 October 2020

# Contents

# 1 Overview

The NCI-60 cancer cell line panel has been used over the course of several decades as an anti-cancer drug screen. This panel was developed as part of the Developmental Therapeutics Program (DTP, http://dtp.nci.nih.gov/) of the U.S. National Cancer Institute (NCI). Thousands of compounds have been tested on the NCI-60, which have been extensively characterized by many platforms for gene and protein expression, copy number, mutation, and others (Reinhold, et al., 2012). The purpose of the CellMiner project (http://discover.nci.nih.gov/cellminer) has been to integrate data from multiple platforms used to analyze the NCI-60, and to provide a powerful suite of tools for exploration of NCI-60 data. While CellMiner is an unmatched resource for online exploration of the NCI-60 data, consideration of more specialized scientific questions often requires custom programming. The rcellminer R package complements the functionality of CellMiner, providing programmatic data access, together with functions for data visualization and analysis. These functions are approachable for even beginning R users, as illustrated by the initial examples below. The subsequent case studies, inspired by CellMiner-related publications, show how modest amounts of code can script specialized analyses, integrating multiple types of data to yield new scientific insights. rcellminer functions also provide robust building blocks for more extensive tools, as exemplifed by the package’s interactive Shiny applications.

# 2 Basics

## 2.1 Installation

    if (!requireNamespace("BiocManager", quietly=TRUE))
        install.packages("BiocManager")
    BiocManager::install("rcellminer")
    BiocManager::install("rcellminerData")

## 2.2 Getting Started

Load rcellminer and rcellminerData packages:

    library(rcellminer)
    library(rcellminerData)

A list of all accessible vignettes and methods is available with the following command.

    help.search("rcellminer")

## 2.3 Searching for Compounds

The NSC number is a numeric identifier for substances submitted to the National Cancer Institute (NCI) for testing and evaluation. It is a registration number for the Developmental Therapeutics Program (DTP) repository, and it is used as the unique identifier for compounds in the CellMiner database. NSC stands for National Service Center.

rcellminer allows users to quickly search for NSC IDs by compound name or partial name. For example, many kinase inhibitors end with the suffix “nib”. Users can quickly search NSCs for compound names with this suffix; queries are case insensitive and are treated as regular expressions.

    searchForNscs("nib$")

    ##  Fostamatinib     Semaxanib     Gefitinib     Erlotinib     Lapatinib
    ##      "365798"      "696819"      "715055"      "718781"      "727989"
    ##     Dasatinib     Pazopanib   Selumetinib      Imatinib     Lapatinib
    ##      "732517"      "737754"      "741078"      "743414"      "745750"
    ##     Nilotinib     Sunitinib      Afatinib     Pazopanib    Crizotinib
    ##      "747599"      "750690"      "750691"      "752782"      "756645"
    ##  Cabozantinib      Axitinib    Trametinib     Ponatinib     Gefitinib
    ##      "757436"      "757441"      "758246"      "758487"      "759856"
    ##     Dasatinib    Vandetanib  Cabozantinib   Vemurafenib     Ibrutinib
    ##      "759877"      "760766"      "761068"      "761431"      "761910"
    ##    Dabrafenib     Bosutinib     Masitinib   Quizartinib     Motesanib
    ##      "764134"      "765694"      "755400"      "756647"      "760843"
    ##     Tivozanib    Linsitinib   Saracatinib  Lestaurtinib     Alectinib
    ##      "758007"      "756652"      "758872"      "772196"      "764040"
    ##     Alectinib     Dovitinib     Foretinib    Amuvatinib    Tipifarnib
    ##      "764821"      "759661"      "755775"      "754349"      "760444"
    ##   Refametinib    Fedratinib     Bosutinib     Cediranib    Lenvatinib
    ##      "765866"      "767600"      "755389"      "755606"      "755980"
    ##     Intedanib     Neratinib     Sapitinib    Tivantinib    Tandutinib
    ##      "756659"      "757439"      "758005"      "758242"      "760841"
    ##    brigatinib    Crenolanib      Brivanib    Gandotinib    Varlitinib
    ##      "761191"      "763526"      "764481"      "764820"      "764823"
    ##   Dacomitinib   Momelotinib  Fostamatinib     Bafetinib    Rebastinib
    ##      "765888"      "767598"      "772992"      "773263"      "774831"
    ##     Telatinib   Encorafenib    Defactinib   Osimertinib   spebrutinib
    ##      "776017"      "778304"      "778364"      "779217"      "780020"
    ##     Volitinib    Defactinib    Poziotinib   altiratinib    brigatinib
    ##      "782121"      "782549"      "783296"      "784590"      "787457"
    ##  gilteritinib     Bafetinib  sitravatinib Acalabrutinib     olmutinib
    ##      "787846"      "788186"      "788203"      "791164"      "792848"
    ##    ensartinib   ulixertinib    Sulfatinib  zanubrutinib
    ##      "793150"      "797771"      "797937"      "799318"

## 2.4 Profile Visualization

Often, it is useful for researchers to plot multiple data profiles next to each other in order to visually identify patterns. Below are examples for the visualization of various profiles: single drugs and multiple drugs, as well as molecular profiles and combinations of drug and molecular profiles.

    # Get Cellminer data
    drugAct <- exprs(getAct(rcellminerData::drugData))
    molData <- getMolDataMatrices()

    # One drug
    nsc <- "94600"
    plots <- c("drug")
    plotCellMiner(drugAct, molData, plots, nsc, NULL)

    # One expression
    gene <- "TP53"
    plots <- c("exp")
    plotCellMiner(drugAct, molData, plots, NULL, gene)

    # Two drugs: Irinotecan and topotecan
    nsc <- c("616348", "609699")
    plots <- c("drug", "drug")
    plotCellMiner(drugAct, molData, plots, nsc, NULL)

    # Two genes
    # NOTE: subscript out of bounds Errors likely mean the gene is not present for that data type
    gene <- c("TP53", "MDM2")
    plots <- c("exp", "mut", "exp")
    plotCellMiner(drugAct, molData, plots, NULL, gene)

    # Gene and drug to plot
    nsc <- "609699"
    gene <- "SLFN11"
    plots <- c("exp", "cop", "drug")
    plotCellMiner(drugAct, molData, plots, nsc, gene)

### 2.4.1 Visualizing Drug Sets

For related drugs, it is often useful to visualize a summary of drug activity. rcellminer allows you to easily plot a drug set’s average activity z-score pattern over the NCI-60, together with 1 standard deviation error bars to gauge variation in response behavior.

    # Get CellMiner data
    drugAct <- exprs(getAct(rcellminerData::drugData))

    drugs <- searchForNscs("camptothecin")
    drugAct <- drugAct[drugs,]
    mainLabel <- paste("Drug Set: Camptothecin Derivatives, Drugs:", length(drugs), sep=" ")

    plotDrugSets(drugAct, drugs, mainLabel)

## 2.5 Structure Visualization

Drug compound structures are provided as annotations for drug compounds. The structures of CellMiner compounds can be visualized and compared using the rcdk package.

    drugAnnot <- getFeatureAnnot(rcellminerData::drugData)[["drug"]]
    drugAnnot[1:5, "SMILES"]

    ## [1] "CC1=CC(=O)C=CC1=O"
    ## [2] "CCCCCCCCCCCCCCCc1cc(O)ccc1N"
    ## [3] "[Cl-].CN(C)CCC(=O)c1ccccc1"
    ## [4] "C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2"
    ## [5] "OC(=O)CCCc1ccccc1"

# 3 Working with Additional Drug Information

## 3.1 Mechanism of action (MOA)

rcellminer provides the mechanism of action (MOA) category for compounds for which this information is available. The MOA specifies the biochemical targets or processes that a compound affects. MOAs are indicated by CellMiner abbreviations, though more detailed descriptions can be obtained as indicated below.

### 3.1.1 Get MOA information

Find known MOA drugs and organize their essential information in a table.

    # getFeatureAnnot() returns a named list of data frames with annotation data
    # for drugs ("drug") and drug activity repeat experiments ("drugRepeat").
    drugAnnot <- getFeatureAnnot(rcellminerData::drugData)[["drug"]]

    # Get the names and MOA for compounds with MOA entries
    knownMoaDrugs <- unique(c(getMoaToCompounds(), recursive = TRUE))
    knownMoaDrugInfo <- data.frame(NSC=knownMoaDrugs, stringsAsFactors = FALSE)
    knownMoaDrugInfo$Name <- drugAnnot[knownMoaDrugInfo$NSC, "NAME"]

    # Process all NSCs
    knownMoaDrugInfo$MOA <- sapply(knownMoaDrugInfo$NSC, getMoaStr)

    # Order drugs by mechanism of action.
    knownMoaDrugInfo <- knownMoaDrugInfo[order(knownMoaDrugInfo$MOA), ]

    # Drug_MOA_Key data frame provides further details on MOA abbrevations.
    Drug_MOA_Key[c("A2", "A7"), ]

## 3.2 Drug Activity

Additionally, rcellminer provides GI50 (50% growth inhibition) values for the compounds in the database. GI50 values are similar to IC50 values, which are the concentrations that cause 50% growth inhibition, but have been renamed to emphasize the correction for the cell count at time zero. Further details on the assay used are available on the DTP website.

### 3.2.1 Get GI50 values

Compute GI50 data matrix for known MOA drugs.

    negLogGI50Data <- getDrugActivityData(nscSet = knownMoaDrugInfo$NSC)

    gi50Data <- 10^(-negLogGI50Data)

Construct integrated data table (drug information and NCI-60 GI50 activity).

    knownMoaDrugAct <- as.data.frame(cbind(knownMoaDrugInfo, gi50Data), stringsAsFactors = FALSE)

    # This table can be written out to a file
    #write.table(knownMoaDrugAct, file="knownMoaDrugAct.txt", quote=FALSE, sep="\t", row.names=FALSE, col.names=TRUE, na="NA")

# 4 Use Cases

## 4.1 Pattern Comparison

In this example, we construct and visualize a composite gene inactivation pattern for the widely studied PTEN tumor suppressor gene, integrating gene expression, copy, and mutation data. The composite pattern is then used to identify compounds with correlated activity patterns.

    # Gene of interest
    gene <- "PTEN"

    # Get Data
    drugAct <- exprs(getAct(rcellminerData::drugData))
    molData <- getMolDataMatrices()

    # Get the cell lines names for cell lines meeting particular thresholds
    copKnockdown <- names(which(molData[["cop"]][paste0("cop", gene), ] < -1))
    expKnockdown <- names(which(molData[["exp"]][paste0("exp", gene), ] < -1.5))
    mutKnockdown <- names(which(molData[["mut"]][paste0("mut", gene), ] == 1))

    # Make composite pattern
    pattern <- rep(0, length(molData[["cop"]][paste0("cop", gene), ]))
    names(pattern) <- names(molData[["cop"]][paste0("cop", gene), ])
    tmp <- Reduce(union, list(copKnockdown, expKnockdown, mutKnockdown))
    pattern[tmp] <- 1

    # Composite plot data
    extraPlot <- list()
    extraPlot[["title"]] <- "Composite Pattern"
    extraPlot[["label"]] <- "Knockdown Composite (Binary)"
    extraPlot[["values"]] <- pattern

    # Plot data
    plotCellMiner(molData=molData, plots=c("cop", "exp", "mut"), gene=gene, extraPlot=extraPlot)

    # Significant drug correlations to FDA-approved/Clinical trial drugs
    # getFeatureAnnot() returns a named list of data frames with annotation data
    # for drugs ("drug") and drug activity repeat experiments ("drugRepeat").
    drugAnnot <- getFeatureAnnot(rcellminerData::drugData)[["drug"]]
    tmpDA <- drugAnnot[drugAnnot$FDA_STATUS != "-", c("NSC", "FDA_STATUS")]

    tmpDrugAct <- drugAct[rownames(drugAct) %in% tmpDA$NSC,]

    results <- patternComparison(pattern, tmpDrugAct)
    sigResults <- results[results$PVAL < 0.01, ]

    # Get names of drugs that are FDA approved or in clinical trials
    getDrugName(rownames(sigResults))

    ##                                                                                                                                                                                                     623753
    ##                                                                                                                                                                                                "STK021220"
    ##                                                                                                                                                                                                     695605
    ##                                                                                                        "3-[3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(dimethylamino)cyclobut-3-ene-1,2-dione"
    ##                                                                                                                                                                                                     678964
    ##                                                                                                                                                 "Methyl (Z)-3-(3,5-dioxo-1,2,4-triazin-2-yl)prop-2-enoate"
    ##                                                                                                                                                                                                     671332
    ##                                                                                                                                                    "N',2-Bis(2-bromo-4-methylphenyl)diazenecarbohydrazide"
    ##                                                                                                                                                                                                     698983
    ##                                                                                                                           "1-[[2-(9-Bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]amino]-3-cyclohexyl-thiourea"
    ##                                                                                                                                                                                                     107067
    ##                                                                                                                                                                                             "Tirandamycin"
    ##                                                                                                                                                                                                     641238
    ##                                                                                                         "N-(4-Chloro-2-methylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide"
    ##                                                                                                                                                                                                     655276
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     766755
    ##                                                                                                                                                                                          "mmv malaria box"
    ##                                                                                                                                                                                                     643779
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     625612
    ##                                                                "6-(2-((5-((2-((5-Cyanopentyl)oxy)ethoxy)methyl)-2,2-bis(7-(3,5-di-tert-butylphenyl)heptyl)-1,3-dioxolan-4-yl)methoxy)ethoxy)hexanenitrile"
    ##                                                                                                                                                                                                     736356
    ##                                                                                                    "(2E)-2-Cyano-2-(6-oxo-2,5-dihydro-[1,2,4]triazolo[3,4-a]phthalazin-3-ylidene)-N-phenylethanethioamide"
    ##                                                                                                                                                                                                     633321
    ##                                                                                                              "7-Methoxy-5-oxo-2,3,10,10a-tetrahydro-5H-[1,3]oxazolo[3,2-b]isoquinoline-10-carboxylic acid"
    ##                                                                                                                                                                                                     679046
    ##                                                                                                                        "(3-Iodo-2,2,4,4-tetraoxido-1,5,2,4-dioxadithiepan-3-yl)(naphthalen-2-yl)methanone"
    ##                                                                                                                                                                                                     719416
    ##                                                                                                                                     "2-Hydroxy-5-(4-methoxyphenyl)-5,11-dihydro-6h-benzo[b]carbazol-6-one"
    ##                                                                                                                                                                                                     705028
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                      19987
    ##                                                                                                                                                                                                   "meprdl"
    ##                                                                                                                                                                                                     689136
    ##                                                                                  "4-(4-Methoxyphenyl)-9-propan-2-yl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione"
    ##                                                                                                                                                                                                     679048
    ##                                                                                                                       "(3-Bromo-2,2,4,4-tetraoxido-1,5,2,4-dioxadithiepan-3-yl)(naphthalen-1-yl)methanone"
    ##                                                                                                                                                                                                     690690
    ##                                                                                                                                                        "Ethyl 3-(5-amino-4-cyano-1,3-oxazol-2-yl)acrylate"
    ##                                                                                                                                                                                                     707021
    ##                                                                                                                                "2,5-Bis[(2,4,6-trimethylphenyl)sulfonyl]-1,6-dioxa-2,5-diazacycloundecane"
    ##                                                                                                                                                                                                     636114
    ##                                                                                                                                                     "1,3,5-Triazine-2,4-dithiol, 6-(3,4-dichlorophenoxy)-"
    ##                                                                                                                                                                                                     107680
    ##                                                                                                                                                                                    "Flumethasone Pivalate"
    ##                                                                                                                                                                                                     703306
    ##                                                                                                                       "4-[Bis(2-cyanoethyl)amino]-N'-(4-fluorophenyl)-N-phenyliminobenzenecarboximidamide"
    ##                                                                                                                                                                                                     700642
    ##                                                                                                     "1,3-Bis[5-[1-(chloromethyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-2-methyl-pyrazol-3-yl]urea"
    ##                                                                                                                                                                                                     401414
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     649148
    ##                                                                                                                                                     "N~2~-(3,4,5-Trimethoxyphenyl)-2,7-quinoxalinediamine"
    ##                                                                                                                                                                                                     335995
    ##                                                                     "(7,12,13,14-Tetraacetyloxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl) acetate"
    ##                                                                                                                                                                                                     734133
    ##                                                                                                                                              "6-(2',5'-dichloro-phenyl)-4(4'-flouro-phenyl) - 1H -pyra..."
    ##                                                                                                                                                                                                     637528
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     704128
    ##                                                                                                                                                                               "IKESWEOGHPMERW-WSOKHJQSSA-"
    ##                                                                                                                                                                                                     679047
    ##                                                                                                                                 "Naphthalen-1-yl(2,2,4,4-tetraoxido-1,5,2,4-dioxadithiepan-3-yl)methanone"
    ##                                                                                                                                                                                                     642940
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     627760
    ##                                                                                                                                              "2'Phenyl-17a-aza-D-homo-5-androsteno[17,16-c]pyrazol-3.b..."
    ##                                                                                                                                                                                                     129925
    ##                                                                                                                                               "2-[(2-Hydroxynaphthalen-1-yl)amino]-4-methylpentanoic acid"
    ##                                                                                                                                                                                                     722177
    ##                                                                                                                                              "2-[3,5-(dimethoxy)anilino]-3-phenyl-5,7-diammino quinoxa..."
    ##                                                                                                                                                                                                     699400
    ##                                                                                                   "1'-(2-Trimethylsilylethoxymethyl)-1-[tri(propan-2-yl)silylmethyl]spiro[cyclohexene-6,3'-indole]-2'-one"
    ##                                                                                                                                                                                                     632244
    ##                                                                                                                                                                                                "STK074931"
    ##                                                                                                                                                                                                     694256
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     628946
    ##                                                                                                                              "5,6-Dimethoxy-9-(methylthio)furo[3',4':4,5]cyclopenta[1,2,3-ij]isoquinoline"
    ##                                                                                                                                                                                                     642942
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     319467
    ##                                                                                                                                                                                        "Maybridge3_004599"
    ##                                                                                                                                                                                                     653015
    ##                                                                                                            "2-Chloro-1-((4-hydroxy-6-methyl-2-pyrimidinyl)amino)-4-(3,4,5-trimethoxyphenyl)-3-azetidinone"
    ##                                                                                                                                                                                                     727450
    ##                                                                                                                                          "1-[4-[[2-(Benzotriazol-1-yl)quinolin-4-yl]amino]phenyl]ethanone"
    ##                                                                                                                                                                                                     668024
    ##                                                                                                                                 "Dibenzyl 2,2-bis((1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl)malonate"
    ##                                                                                                                                                                                                     667456
    ##                                                                                                                                                                   "2-Phenyl-4H-1,4-benzothiazine-3-thione"
    ##                                                                                                                                                                                                     704083
    ##                                                                                                                 "N-[(2-Methoxyphenyl)methyl]-1,1-dioxo-2-phenyl-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-imine"
    ##                                                                                                                                                                                                     671372
    ##                                                                                                                                                                                          "AN-689/41741230"
    ##                                                                                                                                                                                                     689139
    ##                                                                    "4-(4-Methoxyphenyl)-16-methyl-9-propan-2-yl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-tetraene-3,5-dione"
    ##                                                                                                                                                                                                     681538
    ##                                                                                                                                   "3-Benzyl-4-[(E)-(2-chlorophenyl)methyleneamino]-1H-1,2,4-triazol-5-one"
    ##                                                                                                                                                                                                     693129
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     667468
    ##                                                                                                                                                     "3,5-Dihydro-2H-benzo[i][1,5]benzothiazepine-4-thione"
    ##                                                                                                                                                                                                     681320
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     653010
    ##                                                                                                                     "2-{[2-Chloro-4-(3-nitrophenyl)-3-oxoazetidin-1-yl]amino}-6-methylpyrimidin-4(1H)-one"
    ##                                                                                                                                                                                                     740124
    ##                                                                                                                                          "5-(4-Chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one"
    ##                                                                                                                                                                                                     705874
    ##                                                                                                                                              "1,1-Diphenyl-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]urea"
    ##                                                                                                                                                                                                     682816
    ##                                                                 "10,18-Dioxa-2,26,32-triazapentacyclo[25.2.2.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,19,21,23,25,27(31),28-tetradecaene"
    ##                                                                                                                                                                                                     737618
    ##                                                                                                                                   "N-([1]Benzofuro[2,3-b]quinolin-11-yl)-N',N'-dimethylethane-1,2-diamine"
    ##                                                                                                                                                                                                     105444
    ##                                                                                                                    "1-((4'-((1-Cyanocyclopentyl)amino)[1,1'-biphenyl]-4-yl)amino)cyclopentanecarbonitrile"
    ##                                                                                                                                                                                                     643476
    ##                                                                                                                                             "[3-(Ethoxymethyl)-2,6-dihydro-1,3,5-oxadiazin-4-yl]cyanamide"
    ##                                                                                                                                                                                                     715589
    ##                                                                              "2-[[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-ol;(Z)-but-2-enedioic acid"
    ##                                                                                                                                                                                                     740115
    ##                                                                                                                                              "Ethyl 3-methyl-7-trifluoromethylquinoxaline-4-oxide 2-ca..."
    ##                                                                                                                                                                                                     723427
    ##                                                                                                                                              "2-(para-hydroxyphenyl)-1-[(6,7-dimethoxy-2-(2-thienyl)-4..."
    ##                                                                                                                                                                                                     645569
    ##                                                                                                                                                              "Trimethylstannyl 2-acetoxy-2-phenyl-acetate"
    ##                                                                                                                                                                                                     705847
    ##                                                                                                                                               "(1,3-Dimethyl-2,3-dihydro-1,5-benzodiazepin-4-yl)hydrazine"
    ##                                                                                                                                                                                                     702422
    ##                                                                                                                                                         "1,3-Bis[(E)-dimethylsulfamoyliminomethyl]benzene"
    ##                                                                                                                                                                                                     699760
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     704376
    ##                                                                                                "(5Z)-5-[[4-[(2R)-4-Aminobutan-2-yl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrol-2-one"
    ##                                                                                                                                                                                                     647338
    ##                                                                                                                                            "5-Chloro-5-methoxy-2-(4-methoxyphenyl)cyclohexanecarbaldehyde"
    ##                                                                                                                                                                                                     718800
    ##                                                                       "(2S)-N-[(2S)-1-[2-(5-Methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide"
    ##                                                                                                                                                                                                     671545
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     717561
    ##                                                                                                                                                                                             "C28H28BrN3O3"
    ##                                                                                                                                                                                                     670825
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                      52389
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                      66380
    ##                                                                                                             "[2-Amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-trimethylazanium;chloride"
    ##                                                                                                                                                                                                     676748
    ##                                                                                                                                                              "2-Diethoxyphosphoryl-N-methyl-butan-2-amine"
    ##                                                                                                                                                                                                     606295
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     697865
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     727676
    ##                                                                                                                                                                                             "DL-Thiorphan"
    ##                                                                                                                                                                                                     702652
    ##                                                                                                                                                "2-[2-(Benzoyloxymethyl)-1,3-benzothiazol-6-yl]acetic acid"
    ##                                                                                                                                                                                                     697696
    ##                                                                                                                                                                      "tris(2-furyl)-oxo-[?]dicarbonitrile"
    ##                                                                                                                                                                                                      13316
    ##                                                                                                                                                "(2-(4-chlorophenyl)quinolin-4-yl)(piperidin-2-yl)methanol"
    ##                                                                                                                                                                                                     671352
    ##                                                                                                                               "3-(4-(Dimethylamino)phenyl)-4,5-bis(phenylimino)-1,3-thiazolidine-2-thione"
    ##                                                                                                                                                                                                     743065
    ##                                                                                                                 "2-[[3-(Dimethylamino)propyl-propan-2-ylamino]methyl]-4-iodo-6-methylphenol;hydrochloride"
    ##                                                                                                                                                                                                     660850
    ##                                                                                                                      "2-(Methoxyimino)-N-(1,3-thiazol-5-yl)-2-(2-(tritylamino)-1,3-thiazol-4-yl)acetamide"
    ##                                                                                                                                                                                                     645455
    ##                                                                                                                                   "4-Methyl-1,2-bis(trifluoromethyl)-1,2,3,6-tetrahydro-1,2-diphosphinine"
    ##                                                                                                                                                                                                     645468
    ##                                                                                                                                                        "[1,3]Benzoxathiepino[5,4-d]pyrimidine 5,5-dioxide"
    ##                                                                                                                                                                                                     697869
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     651703
    ##                                                                                                           "4-(5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one"
    ##                                                                                                                                                                                                     653950
    ##                                                                                                                "3-Bromo-N-(4-methylphenyl)sulfonyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-3-carboxamide"
    ##                                                                                                                                                                                                     655458
    ##                                                                                                                                                         "3-Methyl-1,5-dioxido-1,5-naphthyridine-1,5-diium"
    ##                                                                                                                                                                                                     617369
    ##                                                                                                                                               "[(E)-3-Trimethylsilylpent-3-enyl] 4-methylbenzenesulfonate"
    ##                                                                                                                                                                                                     649577
    ##                                                                                                                "2-(2,2-Dimethyl-4-oxo-3,10-dihydro-1H-phenothiazin-3-yl)-N-(3-nitrophenyl)-2-oxoacetamide"
    ##                                                                                                                                                                                                     694095
    ##                                                                                                                                                                  "1-(Bis(acetyloxy)amino)-4-methylbenzene"
    ##                                                                                                                                                                                                     645877
    ##                                                                                                            "N-(2-Chloro-5-methylphenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanamide"
    ##                                                                                                                                                                                                     643498
    ##                                                                                                                                                     "N-Methyl-N'-(methylsulfamoyl)benzenesulfonohydrazide"
    ##                                                                                                                                                                                                     638373
    ##                                                                                                                                              "Chloro(cyclohexanecarboxylato)bis(1-phenyl- 1,3-butanedi..."
    ##                                                                                                                                                                                                     671394
    ##                                                                                                                                              "1-p-Anisyl-3-(N,N-dimethyl-p-aminophenyl)-4,5-bis(p-anis..."
    ##                                                                                                                                                                                                     707463
    ##                                                                                                 "2-(3,4-Dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide;bromide"
    ##                                                                                                                                                                                                     685189
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     741087
    ##                                                                                                                                              "6-(o-ethyl-2?-morpholino)-7-(p-methoxycinnamoyl)-3-methy..."
    ##                                                                                                                                                                                                     657809
    ##                                                                                                                                                 "N-Methyl-6-(exo)-cyano[3.2.1]-8-azabicyclooct-3-en-2-one"
    ##                                                                                                                                                                                                     669992
    ##                                                                                                                                                           "4-Benzyl-2-(2-thienyl)-4,5-dihydro-1,3-oxazole"
    ##                                                                                                                                                                                                     137633
    ##                                                                                                                                         "2-Bromo-N-[(2-imino-4-methyl-1,3-thiazol-5-ylidene)amino]aniline"
    ##                                                                                                                                                                                                     653009
    ##                                                                                                                     "2-{[2-Chloro-4-(4-nitrophenyl)-3-oxoazetidin-1-yl]amino}-6-methylpyrimidin-4(1H)-one"
    ##                                                                                                                                                                                                     709906
    ##                                                                                                                  "(3s,6r)-1,4-Bis(4-methoxybenzyl)-3-(1-methylethyl)-6-prop-2-yn-1-ylpiperazine-2,5-dione"
    ##                                                                                                                                                                                                     617576
    ##                                                                                                                         "2,4-Dichloro-6-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenolate;iron(2+)"
    ##                                                                                                                                                                                                     706476
    ##                                                                                                                                                                                            "Remangilone C"
    ##                                                                                                                                                                                                     727287
    ##                                                                                                                           "3-Methylsulfanyl-5-[(1R,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]-1H-pyrazole"
    ##                                                                                                                                                                                                     699431
    ##                                                                                                                                         "3,5-Bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzonitrile"
    ##                                                                                                                                                                                                     710006
    ##                                                                                                                        "[5-Methyl-4-(phenylcarbamothioyl)-2-propan-2-ylphenyl] N-naphthalen-1-ylcarbamate"
    ##                                                                                                                                                                                                     115497
    ##                                                                                                                                                                                                 "toxifren"
    ##                                                                                                                                                                                                     699029
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     705023
    ##                                                                              "[(2S,4R,10R,12S)-3,11-Dioxahexacyclo[7.7.2.02,4.05,18.010,12.013,17]octadeca-1(16),5,7,9(18),13(17),14-hexaen-6-yl] acetate"
    ##                                                                                                                                                                                                     652128
    ##                                                                                                                                       "3-Diisopropoxyphosphoryl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazole"
    ##                                                                                                                                                                                                     622677
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     403801
    ##                                                                                                                                                                "1-Bis(4-chlorophenoxy)phosphorylaziridine"
    ##                                                                                                                                                                                                     693718
    ##                                                                                                                                                  "1-Benzyl 2-methyl 5-thioxo-1,2-pyrrolidinedicarboxylate"
    ##                                                                                                                                                                                                     653037
    ##                                                                                                                      "N-[3-Chloro-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-azetidin-1-yl]-2-hydroxy-benzamide"
    ##                                                                                                                                                                                                     671348
    ##                                                                                                                                                             "N',2-Bis(4-bromophenyl)diazenecarbohydrazide"
    ##                                                                                                                                                                                                     623731
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     707482
    ##                                                                                                                                                                                                   "SNC-67"
    ##                                                                                                                                                                                                     700221
    ##                                                                                                                                                   "1-(4-Methoxyphenyl)-5-phenyl-2,3-bis(2-thienyl)pyrrole"
    ##                                                                                                                                                                                                     204667
    ##                                                                                                                                                   "4-(((2-Fluoroanilino)carbonyl)amino)benzenesulfonamide"
    ##                                                                                                                                                                                                     356903
    ##                                                                                                                   "3-[(2E)-3-(2H-1,3-Benzodioxol-5-yl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one"
    ##                                                                                                                                                                                                     627677
    ##                                                                                                                                                  "4-Benzyl-2-phenyl-pyrazolo[4,3-c]isoquinolin-4-ium-3-ol"
    ##                                                                                                                                                                                                     641225
    ##                                                                                                  "N-(6-Methyl-1,3-benzothiazol-2-yl)-4-naphthalen-2-yl-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide"
    ##                                                                                                                                                                                                     643032
    ##                                                                                                                                                                   "m-Phenoxy-.alpha.-phenylcinnamonitrile"
    ##                                                                                                                                                                                                      94783
    ##                                                                                                                "4-[15-(4-Hydroxy-3-methoxy-phenyl)-1,3,14,16-tetrathiacyclohexacos-2-yl]-2-methoxy-phenol"
    ##                                                                                                                                                                                                     655765
    ##                                                              "(4Br,12aS)-2-[2-(diethylamino)ethyl]-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione;hydrochloride"
    ##                                                                                                                                                                                                     736156
    ##                                                                                                                  "3-(3-Chloro-4-fluorophenyl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole"
    ##                                                                                                                                                                                                     723330
    ##                                                                                                                                              "(9R,11R,15R)-4,5-Dibromo-1H-pyrrole-2-carboxylic acid (6..."
    ##                                                                                                                                                                                                     704873
    ##                                                                                                                           "(4Z)-4-[(2-Hydroxyphenyl)methylidene]-2-(2-phenylhydrazinyl)-1H-imidazol-5-one"
    ##                                                                                                                                                                                                     665774
    ##                                                                                                                "8-(3-(2-(4-Fluorophenyl)-1,3-dioxolan-2-yl)propyl)-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol"
    ##                                                                                                                                                                                                     658098
    ##                                                                            "[4-[1,2-Bis(propan-2-ylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl 2-methylpropanoate;iodide"
    ##                                                                                                                                                                                                     628199
    ##                                                                                                                                                                                              "EN300-79332"
    ##                                                                                                                                                                                                     642904
    ##                                                                                                                                                                          "7-Methyl-coumarin-4-acetic acid"
    ##                                                                                                                                                                                                     724322
    ##                                                                                                                                                                                                "Pyrazol-F"
    ##                                                                                                                                                                                                     671969
    ##                                                                                                                           "N-(2-Methylphenyl)-N'-(2,2,2-trifluoro-1-methoxy-1-(trifluoromethyl)ethyl)urea"
    ##                                                                                                                                                                                                     732191
    ##                                                                                                     "(3E)-3-[[6-(4-Chlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-1H-indol-2-one"
    ##                                                                                                                                                                                                     710906
    ##                                                                                               "4,6-Dinitro-5-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1,3-dihydrobenzimidazol-2-one"
    ##                                                                                                                                                                                                     662566
    ##                                                                                                                                                                              "LPOQYIAWZPQUSJ-UHFFFAOYSA-N"
    ##                                                                                                                                                                                                     698211
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     730231
    ##                                                                                                                                              "(2Z,6E,10E)-3-allyl-7,11,15-trimethylhexadeca-2,6,10,14-..."
    ##                                                                                                                                                                                                     726272
    ##                                                                                                        "3-[(4-Chlorophenoxy)methyl]-6-(4-fluoro-3-phenoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole"
    ##                                                                                                                                                                                                     665379
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     729115
    ##                                                                                                                                              "2-[4-amino-6-(5-ethyl-4-methyl-4,5-dihydro-1H-pyrazol-1-..."
    ##                                                                                                                                                                                                     361668
    ##                                                                                                                     "N-[6-(3,5-Bis-trifluoromethyl-benzenesulfonylamino)-2-oxo-2H-chromen-3-yl]-acetamide"
    ##                                                                                                                                                                                                     654289
    ##                                                                                                                                                                                                "C23H25NO2"
    ##                                                                                                                                                                                                     701303
    ##                                                                                                                                                                                              "Rubrolide A"
    ##                                                                                                                                                                                                     706180
    ##                                                                                                              "2-[2-(Benzotriazol-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine"
    ##                                                                                                                                                                                                     727472
    ##                                                                                                                                             "1-[4-[(6-Methoxy-2-phenylquinolin-4-yl)amino]phenyl]ethanone"
    ##                                                                                                                                                                                                     671368
    ##                                                                                                                      "N-Phenyl-2-(3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene)ethanethioamide"
    ##                                                                                                                                                                                                     603976
    ##                                                                                                                    "2-[4-(9-Fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol"
    ##                                                                                                                                                                                                     706415
    ##                                                                                                                                                 "4-(Benzhydrylideneamino)-5-methyl-2h-1,2,4-triazol-3-one"
    ##                                                                                                                                                                                                     735441
    ##                                                                                                                                                       "4-[2-[2-(6-Hydroxyhex-1-ynyl)phenyl]ethynyl]phenol"
    ##                                                                                                                                                                                                      83217
    ##                                                                                                                                                                              "wln: zswor cz dssr bz doszw"
    ##                                                                                                                                                                                                     360494
    ##                                                                                                                           "1-(4-Chlorophenyl)-4,9-dioxo-4,9-dihydro-1H-benzo[f]indazole-3-carboxylic acid"
    ##                                                                                                                                                                                                     703850
    ##                                                                                                                                                                                                "STK092790"
    ##                                                                                                                                                                                                     668890
    ##                                                                                                                              "Methyl 2-((4-(((benzyloxy)carbonyl)amino)butanoyl)amino)-3-phenylpropanoate"
    ##                                                                                                                                                                                                     625639
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     699782
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     707467
    ##                                                                                                             "(E)-But-2-enedioic acid;tert-butyl N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]carbamate"
    ##                                                                                                                                                                                                     743186
    ##                                                                                                                                                                       "5,5'-difluoro-3,3'-dithiobisindole"
    ##                                                                                                                                                                                                     706993
    ##                     "2-[[(8R,9S,10R,13S,14S,17R)-17-Ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]ethyl 9-oxo-10H-acridine-4-carboxylate"
    ##                                                                                                                                                                                                     727740
    ##                                                                                                                                              "3-chloro-1-(2-chlorophenyl)-4-(3-hydroxyanilino)-2,5-dih..."
    ##                                                                                                                                                                                                     720486
    ##                                                                                                         "N-[2-(Dimethylamino)ethyl]-2-hydroxy-6,11-dioxo-5-(2-phenylethyl)benzo[b]carbazole-1-carboxamide"
    ##                                                                                                                                                                                                     150527
    ##                                                                                                                                                                                                 "fluderma"
    ##                                                                                                                                                                                                     741428
    ##                                                                                                                                              "furan-2-yl-(1-oxy-3,7-bis-trifluoromethyl-quinoxalin-2-y..."
    ##                                                                                                                                                                                                     704881
    ##                                                                                                         "1-[4-Azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3-(4-bromobutyl)-5-methyl-pyrimidine-2,4-dione"
    ##                                                                                                                                                                                                     664017
    ##                                                                                                                                         "1'-Acetyl-2-methylspiro[3H-pyrrole-5,4'-3H-quinoline]-2',4-dione"
    ##                                                                                                                                                                                                     743271
    ##                                                                                                                                                                                               "Z223639772"
    ##                                                                                                                                                                                                     669515
    ##                                                                                     "5-O-(1,3-Dinitrooxypropan-2-yl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate"
    ##                                                                                                                                                                                                     699783
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     699785
    ##                                                                                                                                                       "O1-ethyl O4-[(E)-2-nitrovinyl] (E)-but-2-enedioate"
    ##                                                                                                                                                                                                     666532
    ##                                                                                                                                                "(3-(Cyclopropylidenemethoxy)-1-propynyl)(trimethyl)silane"
    ##                                                                                                                                                                                                     735779
    ##                                                                                                                                              "N-(4'-Hydroxy-3'-methoxy-cinnamoyl)-3-O-methyl-17alpha(a..."
    ##                                                                                                                                                                                                     694687
    ##                                                                                             "3-(2,2-Dimethoxyethyl)-1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-tri(propan-2-yl)silyloxyethenyl]indol-2-one"
    ##                                                                                                                                                                                                     617399
    ##                                                                                                                                                                 "3-Iodo-3-trimethylsilanyl-prop-2-EN-1-OL"
    ##                                                                                                                                                                                                     685457
    ##                                                                                                                                             "5-Methyl-3-(palmitoyloxy)-5-phenyl-2,4-imidazolidinedithione"
    ##                                                                                                                                                                                                     681966
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     725664
    ##                                                                                                                                                 "N(p-Chlorophenyl),N'{2-(4-phenylene)benzoxazole}thiourea"
    ##                                                                                                                                                                                                     716539
    ##                                                                                                                            "5-Chloropyridin-3-yl 2-oxo-6-[(propanoyloxy)methyl]-2h-chromene-3-carboxylate"
    ##                                                                                                                                                                                                     645570
    ##                                                                                                                                                      "Triethylgermyl 2-phenyl-2-triethylgermyloxy-acetate"
    ##                                                                                                                                                                                                     705850
    ##                                                                                                                                                                                                "STK533980"
    ##                                                                                                                                                                                                     281300
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     668411
    ##                                                                                                                                                              "4-Methyl-2-nitro-6-(1,3-thiazol-4-yl)phenol"
    ##                                                                                                                                                                                                     715693
    ##                                                                                                                     "6-[5-(2,4-Dichlorophenyl)furan-2-yl]-3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole"
    ##                                                                                                                                                                                                     633404
    ##                                                                                                                                                                                                "LS-133633"
    ##                                                                                                                                                                                                     740014
    ##                                                                                                                                              "Ethyl 6-chloro-3-[N-(4-methoxyphenyl)-4-chlorobenzenesul..."
    ##                                                                                                                                                                                                     627759
    ##                                                                                                                                              "2'-Phenyl-17a-aza-D-homo-5-androsteno[17,16-c]pyrazol-3...."
    ##                                                                                                                                                                                                     741745
    ##                                                                                                                                              "1,7-bis-(2,6,6-trimethylcyclohex-1-en-1-yl)-1(e)-heptadi..."
    ##                                                                                                                                                                                                     649587
    ##                                                                                         "2-[5-[(1,3-Dioxoinden-2-yl)methyl]-2,2-dimethyl-4,6-dioxocyclohexyl]-N-(7-hydroxynaphthalen-1-yl)-2-oxoacetamide"
    ##                                                                                                                                                                                                     638371
    ##                                                                                                                                              "cis-Chloro[1,3,5-benzoletricarboxylato(1-)-O-]bis(1-phen..."
    ##                                                                                                                                                                                                     657195
    ##                                                                                                                                                                                           "CBMicro_029986"
    ##                                                                                                                                                                                                     672014
    ##                                                                                                                                                                                          "ChemDiv2_000249"
    ##                                                                                                                                                                                                     646151
    ##                                                                                                                                                                                     "3-trityloxy-propanol"
    ##                                                                                                                                                                                                     634040
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     691567
    ##                                                                                                                             "(4Z)-4-Benzylidene-7-methyl-1,1-dioxo-2,3-dihydro-1$l^{6}-benzothiepin-5-one"
    ##                                                                                                                                                                                                       8552
    ##                                                                                                                                                                                     "9-Chlorophenanthrene"
    ##                                                                                                                                                                                                     135734
    ##                                                                                                                                           "Butyrophenone,4-(diphenylphosphinyl)-2-methoxy-2-phenyl- (8CI)"
    ##                                                                                                                                                                                                       5620
    ##                                                                                                                                      "2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid"
    ##                                                                                                                                                                                                      54393
    ##                                                                                                                                                                                              "ALBB-024126"
    ##                                                                                                                                                                                                      75747
    ##                                                                                                                                                               "5-(6-Mercapto-9H-purin-9-yl)pentanoic acid"
    ##                                                                                                                                                                                                     662258
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     672002
    ##                                                                                                                                         "N-(1-Ethoxy-2,2,2-trifluoro-1-(trifluoromethyl)ethyl)propanamide"
    ##                                                                                                                                                                                                     684789
    ##                                                                                        "5-Amino-2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl)-1,3-oxazole-4-carbonitrile"
    ##                                                                                                                                                                                                     685289
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     708809
    ##                                                                                                                                                  "5,11-Dimethyl-1,5,8,11-tetrazabicyclo[6.5.2]pentadecane"
    ##                                                                                                                                                                                                     742798
    ##                                                                                                                                                              "1-(1h-indazol-3-yl)-3-(4-methoxyphenyl)urea"
    ##                                                                                                                                                                                                     670869
    ##                                                                                                                      "2-[(1S)-1-Benzyl-2-[2-(hydroxymethyl)pyrrol-1-yl]-2-oxo-ethyl]isoindoline-1,3-dione"
    ##                                                                                                                                                                                                     688315
    ##                                                                                                                                             "2-Methoxy-N-[(octahydro-2H-quinolizin-1-yl)methyl]-benzamide"
    ##                                                                                                                                                                                                      93355
    ##                                              "17-(2-Amino-1,3-thiazol-4-yl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;4-bromobenzenesulfonic acid"
    ##                                                                                                                                                                                                     163376
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     670864
    ##                                                                                                                                                                                                 "DA-34354"
    ##                                                                                                                                                                                                     679577
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     691814
    ##                                                                                   "2-[[1-[[3-Hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methyl]-1,2,4-triazine-3,5-dione"
    ##                                                                                                                                                                                                     697766
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     742350
    ##                                                                                                                                                                                              "peptide ptd"
    ##                                                                                                                                                                                                     600759
    ##                                                                                                                                              "Diazene, hydroxy[5-[(2-naphthalenyl)thio]-2-pyridinyl]-,..."
    ##                                                                                                                                                                                                     685677
    ##                                                                                                                                                "3-(1-Acetoxy-2,2-dicyano-vinyl)pyrazine-2-carboxylic acid"
    ##                                                                                                                                                                                                      48874
    ##                                                                                                                                                                                           "Probes1_000359"
    ##                                                                                                                                                                                                     359701
    ##                                                                                                                                                                                        "Maybridge3_000341"
    ##                                                                                                                                                                                                     708807
    ##                                                                                                                                                                "1,4,8,11-Tetraazabicyclo[6.6.2]hexadecane"
    ##                                                                                                                                                                                                     740119
    ##                                                                                                               "N-(4,5-Dimethyl-1,3-oxazol-2-yl)-4-[(1,3-dioxoisoindol-2-yl)methylamino]benzenesulfonamide"
    ##                                                                                                                                                                                                     142269
    ##                                                                                                                                                   "N-(4-Methyl-2-pyridinyl)-N'-(4-(methylthio)phenyl)urea"
    ##                                                                                                                                                                                                     657971
    ##                                                                                                                                              "4H-Pyrazolo[3,4-d][1,3]thiazin-6-amine, 1-(4-chlorobenzo..."
    ##                                                                                                                                                                                                     697583
    ##                                                                                                                        "[[(Z)-(3-Ethyl-4-phenyl-thiazol-2-ylidene)amino]-phosphono-methyl]phosphonic acid"
    ##                                                                                                                                                                                                     699418
    ##                                                                                                                                               "5-Ethyl-5,6-dihydroxyhexahydro-2H-cyclopenta[b]furan-2-one"
    ##                                                                                                                                                                                                     720946
    ##                                                    "[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 4,4-dimethylnonanoate"
    ##                                                                                                                                                                                                     736048
    ##                                                                                                                                              "N-[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N'-(2-..."
    ##                                                                                                                                                                                                     737736
    ##                                                                                                                                              "N'-(4-Isopropyl-1,1-dioxdido-4H-1,2,4-benzothiadiazin-3-..."
    ##                                                                                                                                                                                                     696642
    ##                                                                                                                             "6',7'-Dimethylspiro[3,5,6,7-tetrahydro-s-indacene-2,2'-3H-indene]-1,1'-dione"
    ##                                                                                                                                                                                                     666531
    ##                                                                                                                                                              "Diethyl 2-cyclopropyl-2-oxoethylphosphonate"
    ##                                                                                                                                                                                                     666534
    ##                                                                                                                                                                      "3,3,6,6-Tetramethyl-2,7-octanedione"
    ##                                                                                                                                                                                                     684045
    ##                                                                                                                                                                                                "STL445932"
    ##                                                                                                                                                                                                     767229
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     719480
    ##                                                                                                                                 "(3Z)-3-[(2-Chlorophenyl)methylidene]-1-phenylimidazo[1,5-a]benzimidazole"
    ##                                                                                                                                                                                                     727571
    ##                                                                                                                                       "Ethyl (Z)-3-(benzylamino)-2-(3,4-dioxonaphthalen-1-yl)but-2-enoate"
    ##                                                                                                                                                                                                     669983
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     734755
    ##                                                                                                                                              "Benzoic acid 10-hydroxy-11-oxo-5,11-dihydro-benzo[4,5]im..."
    ##                                                                                                                                                                                                     693050
    ##                                                                                                                                     "(4Z)-2-Phenyl-4-pyrrolidin-2-ylidene-5-(1H-pyrrol-2-yl)pyrazol-3-one"
    ##                                                                                                                                                                                                     702691
    ##                                                                                                                                                       "4-Thioureido-5,6-dichlorobenzene-1,3-disulfonamide"
    ##                                                                                                                                                                                                     732491
    ##                                                                                                                              "4-(Furo[3,2-c]quinolin-4-ylamino)-N-[2-(2-hydroxyethylamino)ethyl]benzamide"
    ##                                                                                                                                                                                                     631359
    ##                                                                                                                                                               "4-[2-(3,4,5-Trimethoxyphenyl)Ethyl]Aniline"
    ##                                                                                                                                                                                                     699800
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     641239
    ##                                                                                              "N-[2-Chloro-5-(trifluoromethyl)phenyl]-4-naphthalen-2-yl-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide"
    ##                                                                                                                                                                                                     643926
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     697250
    ## "(1S,4Ar,8aR)-7-[2-[5-[[3-[2-[(1S,4aR,8aR)-1-methyl-3,6-dioxo-1,4,4a,5,8,8a-hexahydropyrano[3,4-c]pyridin-7-yl]ethyl]-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]methyl]-1-(trifluoromethylsulfony"
    ##                                                                                                                                                                                                     700718
    ##                                                                                                                                                                                                "LS-158852"
    ##                                                                                                                                                                                                     726198
    ##                                                                                                                                              "(3aS,4S,5aR,6aS,10aS,10cS)-4-Methoxy-7,7,10a,10c-tetrame..."
    ##                                                                                                                                                                                                     652920
    ##                                                                                                                                                  "1-(1,2-Benzothiazole-3-carbonylamino)-3-phenyl-thiourea"
    ##                                                                                                                                                                                                     700201
    ##                                                                                                                                                "2-Butyl-5-(4-(5-butyl-2-thienyl)-1,3-butadiynyl)thiophene"
    ##                                                                                                                                                                                                     678514
    ##                                                                                                                                                                                                     "fiau"
    ##                                                                                                                                                                                                     633094
    ##                                                                                                                                              "8-(3-Amino-p-toluamido)-1,3,5-napthalene-trisulfonic aci..."
    ##                                                                                                                                                                                                     672918
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     685096
    ##                                                                                                                                                                                                     "noac"
    ##                                                                                                                                                                                                     619531
    ##                                                                                                                                                                          "2-Chloro-2',3'-dideoxyadenosine"
    ##                                                                                                                                                                                                     621720
    ##                                                                                                                             "3-(2,6-Dichlorophenyl)-6,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine"
    ##                                                                                                                                                                                                     617584
    ##                                                                                                                          "2,4-Dibromo-6-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenolate;iron(2+)"
    ##                                                                                                                                                                                                     627638
    ##                                                                                                                                                   "Diethyl 7-oxo-1,3,5-cycloheptatriene-1,3-dicarboxylate"
    ##                                                                                                                                                                                                     678369
    ##                                                                                                                              "Methyl 2-[(E)-(5,6-dimethyl-1-oxo-indan-2-ylidene)methyl]-5-methyl-benzoate"
    ##                                                                                                                                                                                                     683248
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     696057
    ##                                                                                                                                                           "4,5-Dimethyl-3-(phenylsulfonyl)-2-thienylamine"
    ##                                                                                                                                                                                                     632608
    ##                                                                                                                                              "Diammine-1,7,10,16-tetraoxa-4,13-diazacyclooctadecane- p..."
    ##                                                                                                                                                                                                     686656
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     655077
    ##                                                                                                                                     "(4R)-4-[(1S)-3,3-Diethoxy-1-hydroxy-propyl]-1,3-oxathiolane-2-thione"
    ##                                                                                                                                                                                                     685675
    ##                                                                                                             "3-Acetyl-5-phenyl-5,6,9,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,8,10-tetraene-4,7-dione"
    ##                                                                                                                                                                                                     691816
    ##                                                                           "6-Bromo-2-[[1-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methyl]-1,2,4-triazine-3,5-dione"
    ##                                                                                                                                                                                                     627605
    ##                                                                                                                                                              "2,3,5-Triphenyl-1,3-selenazol-3-ium-4-olate"
    ##                                                                                                                                                                                                     678533
    ##                                                                                                                                                                                 "2'-Azido-2'-deoxyuridine"
    ##                                                                                                                                                                                                     725021
    ##                                                                 "N-(1-Amino-3-methyl-1-oxopentan-2-yl)-1-[2-(2-aminopropanoylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid"
    ##                                                                                                                                                                                                     681083
    ##                                                                                                                                                               "1,7-Ditosyl-1,4,7,10-tetraazacyclododecane"
    ##                                                                                                                                                                                                     683908
    ##                                                                                                                                    "3-Methyl-2-thiophenecarbaldehyde (4,8-dimethyl-2-quinolinyl)hydrazone"
    ##                                                                                                                                                                                                     716147
    ##                                                                                                             "4-Acetamido-N-[3-chloro-2-(4-hydroxy-3-methoxyphenyl)-4-oxoazetidin-1-yl]-2-methoxybenzamide"
    ##                                                                                                                                                                                                     712202
    ##                                                                                "N-[4-[15-(4-Acetamidophenyl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin-5-yl]phenyl]acetamide;chloride"
    ##                                                                                                                                                                                                     742856
    ## "4-[[2-[[6-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-1-(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl]carbamoyla"
    ##                                                                                                                                                                                                      39851
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     143471
    ##                                                                                                                                                                                                    "AF 05"
    ##                                                                                                                                                                                                     211332
    ##                                                                                                                                                            "2,4-diaminohexahydropyrimidine-5-carbonitrile"
    ##                                                                                                                                                                                                     378978
    ##                                                                                                                                                                                            "Sipholenone-A"
    ##                                                                                                                                                                                                     737747
    ##                                                                                                                                             "(E)-2-(1,3-Benzoxazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile"
    ##                                                                                                                                                                                                     662382
    ##                                                                                                                               "6-Chloro-7-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}quinoline-5,8-dione"
    ##                                                                                                                                                                                                     708237
    ##                                                        "1-[(4As,6R,7S,8S,8aS)-8-hydroxy-3-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiin-2-yl]ethanone"
    ##                                                                                                                                                                                                     708433
    ##                                                                                                           "2-(4,6-Ditert-butyl-2,3-dihydroxy-phenyl)sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol"
    ##                                                                                                                                                                                                     654629
    ##                                                                                                                       "N-(2,6-Dichlorophenyl)-2-methyl-2-((4-oxo-2-phenyl-4H-chromen-7-yl)oxy)propanamide"
    ##                                                                                                                                                                                                     680507
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     630704
    ##                                                                                                                                                                                          "Acridoguanidine"
    ##                                                                                                                                                                                                     625008
    ##                                                                                                                                                                                      "Myricoidine Picrate"
    ##                                                                                                                                                                                                     638069
    ##                                                                                                                                                                                                  "A-64718"
    ##                                                                                                                                                                                                     378736
    ##                                                                                                                                                                            "from cephalodiscus gilchristi"
    ##                                                                                                                                                                                                     633370
    ##                                                                                                                       "3-(5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl)-1-phenyl-1H-pyrazolo[3,4-b]quinoxaline"
    ##                                                                                                                                                                                                     723428
    ##                                                                                                                                              "2-(para-methoxyphenyl)-1-[(6-bromo-2-(2-thienyl)-4- quin..."
    ##                                                                                                                                                                                                     668454
    ##                                                                                                                                            "(1-Tert-Butoxycarbonylamino-ethyl)-carbamic acid benzyl ester"
    ##                                                                                                                                                                                                     626577
    ##                                                                                                                                                                                          "(-)-Roemeridine"
    ##                                                                                                                                                                                                      13128
    ##                                                                                                                                                                                                   "nicota"
    ##                                                                                                                                                                                                     718901
    ##                                                        "4-[[4-[[4-[[6-[[4-[[4-[(4-Aminophenyl)methyl]phenyl]iminomethyl]phenoxy]methyl]pyridin-2-yl]methoxy]phenyl]methylideneamino]phenyl]methyl]aniline"
    ##                                                                                                                                                                                                     702114
    ##                                                                                                                           "N-Benzyl-4-[[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]methyl]benzamide"
    ##                                                                                                                                                                                                     667082
    ##                                                                                                      "Ethyl ((4-amino-5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)thio)acetate"
    ##                                                                                                                                                                                                     658417
    ##                                                                                                             "(2,4,6-Trichlorophenyl) N-[2-(benzimidazol-1-yl)-2-oxoethyl]-2-(N-phenylanilino)ethanimidate"
    ##                                                                                                                                                                                                     681730
    ##                                                                                                                                              "2,2'-(1,3-phenylenebis(methylene))bis(azanediyl)bis(2-ph..."
    ##                                                                                                                                                                                                     700443
    ##                                                                                                                                              "7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine, 3,3'-(1,8-oc..."
    ##                                                                                                                                                                                                     735805
    ##                                                                                                                                            "N-(4-Fluorophenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)acetamide"
    ##                                                                                                                                                                                                     727456
    ##                                                                                                                  "(NZ)-N-[1-[3-[[2-(benzotriazol-1-yl)quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine"
    ##                                                                                                                                                                                                       3094
    ##                                                                                                                                                                                                     "PDMT"
    ##                                                                                                                                                                                                      13397
    ##                                                                                                                                                                                            "Triamcinolone"
    ##                                                                                                                                                                                                     696640
    ##                                                                                                                            "4',5'-Dimethylspiro[1,6,7,8-tetrahydro-as-indacene-2,2'-3H-indene]-1',3-dione"
    ##                                                                                                                                                                                                     672866
    ##                                                                                                                                  "(E)-2-Diethoxyphosphoryl-3-(2-phenyl-1H-imidazol-5-yl)prop-2-enenitrile"
    ##                                                                                                                                                                                                     723423
    ##                                                                                                                                              "6,7-bromo-4-[(3-methoxyphenyl)amino]-2-(2-thienyl) quina..."
    ##                                                                                                                                                                                                     375867
    ##                                                                                                                                                                                  "loganin, 6-beta-hydroxy"
    ##                                                                                                                                                                                                      12174
    ##                                                                                                                                                                                            "isoflupredone"
    ##                                                                                                                                                                                                     737345
    ##                                                                                                                                              "9-(Benzyloxycarbonyloxymethyl)-6-(3-bromopropyl)-5,6-dih..."
    ##                                                                                                                                                                                                     378734
    ##                                                                                                                                                                            "from cephalodiscus gilchristi"
    ##                                                                                                                                                                                                     299878
    ##                                                                                                                                                    "4-(2-Bromoethylsulfanylmethyl)-7-methoxychromen-2-one"
    ##                                                                                                                                                                                                     672006
    ##                                                                                                                     "N-(2,2,2-Trifluoro-1-(3-fluoro-2-methylanilino)-1-(trifluoromethyl)ethyl)propanamide"
    ##                                                                                                                                                                                                     619874
    ##                                                                                                                                                                   "2,4-Dimethoxy-3-phenylmethoxybenzamide"
    ##                                                                                                                                                                                                     345081
    ##                                                                                                                                                                                           "NCIMech_000338"
    ##                                                                                                                                                                                                     669020
    ##                                                           "N-[(E)-(2-Methoxyphenyl)methylideneamino]-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaen-5-amine"
    ##                                                                                                                                                                                                     326203
    ##                                                                                                                                                                                         "neolan yellow be"
    ##                                                                                                                                                                                                     603977
    ##                                                                                                                                                                          "7H-Thieno[2,3-c]thiopyran-4-one"
    ##                                                                                                                                                                                                      80396
    ##                                                                                                                                                   "1,3-Butanedione, 1-benzo[b]thien-3-yl-4,4,4-trifluoro-"
    ##                                                                                                                                                                                                     712410
    ##                                                                                       "Tetramethyl (1R,5R,6R,7R,9R)-7-(3,4-dimethoxyphenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate"
    ##                                                                                                                                                                                                     767327
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     656929
    ##                                                                        "(1R,10S,14R,17S)-7-(4-Fluorophenyl)-10,14-dimethyl-6,7,9-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5,19-trien-17-ol"
    ##                                                                                                                                                                                                     657196
    ##                                                                                                                       "Di-tert-butyl 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate"
    ##                                                                                                                                                                                                     764659
    ##                                                                                                                                                                                               "SCH-900776"
    ##                                                                                                                                                                                                     699759
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     667869
    ##                                                                                                                                          "Borinic acid, diphenyl-, 2-(dimethylamino)-1-phenylpropyl ester"
    ##                                                                                                                                                                                                     699087
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                      33001
    ##                                                                                                                                                                                          "Fluorometholone"
    ##                                                                                                                                                                                                     742947
    ##                                                                                                                                              "5-hydroxy-3-(7-methoxy-2-oxo-2h-chromen-3-yl)pyrano[3,2-..."
    ##                                                                                                                                                                                                     657455
    ##                                                                                                                       "(3Z)-6-Methyl-3-[(5-methyl-2-thioxo-3H-benzimidazol-1-yl)methylene]pyran-2,4-dione"
    ##                                                                                                                                                                                                     684869
    ##                                                                                                                                    "N-Methyl-1-[(acetylphenylamino)methyl]-5-oxopyrrolidine-2-carboxamide"
    ##                                                                                                                                                                                                     644279
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     687319
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     744609
    ##                                                                                         "2-(4-Chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide"
    ##                                                                                                                                                                                                     728506
    ##                                                                                                                                              "2-Benzylthio-4-chloro-2-(4-chlorophenylcarbamoyl)-N-(5,6..."
    ##                                                                                                                                                                                                     672295
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     704964
    ## "[(2S)-1-[(2S)-2-Benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]b"
    ##                                                                                                                                                                                                     740012
    ##                                                                                                                                              "Ethyl 6-chloro-3-[N-(4-fluorophenyl)-5-methoxybenzenesul..."
    ##                                                                                                                                                                                                     743066
    ##                                                                                                                       "2-[[2-(Dimethylamino)ethyl-methylamino]methyl]-4-iodo-6-methylphenol;hydrochloride"
    ##                                                                                                                                                                                                     657427
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     742790
    ##                                                                                                                                              "3,5-dimethyl-6-phenyl-8-(trifluoromethyl)-5,6-dihydropyr..."
    ##                                                                                                                                                                                                      48160
    ##                                                                                                                                                  "4-tert-butyl-2-((cyclohexylamino)methyl)-6-methylphenol"
    ##                                                                                                                                                                                                     698132
    ##                                                                                                                             "Ethyl (2-(aminosulfonyl)-5-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate"
    ##                                                                                                                                                                                                     711628
    ##                                                                                                                 "(1R,5S,7R)-5-Methoxy-2,2-dimethyl-4-phenyl-6-thia-4-azatricyclo[5.4.0.01,5]undecan-3-one"
    ##                                                                                                                                                                                                     627771
    ##                                                                                                                                                       "4-Aza-2'-phenyl-5.alpha.-cholestano[3,2-c]pyrazole"
    ##                                                                                                                                                                                                     668457
    ##                                                                                                                                                   "Prolinamide, N-[(1,1-dimethylethoxy)carbonyl]histidyl-"
    ##                                                                                                                                                                                                     681086
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     641241
    ##                                                                                                                                              "2-Naphthalenebutanamide, alpha-,gamma-dioxo-beta-(3-oxo ..."
    ##                                                                                                                                                                                                     704127
    ##                                                                                                                                              "1,3-Dichloro-5,6-dihydro-4H-cyclopenta[c]thiophene-4,6-diol"
    ##                                                                                                                                                                                                     672000
    ##                                                                                                                                 "Methyl 2,2,2-trifluoro-1-(4-toluidino)-1-(trifluoromethyl)ethylcarbamate"
    ##                                                                                                                                                                                                      48162
    ##                                                                                                                                   "1-[[(2-Hydroxynaphthalen-1-yl)methylamino]methylidene]naphthalen-2-one"
    ##                                                                                                                                                                                                     650015
    ##                                                                                                                                  "3-(3-Chloro-2-(3-hydroxyphenyl)-4-oxo-1-azetidinyl)-4(3H)-quinazolinone"
    ##                                                                                                                                                                                                     734603
    ##                                                                                                                                                                    "1,5-bis(4-methoxyphenyl)-1H-imidazole"
    ##                                                                                                                                                                                                     736283
    ##                                                                                                                                              "4-carbethoxymethyl-2-[2-[(1-pyrolidinyl)thiocarbamoylthi..."
    ##                                                                                                                                                                                                     734039
    ##                                                                                                                                              "Ethyl 2-(5-bromothien-2-ylsulfonyl)-6-chloro-1,1-dioxo-3..."
    ##                                                                                                                                                                                                     700420
    ##                                                                                                                                                 "2-(5,5-Dimethyl-1,4-dihydroimidazol-2-yl)naphthalen-1-ol"
    ##                                                                                                                                                                                                     717224
    ##                                                                                                                                                                  "Isostrychnopentamine A trihydrochloride"
    ##                                                                                                                                                                                                     670430
    ##                                                                                                         "2,2'-Spirobi[2H-benz[f]indene]-4,4'-dicarboxaldehyde, 1,1',3,3',5,5',6,6',7,7',8,8'-dodecahydro-"
    ##                                                                                                                                                                                                     625459
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     704799
    ##                                                                                                        "2-(2-Methylphenoxy)-N-[3-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanamide"
    ##                                                                                                                                                                                                     763931
    ##                                                                                                                                                                                              "PF-04217903"
    ##                                                                                                                                                                                                     736391
    ##                                                                                                                                              "2-[2-[(N,N-diethylamino)thiocarbamoylthio]hexanoylamino]..."
    ##                                                                                                                                                                                                     118516
    ##                                                                                                                                                                         "Copper;1,2-dicarboxyethylazanide"
    ##                                                                                                                                                                                                     633253
    ##                                                                                                                                              "4,8-Ethenobenzo[1,2-c:4,5-c']dipyrrole-1,3,5,7(2H,6H)- t..."
    ##                                                                                                                                                                                                     614049
    ##                                                                                                                                              "1-Phenazinol, 7,8-bis[(4-morpholinyl)methyl]-, 5,10- dio..."
    ##                                                                                                                                                                                                     700244
    ##                                                                                                                                                                                              "J3.529.118K"
    ##                                                                                                                                                                                                     751277
    ##                                                                                                                   "2-(3-Chlorophenyl)-5-methyl-4-[(E)-(3-oxonaphthalen-2-ylidene)methyl]-1H-pyrazol-3-one"
    ##                                                                                                                                                                                                     734102
    ##                                                                                                                                                   "1,5-bis(4-amidinophenoxy)-3-oxapentane dihydrochloride"
    ##                                                                                                                                                                                                     684872
    ##                                                                                                                                "Acetamide, N-[(2-methoxy-5-oxo-1-pyrrolidinyl)methyl]-N-(4-methylphenyl)-"
    ##                                                                                                                                                                                                     652807
    ##                                                                                                                              "(3R,3As)-3-phenyl-3a,4-dihydrothiochromeno[4,3-c]pyrazole-2(3H)-carboxamide"
    ##                                                                                                                                                                                                      21588
    ##                                                                                                                                                                                                  "A805455"
    ##                                                                                                                                                                                                     622606
    ##                                                                                              "(3Z)-3-[(5Z)-5-(Benzenesulfonylimino)-4-(dimethylamino)-1,2,4-dithiazolidin-3-ylidene]-1,1-dimethylthiourea"
    ##                                                                                                                                                                                                     705638
    ##                                                                             "[(8R,9S,13S,14S,17S)-17-Acridin-9-yloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate"
    ##                                                                                                                                                                                                      81403
    ##                                                                                                                                              "Ketone, 7-(p-fluorophenyl)-1,2,3,3a,3b,7,10,10a,10b,11,1..."
    ##                                                                                                                                                                                                     732507
    ##                                                                                                                               "6-[(3-Methoxyphenyl)iminomethyl]-[1,3]benzoxazolo[3,2-b]isoquinolin-11-one"
    ##                                                                                                                                                                                                     693141
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     710351
    ##                                                                                                                                                                                              "Achilleol A"
    ##                                                                                                                                                                                                     740108
    ##                                                                                                                                                             "3,3?-THIENE-2,5-DIYLBIS(5-METHOXY-1H-INDOLE)"
    ##                                                                                                                                                                                                     710373
    ##                                                                                                                                       "1-N,4-N-Bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzene-1,4-diamine"
    ##                                                                                                                                                                                                     681143
    ##                                                                                                                                        "4-(7-Amino-5-phenyl[1,3]oxazolo[5,4-d]pyrimidin-2-yl)benzonitrile"
    ##                                                                                                                                                                                                     735033
    ##                                                                                                                  "[1-[(1,3-Dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate"
    ##                                                                                                                                                                                                     767898
    ##                                                                                                                                                                                                  "RG-7440"
    ##                                                                                                                                                                                                     678519
    ##                                                                                                                                                                                              "Protein: EF"
    ##                                                                                                                                                                                                     686340
    ##                                                                                                                                                              "3-Pyrrolizino-5-(p-anisyl)-1,2,4-oxadiazole"
    ##                                                                                                                                                                                                     756654
    ##                                                                                                                                                                                                "ZM-336372"
    ##                                                                                                                                                                                                     723553
    ##                                                                                  "2-[(E)-[6-(2,4-Dichloro-5-methylphenyl)-2-ethylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride"
    ##                                                                                                                                                                                                     728195
    ##                                                                                                                                              "1-(2-chloro,6-fluorobenzyl)-2-(2-chloro,6-fluorophenyl)-..."
    ##                                                                                                                                                                                                     729141
    ##                                                                                                                                             "3-[(2E)-2-Hydroxyimino-2-phenylethoxy]-2-phenylchromen-4-one"
    ##                                                                                                                                                                                                     689448
    ##                                                                                                                                               "6,6'-(pyridine-2,6-diyldiethyne-2,1-diyl)dipyridin-2-amine"
    ##                                                                                                                                                                                                     728502
    ##                                                                                                                                              "2-Carbamoylmethylthio-4-chloro-5-methyl-N-(5,6-diphenyl-..."
    ##                                                                                                                                                                                                     699735
    ##                                                                                                                                  "1-[2-[(2,5-Dimethylphenyl)methoxy]ethoxymethyl]-4-imino-pyrimidin-2-one"
    ##                                                                                                                                                                                                     712401
    ##                                                                                                                                                                                             "Sodagnitin C"
    ##                                                                                                                                                                                                     758250
    ##                                                                                                                                                                                                  "SNS-314"
    ##                                                                                                                                                                                                      51143
    ##                                                                                                                                                                                        "Pyrazoloimidazole"
    ##                                                                                                                                                                                                     666167
    ##                                                                                                         "3-(4-Bromophenyl)spiro[6,9-dihydro-4H-[1,2,4]triazino[4,3-b][1,2,4]triazine-7,9'-fluorene]-8-one"
    ##                                                                                                                                                                                                     734046
    ##                                                                                                                                              "2-[4-Chloro-5-(4-chlorophenylcarbamoyl)-2-mercaptobenzen..."
    ##                                                                                                                                                                                                     740117
    ##                                                                                                                                                   "2-furoyl-7-chloro-3-trifluoromethylquinoxaline-4-oxide"
    ##                                                                                                                                                                                                     684409
    ##                                                                                                                                              "18-Norestr-4-en-3-one, 17-ethynyl-13-ethyl- 17.beta.-hyd..."
    ##                                                                                                                                                                                                     693144
    ##                                                                                                                                            "2,3-Dimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-8-one"
    ##                                                                                                                                                                                                     709953
    ##                                                                       "[(1R,2S,9S,12S,13R,16S)-7,9,13-Trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,18-trien-16-yl] acetate"
    ##                                                                                                                                                                                                     732329
    ##                                                                                                                                              "[6-(4-bromofenil)imidazo[2,1-b]tiyazol-3-il]asetik asid ..."
    ##                                                                                                                                                                                                     651605
    ##                                                                                                                                                 "N-(1-Adamantyl)-2-(5-bromo-1H-indol-3-yl)-2-oxoacetamide"
    ##                                                                                                                                                                                                     734950
    ##                                                                                                                                                                                              "Cyclopamine"
    ##                                                                                                                                                                                                     319995
    ##                                                                                                                                                    "1-(4-Chloro-7-methoxy-2-quinolyl)-3-phenyl-2-thiourea"
    ##                                                                                                                                                                                                     667460
    ##                                                                                                                                            "7-Chloro-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione"
    ##                                                                                                                                                                                                     627508
    ##                                                                                                                                                                    "4-Hydroxymethyl-2-phenyl-tellurophene"
    ##                                                                                                                                                                                                     718383
    ##                                                                                       "3-[2-Chloro-4-(4-chlorophenoxy)phenyl]-2-[[4-(2,4-dichlorophenoxy)phenoxy]methyl]-4-oxoquinazoline-6-sulfonic acid"
    ##                                                                                                                                                                                                     671965
    ##                                                                                                          "Methyl 2,2,2-trifluoro-1-(2-oxido-1,3,2-dioxaphosphinan-2-yl)-1-(trifluoromethyl)ethylcarbamate"
    ##                                                                                                                                                                                                     715638
    ##                                                                                                                                                                                      "Presqualene alcohol"
    ##                                                                                                                                                                                                     699804
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     684391
    ##                                                                                                                            "(2Z)-5-Amino-2-benzylidene-6-morpholino-8H-imidazo[1,2-a]pyrimidine-3,7-dione"
    ##                                                                                                                                                                                                     674565
    ##                                                                                                       "3-[4-[4-(4-Oxo-2-phenyl-quinazolin-3-yl)phenyl]phenyl]-2-(3,4,5-trimethoxyphenyl)thiazolidin-4-one"
    ##                                                                                                                                                                                                     641224
    ##                                                                                                     "4-(2-Naphthyl)-2,4-dioxo-3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(2,4,5-trichlorophenyl)butanamide"
    ##                                                                                                                                                                                                     637220
    ##                                                                                                                                                  "cis-Difluorobis(1-phenylhexane-1,3-dionato)titanium(IV)"
    ##                                                                                                                                                                                                     755464
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     692655
    ##                                                                                                                                              "D-Homo-17a-aza-5-androsteno[17,16-c]pyrazol-3-yl,2'-(4-f..."
    ##                                                                                                                                                                                                      12181
    ##                                                                                                                                            "3-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-1-phenyl-2-naphthoic acid"
    ##                                                                                                                                                                                                     690395
    ##                                                                                                                                                           "2-Benzyl-1-oxo-isothiazolo[5,4-b]pyridin-3-one"
    ##                                                                                                                                                                                                     711589
    ##                                                                                                                                                                              "HLKANFKOOWUNDF-UHFFFAOYSA-N"
    ##                                                                                                                                                                                                     105900
    ##                                                                                                                                                              "4-dibenzo[b,d]thien-2-yl-4-oxobutanoic acid"
    ##                                                                                                                                                                                                     704558
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     668834
    ##                                                                                                                                                                   "4-[tert-butyl(dioxo)[?]yl]benzonitrile"
    ##                                                                                                                                                                                                     653001
    ##                                                                                                                                                                "Tricyanoethoxymethyl trimethylol melamine"
    ##                                                                                                                                                                                                     731015
    ##                                                                                   "Methyl (4S,5R,9R,12S,13R)-10-hydroxy-5,9,12-trimethyl-16-oxatetracyclo[11.3.1.01,10.04,9]heptadec-14-ene-5-carboxylate"
    ##                                                                                                                                                                                                     699031
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     720442
    ##                                                                                                                                  "3-[2-(2,4-Dimethylphenyl)-2-oxoethylidene]-4H-benzo[e]1,4-thiazin-2-one"
    ##                                                                                                                                                                                                     755985
    ##                                                                                                                                                                                               "Nelarabine"
    ##                                                                                                                                                                                                     691094
    ##                                                                                              "[3,4,5-Triacetyloxy-6-[3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanethioylamino]oxan-2-yl]methyl acetate"
    ##                                                                                                                                                                                                     634605
    ##                                                                                                                                                                           "Tris(tropolonato)lanthane(III)"
    ##                                                                                                                                                                                                     657811
    ##                                                                                                                                                "N-Methyl-7-(endo)-cyano[3.2.1]-8-azabicyclooct-3-en-2-one"
    ##                                                                                                                                                                                                     704578
    ##                                                             "Tert-butyl N-[4-[(8S)-2-cyclohexyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]butyl]carbamate"
    ##                                                                                                                                                                                                     671107
    ##                                                                                                         "S-(6-Oxo-1,3,5-triphenyl-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinyl) 4-methoxybenzenecarbothioate"
    ##                                                                                                                                                                                                     736401
    ##                                                                                                                         "N'-[2-(1,3-Benzoxazol-2-ylamino)-6-methylpyrimidin-4-yl]-2-hydroxybenzohydrazide"
    ##                                                                                                                                                                                                     742380
    ##                                                                                                                                                                         "cyclo(-(r)-b2hphe-d-pro-lys-phe)"
    ##                                                                                                                                                                                                     717560
    ##                                                                                                                                                                                             "TCMDC-124122"
    ##                                                                                                                                                                                                     671402
    ##                                                                                                                          "1-Cyclohexyl-2-(cyclohexylimino)-3-phenyl-5-(phenylimino)-4-imidazolidinethione"
    ##                                                                                                                                                                                                     736213
    ##                                                                                                                                              "2-(2-Chloro-benzenesulfonylimino)-imidazolidine-1-carbod..."
    ##                                                                                                                                                                                                     734286
    ##                                                                                                                                              "Methyl 6,11-dihydro-2,3-dimethoxy-5,11-dioxo-6-methyl-5H..."
    ##                                                                                                                                                                                                      21545
    ##                                                                                                                                                          "methanesulfonothioic acid, s-methyl ester (9ci)"
    ##                                                                                                                                                                                                     743927
    ##                                                                                                                                                                                                   "GP0210"
    ##                                                                                                                                                                                                     650577
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     771508
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     691826
    ##                                                                                            "4-[5-[[3-[[3-(4-Acetyloxybutyl)triazol-4-yl]methyl]-2,4-dioxopyrimidin-1-yl]methyl]triazol-1-yl]butyl acetate"
    ##                                                                                                                                                                                                     331269
    ##                                                                                                                                                  "Oxirane, 2,2'-[2,3-naphthalendiylbis(oxymethylene)]bis-"
    ##                                                                                                                                                                                                     685022
    ##                                                                                                                                             "3-(Benzylamino)-4-(2-methoxybenzoyl)cyclobut-3-ene-1,2-dione"
    ##                                                                                                                                                                                                     716982
    ##                                                                                                                "7-Benzyl-3,4,10,11-tetrathia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6)-diene-5,9-dithione"
    ##                                                                                                                                                                                                     645674
    ##                                                                                                                               "3-(4-(Bis(2-cyanoethyl)amino)-2-methylphenyl)-2-(cinnamoylamino)acrylamide"
    ##                                                                                                                                                                                                     694956
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     711889
    ##                                     "(5Z)-3-[4-Benzoyl-2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one"
    ##                                                                                                                                                                                                     640335
    ##                                                                                                                                              "2-Propen-1-one, 1-[2-[(3,4-dichlorophenyl)amino]- 4-meth..."
    ##                                                                                                                                                                                                     657437
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     381864
    ##                                                                                                                                                                       "PICEATANNOL, 4,3',5'-TRIMETHYL,1S0"
    ##                                                                                                                                                                                                     650768
    ##                                                                                                                                               "4-i-Propyl-N-(3,4,5-trimethoxybenzyl)aniline Hydrochloride"
    ##                                                                                                                                                                                                     766991
    ##                                                                                                                                                                                               "GSK-690693"
    ##                                                                                                                                                                                                     682293
    ##                                                                                                                                          "N-(2-(3-(Benzyloxy)phenyl)ethyl)-3-(4-hydroxyphenyl)propanamide"
    ##                                                                                                                                                                                                     782121
    ##                                                                                                                                                                                                "Volitinib"
    ##                                                                                                                                                                                                     683614
    ##                                                                                                                                                  "3-[Methyl-(4-nitrophenyl)azo-amino]-1-phenyl-butan-2-ol"
    ##                                                                                                                                                                                                     360335
    ##                                                                                                                                              "2,4-Hexanedione, 3-[(3,4-dichlorophenyl)methylene]-6-(di..."
    ##                                                                                                                                                                                                     270718
    ##                                                                                                                                                                                           "Probes1_000079"
    ##                                                                                                                                                                                                     703038
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                      79606
    ##                                                                                           "3-(5,6a-Dimethyl-3-oxo-7-propanoyloxy-2,4a,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromen-5-yl)propanoic acid"
    ##                                                                                                                                                                                                     716293
    ##                                                                                                             "N-[4-[2-[(Z)-Benzylideneamino]-1,3-thiazol-4-yl]phenyl]-4-chloro-3-methoxybenzenesulfonamide"
    ##                                                                                                                                                                                                     753187
    ##                                                                                                                                              "4-chloro-n-(4-(3-(4-chloro-3-methoxyphenyl)-4-(pyridin-4..."
    ##                                                                                                                                                                                                      82274
    ##                                                                                                                                       "Ethyl 4-[bis(2-{[(4-methylphenyl)sulfonyl]oxy}ethyl)amino]benzoate"
    ##                                                                                                                                                                                                     671138
    ##                                                                                                             "6-Acetyl-4-oxo-1,3-diphenyl-2-thioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-5-yl 2-furoate"
    ##                                                                                                                                                                                                     733301
    ##                                                                                                                        "(NZ)-N-[1-[4-[(4-imidazol-1-ylquinolin-2-yl)amino]phenyl]ethylidene]hydroxylamine"
    ##                                                                                                                                                                                                     117949
    ##                                                                                                                 "4-[(4,5-Dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]-N,N-dimethylbenzenesulfonamide"
    ##                                                                                                                                                                                                     601098
    ##                                                                                                                         "7,8-Dihydro-8-(4-methoxyphenyl)-6-methyl-6H-1,3-dioxolo(4,5-g)(1)benzopyran-6-ol"
    ##                                                                                                                                                                                                     723134
    ##                                                                                                                                              "8-chloro-3-(3,5-dimethylphenylamino)-7-methyl-1,2,4-tria..."
    ##                                                                                                                                                                                                     661153
    ##                                                                                                                                              "Pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione, 6-[3-(methylam..."
    ##                                                                                                                                                                                                     707019
    ##                                                                                            "N-(5-Aminooxypentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;hydrochloride"
    ##                                                                                                                                                                                                      32927
    ##                                                                                                                                                                     "n-Hexadecyltrimethylammonium bromide"
    ##                                                                                                                                                                                                     676002
    ##                                                                                                                                                                                              "Herveline O"
    ##                                                                                                                                                                                                     717851
    ##                                                                                                                                              "7-Pteridinamine, 6-methyl-N-(phenylmethyl)-2-(1-piperazi..."
    ##                                                                                                                                                                                                     700421
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     755809
    ##                                                                                                                                                                                               "Vismodegib"
    ##                                                                                                                                                                                                     746134
    ##                                                                                                           "(E,2Z)-2-[[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-4-(furan-2-yl)but-3-enoic acid"
    ##                                                                                                                                                                                                     736804
    ##                                                                                                                                         "(3Z)-1-Phenyl-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-2-one"
    ##                                                                                                                                                                                                     683911
    ##                                                                                                                                   "5-Methyl-2-thiophenecarbaldehyde 4,5-dihydro-1H-imidazol-2-ylhydrazone"
    ##                                                                                                                                                                                                     698581
    ##                                                                                                                                               "6-Chloro-1-methyl-3,4-diphenyl-1H-pyrazolo[3,4-b]quinoline"
    ##                                                                                                                                                                                                     647044
    ##                                                                                                                                                "Acetatobis(1,3-diphenylpropane-1,3-dionato)neodymium(III)"
    ##                                                                                                                                                                                                     638075
    ##                                                                                                                                                        "(E)-2-Cyano-3-(2,3-dihydroxyphenyl)prop-2-enamide"
    ##                                                                                                                                                                                                      14050
    ##                                                                                                                                                                                                   "arolen"
    ##                                                                                                                                                                                                      23418
    ##                                                                                                                                               "3-(Benzylamino)-1-naphthalen-2-ylpropan-1-ol;hydrochloride"
    ##                                                                                                                                                                                                     708804
    ##                                                                                                                                                               "1,4,7,10-Tetraazabicyclo[5.5.2]tetradecane"
    ##                                                                                                                                                                                                     674220
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     121210
    ##                                                                                                                                                                           "Dehydroepiandrosterone mustard"
    ##                                                                                                                                                                                                     302584
    ##                                                                                                                                                                 "Pyrimidine, 2-((2,4-dinitrophenyl)thio)-"
    ##                                                                                                                                                                                                     717535
    ##                                                                                                                                                                                          "ChemDiv1_017832"
    ##                                                                                                                                                                                                     756371
    ##                                                                                                                                                                                                "gw809897x"
    ##                                                                                                                                                                                                      14864
    ##                                                                                                                                                                                                   "ceprim"
    ##                                                                                                                                                                                                     693852
    ##                                                                                                                                                                     "11-chloro-10H-indolo[3,2-b]quinoline"
    ##                                                                                                                                                                                                     727759
    ##                                                                                                                                              "1-benzyl-3-chloro-4-(3-chloroanilino)-2,5-dihydro-1H-2,5..."
    ##                                                                                                                                                                                                     683288
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     727986
    ##                                                                                                                                                 "NSC 708782 incorporated in micelles, 0.45% (w/w) of drug"
    ##                                                                                                                                                                                                     608068
    ##                                                                                                                                                                                           "CBMicro_024229"
    ##                                                                                                                                                                                                     699801
    ##                                                                                                                 "(3z)-3-{[3,5-Bis(trifluoromethyl)phenyl]imino}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one"
    ##                                                                                                                                                                                                      37627
    ##                                                                                                                                                                               "1,5-diphenoxyanthraquinone"
    ##                                                                                                                                                                                                     645328
    ##                                                                                                                                          "7-Methoxy-2,5-diphenylpyrrolo[3,4-a]carbazole-1,3(2H,10H)-dione"
    ##                                                                                                                                                                                                     709982
    ##                                                                                                        "[1-[[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-oxopropan-2-yl] morpholine-4-carbodithioate"
    ##                                                                                                                                                                                                     679735
    ##                                                                                                                                                                                              "J3.542.985I"
    ##                                                                                                                                                                                                     642276
    ##                                                                   "[(5S,8Ar,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-aminobenzoate"
    ##                                                                                                                                                                                                     716268
    ##                                                                                                                         "2-Methyl-5-nitro-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzenesulfonamide"
    ##                                                                                                                                                                                                     374551
    ##                                                                                                                                                                                              "FENRETINIDE"
    ##                                                                                                                                                                                                     764879
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     672176
    ##                                                                                                                                               "1H-Purin-6-amine, N-(3-methyl-2-butenyl)-9-(2-cyanoethyl)-"
    ##                                                                                                                                                                                                     711427
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     760419
    ##                                                                                                                                                                                              "Fenretinide"
    ##                                                                                                                                                                                                     642402
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     687773
    ##                                                                                                       "3-(((4-Chlorophenyl)sulfonyl)amino)-N-(2-methoxyphenyl)-4-oxo-3,4-dihydro-6-quinazolinesulfonamide"
    ##                                                                                                                                                                                                     725067
    ##                                                                                                                                              "S-Methyl S'-(3-oxo-3-phenyl-prop-1-en-1-yl) cyan-imidodi..."
    ##                                                                                                                                                                                                     737732
    ##                                                                                                                                                     "Dimethyl 1-(Diphenylmethylamino)piperonylphosphonate"
    ##                                                                                                                                                                                                     735780
    ##                                                                                                                                              "3-(E)-Ethoxycarbonylethenyl-4-(thien-2'-yl)-1,2-dihydron..."
    ##                                                                                                                                                                                                     682761
    ##                                                                                                                                              "spiro[4h-1-benzazepine-4,1'-cyclohexane]-2,5(1h,3h)-dion..."
    ##                                                                                                                                                                                                     210739
    ##                                                                                                                                                                "(2,5-Dioxo-imidazolidin-4-ylmethoxy)-urea"
    ##                                                                                                                                                                                                     720183
    ##                                                                                                                                                   "Benzo[c][2,7]naphthyridin-4-yl(thiophen-2-yl)methanone"
    ##                                                                                                                                                                                                     748382
    ##                                                                                                                       "5-Amino-1-[1-(4-chlorophenyl)-4-hydroxypyrazole-3-carbonyl]pyrazole-4-carbonitrile"
    ##                                                                                                                                                                                                     764039
    ##                                                                                                                                                                                                 "AZD-5363"
    ##                                                                                                                                                                                                     703785
    ##                                                                                                                                                            "6-Benzothiazolol, 2-(4-amino-3-methylphenyl)-"
    ##                                                                                                                                                                                                     623637
    ##                                                                                                                                              "Benzoic acid, [(6-methyl-2-oxo-2H-benzopyran- 4-yl)metho..."
    ##                                                                                                                                                                                                       2186
    ##                                                                                                                                                                                           "thymophthalein"
    ##                                                                                                                                                                                                     720204
    ##                                                                                                                 "N-(2-Hydroxy-3-phenoxypropyl)-4-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide"
    ##                                                                                                                                                                                                     737076
    ##                                                                                        "(1R,2R,3R,5S,6R,8R,12S)-1,5-Dimethyl-11-methylidene-8-propan-2-yl-15-oxatricyclo[10.2.1.02,6]pentadecane-3,5-diol"
    ##                                                                                                                                                                                                     697222
    ##                                                                                                                                    "2-[Benzhydryl-[2-(1-cyclohexenyl)ethyl]amino]-3-phenyl-propanenitrile"
    ##                                                                                                                                                                                                     689957
    ##                                                                                                                                                                "2-(3-Chlorobenzylidene)cycloheptane-1-one"
    ##                                                                                                                                                                                                     670973
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                      35450
    ##                                                                                                                                              "1-[2-(biphenyl-4-yl)-2-oxoethyl]-3,5,7-triaza-1-azoniatr..."
    ##                                                                                                                                                                                                     755465
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     706449
    ##                                                                                                                                        "1-Amino-2-(1-benzofuran-2-ylsulfonyl)-3-(4-chlorophenyl)guanidine"
    ##                                                                                                                                                                                                     737225
    ##                                                                                                  "(E)-1-[4-[[4,6-Bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one"
    ##                                                                                                                                                                                                     699083
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     713053
    ##                                                                                         "(Z)-2-[4-Amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(5-nitrothiophen-3-yl)prop-2-enenitrile"
    ##                                                                                                                                                                                                     642498
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     710917
    ##                                                                                                                                    "N,N'-Bis[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]oxamide"
    ##                                                                                                                                                                                                     767826
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     290555
    ##                                                                                                                                              "Benzoic acid, 3,3'-methylenebis(6-hydroxy-, compd. with ..."
    ##                                                                                                                                                                                                     741088
    ##                                                                                                                                              "6-(o-propyl-3?-piperidino)-7-(p-methoxycinnamoyl)-3-meth..."
    ##                                                                                                                                                                                                     735006
    ##                                                                                                                                                                            "5, 7, 4' Trimethoxy Flavanone"
    ##                                                                                                                                                                                                     724968
    ##                                                                                       "1-Methyl-24-oxahexacyclo[18.3.1.02,19.04,17.05,14.08,13]tetracosa-4(17),5(14),6,8,10,12,15-heptaene-3,18,21-trione"
    ##                                                                                                                                                                                                     727955
    ##                                                                                                                                                   "[3-(4-Chloro-phenyl)-3-oxo-propenylamino]-acetonitrile"
    ##                                                                                                                                                                                                     713705
    ##                                                                                                                     "(5Z)-3-(1,3-Benzothiazol-2-yl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one"
    ##                                                                                                                                                                                                     668569
    ##                                                                                             "1-[1-(2,5-Dihydro-1H-pyrrole-2-carbonyl)-2,5-dihydropyrrole-2-carbonyl]-2,5-dihydropyrrole-2-carboxylic acid"
    ##                                                                                                                                                                                                     698954
    ##                                                                                                                                            "N~2~,N~4~-Di(1-adamantyl)-6-chloro-1,3,5-triazine-2,4-diamine"
    ##                                                                                                                                                                                                     666294
    ##                                                                                                                                                                 "1,7-Di(2-furyl)-1,6-heptadiene-3,5-dione"
    ##                                                                                                                                                                                                     710439
    ##                                                                                     "2-[[4,5-Bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide"
    ##                                                                                                                                                                                                     670823
    ##                                                                                                                                           "1H-Pyrazole, 4-chloro-1-(5-chloro-2-nitrophenyl)-3,5-dimethyl-"
    ##                                                                                                                                                                                                     715744
    ##                                                                                                              "3-Benzyl-6-iodo-2-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one"
    ##                                                                                                                                                                                                     756333
    ##                                                                                                                                                                                                "gw769076x"
    ##                                                                                                                                                                                                     710746
    ##                                                                                                                                                           "1-Hydroxy-2-methoxyanthracene-4-propanoic acid"
    ##                                                                                                                                                                                                     726431
    ##                                                                                                                                                                                                   "pyrane"
    ##                                                                                                                                                                                                     711727
    ##                                                                                                                           "7-(Trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-a]quinoxalin-4-amine"
    ##                                                                                                                                                                                                     717557
    ##                                                                                                                                                                                                "STK231324"
    ##                                                                                                                                                                                                     711852
    ##                                                                                                     "(5Z)-3-(4,6-Dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(2-sulfanylphenyl)methylidene]imidazol-4-one"
    ##                                                                                                                                                                                                     704795
    ##                                                                                                        "2-(2-Chlorophenoxy)-N-[3-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]propanamide"
    ##                                                                                                                                                                                                       1797
    ##                                                                                                                                                                                        "o-Aminoazotoluene"
    ##                                                                                                                                                                                                     723118
    ##                                                                                                                                                       "6-Benzylthio-4-morpholinopyrazolo[3,4-d]pyrimidine"
    ##                                                                                                                                                                                                     740617
    ##                                                                                                                                                                                    "imidazole-5-one deri."
    ##                                                                                                                                                                                                      19781
    ##                                                                                                                                                                        "Phenol, 4,4'-(1,6-hexanediyl)bis-"
    ##                                                                                                                                                                                                     740844
    ##                                                                                                        "4,6a-Dihydroxy-7-(4-methoxyphenyl)-8-methyl-1,3-dioxo-2-phenylpyrrolo[3,4-d]indole-9-carbonitrile"
    ##                                                                                                                                                                                                     699777
    ##                                                                                                                                                  "5-(Methoxymethyl)-6-[(E)-2-nitrovinyl]-1,3-benzodioxole"
    ##                                                                                                                                                                                                     731388
    ##                                                                                                                                              "2-Benzylthio-4-chloro-5-cyano-N-(5,6-diphenyl-1,2,4-tria..."
    ##                                                                                                                                                                                                     111118
    ##                                                                                                                                                                    "Bis(4-chlorophenyl) carbonotrithioate"
    ##                                                                                                                                                                                                     666389
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     712411
    ##                                                                                             "Tetramethyl (1R,5R,6S,7R,9S)-3-benzoyloxy-5-hydroxy-7-phenylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate"
    ##                                                                                                                                                                                                     699383
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     793726
    ##                                                                                                                                                                                               "CCT-245737"
    ##                                                                                                                                                                                                     737453
    ##                                                                                                                                              "1-(2-deoxy-.beta.-d-ribofuranosyl)-5-carbomethoxy-2-pyri..."
    ##                                                                                                                                                                                                     697127
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     720413
    ##                                                                                                                          "6-Ethoxy-2-(3-oxo-5-phenyl-2,3-dihydrofuran-2-yl)-2h-1,4-benzothiazin-3(4h)-one"
    ##                                                                                                                                                                                                     706978
    ##                                                                                                                          "4-[[1-(4-Methoxyphenyl)-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]methyl]morpholine"
    ##                                                                                                                                                                                                     659192
    ##                                                                                                                                                                                                "LS-158387"
    ##                                                                                                                                                                                                     762153
    ##                                                                                                                                                                                                  "ST-3595"
    ##                                                                                                                                                                                                     617846
    ##                                                                                                            "4,13-Dimethyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaene;bromide"
    ##                                                                                                                                                                                                     709958
    ##                                                                                                       "Tert-butyl N-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamoylamino]hexyl]carbamate"
    ##                                                                                                                                                                                                     767222
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     703018
    ##                                                                                                                                                                                     "3-allylthiohydantoin"
    ##                                                                                                                                                                                                     710402
    ##                                                                                                                                                     "2-(2-Pyridylsulfanyl)-6-(trifluoromethyl)quinoxaline"
    ##                                                                                                                                                                                                     744166
    ##                                                                                                                               "N-[2-[(Z)-6-(2-Methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]propanamide"
    ##                                                                                                                                                                                                     699391
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     707060
    ##                                                                                                                                                                                                "STK761344"
    ##                                                                                                                                                                                                     268925
    ##                                                                                                                                                                                "Di-n-octyl-secalonsaure A"
    ##                                                                                                                                                                                                     733795
    ##                                                                                                                                              "3-O-Methyl-16-formyl-17-(2'-furyl)estra-1,3,5(10),16-tet..."
    ##                                                                                                                                                                                                     109248
    ##                                                                                                                                            "1-(3-((Dicyclohexylamino)methyl)-2,4-dihydroxyphenyl)ethanone"
    ##                                                                                                                                                                                                     708447
    ## "[2-[[[5-(4-Amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [3,4-dihydroxy-5-[4-(octadecylamino)-2-oxopyrimidin"
    ##                                                                                                                                                                                                     671139
    ##                                                                                                               "(6-Acetyl-4-oxo-1,3-diphenyl-2-thioxo-thieno[2,3-d]pyrimidin-5-yl) thiophene-2-carboxylate"
    ##                                                                                                                                                                                                     683784
    ##                             "[(E)-[(8R,9S,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino] 9-oxo-10H-acridine-4-carboxylate"
    ##                                                                                                                                                                                                     699167
    ##                                                                                                                                  "3,4-Diacetoxycinnamic acid 2-[(3,4-diacetoxycinnamoyl)amino]ethyl ester"
    ##                                                                                                                                                                                                     699449
    ##                                                                                                                                            "4-[4-(2-Dimethylaminoethyloxy)phenyl]-3-phenoxy-chromen-2-one"
    ##                                                                                                                                                                                                       7233
    ##                               "9,24-Dibromononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22(27),23,25,28(32),29,33-hexadecaene-12,21-dione"
    ##                                                                                                                                                                                                     667934
    ##                                                                                                                    "2-(6-Anilino-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol"
    ##                                                                                                                                                                                                     732859
    ##                                                                                                                                              "2-chloro-1-(benzenesulfonyl)piperidine-4-carboxilic acid..."
    ##                                                                                                                                                                                                      22984
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     674093
    ##                                                                                                                         "2-Phenyl-N-[8-[(2-phenylquinoline-4-carbonyl)amino]octyl]quinoline-4-carboxamide"
    ##                                                                                                                                                                                                     711880
    ##                             "(5Z)-5-[[4-(Dimethylamino)phenyl]methylidene]-3-[7-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one"
    ##                                                                                                                                                                                                     109509
    ##                                                                                     "17-[1-[2-(Dimethylamino)ethylamino]ethyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol"
    ##                                                                                                                                                                                                     661747
    ##                                                                                                                                                               "Ursa-11,13(18)-dien-28-oic acid-3.beta.-ol"
    ##                                                                                                                                                                                                     767228
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     696051
    ##                                                                                                                                           "Acetamide, N-[5-bromo-3-[(4-chlorophenyl)sulfonyl]-2-thienyl]-"
    ##                                                                                                                                                                                                     141562
    ##                                                                                                                                              "1-[(2-methylquinolin-3-yl)methyl]-3,5,7-triaza-1-azoniat..."
    ##                                                                                                                                                                                                     720935
    ##                                                                                                                                                  "2-[4-(methoxy)phenoxy]-3-phenyl-5,7-diamminoquinoxaline"
    ##                                                                                                                                                                                                     308879
    ##                                                                                                                                                                                               "Panaxadiol"
    ##                                                                                                                                                                                                     663979
    ##                                                                                                                                                                                                 "LS-87642"
    ##                                                                                                                                                                                                     742096
    ##                                                                                                                                                                                      "hydroxy pyrazolines"
    ##                                                                                                                                                                                                     746311
    ##                                                                                                                               "4-[N-(5-Chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol"
    ##                                                                                                                                                                                                     720065
    ##                                                                                                                                                                                               "Vedelianin"
    ##                                                                                                                                                                                                     765420
    ##                                                                                                                                                                                                    "ml311"
    ##                                                                                                                                                                                                     665764
    ##                                                                                                                                                                                                 "LS-97508"
    ##                                                                                                                                                                                                     698453
    ##                                                                                       "N-[(Z)-1-(4-Methylphenyl)ethylideneamino]-2-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]carbamoyl]anilino]benzamide"
    ##                                                                                                                                                                                                     718157
    ##                                                                                                                                    "4-[(Z)-Hydroxyiminomethyl]-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol"
    ##                                                                                                                                                                                                     670862
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     671134
    ##                                                                                                              "6-Acetyl-4-oxo-1,3-diphenyl-2-thioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-5-yl benzoate"
    ##                                                                                                                                                                                                     105550
    ##                                                                                                                                             "4-Nitro-2-(1H-1,2,4-triazol-5-yl)-1H-isoindole-1,3(2H)-dione"
    ##                                                                                                                                                                                                     792847
    ##                                                                                                                                                                                              "INCB-047775"
    ##                                                                                                                                                                                                     363979
    ##                                                                                                                                                            "active compound from cephalodiscus gilchristi"
    ##                                                                                                                                                                                                     757148
    ##                                                                                                                                                                                                 "AZD-7762"
    ##                                                                                                                                                                                                     345647
    ##                                                                                                                                                                                            "chaetochromin"
    ##                                                                                                                                                                                                     226080
    ##                                                                                                                                                                                                "RAPAMYCIN"
    ##                                                                                                                                                                                                     693767
    ##                                                                                                                     "Diethyl 2-((4-((3-chloro-2-phenyl-6-quinoxalinyl)methoxy)benzoyl)amino)pentanedioate"
    ##                                                                                                                                                                                                     652048
    ##                                                                                                                                    "2-[(Z)-1-(1H-Benzimidazol-2-yl)-2-(4-chlorophenyl)vinyl]thiazol-4-one"
    ##                                                                                                                                                                                                     655035
    ##                                                                                                                                       "N-[4-[(5-Acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]phenyl]acetamide"
    ##                                                                                                                                                                                                      95678
    ##                                                                                                                                                                                                     "3-HP"
    ##                                                                                                                                                                                                         NA
    ##                                                                                                                                                                                                         NA
    ##                                                                                                                                                                                                     676790
    ##                                                                                                                                              "Olean-12-en-28-oic acid, 3-.beta.-(6-methyl-.beta.-D-glu..."
    ##                                                                                                                                                                                                     676779
    ##                                                                                                                                              "Olean-12-en-28-oic acid, 3-.beta.-[3-O-(.beta.-L-arabino..."
    ##                                                                                                                                                                                                     289491
    ##                                                                                                                                                                                                 "CHETOMIN"
    ##                                                                                                                                                                                                     676794
    ##                                                                                                                                              "Olean-12-en-28-oic acid, 3-.beta.-(6-methyl-.beta.-D-glu..."
    ##                                                                                                                                                                                                     676774
    ##                                                                                                                                              "Olean-12-en-28-oic acid, 3-.beta.-[2-O-(.beta.-D-glucopy..."
    ##                                                                                                                                                                                                     687005
    ##                                                                                                                                                                                                         ""
    ##                                                                                                                                                                                                     722659
    ##                                                                                                                                              "N-methylpiperazinoacetyl-partricin A dimethylaminoethyla..."
    ##                                                                                                                                                                                                     682435
    ##                                                                                                                                           "(4Z)-2-Methyl-4-pyridin-2-yliminobenzo[f][1,3]benzoxazol-9-one"
    ##                                                                                                                                                                                                      90394
    ##                                                                                                                                                                                         "8-aminoadenosine"
    ##                                                                                                                                                                                                     676788
    ##                                                                                                                                              "Olean-12-en-28-oic acid, 3-.beta.-(6-methyl-.beta.-D-glu..."
    ##                                                                                                                                                                                                     781761
    ##                                                                                                                                                                                               "LY-3009120"
    ##                                                                                                                                                                                                     671421
    ##                                                                                                                                                                                          "AN-689/41741358"

## 4.2 Correlating DNA Copy Number Alteration and Gene Expression

We can assess the extent to which a gene’s expression may be regulated by copy gain or loss by computing the correlation between its NCI-60 transcript expression and DNA copy number alteration pattern. The overall distribution of such correlations can guide consideration of their significance. In this setting, it is insightful to consider the extent to which particular classes of genes may be regulated by copy alteration. This example illustrates the computation and visualization of the gene copy number vs. expression correlation distribution, while situating the median correlation for a set of oncogenes within the observed distribution.

    molData <- getMolDataMatrices()

    # Get Data
    copGenes <- removeMolDataType(rownames(molData[["cop"]]))
    expGenes <- removeMolDataType(rownames(molData[["exp"]]))
    genes <- intersect(copGenes, expGenes)

    # Generate the appropriate rownames
    expGeneLabels <- paste0("exp", genes)
    copGeneLabels <- paste0("cop", genes)

    a <- molData[["exp"]][expGeneLabels,]
    b <- molData[["cop"]][copGeneLabels,]
    allGenes <- rowCors(a, b)

    #selectedOncogenes <- c("FZD1", "JAK2", "ALK", "PIK3CG", "RET", "CDC25A", "PDGFB", "PIK3CB", "WNT3")
    selectedOncogenes <- c("ABL1", "ALK", "BRAF", "CCND1", "CCND3", "CCNE1", "CCNE2",
                                                 "CDC25A", "EGFR", "ERBB2", "EZH2", "FOS", "FOXL2", "HRAS",
                                                 "IDH1", "IDH2", "JAK2", "KIT", "KRAS", "MET", "MOS", "MYC",
                                                 "NRAS", "PDGFB", "PDGFRA", "PIK3CA", "PIK3CB", "PIK3CD",
                                                 "PIK3CG", "PIM1", "PML", "RAF1", "REL", "RET", "SRC", "STK11",
                                                 "TP63", "WNT10B", "WNT4", "WNT2B", "WNT9A", "WNT3", "WNT5A",
                                                 "WNT5B", "WNT10A", "WNT11", "WNT2", "WNT1", "WNT7B", "WISP1",
                                                 "WNT8B", "WNT7A", "WNT16", "WISP2", "WISP3", "FZD5", "FZD1")
    selectedOncogenes <- intersect(selectedOncogenes, genes)

    # Generate the appropriate rownames
    expGeneLabels <- paste0("exp", selectedOncogenes)
    copGeneLabels <- paste0("cop", selectedOncogenes)

    a <- molData[["exp"]][expGeneLabels,]
    b <- molData[["cop"]][copGeneLabels,]
    selectedOncogenesCor <- rowCors(a, b)

    hist(allGenes$cor, main="", xlab="Pearson correlation between expression and copy number", breaks=200, col="lightgray", border="lightgray")

    segments(x0=median(allGenes$cor), y0=0, x1=median(allGenes$cor), y1=175, lty=2, lwd=2)
    text(median(allGenes$cor)+0.02, y=175, adj=0, labels="Median Correlation\nAll Genes", cex=0.75)

    segments(x0=median(selectedOncogenesCor$cor), y0=0, x1=median(selectedOncogenesCor$cor), y1=140, lty=2, lwd=2, col="red")
    text(median(selectedOncogenesCor$cor)+0.02, y=140, adj=0, labels="Median Correlation\nOncogenes", cex=0.75)

    rug(selectedOncogenesCor$cor, col="red")

## 4.3 Assessing Correlative Evidence for a Drug MOA Hypothesis

rcellminer makes it easy to consider whether the available pharmacogenomic data support a hypothesis relating to drug mechanism of action. For example, higher expression of anti-apoptotic genes could plausibly promote cell survival in the face of DNA damage induced by topoisomerase inhibitors, thereby contributing to drug resistance. To explore this further, we can check if the expression of known anti-apoptotic genes is significantly negatively correlated with the activity of the topoisomerase 1 inhibitor camptothecin.

    # Get normalized (Z-score) NCI-60 gene expression and drug activity data.
    nci60DrugActZ <- exprs(getAct(rcellminerData::drugData))
    nci60GeneExpZ <- getAllFeatureData(rcellminerData::molData)[["exp"]]

    antiApoptosisGenes <- c("BAG1", "BAG3", "BAG4", "BCL10", "BCL2",
                                                    "BCL2A1", "BCL2L1", "BCL2L10", "BCL2L2",
                                                    "BFAR", "BIRC3", "BIRC6", "BNIP1", "BNIP2",
                                                    "BNIP3", "BNIP3L", "BRAF", "CASP3", "CD27",
                                                    "CD40LG", "CFLAR", "CIDEA", "DAPK1", "DFFA",
                                                    "FAS", "IGF1R", "MCL1", "NOL3", "TMBIM1",
                                                    "TP53", "TP73", "XIAP")
    camptothecinNsc <- "94600"

    # Compute table of correlations between camptothecin activity and anti-apoptosis gene expression.
    pcResults <- patternComparison(nci60DrugActZ[camptothecinNsc, ], nci60GeneExpZ[antiApoptosisGenes, ])

    # Adjust p-values for multiple comparisons, sort with respect to q-values.
    pcResults$QVAL <- p.adjust(pcResults$PVAL, method = "fdr")
    pcResults <- pcResults[order(pcResults$QVAL), ]

    # Identify genes with significant negative correlations (FDR < 0.1)
    pcResults[((pcResults$COR < 0) & (pcResults$QVAL < 0.10)), ]

    ##               COR        PVAL       QVAL
    ## BCL2L2 -0.3947181 0.001802755 0.05768817

Two genes, the BAX-antagonists TMBIM1 and BCL2L2, have NCI-60 expression patterns that are significantly negatively correlated with camptothecin activity. Plots illustrating these relationships are constructed below.

    colorTab <- loadNciColorSet(returnDf = TRUE)
    tissueColorTab <- unique(colorTab[, c("tissues", "colors")])

    plotData <- as.data.frame(t(rbind(nci60DrugActZ[camptothecinNsc, , drop=FALSE],
                                                                        nci60GeneExpZ[c("TMBIM1", "BCL2L2"), ])))
    colnames(plotData) <- c("Camptothecin", "TMBIM1", "BCL2L2")

    plot(x=plotData$TMBIM1, y=plotData$Camptothecin, col=colorTab$colors, pch=16,
             xlab="TMBIM1 mRNA exp (Z-score)", ylab="Camptothecin Activity (Z-score)",
             main=paste0("Camptothecin Activity vs. TMBIM Expression (r = ",
                                    round(pcResults["TMBIM1", "COR"], 2), ")"))
    abline(lm(formula("Camptothecin ~ TMBIM1"), plotData), col="red")
    legend("bottomleft", legend=tissueColorTab$tissues, col=tissueColorTab$colors,
                 cex=0.7, pch = 16)

    plot(x=plotData$BCL2L2, y=plotData$Camptothecin, col=colorTab$colors, pch=16,
             xlab="BCL2L2 mRNA exp (Z-score)", ylab="Camptothecin Activity (Z-score)",
             main=paste0("Camptothecin Activity vs. BCL2L2 Expression (r = ",
                                    round(pcResults["BCL2L2", "COR"], 2), ")"))
    abline(lm(formula("Camptothecin ~ BCL2L2"), plotData), col="red")
    legend("bottomleft", legend=tissueColorTab$tissues, col=tissueColorTab$colors,
                 cex=0.7, pch = 16)

## 4.4 Relating Gene Alteration Patterns to Drug Responses

Alterations of selected DNA repair genes may have predictive value for anticancer drug activity. Using rcellminer, we can flexibly script analyses to explore such gene-drug associations. The analyses below follow elements of the approach presented in Sousa et al., though the detailed results may differ somewhat due to simplifications made for illustrative purposes. Our aim is to catalogue impaired DNA repair gene function in the NCI-60, due either to deleterious mutation or lack of expression. These alteration patterns can then be related to drug response behavior by considering differences in drug activity between altered and non-altered cell lines.

We start by obtaining NCI-60 drug activity data (-logGI50) for 158 FDA-approved drugs, together with corresponding gene expression data (log2 intensity), and binary muation data (where a value of one indicates the presence of a deleterious mution, in either the heterozygous or homozygous state).

    # Get Cellminer data
    # getFeatureAnnot() returns a named list of data frames with annotation data
    # for drugs ("drug") and drug activity repeat experiments ("drugRepeat").
    drugAnnot <- getFeatureAnnot(rcellminerData::drugData)[["drug"]]
    fdaDrugAnnot <- drugAnnot[which(drugAnnot$FDA_STATUS == "FDA approved"), ]

    nci60FdaDrugAct <- getDrugActivityData(nscSet = fdaDrugAnnot$NSC)
    nci60GeneExp <- getAllFeatureData(rcellminerData::molData)[["xai"]]
    nci60GeneMut <- getAllFeatureData(rcellminerData::molData)[["mut"]]

We then visualize the NCI-60 mutation patterns for a subset of DNA repair genes.

    dnarGeneSet <- c("APC", "APLF", "ATM", "CLSPN", "ERCC6", "FANCI",
                     "FANCM", "GEN1", "HLTF", "MLH1", "POLD1", "POLE", "POLG",
                     "POLQ", "RAD54L", "REV3L", "RMI1", "SLX4", "SMARCA4", "SMC2",
                     "TP53", "WRN")
    dnarGeneSet <- intersect(dnarGeneSet, rownames(nci60GeneMut))

    dnarGeneMut <- nci60GeneMut[dnarGeneSet, ]

    # Identify most frequently mutated genes.
    numMutLines <- apply(dnarGeneMut, MARGIN = 1, FUN = sum)
    sort(numMutLines, decreasing = TRUE)

    ##    TP53   FANCM SMARCA4     APC    MLH1    RMI1     WRN    POLQ   ERCC6   REV3L
    ##    2454     672     531     449     416     368     355     350     292     268
    ##     ATM    POLE    SLX4    APLF   FANCI    HLTF   POLD1    POLG    SMC2    GEN1
    ##     262     209     189     181     174     144     127     120     107      71
    ##  RAD54L   CLSPN
    ##      65      38

    dnarGeneMutPlotData <- dnarGeneMut[order(numMutLines), ]
    heatmap(dnarGeneMutPlotData, scale="none", Rowv = NA, Colv = NA, col = c("grey", "red"),
                    main="Deleterious mutations")

A similar plot can be developed to indicate DNA repair genes with little or no expression in particular NCI-60 cell lines.

    dnarGeneExp <- nci60GeneExp[dnarGeneSet, ]

    hist(dnarGeneExp, xlab="mRNA expression (log2 intensity)",
             main="Distribution of DNA repair gene expression values")

    # Set low expression threshold to 1st percentile of expression values.
    lowExpThreshold <- quantile(dnarGeneExp, na.rm = TRUE, probs = c(0.01))
    lowExpThreshold

    ##      1%
    ## 4.36597

    # Construct binary (potential) expression knockout matrix.
    dnarGeneExpKo <- matrix(0, nrow=nrow(dnarGeneExp), ncol=ncol(dnarGeneExp))
    rownames(dnarGeneExpKo) <- rownames(dnarGeneExp)
    colnames(dnarGeneExpKo) <- colnames(dnarGeneExp)
    dnarGeneExpKo[which(dnarGeneExp < lowExpThreshold)] <- 1

    # Restrict to wild type expression knockouts.
    dnarGeneExpKo[which(dnarGeneMut == 1)] <- 0

    # Identify genes with most frequent loss of expression.
    numExpKoLines <- apply(dnarGeneExpKo, MARGIN = 1, FUN = sum)
    sort(numExpKoLines, decreasing = TRUE)

    ##    APLF    HLTF    MLH1     APC     ATM   CLSPN   ERCC6   FANCI   FANCM    GEN1
    ##       8       3       2       0       0       0       0       0       0       0
    ##   POLD1    POLE    POLG    POLQ  RAD54L   REV3L    RMI1    SLX4 SMARCA4    SMC2
    ##       0       0       0       0       0       0       0       0       0       0
    ##    TP53     WRN
    ##       0       0

    dnarGeneExpKoPlotData <- dnarGeneExpKo[order(numExpKoLines), ]
    heatmap(dnarGeneExpKoPlotData, scale="none", Rowv = NA, Colv = NA,
                    col = c("grey", "blue"), main="Potential expression knockouts")

Finally, we merge the data from the above plots to show DNA repair gene alterations by mutation or lack of expression.

    dnarGeneAlt <- matrix(0, nrow=nrow(dnarGeneExp), ncol=ncol(dnarGeneExp))
    rownames(dnarGeneAlt) <- rownames(dnarGeneExp)
    colnames(dnarGeneAlt) <- colnames(dnarGeneExp)
    dnarGeneAlt[which(dnarGeneMut == 1)] <- 1
    dnarGeneAlt[which(dnarGeneExpKo == 1)] <- 2

    # Identify genes with most frequent alterations (by mutation or lack of expression).
    numAltLines <- apply(dnarGeneAlt, MARGIN = 1, FUN = sum)
    sort(numAltLines, decreasing = TRUE)

    ##    APLF    HLTF    MLH1     APC     ATM   CLSPN   ERCC6   FANCI   FANCM    GEN1
    ##      16       6       4       0       0       0       0       0       0       0
    ##   POLD1    POLE    POLG    POLQ  RAD54L   REV3L    RMI1    SLX4 SMARCA4    SMC2
    ##       0       0       0       0       0       0       0       0       0       0
    ##    TP53     WRN
    ##       0       0

    dnarGeneAltPlotData <- dnarGeneAlt[order(numAltLines), ]
    heatmap(dnarGeneAltPlotData, scale="none", Rowv = NA, Colv = NA,
                    col = c("grey", "red", "blue"),
                    main="Altered genes by mutation (red) or low expression (blue)")

For any altered gene, we can identify drugs with significantly different activity between altered and non-altered cell lines.

    geneName <- "APLF"
    altLineIndices <- which(dnarGeneAlt[geneName, ] != 0)
    nonAltLineIndices <- which(dnarGeneAlt[geneName, ] == 0)

    drugAssocTab <- data.frame(GENE=geneName, DRUG_NAME=fdaDrugAnnot$NAME,
                                                         DRUG_NSC=fdaDrugAnnot$NSC, TTEST_PVAL=NA,
                                                         ADJ_PVAL=NA, MEAN_ACT_DIFF=NA,
                                                         stringsAsFactors = FALSE)
    rownames(drugAssocTab) <- drugAssocTab$DRUG_NSC
    for (drugNsc in drugAssocTab$DRUG_NSC){
        ttestResult <- t.test(x=nci60FdaDrugAct[drugNsc, altLineIndices],
                                                    y=nci60FdaDrugAct[drugNsc, nonAltLineIndices])
        drugAssocTab[drugNsc, "TTEST_PVAL"] <- ttestResult$p.value
        drugAssocTab[drugNsc, "MEAN_ACT_DIFF"] <-
            ttestResult$estimate[1] - ttestResult$estimate[2]
    }

    drugAssocTab$ADJ_PVAL <- p.adjust(drugAssocTab$TTEST_PVAL, method = "bonferroni")
    drugAssocTab <- drugAssocTab[order(drugAssocTab$ADJ_PVAL), ]

    drugAssocTab[drugAssocTab$ADJ_PVAL < 0.05,
                             c("GENE", "DRUG_NAME", "DRUG_NSC", "ADJ_PVAL", "MEAN_ACT_DIFF")]

    ##        GENE DRUG_NAME DRUG_NSC   ADJ_PVAL MEAN_ACT_DIFF
    ## 628503 APLF Docetaxel   628503 0.02999736     0.7816279
    ## 180973 APLF Tamoxifen   180973 0.03859606     0.2182271

    meanActDiff <- drugAssocTab$MEAN_ACT_DIFF
    negLog10Pval <- -log10(drugAssocTab$TTEST_PVAL)
    plot(x=meanActDiff, y=negLog10Pval, xlim = c((min(meanActDiff)-1), (max(meanActDiff)+1)),
             xlab="Difference between -logGI50 means (altered vs. non-altered lines)",
             ylab="-log10(p-value)", main=(paste0(geneName, " Drug Response Associations")))

    ptLabels <- character(length(drugAssocTab$DRUG_NAME))
    numLabeledPts <- 7 # label the k most significant drug associations
    ptLabels[1:numLabeledPts] <- drugAssocTab$DRUG_NAME[1:numLabeledPts]
    text(x=meanActDiff, negLog10Pval, ptLabels, cex=0.9, pos=4, col="red")

# 5 Session Information

    sessionInfo()

    ## R version 4.0.2 (2020-06-22)
    ## Platform: x86_64-w64-mingw32/x64 (64-bit)
    ## Running under: Windows Server 2012 R2 x64 (build 9600)
    ##
    ## Matrix products: default
    ##
    ## locale:
    ## [1] LC_COLLATE=C
    ## [2] LC_CTYPE=English_United States.1252
    ## [3] LC_MONETARY=English_United States.1252
    ## [4] LC_NUMERIC=C
    ## [5] LC_TIME=English_United States.1252
    ##
    ## attached base packages:
    ## [1] parallel  stats     graphics  grDevices utils     datasets  methods
    ## [8] base
    ##
    ## other attached packages:
    ## [1] rcellminer_2.10.2     rcellminerData_2.10.2 Biobase_2.48.0
    ## [4] BiocGenerics_0.34.0   knitr_1.30            BiocStyle_2.16.1
    ##
    ## loaded via a namespace (and not attached):
    ##  [1] Rcpp_1.0.5          compiler_4.0.2      pillar_1.4.6
    ##  [4] BiocManager_1.30.10 bitops_1.0-6        tools_4.0.2
    ##  [7] digest_0.6.25       evaluate_0.14       lifecycle_0.2.0
    ## [10] tibble_3.0.3        gtable_0.3.0        pkgconfig_2.0.3
    ## [13] rlang_0.4.7         magick_2.4.0        yaml_2.2.1
    ## [16] xfun_0.18           stringr_1.4.0       dplyr_1.0.2
    ## [19] caTools_1.18.0      gtools_3.8.2        generics_0.0.2
    ## [22] vctrs_0.3.4         grid_4.0.2          tidyselect_1.1.0
    ## [25] glue_1.4.2          R6_2.4.1            rmarkdown_2.4
    ## [28] bookdown_0.20       ggplot2_3.3.2       purrr_0.3.4
    ## [31] magrittr_1.5        gplots_3.1.0        scales_1.1.1
    ## [34] htmltools_0.5.0     ellipsis_0.3.1      colorspace_1.4-1
    ## [37] KernSmooth_2.23-17  stringi_1.5.3       munsell_0.5.0
    ## [40] crayon_1.3.4

# 6 References

- Reinhold, W.C., et al. (2012) CellMiner: a web-based suite of genomic and pharmacologic tools to explore transcript and drug patterns in the NCI-60 cell line set. Cancer Research, 72, 3499-3511.

- Sousa, F.G., et al. (2015) Alterations of DNA repair genes in the NCi-60 cell lines and their predictive value for anticancer drug activity. DNA Repair 28 (2015) 107-115.

- Varma, S., et al. (2014) High Resolution Copy Number Variation Data in the NCI-60 Cancer Cell Lines from Whole Genome Microarrays Accessible through CellMiner. PLoS ONE 9(3): e92047.