Coding for Shinylive app in Python
The entire code for this Shiny app in Python were written in VS Code initially. When I was looking for places to deploy the app, I then migrated the code to RStudio IDE (note: recently I saw Python code in Quarto documents being used in VS Code after I’ve deployed this app, so this might be another option).
For data preparation stage, please visit this post for details.
Trialling open-source large-language models
There have been a lot of hypes surrounding large-language models (LLMs) or generative pre-trained transformers (GPTs). I’m still somewhat both reserved and excited about them at present. The area I’m most concerned with is where are the relevant laws, regulations and ethics on using these tools in public domains, whether for private or commercial uses, and will they be country-specific or globally streamlined? While I have these questions in mind, I’m not denying the fact that they can be useful for a few well-known purposes in coding, such as requesting for regex code templates for text cleaning or asking for code snippets while programmers are busy with several tasks at the same time.
I thought to trial out the open-source LLMs a little bit when I was working on this app, since they were the open and transparent versions with potentials for personal or commercial uses. So I’ve tested about 3 different open-source LLMs, which were H2OGPT, HuggingChat and StableLM. I decided to only give minimal amount of prompts (I’ve given H2OGPT three prompts, and only one prompt each for either HuggingChat and StableLM), and the question was framed around providing a code outline for building a Shiny app using Python and Polars dataframe libary, and see what answers they could each provide.
All of them produced answers that were close to what I’ve asked for, i.e. I could see a code outline for a Shiny app.py file at first but it was more like R code, with one case mixing both Python and R in the code concurrently. However, none of them actually reached exactly how I’ve asked them to provide, perhaps if I’ve given more prompts then they might manage to provide answers closer to the request. Also, none of them were able to pick up the more recent Polars dataframe library (which were probably more prominent from 2021 onwards) and also Shiny in Python (which was also quite new as well, only out of alpha phase recently). All of them only showed code using Pandas dataframe libray, even though I did mention Polars in all of the question prompts. Once I get to use more of these open-source LLMs in the future, which currently are gaining more traction from what I’ve read online, I think I might try to write another post about them later.
Using Shiny in Python documentations
After trialling open-source LLMs a bit to help with the coding part (although not as helpful as I first imagined, but they still somewhat provided a rough code framework for Shiny apps), I completed the app.py script in the end by using mainly documents from Shiny for Python website. I still think thorough documentations for any products are still fundamental and inevitable, because these documentations will be sources to provide high-quality data for training these LLMs which means they’ll be of higher quality too.
Several links I’ve used and found to be very informative:
“Shiny for Python out of alpha” - quick summary on recent status update and new features such as shinyswatch and shinywidgets on Shiny for Python
“Quickstart for R users” - a very useful link for people who are R users or already familiar with Shiny apps in R, and would like to build Shiny apps in Python
“Shinylive: Shiny + WebAssembly” - great for understanding Shinylive
“Shinylive applications embedded in Quarto documents” - this is all about embedding shinylive app in Quarto - the webpage link provided here is from this GitHub repository on Quarto extension for shinylive
App deployment
After building the app in a workable condition, I started looking at where and how to deploy this Shiny app written in Python. Initially I used the easiest method as stated from the Shinylive link above, which was to deploy on Shinylive editor. One drawback for this was that the application URL was extremely long as the URL hash would store the entire app code inside. However, this was indeed one of the simplest ways to share the apps with others quickly, by simply providing the URL link with the intended audience.
I then went on to try another method where I spent one afternoon trying to figure out that I had to add an install_certificate.command for my operating system since I installed Python by using Homebrew in the first place (which some clever users might already know to avoid…), so that I could resolve the SSL certificate issue if I’m trying to connect with Shinyapps.io.
I also tried to follow another method from an earlier time which suggested to deploy the app directly on GitHub Pages, but since then the code was changed and updated to a different version and the old method no longer worked as nicely as mentioned (a lot of the code for Shiny in Python can still be experimental, and can change drastically, so check the sources to see the latest updates). I then stumbled upon another GitHub repository from the Quarto team at Posit/RStudio and looked into the possibility and tested it. Eventually, I settled on this method - embedding the app in a Quarto document, which provided both code and app itself on this very same webpage down below.
One of the downsides of the following code that I couldn’t quite get rid of yet was the poor file importation style. for loading a .csv file locally. I’ve added code annotations as comments to explain what I’ve done. The solution to import .csv file into app.py for the embedding version was from this discussion in the repository (thanks to that particular user who found this hacky way to do it). However, the plus side was that coding for the rest of the app was not bad at all and worked seamlessly. I’ll try to follow up later on whether importing .csv file for app embedding could be easier, perhaps this might be something the Quarto team is working right now.
The second downside was that shinyswatch package might not be functional yet for this embedding method (but most likely would work if deploying apps to shinyapps.io). This meant there would be no background visual themes yet for apps embedded in Quarto docs, but hopefully this would be possible in the future. Overall, I was amazed at how easy it was to build, deploy and embed a Shiny app in Python in a Quarto document.
Note: if using Shinylive editor, make sure to include a requirement.txt file if using extra Python packages such as Pandas or Plotly. For embedding apps in Quarto docs, this appears not to be compulsory and only optional when I tried it down below.
Code for this post (.qmd document) is available here.
Shinylive app in action
Note: it may take a few minutes to load the app (code provided at the top, with app at the bottom).
Update on 24/5/23: to avoid manual file input, see this updated post which uses pyodide.http.open_url() method (code change in editor section).
#| standalone: true
#| components: [editor, viewer]
#| layout: vertical
#| viewerHeight: 420
## file: app.py
# ***Import all libraries or packages needed***
# Import shiny ui, app
from shiny import ui, App
# Import shinywidgets
from shinywidgets import output_widget, render_widget
# Import shinyswatch to add themes
#import shinyswatch
# Import plotly express
import plotly.express as px
# Import pandas
import pandas as pd
from pathlib import Path
# User interface---
# Add inputs & outputs
app_ui = ui.page_fluid(
# Add theme - seems to only work in VS code and shinyapps.io
#shinyswatch.theme.superhero(),
# Add heading
ui.h3("Molecular properties of compounds used in COVID-19 clinical trials"),
# Place selection boxes & texts in same row
ui.row(
# Divide the row into two columns
# Column 1 - selection drop-down boxes x 2
ui.column(
4, ui.input_select(
# Specify x variable input
"x", label = "x axis:",
choices = ["Partition coefficients",
"Complexity",
"Heavy atom count",
"Hydrogen bond donor count",
"Hydrogen bond acceptor count",
"Rotatable bond count",
"Molecular weight",
"Exact mass",
"Polar surface area",
"Total atom stereocenter count",
"Total bond stereocenter count"],
),
ui.input_select(
# Specify y variable input
"y", label = "y axis:",
choices = ["Partition coefficients",
"Complexity",
"Heavy atom count",
"Hydrogen bond donor count",
"Hydrogen bond acceptor count",
"Rotatable bond count",
"Molecular weight",
"Exact mass",
"Polar surface area",
"Total atom stereocenter count",
"Total bond stereocenter count"]
)),
# Column 2 - add texts regarding plots
ui.column(
8,
ui.p("Select different molecular properties as x and y axes to produce a scatter plot."),
ui.tags.ul(
ui.tags.li(
"""
Part_coef_group means groups of partition coefficient (xlogp) as shown in the legend on the right"""
),
ui.tags.li(
"""
Toggle each partition coefficient category by clicking on the group names"""
),
ui.tags.li(
"""
Hover over each data point to see compound name and relevant molecular properties"""
)
)),
# Output as a widget (interactive plot)
output_widget("my_widget"),
# Add texts for data source
ui.row(
ui.p(
"""
Data curated by PubChem, accessed from: https://pubchem.ncbi.nlm.nih.gov/#tab=compound&query=covid-19%20clinicaltrials (last access date: 30th Apr 2023)"""
)
)
)
)
# Server---
# Add plotting code within my_widget function within the server function
def server(input, output, session):
@output
@render_widget
def my_widget():
fig = px.scatter(
df, x = input.x(), y = input.y(),
color = "Part_coef_group",
hover_name = "Compound name"
)
fig.layout.height = 400
return fig
# Combine UI & server into Shiny app
app = App(app_ui, server)
# ***Specify data source***
# --Not the best approach yet but works for now--
# Currently this work-around only suits small to medium-size dataset
# Not ideal for large dataset for sure
# To load file locally use the following code
infile = Path(__file__).parent / "pc_cov_pd.csv"
df = pd.read_csv(infile)
# Then manually paste in csv/txt file below
## file: pc_cov_pd.csv
,Compound name,Molecular weight,Polar surface area,Complexity,Partition coefficients,Heavy atom count,Hydrogen bond donor count,Hydrogen bond acceptor count,Rotatable bond count,Exact mass,Monoisotopic mass,Formal charge,Covalently-bonded unit count,Isotope atom count,Total atom stereocenter count,Defined atom stereocenter count,Undefined atoms stereocenter count,Total bond stereocenter count,Defined bond stereocenter count,Undefined bond stereocenter count,Part_coef_group
0,Calcitriol,416.6,60.7,688.0,5.1,30,3,3,6,416.329,416.329,0,1,0,6,6,0,2,2,0,Larger than 6
1,Ubiquinol,865.4,58.9,1600.0,20.2,63,2,4,31,864.7,864.7,0,1,0,0,0,0,9,9,0,Larger than 6
2,Glutamine,146.14,106.0,146.0,-3.1,10,3,4,4,146.069,146.069,0,1,0,1,1,0,0,0,0,Between -11 and 5
3,Aspirin,180.16,63.6,212.0,1.2,13,1,4,3,180.042,180.042,0,1,0,0,0,0,0,0,0,Between -11 and 5
4,1-Methylnicotinamide,137.16,47.0,136.0,-0.1,10,1,1,1,137.071,137.071,1,1,0,0,0,0,0,0,0,Between -11 and 5
5,Losartan,422.9,92.5,520.0,4.3,30,2,5,8,422.162,422.162,0,1,0,0,0,0,0,0,0,Between -11 and 5
6,Vitamin E,430.7,29.5,503.0,10.7,31,1,2,12,430.381,430.381,0,1,0,3,3,0,0,0,0,Larger than 6
7,Nicotinamide,122.12,56.0,114.0,-0.4,9,1,2,1,122.048,122.048,0,1,0,0,0,0,0,0,0,Between -11 and 5
8,Adenosine,267.24,140.0,335.0,-1.1,19,4,8,2,267.097,267.097,0,1,0,4,4,0,0,0,0,Between -11 and 5
9,Inosine,268.23,129.0,405.0,-1.3,19,4,7,2,268.081,268.081,0,1,0,4,4,0,0,0,0,Between -11 and 5
10,Nicotinamide riboside,255.25,117.0,314.0,-1.8,18,4,5,3,255.098,255.098,1,1,0,4,4,0,0,0,0,Between -11 and 5
11,Dimethyl Fumarate,144.12,52.6,141.0,0.7,10,0,4,4,144.042,144.042,0,1,0,0,0,0,1,1,0,Between -11 and 5
12,Inosinic acid,348.21,176.0,555.0,-3.0,23,5,10,4,348.047,348.047,0,1,0,4,4,0,0,0,0,Between -11 and 5
13,Acetyl-L-carnitine,203.24,66.4,214.0,0.4,14,0,4,5,203.116,203.116,0,1,0,1,1,0,0,0,0,Between -11 and 5
14,Camostat,398.4,137.0,602.0,1.1,29,2,6,9,398.159,398.159,0,1,0,0,0,0,0,0,0,Between -11 and 5
15,Estradiol,272.4,40.5,382.0,4.0,20,2,2,0,272.178,272.178,0,1,0,5,5,0,0,0,0,Between -11 and 5
16,Aspartic Acid,133.1,101.0,133.0,-2.8,9,3,5,3,133.038,133.038,0,1,0,1,1,0,0,0,0,Between -11 and 5
17,Ribavirin,244.2,144.0,304.0,-1.8,17,4,7,3,244.081,244.081,0,1,0,4,4,0,0,0,0,Between -11 and 5
18,Angiotensin (1-7),899.0,380.0,1660.0,-3.0,64,12,14,25,898.466,898.466,0,1,0,8,8,0,0,0,0,Between -11 and 5
19,alpha-Maltose,342.3,190.0,382.0,-4.7,23,8,11,4,342.116,342.116,0,1,0,10,10,0,0,0,0,Between -11 and 5
20,Ambrisentan,378.4,81.5,475.0,3.8,28,1,6,7,378.158,378.158,0,1,0,1,1,0,0,0,0,Between -11 and 5
21,Ciclosporin,1202.6,279.0,2330.0,7.5,85,5,12,15,1201.84,1201.84,0,1,0,12,12,0,1,1,0,Larger than 6
22,Ergocalciferol,396.6,20.2,678.0,7.4,29,1,1,5,396.339,396.339,0,1,0,6,6,0,3,3,0,Larger than 6
23,Docosahexaenoic Acid,328.5,37.3,462.0,6.2,24,1,2,14,328.24,328.24,0,1,0,0,0,0,6,6,0,Larger than 6
24,Tacrolimus,804.0,178.0,1480.0,2.7,57,3,12,7,803.482,803.482,0,1,0,14,14,0,2,2,0,Between -11 and 5
25,Budesonide,430.5,93.1,862.0,2.5,31,2,6,4,430.236,430.236,0,1,0,9,8,1,0,0,0,Between -11 and 5
26,Calcifediol,400.6,40.5,655.0,6.2,29,2,2,6,400.334,400.334,0,1,0,5,5,0,2,2,0,Larger than 6
27,Cepharanthine,606.7,61.9,994.0,6.5,45,0,8,2,606.273,606.273,0,1,0,2,2,0,0,0,0,Larger than 6
28,Cholecalciferol,384.6,20.2,610.0,7.9,28,1,1,6,384.339,384.339,0,1,0,5,5,0,2,2,0,Larger than 6
29,Coenzyme Q10,863.3,52.6,1840.0,19.4,63,0,4,31,862.684,862.684,0,1,0,0,0,0,9,9,0,Larger than 6
30,Tacrolimus monohydrate,822.0,179.0,1480.0,,58,4,13,7,821.493,821.493,0,2,0,14,14,0,2,2,0,Larger than 6
31,Alisporivir,1216.6,279.0,2360.0,7.9,86,5,12,15,1215.86,1215.86,0,1,0,13,13,0,1,1,0,Larger than 6
32,Pacritinib,472.6,68.7,644.0,3.8,35,1,7,4,472.247,472.247,0,1,0,0,0,0,1,1,0,Between -11 and 5
33,Topotecan,421.4,103.0,867.0,0.5,31,2,7,3,421.164,421.164,0,1,0,1,1,0,0,0,0,Between -11 and 5
34,Voclosporin,1214.6,279.0,2380.0,7.9,86,5,12,16,1213.84,1213.84,0,1,0,12,12,0,1,1,0,Larger than 6
35,"(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2R)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,3,0,Between -11 and 5
36,Oxytocin,1007.2,450.0,1870.0,-2.6,69,12,15,17,1006.44,1006.44,0,1,0,9,9,0,0,0,0,Between -11 and 5
37,"(1R,4S,6R,10E,14E,16E,21R)-6'-butan-2-yl-21,24-dihydroxy-12-[(2R,4S,6S)-5-[(2S,4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,10,10,3,3,0,Between -11 and 5
38,"Manganese, dichloro((4aS,13aS,17aS,21aS)-1,2,3,4,4a,5,6,12,13,13a,14,15,16,17,17a,18,19,20,21,21a-eicosahydro-7,11-nitrilo-7H-dibenzo(b,H)-5,13,18,21-tetraazacycloheptadecine-kappaN5,kappaN13,kappaN18,kappaN21,kappaN22)-, (pb-7-11-2344'3')-",483.4,61.0,381.0,,29,4,7,0,482.165,482.165,0,4,0,4,4,0,0,0,0,Larger than 6
39,Ivermectin B1a,875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,3,0,Between -11 and 5
40,Dipyridamole,504.6,145.0,561.0,0.7,36,4,12,12,504.317,504.317,0,1,0,0,0,0,0,0,0,Between -11 and 5
41,Tetrandrine,622.7,61.9,979.0,6.4,46,0,8,4,622.304,622.304,0,1,0,2,2,0,0,0,0,Larger than 6
42,Sirolimus,914.2,195.0,1760.0,6.0,65,3,13,6,913.555,913.555,0,1,0,15,15,0,4,4,0,Larger than 6
43,Iloprost,360.5,77.8,606.0,2.8,26,3,4,8,360.23,360.23,0,1,0,6,5,1,2,2,0,Between -11 and 5
44,Ramipril,416.5,95.9,619.0,1.4,30,2,6,10,416.231,416.231,0,1,0,5,5,0,0,0,0,Between -11 and 5
45,Prasugrel hydrochloride,409.9,74.8,555.0,,27,1,6,6,409.091,409.091,0,2,0,1,0,1,0,0,0,Larger than 6
46,Uproleselan,1304.5,383.0,1870.0,-2.0,90,9,27,52,1303.72,1303.72,0,1,0,15,15,0,0,0,0,Between -11 and 5
47,MET-enkephalin,573.7,225.0,847.0,-2.1,40,7,9,16,573.226,573.226,0,1,0,3,3,0,0,0,0,Between -11 and 5
48,"(18Z)-1,14-dihydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",804.0,178.0,1480.0,2.7,57,3,12,7,803.482,803.482,0,1,0,14,0,14,2,2,0,Between -11 and 5
49,"(1R,4S,5'S,6R,6'R,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,19,1,3,3,0,Between -11 and 5
50,Plitidepsin,1110.3,285.0,2200.0,5.7,79,4,15,15,1109.63,1109.63,0,1,0,12,12,0,0,0,0,Larger than 6
51,"(10Z,14Z,16Z)-6'-butan-2-yl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,0,20,3,3,0,Between -11 and 5
52,"(1R,4S,5'S,6R,6'R,8R,12S,13S,20R,21R,24S)-6'-[(2R)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,0,3,Between -11 and 5
53,Rubramin,1355.4,476.0,3220.0,,93,9,21,16,1354.57,1354.57,-3,3,0,14,14,0,3,3,0,Larger than 6
54,"(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,3,0,Between -11 and 5
55,Zidovudine,267.24,93.2,484.0,0.0,19,2,6,3,267.097,267.097,0,1,0,3,3,0,0,0,0,Between -11 and 5
56,Resveratrol,228.24,60.7,246.0,3.1,17,3,3,2,228.079,228.079,0,1,0,0,0,0,1,1,0,Between -11 and 5
57,Curcumin,368.4,93.1,507.0,3.2,27,2,6,8,368.126,368.126,0,1,0,0,0,0,2,2,0,Between -11 and 5
58,"6'-Butan-2-yl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,0,20,3,0,3,Between -11 and 5
59,Regorafenib,482.8,92.4,686.0,4.2,33,3,8,5,482.077,482.077,0,1,0,0,0,0,0,0,0,Between -11 and 5
60,Pharmakon1600-01300027,875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,17,3,3,3,0,Between -11 and 5
61,"(1R,4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,2,1,Between -11 and 5
62,"(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,3,0,Between -11 and 5
63,Methylcobalamin,1345.4,449.0,3160.0,,92,10,20,26,1344.6,1344.6,0,3,0,14,13,1,3,3,0,Larger than 6
64,Spironolactone,416.6,85.7,818.0,2.9,29,0,5,2,416.202,416.202,0,1,0,7,7,0,0,0,0,Between -11 and 5
65,Prednisone,358.4,91.7,764.0,1.5,26,2,5,2,358.178,358.178,0,1,0,6,6,0,0,0,0,Between -11 and 5
66,Quercetin,302.23,127.0,488.0,1.5,22,5,7,1,302.043,302.043,0,1,0,0,0,0,0,0,0,Between -11 and 5
67,Calderol,418.7,41.5,655.0,,30,3,3,6,418.345,418.345,0,2,0,5,5,0,2,2,0,Larger than 6
68,Dactolisib,469.5,73.1,872.0,5.2,36,0,4,3,469.19,469.19,0,1,0,0,0,0,0,0,0,Larger than 6
69,Enzalutamide,464.4,109.0,839.0,3.6,32,1,8,3,464.093,464.093,0,1,0,0,0,0,0,0,0,Between -11 and 5
70,Selinexor,443.3,97.6,621.0,3.0,31,2,12,5,443.093,443.093,0,1,0,0,0,0,1,1,0,Between -11 and 5
71,Chlorpromazine,318.9,31.8,339.0,5.2,21,0,3,4,318.096,318.096,0,1,0,0,0,0,0,0,0,Larger than 6
72,Itraconazolum [Latin],705.6,101.0,1120.0,5.7,49,0,9,11,704.239,704.239,0,1,0,3,0,3,0,0,0,Larger than 6
73,Loratadine,382.9,42.4,569.0,5.2,27,0,3,2,382.145,382.145,0,1,0,0,0,0,0,0,0,Larger than 6
74,Nifedipine,346.3,110.0,608.0,2.2,25,1,7,5,346.116,346.116,0,1,0,0,0,0,0,0,0,Between -11 and 5
75,Prazosin,383.4,107.0,544.0,2.0,28,1,8,4,383.159,383.159,0,1,0,0,0,0,0,0,0,Between -11 and 5
76,Alizarin,240.21,74.6,378.0,3.2,18,2,4,0,240.042,240.042,0,1,0,0,0,0,0,0,0,Between -11 and 5
77,Methylprednisolone,374.5,94.8,754.0,1.9,27,3,5,2,374.209,374.209,0,1,0,8,8,0,0,0,0,Between -11 and 5
78,Chloroquine sulfate,418.0,111.0,390.0,,27,3,7,8,417.149,417.149,0,2,0,1,0,1,0,0,0,Larger than 6
79,Bardoxolone methyl,505.7,84.2,1210.0,6.7,37,0,5,2,505.319,505.319,0,1,0,7,7,0,0,0,0,Larger than 6
80,"(1R,4S,5'S,6R,6'R,8R,12S,13S,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,0,3,Between -11 and 5
81,Heartgard-30,1736.2,340.0,3340.0,,123,6,28,15,1736.0,1735.0,0,2,0,39,34,5,6,6,0,Larger than 6
82,Ivermectine 100 microg/mL in Acetonitrile,1736.2,340.0,3340.0,,123,6,28,15,1736.0,1735.0,0,2,0,39,39,0,6,6,0,Larger than 6
83,Duvelisib,416.9,86.8,668.0,4.1,30,2,5,4,416.115,416.115,0,1,0,1,1,0,0,0,0,Between -11 and 5
84,"(4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,19,1,3,3,0,Between -11 and 5
85,Zotatifin,487.5,108.0,819.0,2.4,36,2,8,6,487.211,487.211,0,1,0,5,5,0,0,0,0,Between -11 and 5
86,MaxEPA,645.0,74.6,874.0,,47,2,4,28,644.48,644.48,0,2,0,0,0,0,11,11,0,Larger than 6
87,"(1R,4S,5'S,6R,6'R,8R,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,2,1,Between -11 and 5
88,"(1S,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,2,1,Between -11 and 5
89,Indomethacin,357.8,68.5,506.0,4.3,25,1,4,4,357.077,357.077,0,1,0,0,0,0,0,0,0,Between -11 and 5
90,Methylene Blue,319.9,43.9,483.0,,21,0,4,1,319.091,319.091,0,2,0,0,0,0,0,0,0,Larger than 6
91,Bromocresol green,698.0,92.2,742.0,6.5,31,2,5,2,697.725,693.73,0,1,0,0,0,0,0,0,0,Larger than 6
92,Hydroxychloroquine sulfate,434.0,131.0,413.0,,28,4,8,9,433.144,433.144,0,2,0,1,0,1,0,0,0,Larger than 6
93,Ritonavir,720.9,202.0,1040.0,6.0,50,4,9,18,720.313,720.313,0,1,0,4,4,0,0,0,0,Larger than 6
94,Fisetin,286.24,107.0,459.0,2.0,21,4,6,1,286.048,286.048,0,1,0,0,0,0,0,0,0,Between -11 and 5
95,Palbociclib,447.5,103.0,775.0,1.8,33,2,8,5,447.238,447.238,0,1,0,0,0,0,0,0,0,Between -11 and 5
96,Ruxolitinib,306.4,83.2,453.0,2.1,23,1,4,4,306.159,306.159,0,1,0,1,1,0,0,0,0,Between -11 and 5
97,Sildenafil Citrate,666.7,250.0,1070.0,,46,5,15,12,666.232,666.232,0,2,0,0,0,0,0,0,0,Larger than 6
98,Nintedanib,539.6,102.0,892.0,4.3,40,2,7,8,539.253,539.253,0,1,0,0,0,0,0,0,0,Between -11 and 5
99,Melatonin,232.28,54.1,270.0,0.8,17,2,2,4,232.121,232.121,0,1,0,0,0,0,0,0,0,Between -11 and 5
100,Carbamazepine,236.27,46.3,326.0,2.5,18,1,1,0,236.095,236.095,0,1,0,0,0,0,0,0,0,Between -11 and 5
101,Clofazimine,473.4,40.0,829.0,7.1,33,1,4,4,472.122,472.122,0,1,0,0,0,0,0,0,0,Larger than 6
102,Diphenhydramine,255.35,12.5,211.0,3.3,19,0,2,6,255.162,255.162,0,1,0,0,0,0,0,0,0,Between -11 and 5
103,Thalidomide,258.23,83.6,449.0,0.3,19,1,4,1,258.064,258.064,0,1,0,1,0,1,0,0,0,Between -11 and 5
104,Hydrocortisone,362.5,94.8,684.0,1.6,26,3,5,2,362.209,362.209,0,1,0,7,7,0,0,0,0,Between -11 and 5
105,Progesterone,314.5,34.1,589.0,3.9,23,0,2,1,314.225,314.225,0,1,0,6,6,0,0,0,0,Between -11 and 5
106,o-Aminoazotoluene,225.29,50.7,264.0,3.7,17,1,3,2,225.127,225.127,0,1,0,0,0,0,0,0,0,Between -11 and 5
107,Clonitralid,388.2,141.0,414.0,,25,4,6,3,387.039,387.039,0,2,0,0,0,0,0,0,0,Larger than 6
108,Pimozide,461.5,35.6,632.0,6.3,34,1,4,7,461.228,461.228,0,1,0,0,0,0,0,0,0,Larger than 6
109,Nitazoxanide,307.28,142.0,428.0,2.0,21,1,7,4,307.026,307.026,0,1,0,0,0,0,0,0,0,Between -11 and 5
110,Deferoxamine hydrochloride,597.1,206.0,739.0,,40,7,9,23,596.33,596.33,0,2,0,0,0,0,0,0,0,Larger than 6
111,Chloroquine monophosphate,417.9,106.0,359.0,,27,4,7,8,417.158,417.158,0,2,0,1,0,1,0,0,0,Larger than 6
112,Retinol,286.5,20.2,496.0,5.7,21,1,1,5,286.23,286.23,0,1,0,0,0,0,4,4,0,Larger than 6
113,Melphalan,305.2,66.6,265.0,-0.5,19,2,4,8,304.075,304.075,0,1,0,1,1,0,0,0,0,Between -11 and 5
114,Dasatinib,488.0,135.0,642.0,3.6,33,3,9,7,487.156,487.156,0,1,0,0,0,0,0,0,0,Between -11 and 5
115,Masitinib,498.6,102.0,696.0,4.3,36,2,7,7,498.22,498.22,0,1,0,0,0,0,0,0,0,Between -11 and 5
116,Acrivastine and pseudoephedrine hydrochloride,550.1,85.7,635.0,,39,4,6,9,549.276,549.276,0,3,0,2,2,0,2,2,0,Larger than 6
117,"4-(carboxymethyl)-2-((R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid",517.1,168.0,815.0,,34,4,9,10,516.087,516.087,0,1,0,2,1,1,0,0,0,Larger than 6
118,Remdesivir,602.6,204.0,1010.0,1.9,42,4,13,14,602.225,602.225,0,1,0,6,6,0,0,0,0,Between -11 and 5
119,"Ivermectin B1a, epi-",875.1,170.0,1680.0,4.1,62,3,14,8,874.508,874.508,0,1,0,20,20,0,3,3,0,Between -11 and 5
120,Hydroxocobalamin,1270.4,452.0,3140.0,-3.4,90,9,19,26,1269.63,1269.63,-2,1,0,14,0,14,3,3,0,Between -11 and 5
121,Zanubrutinib,471.5,103.0,756.0,3.5,35,2,5,6,471.227,471.227,0,1,0,1,1,0,0,0,0,Between -11 and 5
122,Gamma-Aminobutyric Acid,103.12,63.3,62.7,-3.2,7,2,3,3,103.063,103.063,0,1,0,0,0,0,0,0,0,Between -11 and 5
123,Caffeine,194.19,58.4,293.0,-0.1,14,0,3,0,194.08,194.08,0,1,0,0,0,0,0,0,0,Between -11 and 5
124,Dapsone,248.3,94.6,306.0,1.0,17,2,4,2,248.062,248.062,0,1,0,0,0,0,0,0,0,Between -11 and 5
125,Leflunomide,270.21,55.1,327.0,2.5,19,1,6,2,270.062,270.062,0,1,0,0,0,0,0,0,0,Between -11 and 5
126,Raloxifene,473.6,98.2,655.0,6.1,34,2,6,7,473.166,473.166,0,1,0,0,0,0,0,0,0,Larger than 6
127,Imatinib,493.6,86.3,706.0,3.5,37,2,7,7,493.259,493.259,0,1,0,0,0,0,0,0,0,Between -11 and 5
128,Dexamethasone,392.5,94.8,805.0,1.9,28,3,6,2,392.2,392.2,0,1,0,8,8,0,0,0,0,Between -11 and 5
129,Colchicine,399.4,83.1,740.0,1.0,29,1,6,5,399.168,399.168,0,1,0,1,1,0,0,0,0,Between -11 and 5
130,Estradiol cypionate,396.6,46.5,597.0,7.1,29,1,3,5,396.266,396.266,0,1,0,5,5,0,0,0,0,Larger than 6
131,Cetylpyridinium Chloride,340.0,3.9,208.0,,23,0,1,15,339.269,339.269,0,2,0,0,0,0,0,0,0,Larger than 6
132,Plerixafor,502.8,78.7,456.0,0.0,36,6,8,4,502.447,502.447,0,1,0,0,0,0,0,0,0,Between -11 and 5
133,Telmisartan,514.6,72.9,831.0,6.9,39,1,4,7,514.237,514.237,0,1,0,0,0,0,0,0,0,Larger than 6
134,Sorafenib,464.8,92.4,646.0,4.1,32,3,7,5,464.086,464.086,0,1,0,0,0,0,0,0,0,Between -11 and 5
135,Bacitracin zinc,1488.1,552.0,2950.0,,101,16,21,31,1485.68,1485.68,0,2,0,16,0,16,0,0,0,Larger than 6
136,Hymecromone,176.17,46.5,257.0,1.9,13,1,3,0,176.047,176.047,0,1,0,0,0,0,0,0,0,Between -11 and 5
137,Cob(II)alamin,1329.3,452.0,3150.0,,91,9,19,16,1328.56,1328.56,-2,2,0,14,14,0,3,3,0,Larger than 6
138,Tofacitinib,312.37,88.9,488.0,1.5,23,1,5,3,312.17,312.17,0,1,0,2,2,0,0,0,0,Between -11 and 5
139,Elsulfavirine,629.3,134.0,977.0,5.2,37,2,7,8,626.943,626.943,0,1,0,0,0,0,0,0,0,Larger than 6
140,Fostamatinib,580.5,187.0,904.0,1.6,40,4,15,10,580.148,580.148,0,1,0,0,0,0,0,0,0,Between -11 and 5
141,3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide,380.9,42.0,551.0,4.7,27,1,2,4,380.166,380.166,0,1,0,2,0,2,0,0,0,Between -11 and 5
142,Adenosylcobalamin,1579.6,571.0,3730.0,,109,12,27,17,1578.66,1578.66,-3,3,0,18,18,0,3,3,0,Larger than 6
143,Solnatide,1923.1,861.0,4170.0,-10.7,134,27,32,27,1921.81,1921.81,0,1,0,16,16,0,0,0,0,Smaller than -10
144,Subasumstat,578.1,193.0,942.0,3.5,38,4,11,8,577.122,577.122,0,1,0,4,4,0,0,0,0,Between -11 and 5
145,Lactoferrin,3125.8,1360.0,7330.0,6.8,219,51,65,108,3124.68,3123.68,0,1,0,26,26,0,0,0,0,Larger than 6
146,Compstatin 40,1789.1,692.0,3770.0,-2.1,126,21,23,30,1787.84,1787.84,0,1,0,15,15,0,0,0,0,Between -11 and 5
147,Celecoxib,381.4,86.4,577.0,3.4,26,1,7,3,381.076,381.076,0,1,0,0,0,0,0,0,0,Between -11 and 5
148,Eucalyptol,154.25,9.2,164.0,2.5,11,0,1,0,154.136,154.136,0,1,0,0,0,0,0,0,0,Between -11 and 5
149,Disulfiram,296.5,121.0,201.0,3.9,16,0,4,7,296.051,296.051,0,1,0,0,0,0,0,0,0,Between -11 and 5
150,Ibuprofen,206.28,37.3,203.0,3.5,15,1,2,4,206.131,206.131,0,1,0,1,0,1,0,0,0,Between -11 and 5
151,Niclosamide,327.12,95.2,404.0,4.0,21,2,4,2,325.986,325.986,0,1,0,0,0,0,0,0,0,Between -11 and 5
152,Simvastatin,418.6,72.8,706.0,4.7,30,1,5,7,418.272,418.272,0,1,0,7,7,0,0,0,0,Between -11 and 5
153,Methotrexate,454.4,211.0,704.0,-1.8,33,5,12,9,454.171,454.171,0,1,0,1,1,0,0,0,0,Between -11 and 5
154,Angiotensin II,1046.2,409.0,1980.0,-1.7,75,13,15,29,1045.53,1045.53,0,1,0,9,9,0,0,0,0,Between -11 and 5
155,Lenalidomide,259.26,92.5,437.0,-0.5,19,2,4,1,259.096,259.096,0,1,0,1,0,1,0,0,0,Between -11 and 5
156,Aspartyl-alanyl-diketopiperazine,186.17,95.5,263.0,-1.4,13,3,4,2,186.064,186.064,0,1,0,2,2,0,0,0,0,Between -11 and 5
157,Silmitasertib,349.8,75.1,491.0,4.4,25,2,5,3,349.062,349.062,0,1,0,0,0,0,0,0,0,Between -11 and 5
158,Ibrutinib,440.5,99.2,678.0,3.6,33,1,6,5,440.196,440.196,0,1,0,1,1,0,0,0,0,Between -11 and 5
159,Bemcentinib,506.6,97.8,775.0,5.5,38,2,7,4,506.291,506.291,0,1,0,1,1,0,0,0,0,Larger than 6
160,Teriflunomide,270.21,73.1,426.0,3.3,19,2,6,2,270.062,270.062,0,1,0,0,0,0,1,1,0,Between -11 and 5
161,Tazemetostat,572.7,83.1,992.0,4.2,42,2,6,9,572.336,572.336,0,1,0,0,0,0,0,0,0,Between -11 and 5
162,Acalabrutinib,465.5,119.0,845.0,3.0,35,2,6,4,465.191,465.191,0,1,0,1,1,0,0,0,0,Between -11 and 5
163,Ifenprodil,325.4,43.7,353.0,3.9,24,2,3,5,325.204,325.204,0,1,0,2,0,2,0,0,0,Between -11 and 5
164,Ursodeoxycholic acid,392.6,77.8,605.0,4.9,28,3,4,4,392.293,392.293,0,1,0,10,10,0,0,0,0,Between -11 and 5
165,Metoprolol succinate,652.8,176.0,308.0,,46,6,12,21,652.393,652.393,0,3,0,2,0,2,0,0,0,Larger than 6
166,Merimepodib,452.5,124.0,652.0,2.1,33,3,7,8,452.17,452.17,0,1,0,1,1,0,0,0,0,Between -11 and 5
167,Fludrocortisone acetate,422.5,101.0,838.0,1.7,30,2,7,4,422.21,422.21,0,1,0,7,7,0,0,0,0,Between -11 and 5
168,Triazavirin,228.19,141.0,435.0,0.4,15,1,6,1,228.007,228.007,0,1,0,0,0,0,0,0,0,Between -11 and 5
169,Ceftriaxone sodium,598.6,297.0,1120.0,,38,2,14,7,598.01,598.01,0,3,0,2,2,0,1,1,0,Larger than 6
170,Rivaroxaban,435.9,116.0,645.0,2.5,29,1,6,5,435.066,435.066,0,1,0,1,1,0,0,0,0,Between -11 and 5
171,Ventolin,337.39,156.0,309.0,,22,6,8,5,337.12,337.12,0,2,0,1,0,1,0,0,0,Larger than 6
172,Apixaban,459.5,111.0,777.0,2.2,34,1,5,5,459.191,459.191,0,1,0,0,0,0,0,0,0,Between -11 and 5
173,Ceftriaxone disodium salt hemiheptahydrate,1323.2,601.0,1120.0,,83,11,35,14,1322.09,1322.09,0,13,0,4,4,0,2,2,0,Larger than 6
174,Vadadustat,306.7,99.5,393.0,2.5,21,3,5,4,306.041,306.041,0,1,0,0,0,0,0,0,0,Between -11 and 5
175,Carbohydrate moiety of bromelain,1026.9,483.0,1680.0,-11.6,70,18,29,16,1026.38,1026.38,0,1,0,29,28,1,0,0,0,Smaller than -10
176,Siponimod fumarate,1149.3,199.0,896.0,,82,4,20,20,1148.53,1148.53,0,3,0,0,0,0,3,3,0,Larger than 6
177,(s)-1-(3-Chloro-4-fluorophenyl)ethanamine hydrochloride,210.07,26.0,131.0,,12,2,2,1,209.017,209.017,0,2,0,1,1,0,0,0,0,Larger than 6
178,Prezcobix,1323.7,343.0,1980.0,,92,6,19,32,1322.59,1322.59,0,2,0,8,8,0,0,0,0,Larger than 6
179,"[(2R,3R,4R,5R)-5-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;hydrobromide",583.4,168.0,887.0,,37,2,11,11,582.155,582.155,0,2,1,4,4,0,0,0,0,Larger than 6
180,Berberine,336.4,40.8,488.0,3.6,25,0,4,2,336.124,336.124,1,1,0,0,0,0,0,0,0,Between -11 and 5
181,Cyproheptadine,287.4,3.2,423.0,4.7,22,0,1,0,287.167,287.167,0,1,0,0,0,0,0,0,0,Between -11 and 5
182,Doxazosin,451.5,112.0,678.0,2.5,33,1,9,4,451.186,451.186,0,1,0,1,0,1,0,0,0,Between -11 and 5
183,Fluconazole,306.27,81.6,358.0,0.4,22,1,7,5,306.104,306.104,0,1,0,0,0,0,0,0,0,Between -11 and 5
184,Irbesartan,428.5,87.1,682.0,4.1,32,1,5,7,428.232,428.232,0,1,0,0,0,0,0,0,0,Between -11 and 5
185,Sulfamethoxazole,253.28,107.0,346.0,0.9,17,2,6,3,253.052,253.052,0,1,0,0,0,0,0,0,0,Between -11 and 5
186,D-Glucose,180.16,110.0,151.0,-2.6,12,5,6,1,180.063,180.063,0,1,0,5,4,1,0,0,0,Between -11 and 5
187,N-Vinyl-2-pyrrolidone,111.14,20.3,120.0,0.4,8,0,1,1,111.068,111.068,0,1,0,0,0,0,0,0,0,Between -11 and 5
188,Trimetazidine,266.34,43.0,259.0,1.0,19,1,5,5,266.163,266.163,0,1,0,0,0,0,0,0,0,Between -11 and 5
189,Estetrol,304.4,80.9,441.0,1.5,22,4,4,0,304.167,304.167,0,1,0,7,7,0,0,0,0,Between -11 and 5
190,Deferoxamine mesylate,656.8,269.0,832.0,,44,7,12,23,656.341,656.341,0,2,0,0,0,0,0,0,0,Larger than 6
191,Tramadol Hydrochloride,299.83,32.7,282.0,,20,2,3,4,299.165,299.165,0,2,0,2,2,0,0,0,0,Larger than 6
192,Nebivolol,405.4,71.0,483.0,3.0,29,3,7,6,405.175,405.175,0,1,0,4,0,4,0,0,0,Between -11 and 5
193,Argatroban monohydrate,526.7,190.0,887.0,,36,6,9,9,526.257,526.257,0,2,0,4,3,1,0,0,0,Larger than 6
194,Sulfamethoxazole and trimethoprim,543.6,212.0,653.0,,38,4,13,8,543.19,543.19,0,2,0,0,0,0,0,0,0,Larger than 6
195,Zinc Gluconate,455.7,283.0,165.0,,27,10,14,8,454.03,454.03,0,3,0,8,8,0,0,0,0,Larger than 6
196,"Zinc;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate",455.7,283.0,385.0,,27,10,14,8,454.03,454.03,0,3,0,8,8,0,0,0,0,Larger than 6
197,(+)-Mefloquine,378.31,45.2,483.0,3.6,26,2,9,2,378.117,378.117,0,1,0,2,2,0,0,0,0,Between -11 and 5
198,"(2S,5R,6R)-6-[[(2S)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",831.9,313.0,1600.0,,57,4,15,9,831.232,831.232,0,2,0,7,7,0,0,0,0,Larger than 6
199,Favipiravir,157.1,84.6,282.0,-0.6,11,2,4,1,157.029,157.029,0,1,0,0,0,0,0,0,0,Between -11 and 5
200,Maraviroc,513.7,63.0,751.0,5.1,37,1,6,8,513.328,513.328,0,1,0,3,3,0,0,0,0,Larger than 6
201,Toremifene,406.0,12.5,483.0,7.2,29,0,2,9,405.186,405.186,0,1,0,0,0,0,1,1,0,Larger than 6
202,"(3-methyl-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)acetic acid",234.21,77.9,369.0,0.4,17,1,4,2,234.064,234.064,0,1,0,0,0,0,0,0,0,Between -11 and 5
203,Enalapril maleate,492.5,171.0,638.0,,35,4,10,12,492.211,492.211,0,2,0,3,3,0,1,1,0,Larger than 6
204,Naltrexone hydrochloride,377.9,70.0,621.0,,26,3,5,2,377.139,377.139,0,2,0,4,4,0,0,0,0,Larger than 6
205,Chlorhexidine Gluconate,897.8,455.0,819.0,,60,18,16,23,896.32,896.32,0,3,0,8,8,0,2,2,0,Larger than 6
206,Piperacillin/tazobactam,817.9,313.0,1550.0,,56,4,15,9,817.216,817.216,0,2,0,7,7,0,0,0,0,Larger than 6
207,3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide,478.5,129.0,710.0,1.3,35,1,9,9,478.196,478.196,0,1,0,1,1,0,0,0,0,Between -11 and 5
208,Degarelix,1632.3,513.0,3390.0,3.5,117,17,18,41,1630.75,1630.75,0,1,0,11,11,0,0,0,0,Between -11 and 5
209,(3S)-3-amino-6-(diaminomethylideneazaniumyl)hex-1-en-2-olate,172.23,115.0,174.0,-0.8,12,4,2,5,172.132,172.132,0,1,0,1,1,0,0,0,0,Between -11 and 5
210,Sivelestat sodium,528.5,154.0,738.0,,35,6,12,9,528.139,528.139,0,6,0,0,0,0,0,0,0,Larger than 6
211,CID 23679441,576.6,291.0,1120.0,,37,3,13,8,576.028,576.028,0,2,0,2,2,0,1,1,0,Larger than 6
212,Masitinib mesylate,594.8,164.0,788.0,,41,3,10,7,594.208,594.208,0,2,0,0,0,0,0,0,0,Larger than 6
213,"[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate",731.8,189.0,1530.0,3.3,51,3,10,8,731.3,731.3,0,1,0,5,4,1,1,1,0,Between -11 and 5
214,Natrii chloridi solutio composita,309.11,63.4,24.8,,13,4,8,0,307.852,307.852,0,10,0,0,0,0,0,0,0,Larger than 6
215,CID 87060529,577.6,288.0,1110.0,,37,4,13,8,577.036,577.036,0,2,0,2,2,0,1,1,0,Larger than 6
216,"(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid",402.5,126.0,606.0,3.7,29,3,6,5,402.227,402.227,0,1,0,3,3,0,0,0,0,Between -11 and 5
217,Sinapultide acetate,2529.5,813.0,4910.0,,178,28,30,93,2528.85,2527.85,0,2,0,21,21,0,0,0,0,Larger than 6
218,Bemnifosbuvir hemisulfate,1261.1,453.0,1000.0,,85,10,32,24,1260.4,1260.4,0,3,0,12,12,0,0,0,0,Larger than 6
219,Reamberin,357.27,193.0,216.0,,23,6,10,7,357.101,357.101,0,4,0,4,4,0,0,0,0,Larger than 6
220,Pomotrelvir,455.9,127.0,779.0,3.1,32,4,4,8,455.172,455.172,0,1,0,3,3,0,0,0,0,Between -11 and 5
221,Selenious acid,128.99,57.5,26.3,,4,2,3,0,129.917,129.917,0,1,0,0,0,0,0,0,0,Larger than 6
222,Spermidine,145.25,64.099,56.8,-1.0,10,3,3,7,145.158,145.158,0,1,0,0,0,0,0,0,0,Between -11 and 5
223,Salbutamol,239.31,72.7,227.0,0.3,17,4,4,5,239.152,239.152,0,1,0,1,0,1,0,0,0,Between -11 and 5
224,Bromhexine,376.13,29.3,256.0,4.3,18,1,2,3,375.997,373.999,0,1,0,0,0,0,0,0,0,Between -11 and 5
225,Ebselen,274.19,20.3,275.0,,16,0,1,1,274.985,274.985,0,1,0,0,0,0,0,0,0,Larger than 6
226,Fluoxetine,309.33,21.3,308.0,4.0,22,1,5,6,309.134,309.134,0,1,0,1,0,1,0,0,0,Between -11 and 5
227,Ketotifen,309.4,48.6,476.0,3.2,22,0,3,0,309.119,309.119,0,1,0,0,0,0,0,0,0,Between -11 and 5
228,Mefloquine,378.31,45.2,483.0,3.6,26,2,9,2,378.117,378.117,0,1,0,2,0,2,0,0,0,Between -11 and 5
229,Midazolam,325.8,30.2,471.0,2.5,23,0,3,1,325.078,325.078,0,1,0,0,0,0,0,0,0,Between -11 and 5
230,Nitroglycerin,227.09,165.0,219.0,1.6,15,0,9,5,227.003,227.003,0,1,0,0,0,0,0,0,0,Between -11 and 5
231,Quetiapine,383.5,73.6,496.0,2.1,27,1,5,6,383.167,383.167,0,1,0,0,0,0,0,0,0,Between -11 and 5
232,Liothyronine,650.97,92.8,402.0,1.7,23,3,5,5,650.79,650.79,0,1,0,1,1,0,0,0,0,Between -11 and 5
233,Pyridostigmine bromide,261.12,33.4,183.0,,14,0,3,2,260.016,260.016,0,2,0,0,0,0,0,0,0,Larger than 6
234,Psilocybine,284.25,85.8,347.0,-1.6,19,3,5,5,284.093,284.093,0,1,0,0,0,0,0,0,0,Between -11 and 5
235,Luminol,177.16,84.2,254.0,0.3,13,3,3,0,177.054,177.054,0,1,0,0,0,0,0,0,0,Between -11 and 5
236,Acetylcysteine,163.2,67.4,148.0,0.4,10,3,4,3,163.03,163.03,0,1,0,1,1,0,0,0,0,Between -11 and 5
237,Cyproheptadine hydrochloride,323.9,3.2,423.0,,23,1,1,0,323.144,323.144,0,2,0,0,0,0,0,0,0,Larger than 6
238,Carmoisine,502.4,176.0,854.0,,33,1,9,2,501.988,501.988,0,3,0,0,0,0,0,0,0,Larger than 6
239,Etoposide,588.6,161.0,969.0,0.6,42,3,13,5,588.184,588.184,0,1,0,10,10,0,0,0,0,Between -11 and 5
240,Albuterol Sulfate,576.7,228.0,309.0,,39,10,12,10,576.272,576.272,0,3,0,2,0,2,0,0,0,Larger than 6
241,Dexbudesonide,430.5,93.1,862.0,2.5,31,2,6,4,430.236,430.236,0,1,0,9,9,0,0,0,0,Between -11 and 5
242,"2,2-Dimethyl-4-(chloromethyl)-1,3-dioxa-2-silacyclopentane",166.68,18.5,107.0,,9,0,2,1,166.022,166.022,0,1,0,1,0,1,0,0,0,Larger than 6
243,Clopidogrel,321.8,57.8,381.0,3.8,21,0,4,4,321.059,321.059,0,1,0,1,1,0,0,0,0,Between -11 and 5
244,Valsartan,435.5,112.0,608.0,4.4,32,2,6,10,435.227,435.227,0,1,0,1,1,0,0,0,0,Between -11 and 5
245,Tirofiban,440.6,113.0,579.0,1.4,30,3,7,14,440.234,440.234,0,1,0,1,1,0,0,0,0,Between -11 and 5
246,Voriconazole,349.31,76.7,448.0,1.5,25,1,8,5,349.115,349.115,0,1,0,2,2,0,0,0,0,Between -11 and 5
247,N-Phenylethylenediamine,136.19,38.0,77.3,0.6,10,2,2,3,136.1,136.1,0,1,0,0,0,0,0,0,0,Between -11 and 5
248,Oseltamivir phosphate,410.4,168.0,468.0,,27,5,9,8,410.182,410.182,0,2,0,3,3,0,0,0,0,Larger than 6
249,Nicotine,162.23,16.1,147.0,1.2,12,0,2,1,162.116,162.116,0,1,0,1,1,0,0,0,0,Between -11 and 5
250,Lactose monohydrate,360.31,191.0,382.0,,24,9,12,4,360.127,360.127,0,2,0,10,10,0,0,0,0,Larger than 6
251,"2,4-Dioxaspiro[5.5]undec-8-ene, 3-(2-furanyl)-",220.26,31.6,266.0,2.1,16,0,3,1,220.11,220.11,0,1,0,0,0,0,0,0,0,Between -11 and 5
252,Sivelestat,434.5,147.0,731.0,3.0,30,3,8,9,434.115,434.115,0,1,0,0,0,0,0,0,0,Between -11 and 5
253,Tafenoquine,463.5,78.6,597.0,5.4,33,2,9,9,463.208,463.208,0,1,0,1,0,1,0,0,0,Larger than 6
254,IB-Meca,510.3,134.0,589.0,0.9,29,4,8,5,510.051,510.051,0,1,0,4,4,0,0,0,0,Between -11 and 5
255,"(S)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione",154.17,49.4,215.0,-0.6,11,1,2,0,154.074,154.074,0,1,0,1,1,0,0,0,0,Between -11 and 5
256,Arbidol,477.4,80.0,546.0,4.4,29,1,5,8,476.077,476.077,0,1,0,0,0,0,0,0,0,Between -11 and 5
257,Tempol,172.24,24.5,159.0,0.9,12,1,2,0,172.134,172.134,0,1,0,0,0,0,0,0,0,Between -11 and 5
258,Atazanavir,704.9,171.0,1110.0,5.6,51,5,9,18,704.39,704.39,0,1,0,4,4,0,0,0,0,Larger than 6
259,Centhaquine,331.5,19.4,404.0,4.5,25,0,3,4,331.205,331.205,0,1,0,0,0,0,0,0,0,Between -11 and 5
260,Regadenoson,390.35,187.0,587.0,-1.5,28,5,10,4,390.14,390.14,0,1,0,4,4,0,0,0,0,Between -11 and 5
261,Teprotide,1101.3,387.0,2330.0,-0.9,79,10,13,24,1100.58,1100.58,0,1,0,10,10,0,0,0,0,Between -11 and 5
262,Azithromycin,749.0,180.0,1150.0,4.0,52,5,14,7,748.509,748.509,0,1,0,18,18,0,0,0,0,Between -11 and 5
263,Posaconazole,700.8,112.0,1170.0,4.6,51,1,11,12,700.33,700.33,0,1,0,4,4,0,0,0,0,Between -11 and 5
264,Cannabidiol,314.5,40.5,414.0,6.5,23,2,2,6,314.225,314.225,0,1,0,2,2,0,0,0,0,Larger than 6
265,"(R)-[2,8-bis(trifluoromethyl)-4-quinolyl]-[(2R)-2-piperidyl]methanol",378.31,45.2,483.0,3.6,26,2,9,2,378.117,378.117,0,1,0,2,2,0,0,0,0,Between -11 and 5
266,Tetramethylol-melamin-dioxy-propylen [German],358.35,170.0,377.0,-0.8,25,6,12,11,358.16,358.16,0,1,0,2,0,2,0,0,0,Between -11 and 5
267,Heme arginate,792.7,260.0,1180.0,,55,8,10,13,792.305,792.305,2,3,0,1,1,0,0,0,0,Larger than 6
268,Zincacetate,185.5,74.6,78.6,,9,2,4,0,183.971,183.971,0,3,0,0,0,0,0,0,0,Larger than 6
269,Montelukast,586.2,95.7,891.0,7.7,41,2,5,12,585.21,585.21,0,1,0,1,1,0,1,1,0,Larger than 6
270,Crocetin,328.4,74.6,608.0,5.4,24,2,4,8,328.167,328.167,0,1,0,0,0,0,7,7,0,Larger than 6
271,Fondaparinux,1508.3,873.0,3450.0,-14.7,91,19,52,30,1506.95,1506.95,0,1,0,25,25,0,0,0,0,Smaller than -10
272,Fluvoxamine,318.33,56.8,327.0,2.6,22,1,7,9,318.156,318.156,0,1,0,0,0,0,1,1,0,Between -11 and 5
273,Naltrexone,341.4,70.0,621.0,1.9,25,2,5,2,341.163,341.163,0,1,0,4,4,0,0,0,0,Between -11 and 5
274,20-Hydroxyecdysone,480.6,138.0,869.0,0.5,34,6,7,5,480.309,480.309,0,1,0,10,10,0,0,0,0,Between -11 and 5
275,Ceftriaxone,554.6,288.0,1110.0,-1.3,36,4,13,8,554.046,554.046,0,1,0,2,2,0,1,1,0,Between -11 and 5
276,"(3E,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one",350.4,87.0,597.0,2.2,25,3,5,3,350.209,350.209,0,1,0,6,2,4,1,1,0,Between -11 and 5
277,Artemether and lumefantrine,827.3,69.6,1100.0,,56,1,7,11,825.333,825.333,0,2,0,9,7,2,1,1,0,Larger than 6
278,Isavuconazonium,717.8,188.0,1210.0,4.1,51,2,13,15,717.242,717.242,1,1,0,3,2,1,0,0,0,Between -11 and 5
279,Luminol sodium salt,200.15,84.2,254.0,,14,3,3,0,200.044,200.044,0,2,0,0,0,0,0,0,0,Larger than 6
280,Dapagliflozin,408.9,99.4,472.0,2.3,28,4,6,6,408.134,408.134,0,1,0,5,5,0,0,0,0,Between -11 and 5
281,Zinc Picolinate,309.6,106.0,108.0,,19,0,6,0,307.978,307.978,0,3,0,0,0,0,0,0,0,Larger than 6
282,"Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, monosodiumsalt, (6a,11b)-",497.5,138.0,981.0,,35,3,8,7,497.215,497.215,0,2,0,8,8,0,0,0,0,Larger than 6
283,Vortioxetine,298.4,40.6,316.0,4.2,21,1,3,3,298.15,298.15,0,1,0,0,0,0,0,0,0,Between -11 and 5
284,Enisamium iodide,354.19,33.0,241.0,,18,1,2,3,354.023,354.023,0,2,0,0,0,0,0,0,0,Larger than 6
285,Cenicriviroc,696.9,105.0,1060.0,7.5,50,1,7,17,696.371,696.371,0,1,0,1,1,0,1,1,0,Larger than 6
286,Apremilast,460.5,128.0,825.0,1.8,32,1,7,8,460.13,460.13,0,1,0,1,1,0,0,0,0,Between -11 and 5
287,Empagliflozin,450.9,109.0,558.0,2.0,31,4,7,6,450.145,450.145,0,1,0,6,6,0,0,0,0,Between -11 and 5
288,N6-ethanimidoyl-D-lysine,187.24,102.0,192.0,-3.1,13,3,4,6,187.132,187.132,0,1,0,1,1,0,0,0,0,Between -11 and 5
289,Emricasan,569.5,151.0,934.0,3.6,40,4,11,11,569.179,569.179,0,1,0,2,2,0,0,0,0,Between -11 and 5
290,Aviptadil Acetate,3344.9,1480.0,7510.0,-13.7,234,51,51,116,3343.74,3342.73,0,1,0,31,0,31,0,0,0,Smaller than -10
291,Quinine sulfate dihydrate,782.9,176.0,538.0,,55,6,14,8,782.356,782.356,0,5,0,8,8,0,0,0,0,Larger than 6
292,Hydrocortisone 21-hemisuccinate sodium salt,485.5,138.0,908.0,,34,3,8,7,485.215,485.215,0,2,0,7,7,0,0,0,0,Larger than 6
293,Liothyronine sodium,672.95,95.6,408.0,,24,2,5,5,672.772,672.772,0,2,0,1,1,0,0,0,0,Larger than 6
294,sodium;8-amino-4-oxo-3H-phthalazin-1-olate,199.14,90.5,269.0,,14,2,4,0,199.036,199.036,0,2,0,0,0,0,0,0,0,Larger than 6
295,Edoxaban tosylate monohydrate,738.3,229.0,1090.0,,49,5,12,6,737.207,737.207,0,3,0,3,3,0,0,0,0,Larger than 6
296,Daclatasvir,738.9,175.0,1190.0,5.1,54,4,8,13,738.385,738.385,0,1,0,4,4,0,0,0,0,Larger than 6
297,"2-[(4S)-4-amino-5,5-dihydroxyhexyl]guanidine",190.24,131.0,177.0,-2.5,13,5,4,5,190.143,190.143,0,1,0,1,1,0,0,0,0,Between -11 and 5
298,Fosmanogepix,468.4,148.0,644.0,1.6,33,2,9,9,468.12,468.12,0,1,0,0,0,0,0,0,0,Between -11 and 5
299,Larazotide acetate,785.9,339.0,1320.0,,55,10,13,21,785.428,785.428,0,2,0,5,5,0,0,0,0,Larger than 6
300,Thymosin,3051.3,1370.0,6930.0,-22.0,212,47,57,109,3050.5,3049.5,0,1,0,30,30,0,0,0,0,Smaller than -10
301,Sofosbuvir,529.5,153.0,913.0,1.0,36,3,11,11,529.163,529.163,0,1,0,6,6,0,0,0,0,Between -11 and 5
302,Razuprotafib,586.7,212.0,906.0,3.7,39,4,10,12,586.101,586.101,0,1,0,2,2,0,0,0,0,Between -11 and 5
303,Nalpha-[(4-Methylpiperazin-1-Yl)carbonyl]-N-[(3s)-1-Phenyl-5-(Phenylsulfonyl)pentan-3-Yl]-L-Phenylalaninamide,576.8,107.0,897.0,4.4,41,2,5,12,576.277,576.277,0,1,0,2,2,0,0,0,0,Between -11 and 5
304,Ascorbic Acid,176.12,107.0,232.0,-1.6,12,4,6,2,176.032,176.032,0,1,0,2,2,0,0,0,0,Between -11 and 5
305,Doxycycline,444.4,182.0,956.0,-0.7,32,6,9,2,444.153,444.153,0,1,0,6,6,0,0,0,0,Between -11 and 5
306,Rabeximod,409.9,63.0,590.0,3.9,29,1,4,5,409.167,409.167,0,1,0,0,0,0,0,0,0,Between -11 and 5
307,Kaolin,258.16,98.0,167.0,,13,2,9,4,257.902,257.902,0,3,0,0,0,0,0,0,0,Larger than 6
308,H-Ile-OH.H-Thr-OH.H-Leu-OH.H-Val-OH.H-Met-OH.H-Phe-OH.H-Trp-OH.H-Lys-OH,1163.4,594.0,988.0,,80,19,27,25,1162.65,1162.65,0,8,0,10,10,0,0,0,0,Larger than 6
309,Semaglutide,4114.0,1650.0,9590.0,-5.8,291,57,63,151,4112.12,4111.12,0,1,0,30,30,0,0,0,0,Between -11 and 5
310,Isuzinaxib hydrochloride,315.8,45.2,412.0,,22,2,3,4,315.114,315.114,0,2,0,0,0,0,0,0,0,Larger than 6
311,CID 66726979,457.5,147.0,731.0,,31,3,8,9,457.105,457.105,0,2,0,0,0,0,0,0,0,Larger than 6
312,Desidustat,332.31,116.0,583.0,1.9,24,3,6,6,332.101,332.101,0,1,0,0,0,0,0,0,0,Between -11 and 5
313,"7-[[2-Ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;acetate",744.7,368.0,1240.0,,47,5,19,11,744.031,744.031,0,2,0,2,0,2,1,0,1,Larger than 6
314,1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-4-fluoropiperidin-1-yl)prop-2-en-1-one,447.5,93.4,643.0,4.1,33,2,7,7,447.207,447.207,0,1,0,0,0,0,0,0,0,Between -11 and 5
315,Ceftriaxone disodium hemiheptahydrate,600.6,288.0,1110.0,,38,4,13,8,600.026,600.026,0,3,0,2,2,0,1,1,0,Larger than 6
316,Descovy,723.7,257.0,1050.0,,49,4,15,14,723.236,723.236,0,2,0,5,5,0,0,0,0,Larger than 6
317,Zimlovisertib,361.4,104.0,535.0,2.0,26,2,6,6,361.144,361.144,0,1,0,3,3,0,0,0,0,Between -11 and 5
318,CID 131673872,202.17,84.2,254.0,,14,3,3,0,202.059,202.059,0,3,0,0,0,0,0,0,0,Larger than 6
319,"Sodium;5-amino-2,3-dihydrophthalazine-1,4-dione;hydride",201.16,84.2,254.0,,14,3,4,0,201.051,201.051,0,3,0,0,0,0,0,0,0,Larger than 6
320,Zilucoplan,3562.0,1070.0,6980.0,4.8,251,28,57,142,3560.97,3559.97,0,1,0,16,16,0,0,0,0,Between -11 and 5
321,Defibrotide,444.4,137.0,773.0,1.8,31,4,7,5,444.12,444.12,0,1,0,0,0,0,0,0,0,Between -11 and 5
322,"7-[(3s,4r)-4-(3-Chlorophenyl)carbonylpyrrolidin-3-Yl]-3h-Quinazolin-4-One",353.8,70.6,567.0,2.1,25,2,4,3,353.093,353.093,0,1,0,2,2,0,0,0,0,Between -11 and 5
323,Unii-7kyp9tkt70,879.6,484.0,1210.0,,58,15,24,13,879.205,879.205,0,4,0,8,0,8,0,0,0,Larger than 6
324,"4-acetamidobenzoic acid;9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;1-(dimethylamino)propan-2-ol",1115.2,399.0,658.0,,79,13,22,14,1114.55,1114.55,0,7,0,7,4,3,0,0,0,Larger than 6
325,"[(1S,4R,6S)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate",731.8,189.0,1530.0,3.3,51,3,10,8,731.3,731.3,0,1,0,5,3,2,1,0,1,Between -11 and 5
326,example 13 [US20210284598A1],257.279,40.5,287.0,2.7,18,1,4,4,257.123,257.123,0,1,0,0,0,0,0,0,0,Between -11 and 5
327,Stannous protoporphyrin,679.4,102.0,1010.0,,43,2,8,8,680.145,680.145,0,2,0,0,0,0,0,0,0,Larger than 6
328,"3,6-Di-O-acetyl-2-deoxy-d-glucopyranose",248.23,110.0,276.0,-1.7,17,2,7,9,248.09,248.09,0,1,0,3,3,0,0,0,0,Between -11 and 5
329,X6 hydrobromide [PMID: 34584244],502.5,168.0,887.0,2.3,36,1,11,11,502.229,502.229,0,1,1,4,4,0,0,0,0,Between -11 and 5
330,Enoxaparin,1134.9,652.0,2410.0,-10.8,70,15,38,21,1134.01,1134.01,0,1,0,20,0,20,0,0,0,Smaller than -10
331,Amantadine,151.25,26.0,144.0,2.4,11,1,1,0,151.136,151.136,0,1,0,0,0,0,0,0,0,Between -11 and 5
332,Amlodipine,408.9,99.9,647.0,3.0,28,2,7,10,408.145,408.145,0,1,0,1,0,1,0,0,0,Between -11 and 5
333,Bicalutamide,430.4,116.0,750.0,2.3,29,2,9,5,430.061,430.061,0,1,0,1,0,1,0,0,0,Between -11 and 5
334,Candesartan cilexetil,610.7,143.0,962.0,7.0,45,1,10,13,610.254,610.254,0,1,0,1,0,1,0,0,0,Larger than 6
335,Formoterol,344.4,90.8,388.0,1.8,25,4,5,8,344.174,344.174,0,1,0,2,0,2,0,0,0,Between -11 and 5
336,Hydroxychloroquine,335.9,48.4,331.0,3.6,23,2,4,9,335.176,335.176,0,1,0,1,0,1,0,0,0,Between -11 and 5
337,Ibudilast,230.31,34.4,288.0,3.0,17,0,2,3,230.142,230.142,0,1,0,0,0,0,0,0,0,Between -11 and 5
338,Lidocaine,234.34,32.299,228.0,2.3,17,1,2,5,234.173,234.173,0,1,0,0,0,0,0,0,0,Between -11 and 5
339,Modafinil,273.4,79.4,302.0,1.7,19,1,3,5,273.082,273.082,0,1,0,1,0,1,0,0,0,Between -11 and 5
340,Omeprazole,345.4,96.3,453.0,2.2,24,1,6,5,345.115,345.115,0,1,0,1,0,1,0,0,0,Between -11 and 5
341,Pentoxifylline,278.31,75.5,426.0,0.3,20,0,4,5,278.138,278.138,0,1,0,0,0,0,0,0,0,Between -11 and 5
342,Arginine,174.2,128.0,176.0,-4.2,12,4,4,5,174.112,174.112,0,1,0,1,1,0,0,0,0,Between -11 and 5
343,"4,4'-Diphenylmethane diisocyanate",250.25,58.9,332.0,5.4,19,0,4,4,250.074,250.074,0,1,0,0,0,0,0,0,0,Larger than 6
344,Carvacrol,150.22,20.2,120.0,3.1,11,1,1,1,150.104,150.104,0,1,0,0,0,0,0,0,0,Between -11 and 5
345,Silver,107.868,0.0,0.0,,1,0,0,0,106.905,106.905,0,1,0,0,0,0,0,0,0,Larger than 6
346,Phorbol 12-myristate 13-acetate,616.8,130.0,1150.0,6.5,44,3,8,17,616.398,616.398,0,1,0,8,8,0,0,0,0,Larger than 6
347,(-)-Mefloquine,378.31,45.2,483.0,3.6,26,2,9,2,378.117,378.117,0,1,0,2,2,0,0,0,0,Between -11 and 5
348,Atorvastatin,558.6,112.0,822.0,5.0,41,4,6,12,558.253,558.253,0,1,0,2,2,0,0,0,0,Between -11 and 5
349,Propranolol Hydrochloride,295.8,41.5,257.0,,20,3,3,6,295.134,295.134,0,2,0,1,0,1,0,0,0,Larger than 6
350,Oseltamivir,312.4,90.6,418.0,1.1,22,2,5,8,312.205,312.205,0,1,0,3,3,0,0,0,0,Between -11 and 5
351,"2,4,6-Trinitro-m-xylene",241.16,138.0,317.0,2.0,17,0,6,0,241.033,241.033,0,1,0,0,0,0,0,0,0,Between -11 and 5
352,Argatroban,508.6,189.0,887.0,1.3,35,5,8,9,508.247,508.247,0,1,0,4,3,1,0,0,0,Between -11 and 5
353,Lopinavir,628.8,120.0,940.0,5.9,46,4,5,15,628.362,628.362,0,1,0,4,4,0,0,0,0,Larger than 6
354,Allopregnanolone,318.5,37.3,500.0,4.9,23,1,2,1,318.256,318.256,0,1,0,8,8,0,0,0,0,Between -11 and 5
355,Fingolimod,307.5,66.5,258.0,4.2,22,3,3,12,307.251,307.251,0,1,0,0,0,0,0,0,0,Between -11 and 5
356,Imatinib Mesylate,589.7,149.0,799.0,,42,3,10,7,589.247,589.247,0,2,0,0,0,0,0,0,0,Larger than 6
357,Meldonium,146.19,52.2,112.0,-2.1,10,1,3,3,146.106,146.106,0,1,0,0,0,0,0,0,0,Between -11 and 5
358,Ramatroban,416.5,96.8,689.0,2.9,29,2,6,6,416.121,416.121,0,1,0,1,1,0,0,0,0,Between -11 and 5
359,Ivabradine,468.6,60.5,663.0,2.4,34,0,6,10,468.262,468.262,0,1,0,1,1,0,0,0,0,Between -11 and 5
360,Moxifloxacin,401.4,82.1,727.0,0.6,29,2,8,4,401.175,401.175,0,1,0,2,2,0,0,0,0,Between -11 and 5
361,Varespladib,380.4,112.0,589.0,2.8,28,2,5,8,380.137,380.137,0,1,0,0,0,0,0,0,0,Between -11 and 5
362,Naproxen,230.26,46.5,277.0,3.3,17,1,3,3,230.094,230.094,0,1,0,1,1,0,0,0,0,Between -11 and 5
363,Dabigatran,471.5,150.0,757.0,1.7,35,4,7,9,471.202,471.202,0,1,0,0,0,0,0,0,0,Between -11 and 5
364,Senicapoc,323.3,43.1,397.0,4.1,24,1,3,4,323.112,323.112,0,1,0,0,0,0,0,0,0,Between -11 and 5
365,Povidone iodine,364.95,20.3,120.0,,10,0,1,1,364.877,364.877,0,2,0,0,0,0,0,0,0,Larger than 6
366,beta-L-Arabinose,150.13,90.2,117.0,-2.5,10,4,5,0,150.053,150.053,0,1,0,4,4,0,0,0,0,Between -11 and 5
367,Quinidine,324.4,45.6,457.0,2.9,24,1,4,4,324.184,324.184,0,1,0,4,4,0,0,0,0,Between -11 and 5
368,Pectin,194.14,127.0,205.0,-2.3,13,5,7,1,194.043,194.043,0,1,0,5,5,0,0,0,0,Between -11 and 5
369,Fluticasone Propionate,500.6,106.0,984.0,4.0,34,1,9,6,500.184,500.184,0,1,0,9,9,0,0,0,0,Between -11 and 5
370,Decitabine,228.21,121.0,356.0,-1.2,16,3,4,2,228.086,228.086,0,1,0,3,3,0,0,0,0,Between -11 and 5
371,Bucillamine,223.3,68.4,218.0,0.4,13,4,5,4,223.034,223.034,0,1,0,1,1,0,0,0,0,Between -11 and 5
372,Canrenoic acid,358.5,74.6,707.0,1.9,26,2,4,3,358.214,358.214,0,1,0,6,6,0,0,0,0,Between -11 and 5
373,"(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol",378.31,45.2,483.0,3.6,26,2,9,2,378.117,378.117,0,1,0,2,2,0,0,0,0,Between -11 and 5
374,"(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, hemihydrate",740.7,148.0,634.0,,53,3,17,4,740.298,740.298,0,3,0,2,2,0,0,0,0,Larger than 6
375,"(S,S)-Formoterol",344.4,90.8,388.0,1.8,25,4,5,8,344.174,344.174,0,1,0,2,2,0,0,0,0,Between -11 and 5
376,Glatiramer acetate,623.7,374.0,519.0,,43,12,18,13,623.301,623.301,0,5,0,4,4,0,0,0,0,Larger than 6
377,Isoquercetin,464.4,207.0,758.0,0.4,33,8,12,4,464.095,464.095,0,1,0,5,5,0,0,0,0,Between -11 and 5
378,Pitavastatin,421.5,90.6,631.0,3.5,31,3,6,8,421.169,421.169,0,1,0,2,2,0,1,1,0,Between -11 and 5
379,Deoxy-methyl-arginine,172.23,108.0,174.0,-1.8,12,3,3,5,172.132,172.132,0,1,0,1,1,0,0,0,0,Between -11 and 5
380,Dexmedetomidine,200.28,28.7,205.0,3.1,15,1,1,2,200.131,200.131,0,1,0,1,1,0,0,0,0,Between -11 and 5
381,Nafamostat mesylate,539.6,266.0,645.0,,36,6,10,5,539.114,539.114,0,3,0,0,0,0,0,0,0,Larger than 6
382,Bromhexine Hydrochloride,412.59,29.3,256.0,,19,2,2,3,411.974,409.976,0,2,0,0,0,0,0,0,0,Larger than 6
383,Tenofovir Disoproxil Fumarate,635.5,260.0,817.0,,43,3,18,19,635.184,635.184,0,2,0,1,1,0,1,1,0,Larger than 6
384,Eritoran,1313.7,294.0,1900.0,15.4,89,7,19,59,1312.84,1312.84,0,1,0,11,11,0,1,1,0,Larger than 6
385,Icatibant acetate,1364.6,589.0,2750.0,,96,16,20,30,1363.68,1363.68,0,2,0,12,12,0,0,0,0,Larger than 6
386,Dalcetrapib,389.6,71.5,481.0,7.1,27,1,3,9,389.239,389.239,0,1,0,0,0,0,0,0,0,Larger than 6
387,"7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",685.7,328.0,1220.0,1.6,43,5,17,11,685.018,685.018,1,1,0,2,0,2,1,1,0,Between -11 and 5
388,Icosapent ethyl,330.5,26.3,425.0,6.3,24,0,2,15,330.256,330.256,0,1,0,0,0,0,5,5,0,Larger than 6
389,"1-Piperazinecarboxamide, 4-methyl-N-((1S)-2-oxo-2-(((1S)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propenyl)amino)-1-(phenylmethyl)ethyl)-",574.7,107.0,939.0,4.1,41,2,5,11,574.261,574.261,0,1,0,2,2,0,1,1,0,Between -11 and 5
390,Remimazolam,439.3,69.4,601.0,3.4,28,0,5,5,438.069,438.069,0,1,0,1,1,0,0,0,0,Between -11 and 5
391,Azithromycin Monohydrate,767.0,181.0,1150.0,,53,6,15,7,766.519,766.519,0,2,0,18,18,0,0,0,0,Larger than 6
392,Danoprevir,731.8,189.0,1530.0,3.3,51,3,10,8,731.3,731.3,0,1,0,5,5,0,1,1,0,Between -11 and 5
393,Mitoquinone,583.7,52.6,886.0,9.4,42,0,4,16,583.298,583.298,1,1,0,0,0,0,0,0,0,Larger than 6
394,Belnacasan,509.0,140.0,818.0,2.3,35,3,7,8,508.209,508.209,0,1,0,4,4,0,0,0,0,Between -11 and 5
395,Apilimod mesylate,610.7,210.0,637.0,,41,3,14,8,610.188,610.188,0,3,0,0,0,0,1,1,0,Larger than 6
396,Losmapimod,383.5,71.1,573.0,3.8,28,2,4,6,383.201,383.201,0,1,0,0,0,0,0,0,0,Between -11 and 5
397,Emtricitabine and tenofovir disoproxil fumarate,882.8,374.0,1190.0,,59,5,23,21,882.227,882.227,0,3,0,3,3,0,1,1,0,Larger than 6
398,Dapansutrile,133.17,66.3,190.0,-0.7,8,0,3,2,133.02,133.02,0,1,0,0,0,0,0,0,0,Between -11 and 5
399,"(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol",378.31,45.2,483.0,3.6,26,2,9,2,378.117,378.117,0,1,0,2,1,1,0,0,0,Between -11 and 5
400,Tridecactide,1623.8,659.0,3240.0,-6.2,115,23,24,50,1622.77,1622.77,0,1,0,12,12,0,0,0,0,Between -11 and 5
401,Aviptadil,3326.8,1470.0,7580.0,-15.9,234,51,51,115,3325.74,3324.74,0,1,0,31,31,0,0,0,0,Smaller than -10
402,Pamapimod,406.4,108.0,591.0,2.4,29,3,9,8,406.145,406.145,0,1,0,0,0,0,0,0,0,Between -11 and 5
403,Sodium pyruvate,110.04,57.2,88.2,,7,0,3,1,109.998,109.998,0,2,0,0,0,0,0,0,0,Larger than 6
404,Brequinar sodium,397.3,53.0,557.0,,29,0,5,3,397.089,397.089,0,2,0,0,0,0,0,0,0,Larger than 6
405,Montelukast Sodium,608.2,98.6,898.0,,42,1,5,12,607.192,607.192,0,2,0,1,1,0,1,1,0,Larger than 6
406,Sivelestat sodium anhydrous,456.4,150.0,738.0,,31,2,8,9,456.097,456.097,0,2,0,0,0,0,0,0,0,Larger than 6
407,Methylprednisolone sodium succinate,496.5,141.0,988.0,,35,2,8,7,496.207,496.207,0,2,0,8,8,0,0,0,0,Larger than 6
408,Bromelains,248.25,81.6,344.0,,17,1,3,4,248.114,248.114,0,2,0,2,0,2,0,0,0,Larger than 6
409,Fostamatinib disodium,732.5,198.0,893.0,,48,8,21,9,732.176,732.176,0,9,0,0,0,0,0,0,0,Larger than 6
410,Phosphate-Buffered Saline,411.04,164.0,96.3,,17,3,10,0,409.765,409.765,0,9,0,0,0,0,0,0,0,Larger than 6
411,4'-C-Azido-2'-deoxy-2'-fluoro-b-D-arabinocytidine,286.22,123.0,533.0,-0.8,20,3,7,3,286.083,286.083,0,1,0,4,0,4,1,0,1,Between -11 and 5
412,5-Chloro-2-([(2-([3-(furan-2-yl)phenyl]amino)-2-oxoethoxy)acetyl]amino)benzoic acid,428.8,118.0,618.0,3.3,30,3,6,8,428.078,428.078,0,1,0,0,0,0,0,0,0,Between -11 and 5
413,"[(2R,3S,4R)-4-acetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate",248.23,102.0,290.0,-1.0,17,2,7,5,248.09,248.09,0,1,0,4,3,1,0,0,0,Between -11 and 5
414,Ketone Ester,176.21,66.8,135.0,-0.1,12,2,4,6,176.105,176.105,0,1,0,2,2,0,0,0,0,Between -11 and 5
415,CID 45114162,520.6,152.0,761.0,,34,2,10,9,520.123,520.123,1,2,0,2,2,0,1,1,0,Larger than 6
416,Alvelestat,545.5,123.0,1100.0,2.5,38,1,9,6,545.134,545.134,0,1,0,0,0,0,0,0,0,Between -11 and 5
417,Emvododstat,467.3,54.6,651.0,6.3,32,1,3,4,466.085,466.085,0,1,0,1,1,0,0,0,0,Larger than 6
418,8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine,338.71,34.2,388.0,5.9,23,1,6,3,338.043,338.043,0,1,0,0,0,0,0,0,0,Larger than 6
419,Riamilovir sodium dihydrate,286.2,152.0,262.0,,18,2,10,1,286.01,286.01,0,4,0,0,0,0,0,0,0,Larger than 6
420,Doxycycline hyclate,545.0,203.0,958.0,,37,9,11,2,544.182,544.182,0,4,0,6,6,0,0,0,0,Larger than 6
421,Budesonide and formoterol fumarate dihydrate,774.9,184.0,1250.0,,56,6,11,12,774.409,774.409,0,2,0,11,10,1,0,0,0,Larger than 6
422,Vafidemstat,336.4,86.2,410.0,2.2,25,2,6,7,336.159,336.159,0,1,0,2,2,0,0,0,0,Between -11 and 5
423,Ledipasvir,889.0,175.0,1820.0,7.4,65,4,10,12,888.413,888.413,0,1,0,6,6,0,0,0,0,Larger than 6
424,Telacebec,557.0,58.9,796.0,7.9,39,1,7,7,556.185,556.185,0,1,0,0,0,0,0,0,0,Larger than 6
425,Acebilustat,481.5,79.0,728.0,2.2,36,1,7,8,481.2,481.2,0,1,0,2,2,0,0,0,0,Between -11 and 5
426,Quinidine monohydrate,342.4,46.6,457.0,,25,2,5,4,342.194,342.194,0,2,0,4,4,0,0,0,0,Larger than 6
427,Dexamethasone phosphate disodium,518.4,141.0,973.0,,34,4,9,4,518.146,518.146,0,3,0,8,8,0,0,0,0,Larger than 6
428,Montmorillonite,360.31,141.0,18.3,,18,1,12,0,359.825,359.825,0,10,0,0,0,0,0,0,0,Larger than 6
429,methyl N-[(2R)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamate,752.9,175.0,1300.0,5.0,55,4,8,14,752.401,752.401,0,1,0,4,2,2,0,0,0,Between -11 and 5
430,Nadide sodium,685.4,324.0,1110.0,,45,6,18,11,685.091,685.091,0,2,0,8,8,0,0,0,0,Larger than 6
431,"(6R,7R)-7-[[(2E)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",684.7,330.0,1210.0,2.3,43,4,17,10,684.01,684.01,0,1,0,2,2,0,1,1,0,Between -11 and 5
432,"3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-Beta-D-Galactopyranosyl 3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-1-Thio-Beta-D-Galactopyranoside",648.6,227.0,903.0,0.2,45,6,15,8,648.181,648.181,0,1,0,10,10,0,0,0,0,Between -11 and 5
433,"N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide",647.9,169.0,700.0,7.9,45,7,9,29,647.497,647.497,0,1,0,8,8,0,0,0,0,Larger than 6
434,Brensocatib,420.5,104.0,699.0,2.0,31,2,6,5,420.18,420.18,0,1,0,2,2,0,0,0,0,Between -11 and 5
435,Ezurpimtrostat,423.0,40.2,520.0,5.9,30,2,4,6,422.224,422.224,0,1,0,0,0,0,0,0,0,Larger than 6
436,Dexamethasone 21-phosphate disodium salt,548.5,141.0,973.0,,36,4,9,4,548.193,548.193,0,4,0,8,8,0,0,0,0,Larger than 6
437,Enpatoran,320.31,65.9,472.0,2.7,23,1,7,1,320.125,320.125,0,1,0,2,2,0,0,0,0,Between -11 and 5
438,H-D-Lys-D-Leu-D-Leu-D-Leu-D-Leu-D-Lys-D-Leu-D-Leu-D-Leu-D-Leu-D-Lys-D-Leu-D-Leu-D-Leu-D-Leu-D-Lys-D-Leu-D-Leu-D-Leu-D-Leu-D-Lys-OH,2469.4,775.0,4880.0,11.9,174,27,28,93,2468.83,2467.83,0,1,0,21,21,0,0,0,0,Larger than 6
439,CID 131844884,1738.2,873.0,3450.0,,101,19,52,30,1736.85,1736.85,0,11,0,25,25,0,0,0,0,Larger than 6
440,Folic Acid,441.4,209.0,767.0,-1.1,32,6,10,9,441.14,441.14,0,1,0,1,1,0,0,0,0,Between -11 and 5
441,Inosine pranobex,1115.2,399.0,658.0,,79,13,22,14,1114.55,1114.55,0,7,0,7,4,3,0,0,0,Larger than 6
442,Eltrombopag,442.5,115.0,812.0,5.4,33,3,7,5,442.164,442.164,0,1,0,0,0,0,0,0,0,Larger than 6
443,Rintatolimod,995.6,517.0,1600.0,,65,15,27,12,995.135,995.135,0,3,0,12,12,0,0,0,0,Larger than 6
444,Normosang,792.7,260.0,1180.0,,55,8,10,13,792.305,792.305,2,3,0,1,1,0,0,0,0,Larger than 6
445,Artecom,1294.4,485.0,1380.0,,84,15,31,12,1293.31,1293.31,0,6,0,8,8,0,0,0,0,Larger than 6
446,Imunovir; Delimmun; Groprinosin;Inosine pranobex,1115.2,399.0,658.0,,79,13,22,14,1114.55,1114.55,0,7,0,7,0,7,0,0,0,Larger than 6
447,"1-(4-fluorobenzene-6-id-1-yl)-N-phenylmethanimine;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;chloride",561.1,12.4,601.0,,27,0,5,1,561.121,561.121,0,4,0,0,0,0,0,0,0,Larger than 6
448,EIDD-2801,329.31,141.0,534.0,-0.8,23,4,7,6,329.122,329.122,0,1,0,4,4,0,0,0,0,Between -11 and 5
449,CID 154701548,287.21,143.0,435.0,,18,3,8,1,287.017,287.017,0,4,0,0,0,0,0,0,0,Larger than 6
450,"alpha-D-Glucopyranoside, methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranuronosyl-(1-->4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-->4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-->4)-2-deoxy-2-(sulfoamino)-, 6-(hydrogen sulfate), sodium salt (1:10)",1531.3,873.0,3450.0,,92,19,52,30,1529.94,1529.94,0,2,0,25,25,0,0,0,0,Larger than 6
451,"propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;sulfuric acid",679.6,268.0,1000.0,,45,6,18,12,679.184,679.184,0,2,0,6,5,1,0,0,0,Larger than 6
452,Ensitrelvir,531.9,114.0,919.0,2.5,37,1,8,6,531.115,531.115,0,1,0,0,0,0,0,0,0,Between -11 and 5
453,"3,4-Methylenedioxymethamphetamine",193.24,30.5,186.0,2.2,14,1,3,3,193.11,193.11,0,1,0,1,0,1,0,0,0,Between -11 and 5
454,Acetaminophen,151.16,49.3,139.0,0.5,11,2,2,1,151.063,151.063,0,1,0,0,0,0,0,0,0,Between -11 and 5
455,Amiodarone,645.3,42.7,547.0,7.6,31,0,4,11,645.024,645.024,0,1,0,0,0,0,0,0,0,Larger than 6
456,Verapamil,454.6,64.0,606.0,3.8,33,0,6,13,454.283,454.283,0,1,0,1,0,1,0,0,0,Between -11 and 5
457,Candesartan,440.5,119.0,660.0,4.1,33,2,7,7,440.16,440.16,0,1,0,0,0,0,0,0,0,Between -11 and 5
458,Chlordiazepoxide,299.75,48.2,580.0,2.4,21,1,3,1,299.083,299.083,0,1,0,0,0,0,0,0,0,Between -11 and 5
459,Chloroquine,319.9,28.2,309.0,4.6,22,1,3,8,319.182,319.182,0,1,0,1,0,1,0,0,0,Between -11 and 5
460,Deferoxamine,560.7,206.0,739.0,-2.1,39,6,9,23,560.353,560.353,0,1,0,0,0,0,0,0,0,Between -11 and 5
461,Famotidine,337.5,238.0,469.0,-0.6,20,4,8,7,337.045,337.045,0,1,0,0,0,0,1,0,1,Between -11 and 5
462,Fenofibrate,360.8,52.6,458.0,5.2,25,0,4,7,360.113,360.113,0,1,0,0,0,0,0,0,0,Larger than 6
463,Ketamine,237.72,29.1,269.0,2.2,16,1,2,2,237.092,237.092,0,1,0,1,0,1,0,0,0,Between -11 and 5
464,Lansoprazole,369.4,87.1,480.0,2.8,25,1,8,5,369.076,369.076,0,1,0,1,0,1,0,0,0,Between -11 and 5
465,Metformin,129.16,91.5,132.0,-1.3,9,3,1,2,129.101,129.101,0,1,0,0,0,0,0,0,0,Between -11 and 5
466,Nafamostat,347.4,141.0,552.0,2.0,26,4,4,5,347.138,347.138,0,1,0,0,0,0,0,0,0,Between -11 and 5
467,Palmitoylethanolamide,299.5,49.3,219.0,6.2,21,2,2,16,299.282,299.282,0,1,0,0,0,0,0,0,0,Larger than 6
468,Pioglitazone,356.4,93.6,466.0,3.8,25,1,5,7,356.119,356.119,0,1,0,1,0,1,0,0,0,Between -11 and 5
469,Propofol,178.27,20.2,135.0,3.8,13,1,1,2,178.136,178.136,0,1,0,0,0,0,0,0,0,Between -11 and 5
470,Sevoflurane,200.05,9.2,121.0,2.8,12,0,8,2,200.007,200.007,0,1,0,0,0,0,0,0,0,Between -11 and 5
471,Tranexamic acid,157.21,63.3,139.0,-2.0,11,2,3,2,157.11,157.11,0,1,0,0,0,0,0,0,0,Between -11 and 5
472,Prednisolone,360.4,94.8,724.0,1.6,26,3,5,2,360.194,360.194,0,1,0,7,7,0,0,0,0,Between -11 and 5
473,Levothyroxine,776.87,92.8,420.0,2.4,24,3,5,5,776.687,776.687,0,1,0,1,1,0,0,0,0,Between -11 and 5
474,Mannitol,182.17,121.0,105.0,-3.1,12,6,6,5,182.079,182.079,0,1,0,4,4,0,0,0,0,Between -11 and 5
475,Dexamethasone phosphate,472.4,141.0,973.0,0.1,32,4,9,4,472.166,472.166,0,1,0,8,8,0,0,0,0,Between -11 and 5
476,Citrulline,175.19,118.0,171.0,-4.3,12,4,4,5,175.096,175.096,0,1,0,1,1,0,0,0,0,Between -11 and 5
477,Hesperidin,610.6,234.0,940.0,-1.1,43,8,15,7,610.19,610.19,0,1,0,11,11,0,0,0,0,Between -11 and 5
478,Zinc Citrate,574.3,281.0,211.0,,29,2,14,4,571.791,569.794,0,5,0,0,0,0,0,0,0,Larger than 6
479,Zinc Acetate,183.5,80.3,25.5,,9,0,4,0,181.956,181.956,0,3,0,0,0,0,0,0,0,Larger than 6
480,Canrenone,340.5,43.4,719.0,2.7,25,0,3,0,340.204,340.204,0,1,0,6,6,0,0,0,0,Between -11 and 5
481,Hydrocortisone hemisuccinate,462.5,138.0,908.0,1.8,33,3,8,7,462.225,462.225,0,1,0,7,7,0,0,0,0,Between -11 and 5
482,Methylprednisolone hemisuccinate,474.5,138.0,981.0,2.2,34,3,8,7,474.225,474.225,0,1,0,8,8,0,0,0,0,Between -11 and 5
483,Azo rubin S,458.5,170.0,880.0,3.3,31,3,9,4,458.024,458.024,0,1,0,0,0,0,0,0,0,Between -11 and 5
484,"Zinc, bis(D-gluconato-kappaO1,kappaO2)-, (T-4)-",457.7,277.0,385.0,,27,12,14,10,456.046,456.046,0,3,0,8,8,0,0,0,0,Larger than 6
485,2-acetamido-2-deoxy-beta-D-glucopyranose,221.21,119.0,235.0,-1.7,15,5,6,2,221.09,221.09,0,1,0,5,5,0,0,0,0,Between -11 and 5
486,Zinc Sulfate,161.4,88.6,62.2,,6,0,4,0,159.881,159.881,0,2,0,0,0,0,0,0,0,Larger than 6
487,Sodium Thiosulfate,158.11,104.0,82.6,,7,0,4,0,157.908,157.908,0,3,0,0,0,0,0,0,0,Larger than 6
488,Diacerein,368.3,124.0,683.0,1.9,27,1,8,5,368.053,368.053,0,1,0,0,0,0,0,0,0,Between -11 and 5
489,Levamisole,204.29,40.9,246.0,1.8,14,0,2,1,204.072,204.072,0,1,0,1,1,0,0,0,0,Between -11 and 5
490,Cromolyn sodium,512.299,172.0,824.0,,36,1,11,6,512.033,512.033,0,3,0,0,0,0,0,0,0,Larger than 6
491,Calcium dobesilate,418.4,212.0,228.0,,25,4,10,0,417.934,417.934,0,3,0,0,0,0,0,0,0,Larger than 6
492,Amoxicillin,365.4,158.0,590.0,-2.0,25,4,7,4,365.105,365.105,0,1,0,4,4,0,0,0,0,Between -11 and 5
493,Tramadol,263.37,32.7,282.0,2.6,19,1,3,4,263.189,263.189,0,1,0,2,2,0,0,0,0,Between -11 and 5
494,Almitrine,477.6,69.2,602.0,5.6,35,2,9,10,477.245,477.245,0,1,0,0,0,0,0,0,0,Larger than 6
495,Pirfenidone,185.22,20.3,285.0,1.9,14,0,1,1,185.084,185.084,0,1,0,0,0,0,0,0,0,Between -11 and 5
496,Piperacillin,517.6,182.0,982.0,0.5,36,3,8,6,517.163,517.163,0,1,0,4,4,0,0,0,0,Between -11 and 5
497,Captopril,217.29,58.6,244.0,0.3,14,2,4,3,217.077,217.077,0,1,0,2,2,0,0,0,0,Between -11 and 5
498,Nicorandil,211.17,97.0,228.0,0.8,15,1,5,4,211.059,211.059,0,1,0,0,0,0,0,0,0,Between -11 and 5
499,Brequinar,375.4,50.2,551.0,5.6,28,1,5,3,375.107,375.107,0,1,0,0,0,0,0,0,0,Larger than 6
500,Amantadine hydrochloride,187.71,26.0,144.0,,12,2,1,0,187.113,187.113,0,2,0,0,0,0,0,0,0,Larger than 6
501,Chloroquine Phosphate,515.9,184.0,359.0,,32,7,11,8,515.135,515.135,0,3,0,1,0,1,0,0,0,Larger than 6
502,Epigallocatechin Gallate,458.4,197.0,667.0,1.2,33,8,11,4,458.085,458.085,0,1,0,2,2,0,0,0,0,Between -11 and 5
503,Artemisinin,282.33,54.0,452.0,2.8,20,0,5,0,282.147,282.147,0,1,0,7,7,0,0,0,0,Between -11 and 5
504,"1-((2S,3R,4S,5S)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione",260.22,99.1,413.0,-0.9,18,3,6,2,260.081,260.081,0,1,0,4,4,0,0,0,0,Between -11 and 5
505,Bis (2-Carboxyethylgermanium)sesquioxide,339.4,118.0,259.0,,15,2,7,8,339.886,341.885,0,1,0,0,0,0,0,0,0,Larger than 6
506,Clarithromycin,748.0,183.0,1190.0,3.2,52,4,14,8,747.477,747.477,0,1,0,18,18,0,0,0,0,Between -11 and 5
507,"2,6-Difluorophenol",130.09,20.2,87.1,2.0,9,1,3,0,130.023,130.023,0,1,0,0,0,0,0,0,0,Between -11 and 5
508,Moxifloxacin Hydrochloride,437.9,82.1,727.0,,30,3,8,4,437.152,437.152,0,2,0,2,2,0,0,0,0,Larger than 6
509,Levofloxacin,361.4,73.3,634.0,-0.4,26,1,8,2,361.144,361.144,0,1,0,1,1,0,0,0,0,Between -11 and 5
510,Olmesartan,446.5,130.0,656.0,3.2,33,3,7,8,446.207,446.207,0,1,0,0,0,0,0,0,0,Between -11 and 5
511,Tetrasul sulfoxide,340.0,36.3,307.0,5.2,18,0,2,2,339.886,337.889,0,1,0,1,0,1,0,0,0,Larger than 6
512,Ramelteon,259.339,38.3,331.0,2.7,19,1,2,4,259.157,259.157,0,1,0,1,1,0,0,0,0,Between -11 and 5
513,Darunavir,547.7,149.0,853.0,2.9,38,3,9,12,547.235,547.235,0,1,0,5,5,0,0,0,0,Between -11 and 5
514,Galactomannan,504.4,269.0,641.0,-6.3,34,11,16,7,504.169,504.169,0,1,0,15,15,0,0,0,0,Between -11 and 5
515,Mometasone furoate,521.4,93.8,1020.0,3.9,35,1,6,5,520.142,520.142,0,1,0,8,8,0,0,0,0,Between -11 and 5
516,Rosuvastatin,481.5,149.0,767.0,1.6,33,3,10,10,481.168,481.168,0,1,0,2,2,0,1,1,0,Between -11 and 5
517,Tenofovir,287.21,136.0,354.0,-1.6,19,3,8,5,287.078,287.078,0,1,0,1,1,0,0,0,0,Between -11 and 5
518,3-Cyclopentyl-1-(piperazin-1-yl)propan-1-one,210.32,32.299,206.0,1.6,15,1,2,3,210.173,210.173,0,1,0,0,0,0,0,0,0,Between -11 and 5
519,Azithromycin Dihydrate,785.0,182.0,1150.0,,54,7,16,7,784.53,784.53,0,3,0,18,18,0,0,0,0,Larger than 6
520,"D-Alanine, N-methylglycyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-",926.1,358.0,1690.0,-2.3,66,12,13,26,925.513,925.513,0,1,0,8,8,0,0,0,0,Between -11 and 5
521,Arformoterol,344.4,90.8,388.0,1.8,25,4,5,8,344.174,344.174,0,1,0,2,2,0,0,0,0,Between -11 and 5
522,3-Hydroxybutyrate,103.1,60.4,63.8,0.1,7,1,3,1,103.04,103.04,-1,1,0,1,0,1,0,0,0,Between -11 and 5
523,Sitagliptin,407.31,77.0,566.0,0.7,28,1,10,4,407.118,407.118,0,1,0,1,1,0,0,0,0,Between -11 and 5
524,Best,572.3,101.0,412.0,,18,0,4,0,573.618,575.617,0,1,0,0,0,0,0,0,0,Larger than 6
525,Eprosartan,424.5,121.0,618.0,4.5,30,2,6,10,424.146,424.146,0,1,0,0,0,0,1,1,0,Between -11 and 5
526,Isotretinoin,300.4,37.3,567.0,6.3,22,1,2,5,300.209,300.209,0,1,0,0,0,0,4,4,0,Larger than 6
527,Epoprostenol,352.5,87.0,485.0,2.9,25,3,5,10,352.225,352.225,0,1,0,5,5,0,2,2,0,Between -11 and 5
528,Camostat mesylate,494.5,200.0,695.0,,34,3,9,9,494.147,494.147,0,2,0,0,0,0,0,0,0,Larger than 6
529,Fluticasone,444.5,99.9,861.0,3.2,30,2,8,3,444.158,444.158,0,1,0,9,9,0,0,0,0,Between -11 and 5
530,Tenofovir disoproxil,519.4,185.0,698.0,1.6,35,1,14,17,519.173,519.173,0,1,0,1,1,0,0,0,0,Between -11 and 5
531,Refanalin,176.24,56.9,170.0,2.2,12,1,2,2,176.041,176.041,0,1,0,0,0,0,1,1,0,Between -11 and 5
532,Sulodexide,295.29,115.0,363.0,0.2,21,3,8,4,295.128,295.128,0,1,0,4,4,0,0,0,0,Between -11 and 5
533,Metampicillin,361.4,124.0,603.0,3.0,25,2,6,5,361.11,361.11,0,1,0,4,4,0,0,0,0,Between -11 and 5
534,Ciclesonide,540.7,99.1,1100.0,5.3,39,1,7,6,540.309,540.309,0,1,0,9,9,0,0,0,0,Larger than 6
535,Dutasteride,528.5,58.2,964.0,5.4,37,2,8,2,528.221,528.221,0,1,0,7,7,0,0,0,0,Larger than 6
536,Prasugrel,373.4,74.8,555.0,3.6,26,0,6,6,373.115,373.115,0,1,0,1,0,1,0,0,0,Between -11 and 5
537,Almitrine mesylate,669.8,195.0,694.0,,45,4,15,10,669.221,669.221,0,3,0,0,0,0,0,0,0,Larger than 6
538,Ile-Ser,218.25,113.0,232.0,-3.3,15,4,5,6,218.127,218.127,0,1,0,3,3,0,0,0,0,Between -11 and 5
539,butyl (3-(4-((1H-imidazol-1-yl)methyl)phenyl)-5-isobutylthiophen-2-yl)sulfonylcarbamate,475.6,127.0,690.0,5.3,32,1,6,11,475.16,475.16,0,1,0,0,0,0,0,0,0,Larger than 6
540,Vidofludimus,355.4,75.6,576.0,3.4,26,2,5,5,355.122,355.122,0,1,0,0,0,0,0,0,0,Between -11 and 5
541,Reparixin,283.39,71.6,389.0,2.9,19,1,3,5,283.124,283.124,0,1,0,1,1,0,0,0,0,Between -11 and 5
542,Ticagrelor,522.6,164.0,736.0,2.0,36,4,12,10,522.186,522.186,0,1,0,6,6,0,0,0,0,Between -11 and 5
543,Anhydrous Ceftriaxone Sodium,577.6,288.0,1110.0,,37,4,13,8,577.036,577.036,0,2,0,2,2,0,1,1,0,Larger than 6
544,Tradipitant,587.9,73.6,865.0,6.2,41,0,11,6,587.095,587.095,0,1,0,0,0,0,0,0,0,Larger than 6
545,CID 9939931,701.6,316.0,819.0,,47,12,9,18,700.261,700.261,0,2,0,4,4,0,2,2,0,Larger than 6
546,1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol,635.0,78.9,744.0,14.1,45,0,6,36,634.517,634.517,0,1,0,1,0,1,2,2,0,Larger than 6
547,Zinforo,744.7,368.0,1240.0,,47,5,19,10,744.031,744.031,0,2,0,2,2,0,1,1,0,Larger than 6
548,Linagliptin,472.5,114.0,885.0,1.9,35,1,7,4,472.234,472.234,0,1,0,1,1,0,0,0,0,Between -11 and 5
549,"2-(2-Chloro-4-iodophenylamino)-3,4-difluorobenzoic acid",409.55,49.3,363.0,5.0,20,2,5,3,408.918,408.918,0,1,0,0,0,0,0,0,0,Between -11 and 5
550,Edoxaban,548.1,165.0,880.0,1.4,37,3,8,5,547.177,547.177,0,1,0,3,3,0,0,0,0,Between -11 and 5
551,Transcrocetinate sodium,372.4,80.3,597.0,,26,0,4,6,372.131,372.131,0,3,0,0,0,0,7,7,0,Larger than 6
552,Galidesivir,265.27,140.0,334.0,-2.1,19,6,7,2,265.117,265.117,0,1,0,4,4,0,0,0,0,Between -11 and 5
553,"4,5-Dihydro-3-phenyl-5-isoxazoleacetic acid",205.21,58.9,269.0,1.3,15,1,4,3,205.074,205.074,0,1,0,1,0,1,0,0,0,Between -11 and 5
554,5-Cholesten-3beta-25-diol-3-sulfate,482.7,92.2,858.0,6.4,33,2,5,7,482.307,482.307,0,1,0,8,8,0,0,0,0,Larger than 6
555,"disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate",616.6,298.0,1120.0,,39,3,15,7,616.021,616.021,0,4,0,2,2,0,1,1,0,Larger than 6
556,Losartan potassium,461.0,77.7,526.0,,31,1,6,8,460.118,460.118,0,2,0,0,0,0,0,0,0,Larger than 6
557,Lopinavir and ritonavir,1349.7,322.0,1980.0,,96,8,14,33,1348.68,1348.68,0,2,0,8,8,0,0,0,0,Larger than 6
558,"N-[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide;1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate",1349.7,322.0,1980.0,,96,8,14,33,1348.68,1348.68,0,2,0,8,4,4,0,0,0,Larger than 6
559,"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate",955.8,389.0,1660.0,-1.9,62,9,22,24,955.235,955.235,0,1,0,6,6,0,0,0,0,Between -11 and 5
560,Bivalirudin,2180.3,902.0,4950.0,-7.1,155,28,35,67,2179.99,2178.99,0,1,0,16,16,0,0,0,0,Between -11 and 5
561,Thymalfasin,3108.3,1460.0,7190.0,-24.0,217,49,59,111,3107.51,3106.5,0,1,0,32,32,0,0,0,0,Smaller than -10
562,CID 16219160,397.6,74.6,707.0,,27,2,4,3,397.178,397.178,0,2,0,6,6,0,0,0,0,Larger than 6
563,Sodium valproate,166.19,40.1,98.3,,11,0,2,5,166.097,166.097,0,2,0,0,0,0,0,0,0,Larger than 6
564,"N,N-Diethyl-(2-(4-(2-(18F)fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-A)pyrimidine-3-YL)acetamide",397.5,59.7,525.0,3.2,29,0,5,8,397.214,397.214,0,1,1,0,0,0,0,0,0,Between -11 and 5
565,Amoxicillin sodium,387.4,161.0,596.0,,26,3,7,4,387.086,387.086,0,2,0,4,4,0,0,0,0,Larger than 6
566,Potassium canrenoate,396.6,77.4,713.0,,27,1,4,3,396.17,396.17,0,2,0,6,6,0,0,0,0,Larger than 6
567,Hydrocortisone sodium succinate,484.5,141.0,915.0,,34,2,8,7,484.207,484.207,0,2,0,7,7,0,0,0,0,Larger than 6
568,Piperacillin-tazobactam,839.8,315.0,1560.0,,57,3,15,9,839.198,839.198,0,3,0,7,7,0,0,0,0,Larger than 6
569,Antroquinonol,390.6,55.8,648.0,5.8,28,1,4,10,390.277,390.277,0,1,0,3,3,0,2,2,0,Larger than 6
570,Brilacidin,936.9,314.0,1560.0,0.3,66,10,18,20,936.394,936.394,0,1,0,2,2,0,0,0,0,Between -11 and 5
571,Ruxolitinib phosphate,404.4,161.0,503.0,,28,4,8,4,404.136,404.136,0,2,0,1,1,0,0,0,0,Larger than 6
572,Baricitinib,371.4,129.0,678.0,-0.5,26,1,7,5,371.116,371.116,0,1,0,0,0,0,0,0,0,Between -11 and 5
573,"(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile",291.26,150.0,456.0,-1.4,21,4,8,2,291.097,291.097,0,1,0,4,4,0,0,0,0,Between -11 and 5
574,Metformin glycinate,204.23,155.0,175.0,,14,5,4,3,204.133,204.133,0,2,0,0,0,0,0,0,0,Larger than 6
575,1-Palmityl-2-(4-carboxybutyl)-SN-glycero-3-phosphocholine,581.8,114.0,606.0,6.7,39,1,8,30,581.406,581.406,0,1,0,1,1,0,0,0,0,Larger than 6
576,3-phenyl-4-propyl-1-(pyridin-2-yl)-1H-pyrazol-5-ol,279.34,45.2,412.0,3.7,21,1,3,4,279.137,279.137,0,1,0,0,0,0,0,0,0,Between -11 and 5
577,Ozanimod,404.5,104.0,609.0,3.1,30,2,7,7,404.185,404.185,0,1,0,1,1,0,0,0,0,Between -11 and 5
578,Sabizabulin,377.4,89.2,534.0,3.4,28,2,5,6,377.138,377.138,0,1,0,0,0,0,0,0,0,Between -11 and 5
579,Zavegepant,638.8,117.0,1160.0,3.1,47,3,6,6,638.369,638.369,0,1,0,1,1,0,0,0,0,Between -11 and 5
580,CID 53477736,749.0,180.0,1150.0,4.0,52,5,14,7,748.509,748.509,0,1,0,18,18,0,0,0,0,Between -11 and 5
581,Danoprevir (RG7227),731.8,189.0,1530.0,3.3,51,3,10,8,731.3,731.3,0,1,0,5,5,0,1,1,0,Between -11 and 5
582,Solu-Medrol,497.5,138.0,981.0,,35,3,8,7,497.215,497.215,1,2,0,8,8,0,0,0,0,Larger than 6
583,Vericiguat,426.4,147.0,622.0,1.5,31,3,10,5,426.136,426.136,0,1,0,0,0,0,0,0,0,Between -11 and 5
584,Aldose reductase-IN-1,421.4,137.0,706.0,2.3,29,1,11,4,421.046,421.046,0,1,0,0,0,0,0,0,0,Between -11 and 5
585,Ixazomib citrate,517.1,168.0,797.0,,34,4,9,11,516.087,516.087,0,1,0,1,1,0,0,0,0,Larger than 6
586,Vidofludimus calcium anhydrous,748.8,157.0,571.0,,53,2,10,8,748.191,748.191,0,3,0,0,0,0,0,0,0,Larger than 6
587,Upadacitinib,380.4,78.3,561.0,2.7,27,2,6,3,380.157,380.157,0,1,0,2,2,0,0,0,0,Between -11 and 5
588,Asapiprant,501.6,131.0,789.0,3.1,35,1,10,9,501.157,501.157,0,1,0,0,0,0,0,0,0,Between -11 and 5
589,"1,1'-hexamethylene bis[5-(p-chlorophenyl) biguanide] di-D-gluconate",735.7,317.0,819.0,,48,13,10,18,734.249,734.249,0,3,0,4,4,0,2,2,0,Larger than 6
590,Proxalutamide,517.5,118.0,894.0,4.3,36,0,10,6,517.12,517.12,0,1,0,0,0,0,0,0,0,Between -11 and 5
591,Rocefin,652.6,300.0,1120.0,,41,5,17,7,652.042,652.042,0,6,0,2,2,0,1,1,0,Larger than 6
592,Galidesivir hydrochloride,301.73,140.0,334.0,,20,7,7,2,301.094,301.094,0,2,0,4,4,0,0,0,0,Larger than 6
593,Entresto,1916.0,396.0,1140.0,,135,7,29,40,1915.81,1914.81,0,15,0,6,6,0,0,0,0,Larger than 6
594,"(2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-Butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate",731.8,189.0,1530.0,3.3,51,3,10,8,731.3,731.3,0,1,0,5,5,0,1,1,0,Between -11 and 5
595,Harvoni,1418.4,327.0,2730.0,,101,7,21,23,1417.58,1417.58,0,2,0,12,12,0,0,0,0,Larger than 6
596,Abivertinib,487.5,98.4,752.0,4.2,36,3,8,7,487.213,487.213,0,1,0,0,0,0,0,0,0,Between -11 and 5
597,Legalon SIL,1453.1,495.0,1200.0,,102,6,32,24,1452.23,1452.23,0,6,0,8,8,0,0,0,0,Larger than 6
598,Maltofer,449.16,200.0,367.0,,27,11,14,8,449.059,449.059,0,5,0,9,9,0,0,0,0,Larger than 6
599,Zunsemetinib,513.9,101.0,888.0,2.5,36,1,9,6,513.138,513.138,0,1,0,0,0,0,0,0,0,Between -11 and 5
600,Treamid,318.37,116.0,345.0,-0.7,23,4,4,10,318.18,318.18,0,1,0,0,0,0,0,0,0,Between -11 and 5
601,CID 87071853,1003.2,299.0,767.0,,67,6,20,20,1002.3,1002.3,0,3,0,4,4,0,2,2,0,Larger than 6
602,"disodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate;hydrate",534.4,148.0,962.0,,35,3,10,3,534.141,534.141,0,4,0,8,8,0,0,0,0,Larger than 6
603,Heparin sodium,1157.9,652.0,2410.0,,71,15,38,21,1157.0,1157.0,1,2,0,20,0,20,0,0,0,Larger than 6
604,CID 101731853,2088.6,933.0,4400.0,3.1,140,40,48,73,2086.96,2086.96,0,1,0,18,16,2,0,0,0,Between -11 and 5
605,"N-(5-Oxidanyl-1,3-Benzothiazol-2-Yl)ethanamide",208.24,90.5,237.0,1.5,14,2,4,1,208.031,208.031,0,1,0,0,0,0,0,0,0,Between -11 and 5
606,Danicopan,580.4,123.0,891.0,3.3,38,1,8,6,579.103,579.103,0,1,0,2,2,0,0,0,0,Between -11 and 5
607,"Disodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate",479.4,150.0,726.0,,32,2,8,8,479.086,479.086,1,3,0,0,0,0,0,0,0,Larger than 6
608,"propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate",581.5,185.0,919.0,1.7,40,4,14,12,581.216,581.216,0,1,0,6,5,1,0,0,0,Between -11 and 5
609,"[(1S,4R,6S,7E,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate",731.8,189.0,1530.0,3.3,51,3,10,8,731.3,731.3,0,1,0,5,4,1,1,1,0,Between -11 and 5
610,Eclitasertib,378.4,113.0,570.0,1.7,28,2,6,4,378.144,378.144,0,1,0,1,1,0,0,0,0,Between -11 and 5
611,Dazcapistat,395.4,115.0,611.0,2.9,29,2,6,7,395.128,395.128,0,1,0,1,0,1,0,0,0,Between -11 and 5
612,Bexotegrast,492.6,113.0,655.0,1.8,36,3,9,14,492.285,492.285,0,1,0,1,1,0,0,0,0,Between -11 and 5
613,Estetrol monohydrate,322.4,81.9,441.0,,23,5,5,0,322.178,322.178,0,2,0,7,7,0,0,0,0,Larger than 6
614,Sildenafil,474.6,118.0,838.0,1.5,33,1,8,7,474.205,474.205,0,1,0,0,0,0,0,0,0,Between -11 and 5
615,Azilsartan,456.4,115.0,783.0,4.4,34,2,7,7,456.143,456.143,0,1,0,0,0,0,0,0,0,Between -11 and 5
616,Echinochrome A,266.2,135.0,455.0,2.0,19,5,7,1,266.043,266.043,0,1,0,0,0,0,0,0,0,Between -11 and 5
617,F-Arag F-18,284.23,135.0,449.0,-0.9,20,4,7,2,284.09,284.09,0,1,1,4,4,0,0,0,0,Between -11 and 5
618,Apabetalone,370.4,89.4,543.0,2.3,27,2,6,6,370.153,370.153,0,1,0,0,0,0,0,0,0,Between -11 and 5
619,"4-acetamidobenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R)-1-(dimethylamino)propan-2-ol",1115.2,399.0,658.0,,79,13,22,14,1114.55,1114.55,0,7,0,7,7,0,0,0,0,Larger than 6
620,"[(1R,3R)-4-[(15Z,17E)-16-formyl-18-(4-hydroxy-2,2,6,6-tetramethylcyclohexyl)-3,7,12-trimethyl-14-oxooctadeca-2,4,6,8,10,12,15,17-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate",672.9,101.0,1480.0,9.3,49,2,6,13,672.439,672.439,0,1,0,2,2,0,9,2,7,Larger than 6
621,Abivertinib maleate,639.6,175.0,871.0,,46,7,14,9,639.245,639.245,0,4,0,0,0,0,1,1,0,Larger than 6
622,"7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",509.6,227.0,961.0,1.1,34,3,12,10,509.104,509.104,0,1,0,2,0,2,1,0,1,Between -11 and 5
623,Unii-T5UX5skk2S,452.5,120.0,723.0,3.5,33,4,4,9,452.242,452.242,0,1,0,3,3,0,0,0,0,Between -11 and 5
624,"azane;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",359.33,191.0,382.0,,24,9,12,4,359.143,359.143,0,2,0,10,10,0,0,0,0,Larger than 6
625,Nezulcitinib,527.7,104.0,866.0,3.6,39,3,6,6,527.301,527.301,0,1,0,1,1,0,0,0,0,Between -11 and 5
626,P9Zqs28F8C,403.5,86.9,712.0,3.6,28,2,4,4,403.193,403.193,0,1,0,1,1,0,1,1,0,Between -11 and 5
627,Lufotrelvir,552.5,196.0,927.0,0.5,38,6,9,13,552.199,552.199,0,1,0,3,3,0,0,0,0,Between -11 and 5
628,Nirmatrelvir,499.5,131.0,964.0,2.2,35,3,8,7,499.241,499.241,0,1,0,6,6,0,0,0,0,Between -11 and 5
629,"hexasodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate;hydride;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoate;pentahydrate",1922.0,396.0,1140.0,,135,7,35,40,1921.86,1920.85,-6,21,0,6,6,0,0,0,0,Larger than 6
630,Nangibotide,1342.5,634.0,2630.0,-8.3,92,20,24,45,1341.53,1341.53,0,1,0,10,10,0,0,0,0,Between -11 and 5