Refactor

.github/workflows/deploy-hf-space.yml

@@ -0,0 +1,27 @@
+name: Deploy to Hugging Face Spaces
+
+on:
+  push:
+    branches:
+      - main
+  workflow_dispatch:
+
+jobs:
+  deploy:
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Check out repository
+        uses: actions/checkout@v6
+        with:
+          lfs: true
+
+      - name: Sync to Hugging Face Space
+        uses: huggingface/hub-sync@v0.1.0
+        with:
+          github_repo_id: ${{ github.repository }}
+          huggingface_repo_id: scbirlab/mic-predict
+          subdirectory: mic-predict/app
+          repo_type: space
+          space_sdk: gradio
+          hf_token: ${{ secrets.HF_TOKEN }}

.gitignore

@@ -1,5 +1,10 @@
-.gradio/cached_examples/
-/cache/duvida/models--*
+/.gradio/cached_examples/
+/cache/duvidnn/models--*
+/cache/vectome/
 /cache/downloads/
+/cache/csv/
 *.log
-/.schemist
+*.lock
+/venv/
+
+__pycache__/

README.md

@@ -4,27 +4,32 @@ emoji: ⚡
 colorFrom: gray
 colorTo: pink
 sdk: gradio
-sdk_version: 5.23.3
-python_version: 3.11.10
+sdk_version: 6.25.0
+python_version: 3.12.12
 app_file: app.py
 pinned: false
 license: mit
 short_description: Predict MIC (with uncertainty) against bacterial species
 models:
-  - scbirlab/spark-dv-fp-2503-abau
-  - scbirlab/spark-dv-fp-2503-babo
-  - scbirlab/spark-dv-fp-2503-ecol
-  - scbirlab/spark-dv-fp-2503-ftul
-  - scbirlab/spark-dv-fp-2503-kpne
-  - scbirlab/spark-dv-fp-2503-paer
-  - scbirlab/spark-dv-fp-2503-saur
-  - scbirlab/spark-dv-fp-2503-spne
-  - scbirlab/spark-dv-fp-2503-yent
-  - scbirlab/spark-dv-fp-2503-ypes
+  - scbirlab/spark-dv-fp-2510-wt
 datasets:
   - scbirlab/thomas-2018-spark-wt
 ---
 
 [![Open in Spaces](https://huggingface.co/datasets/huggingface/badges/resolve/main/open-in-hf-spaces-md-dark.svg)](https://huggingface.co/spaces/scbirlab/mic-predict)
 
-Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
+Predictions are from an AI model trained the [SPARK
+dataset](https://doi.org/10.1021/acsinfecdis.8b00193), available to browse 
+[here](https://huggingface.co/datasets/scbirlab/thomas-2018-spark-wt).
+
+Predictions are given in micromolar (µM) and µg/mL. You can optionally have uncertainty scores 
+calculated. These can take a few minutes, so please be patient.
+
+This [model](https://huggingface.co/scbirlab/spark-dv-2510-wt) was generated using 
+[our DuvidNN framework](https://github.com/scbirlab/duvidnn), as a result of 
+hyperparameter searches and selecting the model that performs best on unseen 
+test data (from a scaffold split). 
+Duvida also allows the calculation of uncertainty metrics based on training data.
+
+Click [here](https://huggingface.co/scbirlab/spark-dv-2510-all) for training 
+details, model configurations, and evaluation metrics.

app.py

@@ -1,843 +0,0 @@
-"""Gradio demo for schemist."""
-
-from typing import Iterable, List, Optional, Union
-import csv
-from io import TextIOWrapper
-import itertools
-import json
-import os
-import sys
-
-csv.field_size_limit(sys.maxsize)
-
-from carabiner import cast, print_err
-from carabiner.pd import read_table
-from duvida.autoclass import AutoModelBox
-import gradio as gr
-import nemony as nm
-import numpy as np
-import pandas as pd
-from rdkit.Chem import Draw, Mol
-from schemist.converting import (
-    _FROM_FUNCTIONS, 
-    convert_string_representation, 
-    _x2mol,
-)
-from schemist.tables import converter
-import torch
-from duvida.stateless.config import config
-
-THEME = gr.themes.Default()
-DEVICE = torch.device("cuda" if torch.cuda.is_available() else "cpu")
-
-CACHE = "./cache"
-MAX_ROWS = 1000
-BATCH_SIZE = 16
-HEADER_FILE = os.path.join("sources", "header.md")
-with open("repos.json", "r") as f:
-    MODEL_REPOS = json.load(f)
-
-MODELBOXES = {
-    key: AutoModelBox.from_pretrained(val, cache_dir=os.path.join(CACHE, "duvida"))
-    for key, val in MODEL_REPOS.items()
-}
-[mb.to(DEVICE) for mb in MODELBOXES.values()]
-
-EXTRA_METRICS = {
-    "log10(variance)": lambda modelbox, candidates: modelbox.prediction_variance(candidates=candidates, batch_size=BATCH_SIZE, cache=CACHE).map(lambda x: {modelbox._variance_key: torch.log10(x[modelbox._variance_key])}), 
-    "Tanimoto nearest neighbor to training data": lambda modelbox, candidates: modelbox.tanimoto_nn(candidates=candidates, batch_size=BATCH_SIZE), 
-    "Doubtscore": lambda modelbox, candidates: modelbox.doubtscore(candidates=candidates, cache=CACHE, batch_size=BATCH_SIZE).map(lambda x: {"doubtscore": torch.log10(x["doubtscore"])}), 
-    "Information sensitivity (approx.)": lambda modelbox, candidates: modelbox.information_sensitivity(candidates=candidates, batch_size=BATCH_SIZE, optimality_approximation=True, approximator="squared_jacobian", cache=CACHE).map(lambda x: {"information sensitivity": torch.log10(x["information sensitivity"])}),
-}
-
-with open(os.path.join("example-data", "examples.json"), "r") as f:
-    EXAMPLES = json.load(f)
-
-def get_dropdown_options(df, _type = str):
-    if _type == str:
-        cols = list(df.select_dtypes(exclude=[np.number]))
-    else:
-        cols = list(df.select_dtypes([np.number]))
-    non_none = [col for col in cols if col is not None]
-    if len(cols) > 0:
-        default_value = non_none[0]
-    else:
-        default_value = ""
-    print_err(f"Dropdown default value is {default_value}")
-    return gr.Dropdown(
-        choices=cols, 
-        interactive=True, 
-        value=default_value, 
-        visible=True,
-        allow_custom_value=True,
-    )
-
-
-def load_input_data(file: Union[TextIOWrapper, str], return_pd: bool = False) -> pd.DataFrame:
-    file = file if isinstance(file, str) else file.name
-    print_err(f"Loading {file}")
-    df = read_table(file, nrows=MAX_ROWS)
-    print_err(df.head())
-    if return_pd:
-        return (df, gr.Dataframe(value=df, visible=True)), get_dropdown_options(df, str)
-    else:
-        return gr.Dataframe(value=df, visible=True), get_dropdown_options(df, str)
-    
-
-def _clean_split_input(strings: str) -> List[str]:
-    return [
-        s2.split(":")[-1].strip() 
-        for s in strings.split("\n") 
-        for s2 in s.split(",")
-    ]
-
-
-def _convert_input(
-    strings: str,
-    input_representation: str = 'smiles', 
-    output_representation: Union[Iterable[str], str] = 'smiles'
-) -> List[str]:
-    strings = _clean_split_input(strings)
-    converted = convert_string_representation(
-        strings=strings, 
-        input_representation=input_representation, 
-        output_representation=output_representation,
-    )
-    return {key: list(map(str, cast(val, to=list))) for key, val in converted.items()}
-
-
-def convert_one(
-    strings: str,
-    input_representation: str = 'smiles', 
-    output_representation: Union[Iterable[str], str] = 'smiles',
-):
-    output_representation = cast(output_representation, to=list)
-    for rep in output_representation:
-        message = f"Converting from {input_representation} to {rep}..."
-        gr.Info(message, duration=3)
-
-    df = pd.DataFrame({
-        input_representation: _clean_split_input(strings),
-    })
-
-    return convert_file(
-        df=df,
-        column=input_representation,
-        input_representation=input_representation,
-        output_representation=output_representation,
-    )
-
-
-def _prediction_loop(
-    df: pd.DataFrame,
-    predict: Union[Iterable[str], str] = 'smiles', 
-    extra_metrics: Optional[Union[Iterable[str], str]] = None
-) -> pd.DataFrame:
-    species_to_predict = cast(predict, to=list)
-    prediction_cols = []
-    if extra_metrics is None:
-        extra_metrics = []
-    else:
-        extra_metrics = cast(extra_metrics, to=list)
-    for species in species_to_predict:
-        message = f"Predicting for species: {species}"
-        print_err(message)
-        gr.Info(message, duration=3)
-        this_modelbox = MODELBOXES[species]
-        this_features = this_modelbox._input_cols
-        this_labels = this_modelbox._label_cols
-        this_prediction_input = (
-            df
-            .rename(columns={
-                "smiles": this_features[0],
-            })
-            .assign(**{label: np.nan for label in this_labels})
-        )
-        print(this_prediction_input)
-        prediction = this_modelbox.predict(
-            data=this_prediction_input,
-            features=this_features,
-            labels=this_labels,
-            aggregator="mean",
-            cache=CACHE,
-        ).with_format("numpy")["__prediction__"].flatten()
-        print(prediction)
-        this_col = f"{species}: predicted MIC (µM)"
-        df[this_col] = np.power(10., -prediction) * 1e6
-        prediction_cols.append(this_col)
-        this_col = f"{species}: predicted MIC (µg / mL)"
-        df[this_col] = np.power(10., -prediction) * 1e3 * df["mwt"]
-        prediction_cols.append(this_col)
-
-        for extra_metric in extra_metrics:
-            message = f"Calculating {extra_metric} for species: {species}"
-            print_err(message)
-            gr.Info(message, duration=10)
-            # this_modelbox._input_training_data = this_modelbox._input_training_data.remove_columns([this_modelbox._in_key])
-            this_col = f"{species}: {extra_metric}"
-            prediction_cols.append(this_col)
-            print(">>>", this_modelbox._input_training_data)
-            print(">>>", this_modelbox._input_training_data.format)
-            print(">>>", this_modelbox._in_key, this_modelbox._out_key)
-            this_extra = (
-                EXTRA_METRICS[extra_metric](
-                    this_modelbox,
-                    this_prediction_input,
-                )
-                .with_format("numpy")
-            )
-            df[this_col] = this_extra[this_extra.column_names[-1]]
-
-    return prediction_cols, df
-
-
-def predict_one(
-    strings: str,
-    input_representation: str = 'smiles', 
-    predict: Union[Iterable[str], str] = 'smiles', 
-    extra_metrics: Optional[Union[Iterable[str], str]] = None,
-    return_pd: bool = False
-):
-    prediction_df = convert_one(
-        strings=strings,
-        input_representation=input_representation,
-        output_representation=['id', 'pubchem_name', 'pubchem_id', 'smiles', 'inchikey', "mwt", "clogp"],
-    )
-    prediction_cols, prediction_df = _prediction_loop(
-        prediction_df,
-        predict=predict,
-        extra_metrics=extra_metrics,
-    )
-    df = prediction_df[
-        ['id', 'pubchem_name', 'pubchem_id'] 
-        + prediction_cols 
-        + ['smiles', 'inchikey', "mwt", "clogp"]
-    ]
-    gradio_opts = {
-        "label": "Predictions",
-        "value": df,
-        "pinned_columns": 3,
-        "visible": True,
-        "wrap": True,
-        "column_widths": [120] * 3 + [250] * (prediction_df.shape[1] - 3),
-    }
-    if return_pd:
-        return df, gr.DataFrame(**gradio_opts)
-    else:
-        return gr.DataFrame(**gradio_opts)
-
-def convert_file(
-    df: pd.DataFrame, 
-    column: str = 'smiles',
-    input_representation: str = 'smiles',
-    output_representation: Union[str, Iterable[str]] = 'smiles'
-):
-    output_representation = cast(output_representation, to=list)
-    message = f"Converting from {input_representation} to {', '.join(output_representation)}..."
-    gr.Info(message, duration=5)
-    print_err(message)
-    print_err(df.head())
-    errors, df = converter(
-        df=df,
-        column=column,
-        input_representation=input_representation,
-        output_representation=output_representation,
-    )
-    df = df[
-        output_representation +
-        [col for col in df if col not in output_representation]
-    ]
-    all_err = sum(err for key, err in errors.items())
-    message = (
-        f"Converted {df.shape[0]} molecules from "
-        f"{input_representation} to {output_representation} "
-        f"with {all_err} errors!"
-    )
-    print_err(message)
-    gr.Info(message, duration=5)
-    return df
-
-
-def predict_file(
-    df: pd.DataFrame, 
-    column: str = 'smiles',
-    input_representation: str = 'smiles',
-    predict: str = 'smiles', 
-    predict2: Optional[str] = None, 
-    extra_metrics: Optional[Union[Iterable[str], str]] = None,
-    return_pd: bool = False
-):
-    predict = cast(predict, to=list)
-    if predict2 is not None and predict2 in MODELBOXES:
-        predict += cast(predict2, to=list)
-    if extra_metrics is None:
-        extra_metrics = []
-    else:
-        extra_metrics = cast(extra_metrics, to=list)
-
-    if df.shape[0] > MAX_ROWS:
-        message = f"Truncating input to {MAX_ROWS} rows"
-        print_err(message)
-        gr.Info(message, duration=15)
-        df = df.iloc[:MAX_ROWS]
-
-    prediction_df = convert_file(
-        df,
-        column=column,
-        input_representation=input_representation,
-        output_representation=["id", "smiles", "inchikey", "mwt", "clogp"],
-    )
-    prediction_cols, prediction_df = _prediction_loop(
-        prediction_df,
-        predict=predict,
-        extra_metrics=extra_metrics,
-    )
-    left_cols = ['id', 'inchikey']
-    end_cols = ["smiles", "mwt", "clogp"] 
-    main_cols = set(
-        left_cols 
-        + end_cols
-        + [column] 
-        + prediction_cols
-    )
-    other_cols = list(set(prediction_df) - main_cols)
-    return_cols = (
-        left_cols 
-        + [column] 
-        + prediction_cols 
-        + other_cols 
-        + end_cols
-    )
-    deduplicated_cols = []
-    for col in return_cols:
-        if not col in deduplicated_cols:
-            deduplicated_cols.append(col)
-    prediction_df = prediction_df[deduplicated_cols]
-
-    plot_dropdown = get_dropdown_options(prediction_df, _type="number")
-    plot_dropdown = (plot_dropdown,) * 5
-    gradio_opts = {
-        "label": "Predictions",
-        "value": prediction_df,
-        "pinned_columns": 3,
-        "visible": True,
-        "wrap": True,
-        "column_widths": [120] * 3 + [250] * (prediction_df.shape[1] - 3),
-    }
-
-    if return_pd:
-        return ((prediction_df, gr.Dataframe(**gradio_opts)),) + (plot_dropdown,)
-    else:
-        return (gr.Dataframe(**gradio_opts),) + (plot_dropdown,)
-
-
-def draw_one(
-    df,
-    smiles_col: str = "smiles",
-    legends: Optional[Union[str, Iterable[str]]] = None
-):
-    if legends is None:
-        legends = ["inchikey", "id", "pubchem_name"]
-    else:
-        legends = []
-    message = f"Drawing {df.shape[0]} molecules..."
-    gr.Info(message, duration=2)
-    _ids = {col: df[col].tolist() for col in legends}
-    mols = cast(_x2mol(df[smiles_col], "smiles"), to=list)
-    if isinstance(mols, Mol):
-        mols = [mols]
-    return Draw.MolsToGridImage(
-        mols,
-        molsPerRow=min(5, len(mols)), 
-        subImgSize=(600, 600),
-        legends=[
-            "\n".join(
-                _x if _x is not None else "" 
-                for _x in items
-            ) for items in zip(*_ids.values())
-        ],
-    )
-
-
-def log10_if_all_positive(df, col):
-    if np.all(df[col] > 0.):
-        df[col] = np.log10(df[col])
-        title = f"log10[ {col} ]"
-    else:
-        title = col
-    return title, df
-
-
-def plot_x_vs_y(
-    df,
-    x: str,
-    y: str,
-    color: Optional[str] = None,
-):  
-    message = f"Plotting x={x}, y={y}, color={color}..."
-    gr.Info(message, duration=10)
-    print_err(df.head())
-    y_title = y
-    cols = ["id", "inchikey", "smiles", "mwt", "clogp", x, y]
-    if color is not None and color not in cols:
-        cols.append(color)
-    cols = list(set(cols))
-    x_title, df = log10_if_all_positive(df, x)
-    y_title, df = log10_if_all_positive(df, y)
-    color_title, df = log10_if_all_positive(df, color)
-
-    return gr.ScatterPlot(
-        value=df[cols],
-        x=x,
-        y=y,
-        color=color,
-        x_title=x_title,
-        y_title=y_title,
-        color_title=color_title,
-        tooltip="all",
-        visible=True,
-    )
-
-
-def plot_pred_vs_observed(
-    df,
-    species: str,
-    observed: str,
-    color: Optional[str] = None,
-):  
-    print_err(df.head())
-    xcol = f"{species}: predicted MIC (µM)"
-    ycol = observed
-    return plot_x_vs_y(
-        df,
-        x=xcol,
-        y=ycol,
-        color=color,
-    ) 
-
-
-def download_table(
-    df: pd.DataFrame
-) -> str:
-    df_hash = nm.hash(pd.util.hash_pandas_object(df).values)
-    filename = os.path.join(CACHE, "downloads", f"predicted-{df_hash}.csv")
-    if not os.path.exists(os.path.dirname(filename)):
-        os.makedirs(os.path.dirname(filename))
-    df.to_csv(filename, index=False)
-    return gr.DownloadButton(value=filename, visible=True)
-
-
-def _predict_then_draw_then_download(
-    strings: str,
-    input_representation: str = 'smiles', 
-    predict: Union[Iterable[str], str] = 'smiles', 
-    extra_metrics: Optional[Union[Iterable[str], str]] = None,
-    smiles_col: str = "smiles",
-    legends: Optional[Union[str, Iterable[str]]] = None
-):
-    df, gr_df = predict_one(
-        strings=strings,
-        input_representation=input_representation, 
-        predict=predict, 
-        extra_metrics=extra_metrics,
-        return_pd=True,
-    )
-    img = draw_one(
-        df,
-        smiles_col="smiles",
-    )
-    return gr_df, img, download_table(df)
-
-
-def _load_then_predict_then_download_then_reveal_plot(
-    file: str,
-    column: str = 'smiles',
-    input_representation: str = 'smiles',
-    predict: str = 'smiles', 
-    predict2: Optional[str] = "", 
-    extra_metrics: Optional[Union[Iterable[str], str]] = None
-):
-    (df, df_gr), col_opts = load_input_data(
-        file, 
-        return_pd=True,
-    )
-    (df, df_gr), plot_opts = predict_file(
-        df,
-        column=column,
-        input_representation=input_representation,
-        predict=predict,
-        predict2=None if predict2 == "" else predict2,
-        extra_metrics=extra_metrics,
-        return_pd=True,
-    )
-    print_err(df.head())
-    return (
-        df_gr, 
-        download_table(df),
-    ) + plot_opts
-
-
-def _initial_setup():
-
-    """Set up blocks.
-
-    """
-    print_err(f"Duvida config is {config}")
-    print_err(f"Default torch device is {DEVICE}")
-
-    line_inputs = {
-        "format": gr.Dropdown(
-            label="Input string format",
-            choices=list(_FROM_FUNCTIONS),
-            value="smiles",
-            interactive=True,
-        ),
-        "species": gr.CheckboxGroup(
-            label="Species for prediction",
-            choices=list(MODEL_REPOS),
-            value=list(MODEL_REPOS)[:1],
-            interactive=True,
-        ),
-        "extras": gr.CheckboxGroup(
-            label="Extra metrics (Doubtscore & Information Sensitivity can increase calculation time to a couple of minutes!)",
-            choices=list(EXTRA_METRICS),
-            value=list(EXTRA_METRICS)[:2],
-            interactive=True,
-        ),
-        "strings": gr.Textbox(
-            label="Input",
-            placeholder="Paste your molecule here, one per line.",
-            lines=2,
-            interactive=True,
-            submit_btn=True,
-        ),
-    }
-    output_line = gr.DataFrame(
-        label="Predictions (scroll left and right)",
-        interactive=False,
-        visible=True,
-    )
-    download_single = gr.DownloadButton(
-        label="Download predictions",
-        visible=True,
-    )
-    drawing = gr.Image(label="Chemical structures")
-
-    file_inputs = {
-        "file": gr.File(
-            label="Upload a table of chemical compounds here",
-            file_types=[".xlsx", ".csv", ".tsv", ".txt"],
-        ),
-        "column": gr.Dropdown(
-            label="Input column name",
-            choices=[],
-            allow_custom_value=True,
-            visible=True,
-            interactive=True,
-        ),
-        "format": gr.Dropdown(
-            label="Input string format",
-            choices=list(_FROM_FUNCTIONS),
-            value="smiles",
-            interactive=True,
-            visible=True,
-        ),
-        "species": [
-            gr.Dropdown(
-                label="Species 1 for prediction",
-                choices=list(MODEL_REPOS),
-                value=list(MODEL_REPOS)[0],
-                interactive=True,
-                allow_custom_value=True,
-            ),
-            gr.Dropdown(
-                label="Species 2 for prediction",
-                choices=list(MODEL_REPOS),
-                value=None,
-                interactive=True,
-                allow_custom_value=True,
-            ),
-        ],
-        "extras": gr.CheckboxGroup(
-            label="Extra metrics (Information Sensitivity can increase calculation time)",
-            choices=list(EXTRA_METRICS),
-            value=list(EXTRA_METRICS)[:2],
-            interactive=True,
-        ),
-    }
-
-    input_dataframe = gr.Dataframe(
-        label="Input data",
-        max_height=500,
-        visible=True,
-        interactive=False,
-        show_fullscreen_button=True,
-        show_search="filter",
-        max_chars=45,
-    )
-    download = gr.DownloadButton(
-        label="Download predictions",
-        visible=False,
-    )
-    plot_button = gr.Button(
-        value="Plot!",
-        visible=False,
-    )
-
-    left_plot_inputs = {
-        "observed": gr.Dropdown(
-            label="Observed column (y-axis) for left plot",
-            choices=[],
-            value=None,
-            interactive=True,
-            visible=True,
-            allow_custom_value=True,
-        ),
-        "color": gr.Dropdown(
-            label="Color for left plot",
-            choices=[],
-            value=None,
-            interactive=True,
-            visible=True,
-            allow_custom_value=True,
-        )
-    }
-
-    right_plot_inputs = {
-        "x": gr.Dropdown(
-            label="x-axis for right plot",
-            choices=[],
-            value=None,
-            interactive=True,
-            visible=True,
-            allow_custom_value=True,
-        ),
-        "y": gr.Dropdown(
-            label="y-axis for right plot",
-            choices=[],
-            value=None,
-            interactive=True,
-            visible=True,
-            allow_custom_value=True,
-        ),
-        "color": gr.Dropdown(
-            label="Color for right plot",
-            choices=[],
-            value=None,
-            interactive=True,
-            visible=True,
-            allow_custom_value=True,
-        )
-    }
-    plots = {
-        "left": gr.ScatterPlot(
-            height=500,
-            visible=False,
-        ),
-        "right": gr.ScatterPlot(
-            height=500,
-            visible=False,
-        ),
-    }
-
-    return (
-        line_inputs, 
-        output_line, 
-        download_single,
-        drawing,
-        file_inputs, 
-        input_dataframe, 
-        download,
-        plot_button,
-        left_plot_inputs, 
-        right_plot_inputs, 
-        plots,
-    )
-
-if __name__ == "__main__":
-    (
-        line_inputs, 
-        output_line, 
-        download_single,
-        drawing,
-        file_inputs, 
-        input_dataframe, 
-        download,
-        plot_button,
-        left_plot_inputs, 
-        right_plot_inputs, 
-        plots,
-    ) = _initial_setup()
-    with gr.Blocks(theme=THEME) as demo:
-        with open(HEADER_FILE, 'r') as f:
-            header_md = f.read()
-        gr.Markdown(header_md)
-
-        with gr.Tab(label="Paste one per line"):
-            examples = gr.Examples(
-                examples=[
-                    [
-                        "\n".join(eg["strings"]), 
-                        "smiles", 
-                        eg["species"], 
-                        list(EXTRA_METRICS)[:3],
-                    ] 
-                    for eg in EXAMPLES["line input examples"]
-                ],
-                example_labels=[
-                    eg["label"] for eg in EXAMPLES["line input examples"]
-                ],
-                examples_per_page=100,
-                inputs=[
-                    line_inputs["strings"], 
-                    line_inputs["format"], 
-                    line_inputs["species"],
-                    line_inputs["extras"],
-                ],
-                fn=_predict_then_draw_then_download,
-                outputs=[
-                    output_line,
-                    drawing,
-                    download_single,
-                ],
-                cache_examples=True,
-                cache_mode="eager",
-            )
-
-            for val in line_inputs.values():
-                val.render()
-            # with gr.Row():
-            output_line.render()
-            download_single.render()
-            drawing.render()
-            line_inputs["strings"].submit(
-                fn=_predict_then_draw_then_download,
-                inputs=[
-                    line_inputs["strings"], 
-                    line_inputs["format"], 
-                    line_inputs["species"],
-                    line_inputs["extras"],
-                ],
-                outputs=[
-                    output_line,
-                    drawing,
-                    download_single,
-                ],
-            )
-        with gr.Tab(f"Predict on structures from a file (max. {MAX_ROWS} rows, ≤ 2 species)"):
-            plot_dropdowns = list(itertools.chain(
-                left_plot_inputs.values(),
-                right_plot_inputs.values(), 
-            ))
-            file_examples = gr.Examples(
-                examples=[
-                    [
-                        eg["file"],
-                        eg["column"], 
-                        "smiles",
-                        eg["species"],
-                        "",
-                        list(EXTRA_METRICS)[:3],
-                    ] for eg in EXAMPLES["file examples"]
-                ],
-                example_labels=[
-                    eg["label"] for eg in EXAMPLES["file examples"]
-                ],
-                fn=_load_then_predict_then_download_then_reveal_plot,
-                inputs=[
-                    file_inputs["file"],
-                    file_inputs["column"], 
-                    file_inputs["format"], 
-                    *file_inputs["species"],
-                    file_inputs["extras"],
-                ],
-                outputs=[
-                    input_dataframe,
-                    download,
-                    *plot_dropdowns,
-                ],
-                cache_examples=True,  ## appears to cause CSV load error
-                cache_mode="eager",
-            )
-            file_inputs["file"].render()
-            with gr.Row():
-                for key in ("column", "format"):
-                    file_inputs[key].render()
-            with gr.Row():
-                for item in file_inputs["species"]:
-                    item.render()
-            file_inputs["extras"].render()
-            
-            go_button2 = gr.Button(value="Predict!")
-
-            input_dataframe.render()
-            download.render()
-            with gr.Row():
-                for val in left_plot_inputs.values():
-                    val.render()
-            with gr.Row():
-                for val in right_plot_inputs.values():
-                    val.render()
-            plot_button.render()
-
-            with gr.Row():
-                for val in plots.values():
-                    val.render()
-            
-            file_inputs["file"].upload(
-                fn=load_input_data,
-                inputs=file_inputs["file"],
-                outputs=[
-                    input_dataframe, 
-                    file_inputs["column"],
-                ],
-            )
-            go2_click_event = go_button2.click(
-                _load_then_predict_then_download_then_reveal_plot,
-                inputs=[
-                    file_inputs["file"],
-                    file_inputs["column"], 
-                    file_inputs["format"], 
-                    *file_inputs["species"],
-                    file_inputs["extras"],
-                ],
-                outputs=[
-                    input_dataframe,
-                    download,
-                    *plot_dropdowns,
-                ],
-                scroll_to_output=True,
-            ).then(
-                lambda: gr.Button(visible=True),
-                outputs=[plot_button],
-                js=True,
-            )
-
-            file_examples.load_input_event.then(
-                lambda: gr.Button(visible=True),
-                outputs=[plot_button],
-                js=True,
-            )
-
-            plot_button.click(
-                plot_pred_vs_observed,
-                inputs=[
-                    input_dataframe,
-                    file_inputs["species"][0],
-                    left_plot_inputs["observed"],
-                    left_plot_inputs["color"],
-                ],
-                outputs=[plots["left"]],
-                scroll_to_output=True,
-            ).then(
-                plot_x_vs_y,
-                inputs=[
-                    input_dataframe,
-                    right_plot_inputs["x"],
-                    right_plot_inputs["y"],
-                    right_plot_inputs["color"],
-                ],
-                outputs=[plots["right"]],
-            )
-    demo.queue()
-    demo.launch(share=True)

{example-data → data/examples}/examples.json

@@ -12,22 +12,31 @@
             ]
         },
         {
-            "label": "E. coli, K. pneumoniae, & S. aureus vs Ampicillin, Linezolid, Amoxicillin, Meropenem, Avibactam",
+            "label": "E. coli vs Ampicillin, Linezolid, Amoxicillin, Avibactam",
+            "strings": [
+                "Ampicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C",
+                "Linezolid: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F",
+                "Amoxicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C", 
+                "Avibactam: C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N"
+            ],
+            "species": [
+                "Escherichia coli"
+            ]
+        },
+        {
+            "label": "S. aureus vs Ampicillin, Linezolid, Amoxicillin, Avibactam",
             "strings": [
                 "Ampicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C",
                 "Linezolid: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F",
                 "Amoxicillin: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C", 
-                "Meropenem: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O",
                 "Avibactam: C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N"
             ],
             "species": [
-                "Escherichia coli", 
-                "Klebsiella pneumoniae",
                 "Staphylococcus aureus"
             ]
         },
         {
-            "label": "E. coli, P. aeruginosa, & S. aureus vs Gepotidacin, Murepavadin, Zosurabalpin, Plazomicin, Iboxamycin",
+            "label": "E. coli vs Gepotidacin, Murepavadin, Zosurabalpin, Plazomicin, Iboxamycin",
             "strings": [
                 "Murepavadin: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CNC5=CC=CC=C54)[C@@H](C)O)CO)C)CCN)CCN)CC6=CNC7=CC=CC=C76)CCN)CCN)CCCN)CCN",
                 "Gepotidacin: C1CC2=CC(=NC=C2OC1)CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N4C(=O)C=N6",
@@ -36,9 +45,7 @@
                 "Iboxamycin: C[C@@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)[C@@H]2[C@H]3[C@@H](C[C@@H](CCO3)CC(C)C)CN2)Cl"
             ],
             "species": [
-                "Escherichia coli", 
-                "Pseudomonas aeruginosa",
-                "Staphylococcus aureus"
+                "Escherichia coli"
             ]
         },
         {
@@ -52,17 +59,17 @@
             ]
         },
         {
-            "label": "E. coli & A. baumannii vs Trimethoprim, Sulfamethoxazole",
+            "label": "A. baumannii vs Trimethoprim, Sulfamethoxazole",
             "strings": [
                 "Trimethoprim: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N",
                 "Sulfamethoxazole: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N" 
             ],
             "species": [
-                "Escherichia coli"
+                "Acinetobacter baumannii"
             ]
         },
         {
-            "label": "E. coli, A. baumannii, & S. aureus vs Halicin, Abaucin, Compound 1 (from Wong, 2024)",
+            "label": "E. coli vs Halicin, Abaucin, Compound 1 (from Wong, 2024)",
             "strings": [
                 "Halicin: C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]",
                 "Abaucin: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F",
@@ -76,45 +83,25 @@
             ]
         },
         {
-            "label": "E. coli, P. aeruginosa & S. aureus vs Debio-1452, Debio-1452-NH3, Fabimycin",
+            "label": "A. baumannii vs Halicin, Abaucin, Compound 1 (from Wong, 2024)",
             "strings": [
-                "Debio-1452: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)CC4)N=C3",
-                "Debio-1452-NH3: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)[C@@H](C4)N)N=C3",
-                "Fabimycin: CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)[C@H](CC4)[NH3+])N=C3.[Cl-]"
-            ],
-            "species": [
-                "Escherichia coli", 
-                "Pseudomonas aeruginosa",
-                "Staphylococcus aureus"
-            ]
-        },
-        {
-            "label": "E. coli, A. baumannii, K. pneumoniae, P. aeruginosa & S. aureus vs 6NDM, 6NDM-NH3",
-            "strings": [
-                "6NDM: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4)=C12)=O",
-                "6NDM-NH3: CN1C(C=C(C)C2=CC3=C(N4C(C=C3C)=O)C(OCC4C[NH3+])=C12)=O"
+                "Halicin: C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]",
+                "Abaucin: C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F",
+                "Compound 1: ClC1=CC(Cl)=CC=C1OCC(NC2=C(C(O)=O)C=CC(Cl)=C2)=O"
             ],
             "species": [
-                "Escherichia coli", 
-                "Acinetobacter baumannii",
-                "Klebsiella pneumoniae",
-                "Pseudomonas aeruginosa",
-                "Staphylococcus aureus"
+                "Acinetobacter baumannii"
             ]
         },
         {
-            "label": "E. coli, K. pneumoniae, P. aeruginosa & S. aureus vs Teixobactin, Darobactin, Clovibactin",
+            "label": "E. coli vs Teixobactin, Darobactin, Clovibactin",
             "strings": [
                 "Teixobactin: CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@H]2CN=C(N2)N)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC3=CC=CC=C3)NC)C",
                 "Darobactin: C1[C@@H](C(=O)N[C@H](C(=O)NC2[C@@H](C3=CNC4=C3C=CC(=C4)[C@@H]([C@H](NC(=O)[C@@H](NC2=O)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)CCCN)OC6=CC=CC7=C6NC=C71)CC(=O)N)N",
                 "Clovibactin: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H]([C@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N)CC(C)C)CC(C)C"
             ],
             "species": [
-                "Escherichia coli", 
-                "Acinetobacter baumannii",
-                "Klebsiella pneumoniae",
-                "Pseudomonas aeruginosa",
-                "Staphylococcus aureus"
+                "Escherichia coli"
             ]
         },
         {
@@ -151,7 +138,7 @@
             ]
         },
         {
-            "label": "E. coli & K. pneumoniae vs CHIR-090, SCH79797, DBeQ, Tenovin-6, Pyrimethamine, Aminopterin",
+            "label": "E. coli vs CHIR-090, SCH79797, DBeQ, Tenovin-6, Pyrimethamine, Aminopterin",
             "strings": [
                 "CHIR-090: C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O",
                 "SCH79797: CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N",
@@ -161,27 +148,26 @@
                 "Aminopterin: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N"
             ],
             "species": [
-                "Escherichia coli", 
-                "Klebsiella pneumoniae"
+                "Escherichia coli"
             ]
         }
     ],
     "file examples": [
         {
             "label": "E. coli training data from Stokes J. et al., Cell (2020)",
-            "file": "example-data/stokes20-eco-1000.csv", 
+            "file": "data/examples/stokes20-eco-1000.csv", 
             "column": "SMILES", 
             "species": "Escherichia coli"
         },
         {
             "label": "A. baumannii training data from Liu G., Nature Chemical Biology (2023)",
-            "file": "example-data/liu23-abau-1000.csv", 
+            "file": "data/examples/liu23-abau-1000.csv", 
             "column": "SMILES", 
             "species": "Acinetobacter baumannii"
         },
         {
             "label": "S. aureus training data from Wong F., Nature (2024)",
-            "file": "example-data/wong24-sau-tox-1000.csv", 
+            "file": "data/examples/wong24-sau-tox-1000.csv", 
             "column": "SMILES", 
             "species": "Staphylococcus aureus"
         }

data/examples/liu23-abau-1000.csv

@@ -0,0 +1,101 @@
+id,inchikey,pubchem_name,pubchem_id,smiles,scaffold,mwt,clogp,tpsa,normalized_inhibition,SMILES,mic_method,full_strain_name
+SCB-10147435,NJDUWAXIURWWLN-UHFFFAOYSA-N,clorindione,70846.0,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,O=C1c2ccccc2C(=O)C1c1ccccc1,256.029107208,3.5028000000000024,34.14,0.085755,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10255340,OVSQVDMCBVZWGM-DTGCRPNFSA-N,hyperoside,5281643.0,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O[C@H]2CCCCO2)c(-c2ccccc2)oc2ccccc12,464.0954760799999,-0.5388999999999995,210.51,-0.0916055319999999,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10371711,IRXKKCPKACPSJV-GVDBMIGSSA-N,"n-[(2s,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]pyridine-3-carboxamide",53382641.0,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)CO1)NCc1ccncn1,383.1593541520001,-0.0075999999999993,126.33,0.107498893,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10388881,QUGNBAJYAOSMCW-UHFFFAOYSA-N,"n-(3,5-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]methanimine",2741043.0,FC(F)(F)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1,C(=N/c1ccccc1)\c1ccccc1,316.998589276,5.762800000000002,12.36,-0.044596187,FC(F)(F)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10483478,AUDUVEZVXXCJER-YOSAUDMPSA-N,"n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide",54629569.0,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,O=C(NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1)C1CCCCC1,506.2450579359999,2.491800000000002,96.38,-0.088849438,COCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10512315,RGZDBHMVHIGDEC-UHFFFAOYSA-N,"5-(1,3-benzodioxol-5-yl)-1h-tetrazole",723232.0,c1cc2c(cc1-c1nn[nH]n1)OCO2,c1cc2c(cc1-c1nn[nH]n1)OCO2,190.049075432,0.5953999999999996,72.92,0.040435683,c1cc2c(cc1-c1nn[nH]n1)OCO2,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10561155,CSHWMBLPUZIUKX-ZJZGAYNASA-N,"(3s,5s,6r,9s)-n-[6-(dimethylamino)hexyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide",23748532.0,CN(C)CCCCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1,O=C1[C@@H]2CC[C@H](c3ccccc3)N2C(=O)[C@@H]2CCCN12,500.2998703799999,1.5587000000000018,102.42,0.046705316,CN(C)CCCCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1c1cccc(OCCO)c1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10802016,ATLWFNODZSPTJE-GJPOJAMWSA-N,"2-[(3s,6ar,8s,10ar)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone",54659572.0,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2Cc2ccc3c(c2)OCO3)O1)N1CCNCC1,461.25258584,0.6887000000000019,83.94000000000001,0.044173224,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10844740,TTWYZDPBDWHJOR-ANEDODFUSA-L,"disodium;[[[(2r,3s,4r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate",16211020.0,Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+].[Na+],c1ncc2ncn(C3CCCO3)c2n1,550.9596339579999,-8.885000000000003,284.79,0.0022849999999999,Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+].[Na+],Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10847297,UKAJTZXDZSPPTQ-ZCNNSNEGSA-N,"n-[2-[(2s,5r,6r)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide",54641813.0,COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)CO1,450.247834808,0.5637000000000016,121.39,-0.005222456,COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10917687,NSMSKGXQUOLWGD-DYLHXGEVSA-N,"(2s)-2-[(4s,5r)-8-(2-cyclopropylethynyl)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54624750.0,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccc(F)cc1,O=S1(=O)NCC[C@H](CNCc2ccccc2)Oc2cc(C#CC3CC3)ccc21,500.214506756,3.4878000000000027,70.08,-0.0809524509999999,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccc(F)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10944752,KQLIECALNJASHC-RZQQEMMASA-N,"n-[[(4s,5s)-8-bromo-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide",54628150.0,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(Br)ccc2S1(=O)=O,O=C(NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1)C1CCCCC1,516.1293552559999,3.256400000000002,87.15,0.207856852,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(Br)ccc2S1(=O)=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-10965375,RVLPYMFXZAEIJO-MRVPVSSYSA-N,"ethyl (5r)-3-(1,3-dioxolan-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate",712945.0,CCOC(=O)[C@H]1CC(CC2OCCO2)=NO1,C1CC(CC2OCCO2)=NO1,229.09502258,0.4573999999999998,66.35000000000001,-0.020809494,CCOC(=O)[C@H]1CC(CC2OCCO2)=NO1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-11006341,AXKPFOAXAHJUAG-UHFFFAOYSA-N,pipamperone,4830.0,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,O=C(CCCN1CCC(N2CCCCC2)CC1)c1ccccc1,375.23220542,2.5944000000000003,66.64000000000001,0.0257249999999999,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-11128685,TYFQFVWCELRYAO-UHFFFAOYSA-N,cid 22494956,22494956.0,O=C(O)CCCCCCC(=O)O,,174.089208928,1.4962000000000002,74.6,0.0002699999999999,O=C(O)CCCCCCC(=O)O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-11337941,XCSHMSNLVXPSCE-WCIQWLHISA-N,"2-[(3r,6ar,8s,10ar)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone",54658432.0,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1,O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2C(=O)c2ccccc2)O1)N1CCOCC1,418.21038668,0.6849999999999998,88.54,-0.0711868529999999,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccccc2)O1)N1CCOCC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-11418145,ZMXZWFNWSWLMFN-UHFFFAOYSA-N,n-(3-sulfamoylphenyl)acetamide,5191950.0,CC(=O)Nc1cccc(S(N)(=O)=O)c1,c1ccccc1,214.04121318,0.2923999999999999,89.25999999999999,0.088356293,CC(=O)Nc1cccc(S(N)(=O)=O)c1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-14873350,UIUKQADPLSFRBN-NIJWRPTQSA-N,"1,2alpha-epoxydeacetoxydihydrogedunin",6708599.0,CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)C1C[C@@H](O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C3OC321,O=C1O[C@@H](c2ccoc2)C2CCC3C4C(CCC3C23OC13)CC(=O)[C@@H]1O[C@H]41,456.2148033639999,3.201100000000002,101.8,-0.1698999999999999,CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)C1C[C@@H](O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C3OC321,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-15127530,WAIPEFGNGGJMET-YUVXSKOASA-N,"2-[(3s,6as,8r,10as)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-pyrrolidin-1-ylethyl)acetamide",54659357.0,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1,O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCC1,515.185684488,1.2401000000000006,108.41,-0.079142529,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-16024511,RVJRMPQLLBUGDF-FYYRRIAOSA-N,"[(2r,3r,4s,5s,6s)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] n-(4-phenoxyphenyl)carbamate",23806099.0,CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H]1OC(=O)Nc1ccccc1-c1ccccc1,O=C(Nc1ccccc1-c1ccccc1)O[C@H]1[C@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)COC[C@H]1OC(=O)Nc1ccccc1-c1ccccc1,795.279194512,9.3282,162.91,-0.1092633389999999,CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H]1OC(=O)Nc1ccccc1-c1ccccc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-18871538,ALBVOUUIQWHTKA-YOSAUDMPSA-N,"n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyrazinecarboxamide",54618278.0,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,O=C(NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1)c1cnccn1,514.2249911880001,2.4150000000000005,112.93,0.003584482,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-19291744,LNUWTNVMRDAASE-UHFFFAOYSA-N,"ethyl 7-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate",135713758.0,CCOC(=O)c1cn2cn[nH]c2nc1=O,O=c1ccn2cn[nH]c2n1,208.059640116,-0.4056999999999999,89.35,0.053455239,CCOC(=O)c1cn2cn[nH]c2nc1=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-21086293,DPAVEUGBIKCYPH-BDWVRDEWSA-N,"5-[(3r,3'r,4's,5'r)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one",23749474.0,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12,O=C1c2ccccc2Oc2ccccc2N1c1ccc2c(c1)[C@]1(CCCO1)C(=O)N2Cc1ccccc1,622.22992697,7.475000000000008,79.31000000000002,0.134102041,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-24560700,BAPRUDZDYCKSOQ-WDSKDSINSA-N,"(2s,4s)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid",735936.0,CC(=O)N1C[C@@H](O)C[C@H]1C(=O)O,C1CCNC1,173.068807832,-0.9473,77.84,-0.1119126779999999,CC(=O)N1C[C@@H](O)C[C@H]1C(=O)O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-25897151,LTZKWMJXWMLEJP-UHFFFAOYSA-N,"([1-(4-methoxyphenyl)-2,5-dimethyl-1h-pyrrol-3-yl]methyl)amine",20983279.0,COc1ccc(-n2c(C)cc(CN)c2C)cc1,c1ccc(-n2cccc2)cc1,230.141913196,2.561440000000001,40.18,0.1215871509999999,COc1ccc(-n2c(C)cc(CN)c2C)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-27063732,XMADNOJCCWDQTP-XQKNLLDYSA-N,,,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,O=C(CCC(=O)N1CCC[C@H]1COC(=O)CCc1ccccc1)NCc1ccccc1,578.3156006959999,5.088300000000006,87.15,0.0149803069999999,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-27558503,SDGKUVSVPIIUCF-UHFFFAOYSA-N,nanofin,68843.0,CC1CCCC(C)N1,C1CCNCC1,113.12044948,1.5369,12.03,-0.0377499999999999,CC1CCCC(C)N1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-28432156,POIMGXBASHJMJR-LVQVYYBASA-N,"(3r,6as,8r,10as)-n-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54660202.0,CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1,O=C(Nc1cnoc1)N1CCCOC[C@H]2OCCC[C@@H]21,410.21653468,0.9588400000000002,126.16,-0.087604006,CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-30389512,KUTVEHNZHKAAAO-UHFFFAOYSA-N,"(1's,6's)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methylspiro(benzofuran-2(3h),1'-(2)cyclohexene)-3,4'-dione",5126442.0,COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C,O=C1C=CC2(CC1)Oc1ccccc1C2=O,338.05571588,2.7219000000000007,82.06,0.05586,COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-30776478,VRKHYMXTJQCIND-UHFFFAOYSA-N,"4-[[2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[4-[20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-butan-2-yl-17-(carboxymethyl)-14-(1h-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid",2283.0,CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,O=C(CNC(=O)CNC(=O)CNC(=O)C1CSC=N1)NCCCCC1NC(=O)CNC(=O)CNC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC1=O,1421.7489412159996,-1.6776000000000149,530.8699999999999,0.01378,CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-32661360,QKJIXQBKLPFZFO-OWCLPIDISA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2s,3s,6s)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]urea",54643779.0,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,O=C(Nc1cnoc1)N[C@H]1C=C[C@H](CC(=O)N2CCNCC2)OC1,407.216869028,0.2615400000000015,120.17,-0.0517084350000001,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-32701584,AGQTWGGXFGGEER-ZCYISJRMSA-N,"prop-2-enyl (3s,3's,4'r,6's,8'r,8'ar)-6'-[4-[2-[(3r,5r,6s,9s)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate",23728300.0,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1C[C@@]1(C(=O)Nc3ccccc31)[C@@H]2c1ccc(OCCOC(=O)[C@@H]2C[C@@H]3C(=O)N4CCC[C@H]4C(=O)N3[C@@H]2c2ccccc2)cc1,1112.270471136,6.547500000000008,190.55,0.0452878199999999,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-32859566,YZODJQFXMFEJRM-UHFFFAOYSA-N,acrisorcin,24144.0,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12,c1ccc2nc3ccccc3cc2c1.c1ccccc1,388.2150781360001,6.190800000000007,79.37,0.16471,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-34519551,YQUVCSBJEUQKSH-UHFFFAOYSA-N,protocatechuic acid,72.0,O=C(O)c1ccc(O)c(O)c1,c1ccccc1,154.026608672,0.7959999999999998,77.76,-0.1922074709999999,O=C(O)c1ccc(O)c(O)c1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-34686585,ORUZXJQMFCLFHG-GVARAGBVSA-N,,,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,,348.1896512359999,-0.934499999999999,148.68,-0.119225101,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-35975370,FKMUIFHDRNDEEA-DFICYWPVSA-N,"2-[(1r,3r,4ar,9as)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-cyclohexylacetamide",54646939.0,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2CO1)NC1CCCCC1,547.2294057839999,5.182800000000004,108.92000000000002,-0.1559876419999999,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-36159371,DCXYFEDJOCDNAF-REOHCLBHSA-N,(2s)-4-amino-2-ammonio-4-oxobutanoate,6992089.0,NC(=O)C[C@H](N)C(=O)O,,132.053492116,-1.7263000000000002,106.41,0.044542984,NC(=O)C[C@H](N)C(=O)O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-36533529,UGXKLSUPAKEXSI-GGXPGOJBSA-N,"(2r)-4-[(4s,5r)-5-[(dimethylamino)methyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol",54629601.0,C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,O=S1(=O)NCCCOc2ccccc21,410.18754306,0.7490999999999997,90.31,-0.0031384169999999,C[C@@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-37668445,AOUYWWJPLUTFAB-ZSQKBIMKSA-N,,,COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1,O=C1C=C2C(CC[C@@H]3C4CCC[C@@H]5C[C@@]23OC45)[C@H](c2ccoc2)O1,586.2414120359999,3.3964000000000008,147.8,-0.0158916689999999,COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]2(O)[C@]1(C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-38227073,LSSUJBFVEXWEEC-UHFFFAOYSA-N,3-phenylpropanehydrazide,249348.0,NNC(=O)CCc1ccccc1,c1ccccc1,164.094963004,0.6090999999999993,55.12,0.0710629059999999,NNC(=O)CCc1ccccc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-39355981,YHCIIMXUHMAIFD-VBTAUBHQSA-N,,,O=C1c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1,O=C1c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@H](c2ccccc2)N1Cc1ccccc1,514.22564282,5.565700000000005,60.85,0.084037176,O=C1c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-40191677,SWTDXMBCOHIACK-HJFYQMTDSA-N,cid 6708507,6708507.0,COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,O=C1C=C2C3C[C@H]4C(=O)CCC(C4=O)C3CCC2[C@H](c2ccoc2)O1,468.214803364,4.219900000000004,99.88,0.00829,COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-41045121,BANHLTBDTXCVOB-WCYRKSIYSA-N,"n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethenyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide",139032354.0,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1,O=C(CN1CCOCC1)NC[C@H]1CCNS(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O1,557.255956968,2.416200000000001,99.62,0.1078897159999999,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-41435039,BLQFBUSGGJWCTG-NUJGCVRESA-N,"n-[(2r,3r,6r)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide",54645024.0,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)OC1,393.237604472,-0.0974999999999974,101.74,-0.0597032079999999,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-41785329,RLKWOXOHJMZSAQ-GBESFXJTSA-N,"n-[2-[(2s,5s,6s)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide",54645328.0,O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1,O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)CO1,420.2372701239999,-0.5126999999999968,113.02,-0.2218588409999999,O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-43375785,VCMMXZQDRFWYSE-UHFFFAOYSA-N,plumbagin,10205.0,CC1=CC(=O)c2c(O)cccc2C1=O,O=C1C=CC(=O)c2ccccc21,188.047344116,1.7175,54.37,0.27154,CC1=CC(=O)c2c(O)cccc2C1=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-45941419,HBUPPCLFCIMQJL-BZSNNMDCSA-N,"n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide",54639719.0,CN1CCN(C(=O)C[C@@H]2CC[C@H](NC(=O)Cc3ccccn3)[C@H](CO)O2)CC1,O=C(Cc1ccccn1)N[C@H]1CC[C@@H](CC(=O)N2CCNCC2)OC1,390.22670543999993,-0.1870999999999969,95.0,0.042511053,CN1CCN(C(=O)C[C@@H]2CC[C@H](NC(=O)Cc3ccccn3)[C@H](CO)O2)CC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-46892958,XDLHQIAWJMBGCC-STSQHVNTSA-N,"n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-n-methylacetamide",54626458.0,COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,O=S1(=O)NCCCOc2cc(-c3ccccc3)ccc21,506.208672428,2.2356,105.61,0.025380845,COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-47699152,CFOMXGLRUGTVCI-KYTVRQNUSA-N,"n-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide",60185670.0,COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1,O=C(Cc1ccncc1)NC[C@H]1CCNC(=O)c2cc(-c3ccccc3)cnc2O1,518.2529201880001,3.073400000000001,105.09,0.011196151,COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccncc2)O3)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-48272126,DKYWVDODHFEZIM-UHFFFAOYSA-N,ketoprofen,3825.0,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,O=C(c1ccccc1)c1ccccc1,254.094294308,3.105700000000001,54.37,0.00431,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-48628276,OSYJEGYVZCLGLF-MPOKNQLQSA-N,"[(2s)-2-[[(2s)-2-[2-[[(2r)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2r)-2-[(4-fluorophenyl)methyl]hex-5-enoate",44201413.0,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1)C(C)(C)C,O=C(CCC(=O)NCCc1ccccc1)NCCOC(=O)CCc1ccccc1,594.3469008239999,5.326900000000005,104.73,0.104543987,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1)C(C)(C)C,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-49262583,WPGQEWJIWPMTIT-FMKPAKJESA-N,"n-[(2r,3r,6s)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2h-pyran-3-yl]pyridine-2-carboxamide",54643414.0,O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)OC1)c1ccccn1,361.163770836,-0.2551999999999983,100.99,-0.074680298,O=C(N[C@@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-49474939,VAJFEOKPKHIPEN-GSVOUGTGSA-N,(r)-4-methyloxazolidin-2-one,2734858.0,C[C@@H]1COC(=O)N1,O=C1NCCO1,101.047678464,0.1147,38.33,-0.035850133,C[C@@H]1COC(=O)N1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-49793851,DKUXESQMPJFFCR-JTOYRKQZSA-N,"(3s,6s,7r,8ar)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-n-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide",23747871.0,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCNC(=O)CS)[C@@H](c3ccc(O)cc3)N2C1=O,O=C1NCC(=O)N2[C@@H]1CC[C@H]2c1ccccc1,561.262104968,0.7877000000000023,156.94,-0.027284155,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCNC(=O)CS)[C@@H](c3ccc(O)cc3)N2C1=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-50315105,YVPYQUNUQOZFHG-UHFFFAOYSA-N,diatrizoate,2140.0,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,c1ccccc1,613.769650768,3.1154,95.5,0.08874,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-51809892,HRLIYPIUNLRQHA-UHFFFAOYSA-N,4-((2-carbamoylphenyl)amino)-4-oxobutanoic acid,264307.0,NC(=O)c1ccccc1NC(=O)CCC(=O)O,c1ccccc1,236.079706864,0.5888,109.49,-0.2189032339999999,NC(=O)c1ccccc1NC(=O)CCC(=O)O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-53237574,ZRBZCINSHPMATE-LWYYNNOASA-N,"(3s,6as,8s,10as)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-n-propyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide",54658381.0,CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21,O=C(C[C@@H]1CC[C@@H]2NCCCOC[C@H]2O1)NCCCN1CCOCC1,456.294785,-0.0560999999999962,112.60000000000002,-0.1929128280000001,CCCNC(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@@H]21,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-53558607,OKBVVJOGVLARMR-UHFFFAOYSA-N,"7-(2-(2-amino-1,3-thiazol-4-yl)((carboxymethoxy)imino)acetamido)-3-ethenyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid",2675.0,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)C2SC1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,453.04128982,-0.5447999999999991,184.51,0.1155199999999999,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)C2SC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-54618278,MUXFZBHBYYYLTH-UHFFFAOYSA-N,zaltoprofen,5720.0,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,O=C1Cc2ccccc2Sc2ccccc21,298.066365308,3.764700000000002,54.37,-0.0497050000000001,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-55375726,CRKGMGQUHDNAPB-UHFFFAOYSA-N,sulconazole nitrate,65495.0,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,c1ccc(CSC(Cn2ccnc2)c2ccccc2)cc1,458.997795412,6.170300000000004,81.19,-0.2553000000000001,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-55916372,WRYGCQUVRYTJFJ-GPXOXTDOSA-N,"n-[(2r,3r,6r)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide",54642236.0,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)CO1)N1CCC(Cc2ccccc2)CC1,504.209421376,2.883900000000001,95.94,0.1193057779999999,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-56374342,WPKBSPYSDWCUOQ-UHFFFAOYSA-N,1-(diaminomethylidene)-2-(4-ethylphenyl)guanidine,2725595.0,CCc1ccc(NC(=N)N=C(N)N)cc1,c1ccccc1,205.13274548,0.8690699999999999,100.28,0.013072152,CCc1ccc(NC(=N)N=C(N)N)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-56435706,FGHNHLWVAFSWCM-JFZTYIJKSA-N,"n-benzyl-n-(2-hydroxyethyl)-2-[(2's,3s,3'r,4's)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide",23728289.0,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@@H]2C)cc1,O=C(C[C@@H]1O[C@]2(C[C@H]1[SiH2]c1ccccc1)C(=O)N(Cc1cccc(N3CCCCC3=O)c1)c1ccccc12)NCc1ccccc1,745.354712882,6.386100000000006,99.61999999999998,-0.1408575469999999,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@@H]2C)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-56887524,PRSMZMZEKPUCPK-OHUGHZGNSA-N,"n-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclobutanecarboxamide",54629181.0,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1,O=C(NC[C@@H]1CCNS(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O1)C1CCC1,511.214092156,2.5085000000000006,100.04,0.057960298,C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)C1CCC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-57174476,KJIWCKSQHHNTTL-HPCBLLCTSA-N,"(2s)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one",38345959.0,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O[C@@]1(O)Cc1ccc(O)cc1,O=C1c2c(cccc2O[C@H]2CCCCO2)OC1Cc1ccccc1,450.116211524,-1.2171000000000003,186.37,-0.0530977939999999,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O[C@@]1(O)Cc1ccc(O)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-58364310,QDBHDTVABPFXGM-SKWRMQMOSA-N,"2-[(3r,6ar,8s,10ar)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-piperidin-1-ylethyl)acetamide",60183956.0,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1,529.201334552,1.6302000000000003,108.41,-0.01230836,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-59501445,VMZHRYOGDIMFNZ-UHFFFAOYSA-N,"n-(2-(5-benzyl-4-oxo-4,5-dihydro-1h-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-4-(morpholinosulfonyl)benzamide",41232045.0,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,522.168538932,1.0921999999999998,128.42,-0.0842393079999999,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-62912568,RHBGITBPARBDPH-UHFFFAOYSA-N,"5-(1,3-benzodioxol-5-yl)-2,4-pentadienoic acid",94305.0,O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,218.0579088,2.0693,55.760000000000005,-0.1100499999999999,O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-64981596,DGLVJRIZJHOXLW-JEDNCBNOSA-M,theanine potassium,23722663.0,CCNC(=O)CC[C@H](N)C(=O)[O-].[K+],,212.056323956,-5.016099999999998,95.25,-0.0024049999999999,CCNC(=O)CC[C@H](N)C(=O)[O-].[K+],Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-68788520,INOAIBAAQYWPCB-OKZBNKHCSA-N,"n-[(2s,3s,6s)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide",54639863.0,O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,O=C(N[C@H]1CC[C@@H](CCn2cc(C3CCCC3)nn2)OC1)C1CCOCC1,422.2529201879999,0.8810999999999991,118.73000000000002,0.021798753,O=C(N[C@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-69119183,FAIIFDPAEUKBEP-UHFFFAOYSA-N,nilvadipine,4494.0,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,C1=CC(c2ccccc2)C=CN1,385.127385328,2.4578800000000003,131.56,-0.2122999999999999,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-71680801,SNQQJEJPJMXYTR-UHFFFAOYSA-N,"dimethyl pyridine-2,6-carboxylate",79549.0,COC(=O)c1cccc(C(=O)OC)n1,c1ccncc1,195.053157768,0.6547999999999999,65.49000000000001,-0.0042273989999999,COC(=O)c1cccc(C(=O)OC)n1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-71708071,MHPLBFVYJVGKFF-UHFFFAOYSA-N,"1,3-benzothiazol-2-yl 4-chlorobenzyl sulfide",752038.0,Clc1ccc(CSc2nc3ccccc3s2)cc1,c1ccc(CSc2nc3ccccc3s2)cc1,290.994319,5.242000000000003,12.89,-0.1233419549999998,Clc1ccc(CSc2nc3ccccc3s2)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-74070357,AKUJBENLRBOFTD-DKNQJTFPSA-N,pharmakon1600-01505723,45006158.0,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,434.210466932,2.466500000000001,100.90000000000002,0.10528,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-75020564,NLYNIRQVMRLPIQ-UCHVITTHSA-N,"(1s,4s,5r,8s,9r,12r,13r)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane",9796807.0,CCOC1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,C1C[C@@H]2CCC3OO[C@@]24[C@@H](C1)CCO[C@@H]4O3,312.193673996,3.230900000000002,46.150000000000006,-0.2249000000000001,CCOC1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-76430957,FCMLWBBLOASUSO-UHFFFAOYSA-N,tert-butyl 3-oxopiperazine-1-carboxylate,3157178.0,CC(C)(C)OC(=O)N1CCNC(=O)C1,O=C1CNCCN1,200.116092372,0.3533,58.64,0.0287818069999999,CC(C)(C)OC(=O)N1CCNC(=O)C1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-77662201,IBORDEOOLDHHIL-KAYWLYCHSA-N,[(1r)-1-[1-[(1r)-1-phenylethyl]triazol-4-yl]ethoxy]-di(propan-2-yl)-[2-tri(propan-2-yl)silylethynyl]silane,23806226.0,CC(C)[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(O[C@H](C)c1cn([C@H](C)c2ccccc2)nn1)C(C)C,c1ccc(Cn2ccnn2)cc1,511.3414162480001,8.491100000000007,39.94,0.0987531109999999,CC(C)[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(O[C@H](C)c1cn([C@H](C)c2ccccc2)nn1)C(C)C,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-79193814,YQZBAXDVDZTKEQ-UHFFFAOYSA-N,"4-(2-chlorodibenzo[b,f][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium 3-carcoxypropanoate",139061676.0,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O,c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1O2,445.1404485479999,3.707200000000002,102.67,-0.1527499999999999,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-80047111,ANJTVLIZGCUXLD-DTWKUNHWSA-N,cytisine,10235.0,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,190.110613068,0.5549999999999999,34.03,-0.1607988869999999,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-81560682,UHDGCWIWMRVCDJ-STUHELBRSA-N,"2(1h)-pyrimidinone, 4-amino-1-arabinofuranosyl-",114682.0,Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,O=c1ncccn1C1CCCO1,243.085520516,-2.563,130.82999999999998,-0.09375,Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-81672074,QMKXNPKBXXPBLD-RLLQIKCJSA-N,"n-[2-[(2r,5r,6r)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide",54642175.0,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)CO1,471.203921396,-0.2794999999999963,126.43,-0.093681729,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-82645483,AIQLLWNLSCBXRE-UHFFFAOYSA-N,"1-ethoxy-4-methoxyquinoxaline-2,3-dione",710933.0,CCOn1c(=O)c(=O)n(OC)c2ccccc21,O=c1[nH]c2ccccc2[nH]c1=O,236.079706864,-0.3298999999999994,62.46,-0.03310944,CCOn1c(=O)c(=O)n(OC)c2ccccc21,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-83351554,CIIKHUUSTDHMQG-GOSISDBHSA-N,"(1r)-n-(4-chlorophenyl)-6-methyl-2,3,4,9-tetrahydro-1h-carbazol-1-amine",92243442.0,Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3Nc1ccc(Cl)cc1,c1ccc(N[C@@H]2CCCc3c2[nH]c2ccccc32)cc1,310.123676288,5.619220000000003,27.82,-0.033701725,Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3Nc1ccc(Cl)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-83611884,FTOAOBMCPZCFFF-UHFFFAOYSA-N,barbital,2294.0,CCC1(CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,184.084792244,0.1587999999999999,75.27000000000001,0.083285,CCC1(CC)C(=O)NC(=O)NC1=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-84194576,QMKXNPKBXXPBLD-HOJAQTOUSA-N,"n-[2-[(2r,5s,6r)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide",54642173.0,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CO1,471.203921396,-0.2794999999999963,126.43,-0.0522254689999999,COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-84271971,UPNXSRPOUHAKIC-RGOKHQFPSA-N,"2-[(3r,6ar,8s,10ar)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid",54658486.0,O=C(O)C[C@@H]1CC[C@H]2NC[C@@H](O)COC[C@@H]2O1,C1CN[C@@H]2CCCO[C@H]2COC1,245.126322708,-0.641999999999999,88.02000000000001,0.05723663,O=C(O)C[C@@H]1CC[C@H]2NC[C@@H](O)COC[C@@H]2O1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-85734430,SQPMAWGSXVYETA-VBTAUBHQSA-N,"(3s,4s)-2-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-ylspiro[3h-isoquinoline-4,3'-4h-quinoline]-1,2'-dione",23806134.0,CC(C)N1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1Cl)[C@H]2c1ccc(CO)cc1,O=C1c2ccccc2[C@@]2(Cc3ccccc3NC2=O)[C@H](c2ccccc2)N1Cc1ccccc1,550.2023205319999,6.465100000000008,60.85000000000001,0.094796257,CC(C)N1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1Cl)[C@H]2c1ccc(CO)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-86793897,BYFMCKSPFYVMOU-UHFFFAOYSA-N,bendazac,2313.0,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,c1ccc(Cn2ncc3ccccc32)cc1,282.100442308,2.548,64.35,0.06261,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-89123512,SUPPGHRYZFAMEH-LLVKDONJSA-N,"1-[(4ar)-4a-hydroxy-3-sulfanylidene-2,4-dihydro-[1,2,4]triazino[5,6-b]indol-5-yl]ethanone",699108.0,CC(=O)N1c2ccccc2C2=NNC(=S)N[C@]21O,S=C1NN=C2c3ccccc3NC2N1,262.05244656,-0.1189999999999998,76.96000000000001,-0.004950537,CC(=O)N1c2ccccc2C2=NNC(=S)N[C@]21O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-90527965,SKYZYDSNJIOXRL-UHFFFAOYSA-N,(r)-apomorphine-d4 hydrochloride,5702010.0,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl,c1ccc2c(c1)CC1NCCc3cccc-2c31,303.102606496,3.271700000000003,43.7,0.1139949999999999,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-90826761,RERZNCLIYCABFS-UHFFFAOYSA-N,harmaline,3564.0,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,C1=NCCc2c1[nH]c1ccccc21,214.110613068,2.5416000000000007,37.38,0.1955099999999999,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-93056880,DDNCQMVWWZOMLN-IRLDBZIGSA-N,vinpocetine,443955.0,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,C1=Cn2c3c(c4ccccc42)CCN2CCCC1[C@@H]32,350.199428072,4.148300000000003,34.47,-0.0598,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-93355811,GZSVWGYMFGXFHT-FFZOFVMBSA-N,"2-chloro-n-[(2s,3s,6s)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzenesulfonamide",54644153.0,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)cc1,O=S(=O)(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CO1)c1ccccc1,502.0999062639999,2.2038199999999994,121.8,0.106906558,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-93398612,KKMDXYRRDMKCFC-MGPQQGTHSA-N,"n-[(2s,3r,6r)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide",54644404.0,CCNC(=O)C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,O=C(N[C@@H]1CCCOC1)C1CCOCC1,328.199821996,-0.036099999999999,96.89,-0.075736685,CCNC(=O)C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-93423883,BEOVBLPXVFICSP-UHFFFAOYSA-N,4-chloro-6-methoxyquinoline,228348.0,COc1ccc2nccc(Cl)c2c1,c1ccc2ncccc2c1,193.029441556,2.8968000000000016,22.12,-0.069964809,COc1ccc2nccc(Cl)c2c1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-95184380,DCTYCHGTVCJQMT-BVALORAHSA-N,,,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)c1ccc(C(=O)NO)cc1,c1ccccc1,341.12229994800003,-2.015299999999999,171.70999999999998,-0.0874309150000001,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)c1ccc(C(=O)NO)cc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-95407070,OLEOCPWWWIUKOR-UHFFFAOYSA-N,"2-[[5-[(2,4-dioxo-1h-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide",4164921.0,NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1,O=c1cc(Cc2nncn2-c2ccccc2)[nH]c(=O)[nH]1,358.08480930800005,-0.1878999999999999,139.51999999999998,-0.055780627,NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-97859466,TUFBGBBCOSPNIK-UZINWLIJSA-N,"3-(3-fluorophenyl)-1-[[(4s,5r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea",46903439.0,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O,O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(C#CC3CCCC3)cc2O1)Nc1ccccc1,573.230885092,3.4148000000000014,119.41,0.267386004,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc(F)c2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-98009368,UFPGTWMRZCUHBI-BERHBOFZSA-N,"1-[[(4s,5r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea",54618189.0,COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1,O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(C#CC3CCCC3)cc2O1)Nc1ccccc1,585.2508715879999,3.2843000000000018,128.64,-0.1239983339999999,COc1cccc(NC(=O)N(C)C[C@@H]2Oc3cc(C#CC4(O)CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1,Broth microdilution,Acinetobacter baumannii ATCC 17978
+SCB-98341175,DIPHAYFGEXJQOT-DWNAWVCDSA-N,"3-[(3r,3'r,4's,6'r,8's,8'as)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynylurea",6729575.0,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCN(c3ncccn3)CC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1,832.3332957480001,3.4873000000000043,192.54999999999995,-0.3471961329999999,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCN(c3ncccn3)CC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,Broth microdilution,Acinetobacter baumannii ATCC 17978

data/examples/stokes20-eco-1000.csv

@@ -0,0 +1,101 @@
+id,inchikey,pubchem_name,pubchem_id,smiles,scaffold,mwt,clogp,tpsa,normalized_inhibition,SMILES,mic_method,full_strain_name
+SCB-10022076,YPHMISFOHDHNIV-UHFFFAOYSA-N,"4-(2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)-2,6-piperidinedione",2900.0,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,O=C1CC(CCC2CCCCC2=O)CC(=O)N1,281.162708216,1.0415,83.47,0.793965,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,Broth microdilution,Escherichia coli K-12
+SCB-10033206,JYJTVFIEFKZWCJ-UHFFFAOYSA-N,nadifloxacin,4410.0,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,O=c1ccn2c3c(c(N4CCCCC4)ccc13)CCC2,360.148535372,2.3071,82.77000000000001,0.9516185,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,Broth microdilution,Escherichia coli K-12
+SCB-10172814,MFYSYFVPBJMHGN-UHFFFAOYSA-N,cortisone-[2h7],521440.0,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1,360.1936739959999,1.9898,91.67,-0.02705,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,Broth microdilution,Escherichia coli K-12
+SCB-10213451,ZAFYATHCZYHLPB-UHFFFAOYSA-N,zolpidem,5732.0,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,c1ccc(-c2cn3ccccc3n2)cc1,307.168462292,3.2488400000000013,37.61000000000001,0.1643949999999999,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,Broth microdilution,Escherichia coli K-12
+SCB-10236515,HSHNITRMYYLLCV-UHFFFAOYSA-N,4-methylumbelliferone,5280567.0,Cc1cc(=O)oc2cc(O)ccc12,O=c1ccc2ccccc2o1,176.047344116,1.80702,50.44,0.099755,Cc1cc(=O)oc2cc(O)ccc12,Broth microdilution,Escherichia coli K-12
+SCB-10290301,AEOCXXJPGCBFJA-UHFFFAOYSA-N,ethionamide,2761171.0,CCc1cc(C(N)=S)ccn1,c1ccncc1,166.05646932,1.2782,38.91,0.0200799999999999,CCc1cc(C(N)=S)ccn1,Broth microdilution,Escherichia coli K-12
+SCB-10328898,JXBBWYGMTNAYNM-UHFFFAOYSA-N,n-benzyl-n-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline;hydron;chloride,44140621.0,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1,402.24379142,5.252000000000007,15.71,-0.0050499999999999,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,Broth microdilution,Escherichia coli K-12
+SCB-10464395,RIKMMFOAQPJVMX-UHFFFAOYSA-N,4-methylpyrazole,3406.0,Cc1cn[nH]c1,c1cn[nH]c1,82.053098192,0.7181199999999999,28.68,-0.03255,Cc1cn[nH]c1,Broth microdilution,Escherichia coli K-12
+SCB-10758343,DNTGGZPQPQTDQF-UHFFFAOYSA-N,crotamiton,2883.0,CC=CC(=O)N(CC)c1ccccc1C,c1ccccc1,203.131014164,2.9240200000000014,20.31,-0.050335,CC=CC(=O)N(CC)c1ccccc1C,Broth microdilution,Escherichia coli K-12
+SCB-10764059,WIIZWVCIJKGZOK-UHFFFAOYSA-N,"2,2-dichloro-n-(1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl)acetamide",298.0,O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,c1ccccc1,322.01232684400003,0.9089999999999998,112.70000000000002,0.9571795,O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,Broth microdilution,Escherichia coli K-12
+SCB-10859329,JFZGBMJPJZDNNT-UHFFFAOYSA-N,benurestat,38000.0,O=C(CNC(=O)c1ccc(Cl)cc1)NO,c1ccccc1,228.030169828,0.5751999999999999,78.43,0.02009,O=C(CNC(=O)c1ccc(Cl)cc1)NO,Broth microdilution,Escherichia coli K-12
+SCB-10914236,BGEBZHIAGXMEMV-UHFFFAOYSA-N,bergapten,2355.0,COc1c2ccoc2cc2oc(=O)ccc12,O=c1ccc2cc3ccoc3cc2o1,216.042258736,2.5478000000000005,52.580000000000005,-0.1147,COc1c2ccoc2cc2oc(=O)ccc12,Broth microdilution,Escherichia coli K-12
+SCB-10962854,QFRUZVNPYYYLAN-UHFFFAOYSA-N,"methyl 2-[13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate",3685255.0,C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C,C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CCCCC12,472.2461034919999,4.354100000000003,95.2,-0.0272749999999999,C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C,Broth microdilution,Escherichia coli K-12
+SCB-10993587,RUVINXPYWBROJD-UHFFFAOYSA-N,1-methoxy-4-prop-1-enylbenzene,7703.0,CC=Cc1ccc(OC)cc1,c1ccccc1,148.088815004,2.728300000000001,9.23,-0.09355,CC=Cc1ccc(OC)cc1,Broth microdilution,Escherichia coli K-12
+SCB-11398298,RGCKGOZRHPZPFP-UHFFFAOYSA-N,alizarin,6293.0,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,O=C1c2ccccc2C(=O)c2ccccc21,240.042258736,1.8732000000000009,74.60000000000001,-0.1427,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,Broth microdilution,Escherichia coli K-12
+SCB-11572210,FPZLLRFZJZRHSY-UHFFFAOYSA-N,,,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O,O=C1C2=CC3C(=O)C=CCC3CC2Cc2ccccc21,585.2798632079999,0.5132000000000028,205.76,-0.05525,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O,Broth microdilution,Escherichia coli K-12
+SCB-12321117,QQRSPHJOOXUALR-UHFFFAOYSA-N,apiole,10659.0,C=CCc1cc(OC)c2c(c1OC)OCO2,c1ccc2c(c1)OCO2,222.089208928,2.161,36.92,0.01026,C=CCc1cc(OC)c2c(c1OC)OCO2,Broth microdilution,Escherichia coli K-12
+SCB-13720081,OHXPGWPVLFPUSM-UHFFFAOYSA-N,"3,7,12-trioxocholan-24-oic acid",2975.0,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,O=C1CCC2C(C1)CC(=O)C1C3CCCC3C(=O)CC21,402.240624188,4.073300000000003,88.50999999999999,-0.07,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,Broth microdilution,Escherichia coli K-12
+SCB-14211124,PPKXEPBICJTCRU-UHFFFAOYSA-N,[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium chloride,45371471.0,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl,c1ccc(C2CCCCC2)cc1,299.165206752,3.0564000000000022,32.7,-0.0255449999999999,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl,Broth microdilution,Escherichia coli K-12
+SCB-16857926,FWLKKPKZQYVAFR-UHFFFAOYSA-N,kb 2413; kg 2413; ly 188695; rapimine,441330.0,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O,c1ccc2[nH]c(N3CCCNCC3)nc2c1,534.2325786679999,1.6383000000000016,182.73,-0.1071999999999999,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O,Broth microdilution,Escherichia coli K-12
+SCB-19666438,QGXBDMJGAMFCBF-UHFFFAOYSA-N,3-epiandrosterone,225.0,CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,O=C1CCC2C1CCC1C3CCCCC3CCC21,290.2245802,3.959100000000003,37.3,-0.0165999999999999,CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,Broth microdilution,Escherichia coli K-12
+SCB-22938689,UPUDVKWQBVIKBG-UHFFFAOYSA-N,"1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;hydron;chloride",118797690.0,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl,c1ccc(Cc2nccc3ccccc23)cc1,431.18633612,5.842200000000006,49.81,0.238885,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl,Broth microdilution,Escherichia coli K-12
+SCB-25715442,UIUKQADPLSFRBN-UHFFFAOYSA-N,"1-(3-furyl)-5-hydroxy-4b,7,7,9b,11a-pentamethyldodecahydrooxireno[2,3-d]oxireno[2',3':7,8]naphtho[2,1-f]isochromene-3,8(3ah,4bh)-dione",628811.0,CC1(C)C(=O)C2OC2C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,O=C1CC2CCC3C(CCC4C(c5ccoc5)OC(=O)C5OC543)C2C2OC12,456.2148033639999,3.201100000000002,101.8,-0.10545,CC1(C)C(=O)C2OC2C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,Broth microdilution,Escherichia coli K-12
+SCB-26454321,OFPXSFXSNFPTHF-UHFFFAOYSA-N,oxaprozin,4614.0,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,c1ccc(-c2ncoc2-c2ccccc2)cc1,293.10519334,4.025800000000003,63.33,-0.1588499999999999,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,Broth microdilution,Escherichia coli K-12
+SCB-27311553,SWTDXMBCOHIACK-UHFFFAOYSA-N,"7,11-methano-2h-cycloocta[f][2]benzopyran-8-aceticacid,4-(3-furanyl)-4,4a,5,6,6a,7,8,9,10,11,12,12a-dodecahydro-4a,7,9,9-tetramethyl-2,10,13-trioxo-,methyl ester, (4r,4ar,7s,8s,11s)-",5194782.0,COC(=O)CC1C(C)(C)C(=O)C2CC3C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,O=C1C=C2C(CCC3C4CCC(=O)C(CC23)C4=O)C(c2ccoc2)O1,468.214803364,4.219900000000004,99.88,-0.0747500000000001,COC(=O)CC1C(C)(C)C(=O)C2CC3C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,Broth microdilution,Escherichia coli K-12
+SCB-29079421,PWAUCHMQEXVFJR-UHFFFAOYSA-N,cefpiramide acid; cefpiramide,2642.0,Cc1cc(O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)cn1,O=C(NC(C(=O)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12)c1ccccc1)c1cccnc1,612.1209371080001,0.3267200000000013,212.76,0.958428,Cc1cc(O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)cn1,Broth microdilution,Escherichia coli K-12
+SCB-30143097,AZZMGZXNTDTSME-UHFFFAOYSA-M,"sodium (6r,7r)-3-[(acetyloxy)methyl]-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate",44134618.0,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1.[Na+],N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,477.0388841320001,-4.953199999999996,176.34000000000003,0.9571815,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1.[Na+],Broth microdilution,Escherichia coli K-12
+SCB-30536183,GDLBFKVLRPITMI-UHFFFAOYSA-N,diazoxide,3019.0,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,O=S1(=O)NC=Nc2ccccc21,229.991676144,1.6818,58.53,-0.03285,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,Broth microdilution,Escherichia coli K-12
+SCB-32753893,AAASNKNLMQBKFV-UHFFFAOYSA-N,"quercetin 5,7,3',4'-tetramethyl ether",97142.0,COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,O=c1cc(-c2ccccc2)oc2ccccc12,358.105252916,3.200000000000001,87.36000000000001,0.06842,COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,Broth microdilution,Escherichia coli K-12
+SCB-34096931,QLNWXBAGRTUKKI-UHFFFAOYSA-N,3-hydroxyacetanilide,12124.0,CC(=O)Nc1cccc(O)c1,c1ccccc1,151.063328528,1.3505999999999998,49.33,-0.0818000000000001,CC(=O)Nc1cccc(O)c1,Broth microdilution,Escherichia coli K-12
+SCB-34481213,XQFRJNBWHJMXHO-UHFFFAOYSA-N,"1-(4-hydroxy-5-hydroxymethyltetrahydrofuran-2-yl)-5-iodo-1h-pyrimidine-2,4-dione",3687.0,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,O=c1ccn(C2CCCO2)c(=O)[nH]1,353.97126945200006,-1.2181000000000002,104.55,-0.0587999999999999,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,Broth microdilution,Escherichia coli K-12
+SCB-35214314,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,hydroquinone,785.0,Oc1ccc(O)cc1,c1ccccc1,110.036779432,1.0978,40.46,-0.1403499999999999,Oc1ccc(O)cc1,Broth microdilution,Escherichia coli K-12
+SCB-35790632,WOLHOYHSEKDWQH-UHFFFAOYSA-N,adamantan-1-amine;hydron;chloride,19031614.0,Cl.NC12CC3CC(CC(C3)C1)C2,C1C2CC3CC1CC(C2)C3,187.112777256,2.3357,26.02,-0.11775,Cl.NC12CC3CC(CC(C3)C1)C2,Broth microdilution,Escherichia coli K-12
+SCB-35886842,BFUCTROUWLSVBH-UHFFFAOYSA-N,"methyl 2-[2-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1ah-oxireno[2,3-d]isochromen-7-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate",4425075.0,C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CCC2(C)C(c3ccoc3)OC(=O)C3OC132,C=C1C(C2C=CC(=O)CC2)CCC2C(c3ccoc3)OC(=O)C3OC132,468.2148033639999,4.338300000000004,95.34,-0.06915,C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CCC2(C)C(c3ccoc3)OC(=O)C3OC132,Broth microdilution,Escherichia coli K-12
+SCB-35947982,PUCXJHNDMYZOHG-UHFFFAOYSA-N,4-methyl-1h-pyrazol-2-ium chloride,163355434.0,Cc1cn[nH]c1.Cl,c1cn[nH]c1,118.029775904,1.1399199999999998,28.68,-0.00834,Cc1cn[nH]c1.Cl,Broth microdilution,Escherichia coli K-12
+SCB-37378412,IWVTXAGTHUECPN-UHFFFAOYSA-N,"1-ethoxycarbonyloxyethyl 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride",6419451.0,CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C.Cl,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,501.133648916,1.717600000000001,137.26000000000002,0.948869,CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C.Cl,Broth microdilution,Escherichia coli K-12
+SCB-37644530,OGJPXUAPXNRGGI-UHFFFAOYSA-N,cid 6919051,6919051.0,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,O=c1cc[nH]c2cc(N3CCNCC3)ccc12,319.133219656,1.2683,74.57000000000001,0.9543985,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,Broth microdilution,Escherichia coli K-12
+SCB-38177867,ZXHLDNILIVGKPC-UHFFFAOYSA-N,"7-(3-furyl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadeca-13,18-diene-5,15-dione",4376929.0,CC1(C)C(=O)C=CC2(C)C1C=CC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC312,O=C1C=CC2C(C=CC3C2CCC2C(c4ccoc4)OC(=O)C4OC432)C1,422.2093240599999,4.795100000000004,69.03999999999999,-0.159,CC1(C)C(=O)C=CC2(C)C1C=CC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC312,Broth microdilution,Escherichia coli K-12
+SCB-39862400,PCHPORCSPXIHLZ-UHFFFAOYSA-N,"2-(diphenylmethoxy)-n,n-dimethylethanaminium chloride",43833360.0,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl,c1ccc(Cc2ccccc2)cc1,291.138992004,3.776000000000004,12.47,-0.1230500000000001,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl,Broth microdilution,Escherichia coli K-12
+SCB-40282268,WDGFFVCWBZVLCE-UHFFFAOYSA-N,purpurogallin,135403797.0,O=c1c(O)cccc2cc(O)c(O)c(O)c12,O=c1ccccc2ccccc12,220.037173356,1.0223999999999998,97.99,0.0968449999999999,O=c1c(O)cccc2cc(O)c(O)c(O)c12,Broth microdilution,Escherichia coli K-12
+SCB-41261402,LCNBIHVSOPXFMR-UHFFFAOYSA-N,"n'-(3-aminopropyl)butane-1,4-diamine;hydron;trichloride",74764047.0,Cl.Cl.Cl.NCCCCNCCCN,,253.087930744,0.9291,64.07,0.0681749999999999,Cl.Cl.Cl.NCCCCNCCCN,Broth microdilution,Escherichia coli K-12
+SCB-43407199,KVWWIYGFBYDJQC-UHFFFAOYSA-N,hedione,102861.0,CCCCCC1C(=O)CCC1CC(=O)OC,O=C1CCCC1,226.156894564,2.725100000000001,43.370000000000005,-0.1859999999999999,CCCCCC1C(=O)CCC1CC(=O)OC,Broth microdilution,Escherichia coli K-12
+SCB-43738261,GLVAUDGFNGKCSF-UHFFFAOYSA-N,6-mercaptopurine,667490.0,S=c1[nH]cnc2nc[nH]c12,S=c1[nH]cnc2nc[nH]c12,152.015667128,1.0154899999999998,57.36,0.17776,S=c1[nH]cnc2nc[nH]c12,Broth microdilution,Escherichia coli K-12
+SCB-44091864,QELUYTUMUWHWMC-UHFFFAOYSA-N,mci-186,4021.0,CC1=NN(c2ccccc2)C(=O)C1,O=C1CC=NN1c1ccccc1,174.07931294,1.7992,32.67,0.07121,CC1=NN(c2ccccc2)C(=O)C1,Broth microdilution,Escherichia coli K-12
+SCB-44748513,MWOOGOJBHIARFG-UHFFFAOYSA-N,vanillin,1183.0,COc1cc(C=O)ccc1O,c1ccccc1,152.047344116,1.2132999999999998,46.53,0.017795,COc1cc(C=O)ccc1O,Broth microdilution,Escherichia coli K-12
+SCB-44861161,HVRLZEKDTUEKQH-UHFFFAOYSA-N,2-[11-[3-(dimethylamino)propylidene]-6h-benzo[c][1]benzoxepin-2-yl]acetic acid;hydron;chloride,77279565.0,CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21.Cl,C=C1c2ccccc2COc2ccccc21,373.144471308,4.011300000000004,49.77,0.955827,CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21.Cl,Broth microdilution,Escherichia coli K-12
+SCB-45531154,IAFBOKYTDSDNHV-UHFFFAOYSA-N,"5,7-dimethoxyflavanone",378567.0,COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2=O,O=C1CC(c2ccccc2)Oc2ccccc21,284.104858992,3.410300000000002,44.760000000000005,0.1884,COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2=O,Broth microdilution,Escherichia coli K-12
+SCB-45659966,VGLGVJVUHYTIIU-UHFFFAOYSA-N,althiazide,2122.0,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,O=S1(=O)NCNc2ccccc21,382.983496608,0.9365,118.36,-0.0839499999999999,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,Broth microdilution,Escherichia coli K-12
+SCB-47057150,XQSPYNMVSIKCOC-UHFFFAOYSA-N,racivir,9837769.0,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,O=c1ncccn1C1CSCO1,247.0426904,-0.4550000000000003,90.37,-0.0636499999999999,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,Broth microdilution,Escherichia coli K-12
+SCB-49143709,KZSNJWFQEVHDMF-UHFFFAOYSA-N,2-azaniumyl-3-methylbutanoate,5237032.0,CC(C)C(N)C(=O)O,,117.078978592,0.0543,63.32000000000001,0.0517499999999999,CC(C)C(N)C(=O)O,Broth microdilution,Escherichia coli K-12
+SCB-50692549,JZNBMCOSOXIZJB-UHFFFAOYSA-N,6-amino-2-methylheptan-2-ol;hydron;chloride,74764362.0,CC(N)CCCC(C)(C)O.Cl,,181.12334194,1.6966,46.25,-0.0402499999999999,CC(N)CCCC(C)(C)O.Cl,Broth microdilution,Escherichia coli K-12
+SCB-53029295,SSOXZAQUVINQSA-UHFFFAOYSA-N,but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-yl-propyl)ammonium,443885.0,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)C=CC(=O)O,c1ccc(Cc2ccccn2)cc1,356.17360724799994,2.877,90.73,0.0339249999999999,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)C=CC(=O)O,Broth microdilution,Escherichia coli K-12
+SCB-54378811,FYVQSXRFGAIFQK-UHFFFAOYSA-N,isopomiferin,20055152.0,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,O=c1c(-c2ccccc2)coc2c3c(c4c(c12)OCCC4)OCC=C3,420.1572884879999,5.159000000000005,89.13000000000001,0.0185899999999999,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,Broth microdilution,Escherichia coli K-12
+SCB-58195732,NHDHVHZZCFYRSB-UHFFFAOYSA-N,pyriproxyfen,91753.0,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,c1ccc(Oc2ccc(OCCOc3ccccn3)cc2)cc1,321.136493468,4.720200000000004,40.58,0.0277699999999999,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,Broth microdilution,Escherichia coli K-12
+SCB-58930282,SEEPANYCNGTZFQ-UHFFFAOYSA-N,sulfadiazine,5215.0,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,O=S(=O)(Nc1ncccn1)c1ccccc1,250.05244656,0.8596000000000001,97.97,-0.0853999999999999,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,Broth microdilution,Escherichia coli K-12
+SCB-60376332,SBPBAQFWLVIOKP-UHFFFAOYSA-N,chlorpyrifos,2730.0,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,c1ccncc1,348.926283882,4.718100000000002,40.58,-0.0584,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,Broth microdilution,Escherichia coli K-12
+SCB-60807654,JHGSLSLUFMZUMK-UHFFFAOYSA-N,ractopamine hydrochloride,14010333.0,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl,c1ccc(CCCNCCc2ccccc2)cc1,337.144471308,3.163900000000002,72.72,-0.0725,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl,Broth microdilution,Escherichia coli K-12
+SCB-62184198,BLGXFZZNTVWLAY-UHFFFAOYSA-N,amberlite cg 400,2866.0,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3,354.194342692,2.647100000000001,65.56,-0.0048999999999999,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,Broth microdilution,Escherichia coli K-12
+SCB-62621066,BFCDFTHTSVTWOG-UHFFFAOYSA-N,4-((1-methylethyl)thio)-alpha-(1-(octylamino)ethyl)benzenemethanol,5354.0,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,c1ccccc1,337.24393574000004,5.559100000000006,32.26,0.566095,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,Broth microdilution,Escherichia coli K-12
+SCB-63334115,IRYJRGCIQBGHIV-UHFFFAOYSA-N,trimethadione,5576.0,CN1C(=O)OC(C)(C)C1=O,O=C1COC(=O)N1,143.058243148,0.3735999999999999,46.61,0.0855099999999999,CN1C(=O)OC(C)(C)C1=O,Broth microdilution,Escherichia coli K-12
+SCB-63833183,ZBBCUBMBMZNEME-UHFFFAOYSA-L,"disodium;6-[[2-carboxylato-2-(3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate",101674990.0,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccsc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+],O=C(Cc1ccsc1)NC1C(=O)N2CCSC12,428.008866728,-8.11340000000001,129.67000000000002,-0.1487,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccsc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+],Broth microdilution,Escherichia coli K-12
+SCB-64292186,WIONIXOBNMDJFJ-UHFFFAOYSA-N,dictamnine,68085.0,COc1c2ccccc2nc2occc12,c1ccc2nc3occc3cc2c1,199.063328528,2.989600000000001,35.260000000000005,0.30267,COc1c2ccccc2nc2occc12,Broth microdilution,Escherichia coli K-12
+SCB-65925565,XMCDZRXQAGFWAK-UHFFFAOYSA-L,,,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.O.O.O.[Na+].[Na+],N=C(C(=O)NC1C(=O)N2C=C(CSc3nc(=O)cn[nH]3)CSC12)c1cscn1,652.0416404640004,-11.631800000000004,315.38000000000005,0.9506255,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.O.O.O.[Na+].[Na+],Broth microdilution,Escherichia coli K-12
+SCB-66514940,LYZGJWXNOGIVQA-UHFFFAOYSA-M,"4,6-(1h,5h)-pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-, monosodium salt",91980486.0,C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O.[Na+],O=C1CC(=O)NC=N1,276.090843064,-1.4515999999999971,58.53,-0.0337,C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O.[Na+],Broth microdilution,Escherichia coli K-12
+SCB-67036774,MROJXXOCABQVEF-UHFFFAOYSA-N,actarit,2018.0,CC(=O)Nc1ccc(CC(=O)O)cc1,c1ccccc1,193.073893212,1.2721,66.4,-0.1655999999999999,CC(=O)Nc1ccc(CC(=O)O)cc1,Broth microdilution,Escherichia coli K-12
+SCB-67677248,OMPJBNCRMGITSC-UHFFFAOYSA-N,benzoyl peroxide,7187.0,O=C(OOC(=O)c1ccccc1)c1ccccc1,O=C(OOC(=O)c1ccccc1)c1ccccc1,242.0579088,2.615400000000001,52.6,0.0617799999999999,O=C(OOC(=O)c1ccccc1)c1ccccc1,Broth microdilution,Escherichia coli K-12
+SCB-67701920,ULSUXBXHSYSGDT-UHFFFAOYSA-N,tangeretin,68077.0,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,O=c1cc(-c2ccccc2)oc2ccccc12,372.12090298,3.503000000000003,76.36000000000001,0.0673,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,Broth microdilution,Escherichia coli K-12
+SCB-68111343,YXOLAZRVSSWPPT-UHFFFAOYSA-N,morin,5281670.0,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,O=c1cc(-c2ccccc2)oc2ccccc12,302.04265266,1.987999999999999,131.36,-0.1205499999999999,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,Broth microdilution,Escherichia coli K-12
+SCB-68441763,PSFDQSOCUJVVGF-UHFFFAOYSA-N,harman,5281404.0,Cc1nccc2c1[nH]c1ccccc12,c1ccc2c(c1)[nH]c1cnccc12,182.08439832,3.0245200000000008,28.68,-0.0274099999999999,Cc1nccc2c1[nH]c1ccccc12,Broth microdilution,Escherichia coli K-12
+SCB-68641301,WLWFNJKHKGIJNW-UHFFFAOYSA-N,phensuximide,6839.0,CN1C(=O)CC(c2ccccc2)C1=O,O=C1CC(c2ccccc2)C(=O)N1,189.078978592,1.1588999999999998,37.38,-0.0472300000000001,CN1C(=O)CC(c2ccccc2)C1=O,Broth microdilution,Escherichia coli K-12
+SCB-68645750,BXZVVICBKDXVGW-UHFFFAOYSA-N,"9-(5-(hydroxymethyl)oxolan-2-yl)-1,9-dihydro-6h-purin-6-one",135422442.0,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,O=c1[nH]cnc2c1ncn2C1CCCO1,236.090940244,-0.2105,93.03,0.390885,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,Broth microdilution,Escherichia coli K-12
+SCB-69192384,HZEQBCVBILBTEP-UHFFFAOYSA-N,"(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl) hydrogen sulfate;piperazine",21873159.0,C1CNCCN1.CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,C1CNCCN1.O=C1CCC2C1CCC1c3ccccc3CCC12,436.203193124,2.4726,104.73000000000002,0.0348,C1CNCCN1.CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,Broth microdilution,Escherichia coli K-12
+SCB-70039863,WWXBHTZSYYGCSG-UHFFFAOYSA-N,carbarsone,8480.0,NC(=O)Nc1ccc([As](=O)(O)O)cc1,c1ccccc1,259.977828268,-1.2617999999999998,112.65,-0.0166999999999999,NC(=O)Nc1ccc([As](=O)(O)O)cc1,Broth microdilution,Escherichia coli K-12
+SCB-70469358,KNKVJBRMGKXDGO-UHFFFAOYSA-N,avocadenofuran,6857792.0,C=CCCCCCCCCCCCc1ccco1,c1ccoc1,248.214015516,5.909100000000006,13.14,0.0140599999999999,C=CCCCCCCCCCCCc1ccco1,Broth microdilution,Escherichia coli K-12
+SCB-70725982,VYMDGNCVAMGZFE-UHFFFAOYSA-N,phenylbutazone,4781.0,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,308.15247787999994,3.7878000000000025,40.620000000000005,-0.0496,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,Broth microdilution,Escherichia coli K-12
+SCB-71264959,KGWDUNBJIMUFAP-UHFFFAOYSA-N,2-hydroxyethylazanium;octadec-9-enoate,75633826.0,CCCCCCCCC=CCCCCCCCC(=O)[O-].[NH3+]CCO,,343.308644172,2.9944,88.0,0.334665,CCCCCCCCC=CCCCCCCCC(=O)[O-].[NH3+]CCO,Broth microdilution,Escherichia coli K-12
+SCB-73234208,VWVSBHGCDBMOOT-UHFFFAOYSA-N,topisolon,3000.0,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,376.204987628,2.780800000000001,74.6,-0.0843499999999999,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,Broth microdilution,Escherichia coli K-12
+SCB-74564994,KEQFDTJEEQKVLM-UHFFFAOYSA-N,"7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride",73861436.0,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1.Cl,N=C(C(=O)NC1C(=O)N2C=C(CSC(=O)c3ccco3)CSC12)c1cscn1,559.005688596,1.4027999999999996,177.42000000000002,0.95529,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1.Cl,Broth microdilution,Escherichia coli K-12
+SCB-75376110,XLFWDASMENKTKL-UHFFFAOYSA-N,pharmakon1600-01500673,5360788.0,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,c1c[n+](N2CCOCC2)no1,242.101504928,0.092,82.78000000000002,0.062415,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,Broth microdilution,Escherichia coli K-12
+SCB-76817461,PXMNMQRDXWABCY-UHFFFAOYSA-N,tebuconazole,86102.0,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,c1ccc(CCCCn2cncn2)cc1,307.14514000400004,3.3415000000000017,50.94,-0.0482499999999999,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,Broth microdilution,Escherichia coli K-12
+SCB-78270384,XUFQPHANEAPEMJ-UHFFFAOYSA-N,famotidine,5702160.0,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,c1cscn1,337.04493572,-0.7679999999999998,175.82999999999998,-0.0036499999999999,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,Broth microdilution,Escherichia coli K-12
+SCB-79289859,GECHUMIMRBOMGK-UHFFFAOYSA-N,sulfapyridine,5336.0,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,O=S(=O)(Nc1ccccn1)c1ccccc1,249.057197592,1.4646,85.08,0.035375,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,Broth microdilution,Escherichia coli K-12
+SCB-79496080,NMMVKSMGBDRONO-UHFFFAOYSA-N,"potassium 5-(9-methyl-4-oxo-4h-pyrido[1,2-a]pyrimidin-3-yl)tetrazol-2-ide",14853159.0,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+],O=c1c(-c2nnn[n-]2)cnc2ccccn12,266.031840524,-3.18388,87.14,-0.04885,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+],Broth microdilution,Escherichia coli K-12
+SCB-79773026,YWTYJOPNNQFBPC-UHFFFAOYSA-N,(z)-n-(1-((6-chloropyridin-3-yl)methyl)imidazolidin-2-ylidene)nitramide,135541675.0,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,C1=NCCN1Cc1cccnc1,255.05230224,0.6879,83.66,-0.2166999999999999,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,Broth microdilution,Escherichia coli K-12
+SCB-80945726,GNUCGROXDZMCJI-UHFFFAOYSA-N,4-(2-((4-methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine dihydrochloride,25058183.0,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl,c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1,370.132716748,3.0397200000000018,50.28,0.05789,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl,Broth microdilution,Escherichia coli K-12
+SCB-82461671,KLIDCXVFHGNTTM-UHFFFAOYSA-N,"2,6-dimethoxyphenol",7041.0,COc1cccc(OC)c1O,c1ccccc1,154.06299418,1.4093999999999998,38.69,-0.076,COc1cccc(OC)c1O,Broth microdilution,Escherichia coli K-12
+SCB-83511000,QNVKOSLOVOTXKF-UHFFFAOYSA-N,"(2-amino-3,5-dibromophenyl)methyl-(4-hydroxycyclohexyl)azanium chloride",171114762.0,Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,c1ccc(CNC2CCCCC2)cc1,411.955265108,3.6087000000000016,58.28,-0.0907,Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,Broth microdilution,Escherichia coli K-12
+SCB-83741309,BJORNXNYWNIWEY-UHFFFAOYSA-N,"2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1h-imidazol-1-ium chloride",171114754.0,Cl.c1ccc2c(c1)CCCC2C1=NCCN1,c1ccc2c(c1)CCCC2C1=NCCN1,236.108026224,2.53,24.39,-0.0323500000000001,Cl.c1ccc2c(c1)CCCC2C1=NCCN1,Broth microdilution,Escherichia coli K-12
+SCB-85478953,DDBREPKUVSBGFI-UHFFFAOYSA-N,phenobarbital,4763.0,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,O=C1NC(=O)C(c2ccccc2)C(=O)N1,232.084792244,0.7004,75.27000000000001,-0.0267999999999999,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,Broth microdilution,Escherichia coli K-12
+SCB-88733285,QOTBQNVNUBKJMS-UHFFFAOYSA-N,xanthyletin,65188.0,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,O=c1ccc2cc3c(cc2o1)OCC=C3,228.078644244,2.9772000000000007,39.44,-0.0213749999999999,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,Broth microdilution,Escherichia coli K-12
+SCB-89713857,WTGQALLALWYDJH-UHFFFAOYSA-N,"9-methyl-3-oxa-9-azatricyclo[3.3.1.0<2,4>]non-7-yl 3-hydroxy-2-phenylpropanoat e, bromide",24207105.0,Br.CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,O=C(Cc1ccccc1)OC1CC2NC(C1)C1OC21,383.073220284,1.496,62.3,0.0585499999999999,Br.CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,Broth microdilution,Escherichia coli K-12
+SCB-90946848,FBUKVWPVBMHYJY-UHFFFAOYSA-N,nonanoic acid,8158.0,CCCCCCCCC(=O)O,,158.130679816,2.821600000000001,37.3,0.1194049999999999,CCCCCCCCC(=O)O,Broth microdilution,Escherichia coli K-12
+SCB-91486366,CKMOQBVBEGCJGW-UHFFFAOYSA-L,balsalazide (disodium),136000818.0,O=C([O-])CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+],c1ccc(N=Nc2ccccc2)cc1,401.059973696,-5.951099999999998,154.31,0.0007899999999999,O=C([O-])CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+],Broth microdilution,Escherichia coli K-12
+SCB-92898166,AVOLMBLBETYQHX-UHFFFAOYSA-N,ethacrynic acid,3278.0,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,c1ccccc1,302.011264224,3.6057000000000015,63.60000000000001,-0.0779499999999999,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,Broth microdilution,Escherichia coli K-12
+SCB-93182779,XZZXIYZZBJDEEP-UHFFFAOYSA-N,"3-(10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)-n,n-dimethylpropan-1-aminium chloride",15893898.0,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,c1ccc2c(c1)CCc1ccccc1N2,316.17062648,4.296800000000005,6.48,0.092705,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,Broth microdilution,Escherichia coli K-12
+SCB-93364797,WEAJZXNPAWBCOA-UHFFFAOYSA-N,4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)-n-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide,18762634.0,COc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,O=C(NCc1ncccn1)c1cnc(N2CCCC2)nc1NCc1ccccc1,483.178565372,2.4318,125.39,-0.0360499999999999,COc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,Broth microdilution,Escherichia coli K-12
+SCB-98521080,FUQAYSQLAOJBBC-UHFFFAOYSA-N,beta-caryophyllene alcohol,61125.0,CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,C1CC2CCC3CCC3C(C1)C2,222.198365452,3.7539000000000025,20.23,-0.0988500000000001,CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,Broth microdilution,Escherichia coli K-12
+SCB-99275533,CADNMISJDLVPCK-UHFFFAOYSA-N,2-dodecyl-3-methylbutanedioic acid,99891.0,CCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O,,300.230059504,4.718900000000003,74.6,-0.0067349999999999,CCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O,Broth microdilution,Escherichia coli K-12
+SCB-99349341,QWGDMFLQWFTERH-UHFFFAOYSA-N,amoxapine,2170.0,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1O2,313.098189812,3.4292000000000025,36.86,0.207335,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,Broth microdilution,Escherichia coli K-12
+SCB-99605331,PFNFFQXMRSDOHW-UHFFFAOYSA-N,spermine,1103.0,NCCCNCCCCNCCCN,,202.215746832,-0.3565999999999977,76.1,-0.1079499999999999,NCCCNCCCCNCCCN,Broth microdilution,Escherichia coli K-12

data/examples/wong24-sau-tox-1000.csv

@@ -0,0 +1,101 @@
+id,inchikey,pubchem_name,pubchem_id,smiles,scaffold,mwt,clogp,tpsa,normalized_inhibition,SMILES,mic_method,full_strain_name
+SCB-10300503,CURVSIRRHYEYDT-JOCHJYFZSA-N,,,COc1ccc(N(C(=O)CCl)[C@@H](C(=O)NCCc2ccccc2)c2ccc(Cl)s2)cc1Cl,O=C(NCCc1ccccc1)[C@H](Nc1ccccc1)c1cccs1,510.033846572,5.7355000000000045,58.64,0.626485951,COc1ccc(N(C(=O)CCl)[C@@H](C(=O)NCCc2ccccc2)c2ccc(Cl)s2)cc1Cl,Broth microdilution,Staphylococcus aureus USA300
+SCB-10311401,DKIVYPZVYUOSIP-KJMNMTOCSA-N,"1-[[(3r,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",54615457.0,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1,O=C(NC[C@H]1CCNC(=O)c2cc(NS(=O)(=O)c3c[nH]cn3)ccc2OCCCCCO1)Nc1ccccc1,738.3022534400001,5.199100000000005,155.33000000000004,-0.0888659769999999,C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-10402248,VLRBDDYJQHBRCQ-QXFFIUSXSA-N,"1-(4-fluorophenyl)-3-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44504276.0,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1,O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNS(=O)(=O)c1cccs1)OCCCCCO2,690.2557199359999,5.647400000000006,137.51000000000002,0.0977220909999999,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2cccs2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-10445580,UHYLZCFMZDIRGN-URCRQUEMSA-N,"1-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea",44486528.0,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCc1ccccc1)O2,652.248424888,6.720300000000005,94.14,0.0915484079999999,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-10488939,HLZYJMHMFAQKCT-DFIYOIEZSA-N,"4-cyano-n-[[(2r,3s)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methylbenzenesulfonamide",44506133.0,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)Oc2ncc(C#CCN(C)C)cc2C1=O,O=C1NCC[C@H](CNS(=O)(=O)c2ccccc2)Oc2ncccc21,539.220240156,1.4071800000000003,127.06999999999998,0.073649798,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C#N)cc2)Oc2ncc(C#CCN(C)C)cc2C1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-10535793,KTUXVKZBKBWGLR-QZRIQWDPSA-N,,,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]3[C@H]([C@@H]2Cc2ccccc2)N(C)O[C@H]3c2ccccc2)cc1,c1ccc(CC[C@H](c2ccccc2)N2CC[C@@H]3[C@@H](NO[C@H]3c3ccccc3)[C@@H]2Cc2ccccc2)cc1,749.219004484,7.295700000000008,80.34,-0.0343092819999999,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]3[C@H]([C@@H]2Cc2ccccc2)N(C)O[C@H]3c2ccccc2)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-10759739,SNAMBJYBGFVODZ-VKJFTORMSA-N,"n-[[(2r,3r)-8-bromo-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide",46903896.0,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1,O=C(CN1CCOCC1)NC[C@H]1CCNC(=O)c2cccnc2O1,498.147782192,0.8548000000000009,95.44,0.061673708,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)C(=O)CN1CCOCC1,Broth microdilution,Staphylococcus aureus USA300
+SCB-10793175,OUJBPOBLHVPJKV-OWNVZFKLSA-N,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",49843229.0,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@H](C)O3)cc1,O=C(NC[C@H]1CCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OCCCCCO1)Nc1cnoc1,699.330184528,5.360060000000005,163.53999999999996,0.0800576929999999,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc2c(C)noc2C)OCCCC[C@H](C)O3)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-10894018,MGXDQALVEHELJP-GVNDJSPXSA-N,"n-[(2s,3r)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide",44493335.0,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)O3)cc1,O=C1NCC[C@@H](CNCc2ccccc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc21,619.1674475799999,5.454720000000005,99.17999999999998,-0.275643544,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)O3)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-10962854,QFRUZVNPYYYLAN-UHFFFAOYSA-N,"methyl 2-[13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate",3685255.0,C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C,C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CCCCC12,472.2461034919999,4.354100000000003,95.2,-0.07485,C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C,Broth microdilution,Staphylococcus aureus USA300
+SCB-10980146,KFJWWFDUKTYHIL-PQNGQFLHSA-N,,,CN(C)CC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1,O=C1CNC[C@@H]2[C@@H](c3ccc(C#Cc4cccnc4)cc3)CN12,418.200490692,0.5405000000000013,76.98,0.0285210289999999,CN(C)CC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1,Broth microdilution,Staphylococcus aureus USA300
+SCB-11132648,SACXWSAQDFIOTK-ZIZQKJAQSA-N,"n-[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide",54615973.0,COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,O=C(Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCc1ccccc1)OCCCCCO2)c1ccncc1,632.3573852559999,5.270000000000006,113.46,-0.0796803999999999,COc1ccc(CN(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-11151134,KEJFTVNXBCIWBZ-YRNRMSPPSA-N,"4,4,4-trifluoro-n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide",44484148.0,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,O=C1NCCCOc2ccccc21,516.25595488,3.2375000000000016,111.21,0.032939448,CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,Broth microdilution,Staphylococcus aureus USA300
+SCB-11165847,SCAUOYDVVUBTHZ-PHLCOOFXSA-N,"1-(4-fluorophenyl)-3-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea",44495202.0,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,O=C(Nc1ccccc1)Nc1cccc2c1O[C@@H](CNCc1ccc(Oc3ccccc3)cc1)CCNC2=O,626.290448568,6.614100000000007,103.37,-0.0763907909999999,C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-11257498,QTFAPORQFWHYLC-BPAFIMBUSA-N,"2-[(2r,4as,12ar)-8-[(2-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester",54654444.0,COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1,O=C1N[C@H]2CCCO[C@H]2COc2ccc(NS(=O)(=O)c3ccccc3)cc21,508.10709982,3.084500000000001,111.24,-0.0724240739999999,COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3C(=O)N2C)O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-11438656,XVYOOKZSJKWNFH-DDFCPOBKSA-N,"n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide",44202786.0,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,O=C(Cn1cnnn1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCc1ccc(Oc3ccccc3)cc1)O2,599.285617284,3.4562000000000017,134.94,-0.1471774409999999,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-11797999,TVULDWINFMHBSA-FVJLSDCUSA-N,"n-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(thiophen-2-ylsulfonylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",54614564.0,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O,O=C1NCC[C@H](CNS(=O)(=O)c2c[nH]cn2)Oc2ccc(NS(=O)(=O)c3cccs3)cc21,597.138561332,1.8232,151.14,0.06703656,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-13347477,VRVGAAPGNIASDT-RNHFSVANSA-N,"(8r,9r)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one",44488168.0,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C,O=C1CCCn2cc(nn2)CO[C@@H](CNCc2ccc3c(c2)OCCN3)CCN1,500.31110376,1.7632000000000003,96.19,0.003680216,C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C,Broth microdilution,Staphylococcus aureus USA300
+SCB-14549897,GTUQXIUJJGJFLR-NBTLCYJSSA-N,"n-[(3r,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide",54615829.0,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1,O=C1NCC[C@H](CNCc2ccccc2)OCCCCCOc2ccc(NS(=O)(=O)c3c[nH]cn3)cc21,709.312089852,5.167200000000005,126.23,-0.0816789179999999,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-15379742,SBAPUWDMESMVAK-KHCICDEESA-N,"1-[[(2s,3r)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea",54626507.0,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1,O=C(NC[C@@H]1CCNC(=O)c2cccnc2O1)Nc1ccccc1,511.259482788,2.5178000000000003,98.24,-0.042024244,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1,Broth microdilution,Staphylococcus aureus USA300
+SCB-17003419,OLXAFIGJOPTJGQ-LJKQEARRSA-N,"n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-1,3-benzodioxole-5-carboxamide",54625482.0,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,O=C(NC[C@@H]1CCNS(=O)(=O)c2ccc(-c3cccnc3)cc2O1)c1ccc2c(c1)OCO2,553.1882713319999,3.0181000000000013,118.5,-0.0995123630000001,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,Broth microdilution,Staphylococcus aureus USA300
+SCB-17434512,UJDQBCQJOGKHTG-VKIDHGPPSA-N,"n-[(2r,3s)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide",44488635.0,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CC2)O3)cc1,O=C1Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H](CNCC2CC2)CCN1,545.255956968,2.986800000000002,108.41,0.1277855199999999,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC2CC2)O3)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-17549310,XSTATDAYTJGYSZ-MEYXWREJSA-N,"1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]urea",44491231.0,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(Oc3ccccc3)cc1)O2,O=C(Nc1cnoc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCc1ccc(Oc3ccccc3)cc1)O2,627.305684032,6.079840000000006,129.4,-0.020103098,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(Oc3ccccc3)cc1)O2,Broth microdilution,Staphylococcus aureus USA300
+SCB-20881398,MPUDHGXRWDPTEJ-NSHDSACASA-N,"1-[(6s)-6,7-dihydro-4h-triazolo[5,1-c][1,4]oxazin-6-yl]-n-(furan-2-ylmethyl)methanamine",97383631.0,c1coc(CNC[C@H]2Cn3nncc3CO2)c1,c1coc(CNC[C@H]2Cn3nncc3CO2)c1,234.111675688,0.5596999999999996,65.11,0.003526581,c1coc(CNC[C@H]2Cn3nncc3CO2)c1,Broth microdilution,Staphylococcus aureus USA300
+SCB-21764498,BYWNQMINTGNSGE-YDHSSHFGSA-N,"n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide",44504641.0,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)S(C)(=O)=O,O=C1Cc2cc(NC(=O)CCN3CCOCC3)ccc2OCCCN1,540.26177062,0.3878000000000035,128.72,-0.043086825,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2O[C@H]1CN(C)S(C)(=O)=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-22046565,GFBOARZMZBDAJD-OVMXQCPESA-N,"1-[(4r,7r,8s)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propylurea",54636814.0,CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccc(-c3ccccn3)cc1)C[C@@H](C)[C@H](OC)CN(C)C2=O,O=C1NCCCCN(Cc2ccc(-c3ccccn3)cc2)CCOc2ccccc21,573.3315048559999,5.286300000000005,96.03,-0.028216475,CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1ccc(-c3ccccn3)cc1)C[C@@H](C)[C@H](OC)CN(C)C2=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-22150286,BXCZFVMJUIMWQL-SGLNWRHMSA-N,"(2r,3r,3as,9bs)-n-cyclobutyl-3-(hydroxymethyl)-1-(oxan-4-ylmethyl)-6-oxo-3,3a,4,9b-tetrahydro-2h-pyrrolo[2,3-a]indolizine-2-carboxamide",54664702.0,O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCOCC1,O=C(NC1CCC1)[C@H]1C[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCOCC1,401.2314564720001,0.9072,83.80000000000001,-0.054982233,O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCOCC1,Broth microdilution,Staphylococcus aureus USA300
+SCB-22492041,CUSQONBGSJHOTJ-PCVQZTMDSA-N,"3-(1,3-benzodioxol-5-yl)-1-[[(3r,9r,10r)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",54615907.0,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)OCCCC[C@@H](C)O2,O=C(NC[C@H]1CCNC(=O)c2cc(NC(=O)Nc3cnoc3)ccc2OCCCCCO1)Nc1ccc2c(c1)OCO2,708.3482771159998,5.6235400000000055,176.95999999999998,-0.071552544,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)OCCCC[C@@H](C)O2,Broth microdilution,Staphylococcus aureus USA300
+SCB-23220715,NEJFTABTHXHYFG-KHCICDEESA-N,"n-[[(2s,3r)-8-(benzenesulfonamido)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-n-methylthiophene-2-sulfonamide",44492802.0,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1,O=C1NCC[C@@H](CNS(=O)(=O)c2cccs2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc21,593.1324133319999,3.089700000000001,133.32,-0.2820341070000001,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1,Broth microdilution,Staphylococcus aureus USA300
+SCB-23302542,GAPFINWZKMCSBG-UHFFFAOYSA-N,2-(diaminomethylideneazaniumyl)ethanethiolate,133678641.0,N=C(N)NCCS,,119.051718288,-0.60073,61.900000000000006,0.202548138,N=C(N)NCCS,Broth microdilution,Staphylococcus aureus USA300
+SCB-24755315,MWBWWFOAEOYUST-UHFFFAOYSA-N,2-aminopurine,9955.0,Nc1ncc2[nH]cnc2n1,c1ncc2[nH]cnc2n1,135.05449516,-0.0649000000000001,80.48,-0.0607842970000001,Nc1ncc2[nH]cnc2n1,Broth microdilution,Staphylococcus aureus USA300
+SCB-27068044,MIOBFWIJYZOKSQ-RLCGNTSFSA-N,"n-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-1,3-benzodioxole-5-carboxamide",54618691.0,COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2,O=C(NC[C@H]1CCNC(=O)c2cc(C#Cc3ccccc3)cnc2O1)c1ccc2c(c1)OCO2,571.2318503959999,3.2110000000000025,110.66,-0.1693758789999999,COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2,Broth microdilution,Staphylococcus aureus USA300
+SCB-30515659,DRZFDGBYLWYHMU-UHFFFAOYSA-N,1-((thiophen-2-yl)methyl)-1h-pyrrole,2804470.0,c1csc(Cn2cccc2)c1,c1csc(Cn2cccc2)c1,163.045570288,2.5979,4.93,-0.1598829779999999,c1csc(Cn2cccc2)c1,Broth microdilution,Staphylococcus aureus USA300
+SCB-30591396,PJZMHUZBKKCYEV-RXYILKCJSA-N,"4-(dimethylamino)-n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide",44488147.0,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,O=C1Cc2ccccc2O[C@H](CNS(=O)(=O)c2ccccc2)CCN1,604.2930707479999,2.4452000000000016,128.72,-0.224255568,COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCN(C)C)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-32480398,OCOAZZWZFVYNQI-OJQFFXEZSA-N,"n-[(3s,9r,10s)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",54616881.0,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O,O=C(Nc1ccc2c(c1)C(=O)NCC[C@H](CNCc1ccccc1)OCCCCCO2)c1ccccc1,669.2736269,7.1732000000000085,91.34,-0.265484295,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-34107523,NPOKHEBSKVPEPK-RZDWVWPCSA-N,"4,4,4-trifluoro-n-[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide",44616822.0,Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,O=C1NCC[C@@H](CNS(=O)(=O)c2ccccc2)OCCCCCOc2ccccc21,685.300856472,5.392220000000006,125.48000000000002,-0.4908808099999999,Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-34313784,YJFCUJWOMZOTGQ-GPMSIDNRSA-N,"n-[[(4r,5s)-8-bromo-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide",46904199.0,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1,O=C(CN1CCOCC1)NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1,533.119518844,1.0083000000000009,99.62,0.0289050889999999,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1,Broth microdilution,Staphylococcus aureus USA300
+SCB-35604931,OJPORFUYLSQDMM-JTFXUDPOSA-N,"n-(2-aminophenyl)-4-[[[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide",54615268.0,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)OCCCC[C@@H](C)O3)cc1,O=C(Nc1ccccc1)c1ccc(CNC[C@H]2CCNC(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3OCCCCCO2)cc1,801.3771347200001,6.258000000000007,172.75999999999996,0.248331176,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)OCCCC[C@@H](C)O3)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-36242777,YGSKPMJEACRFEQ-QQMNAOGKSA-N,"4,4,4-trifluoro-n-[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide",44500446.0,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,O=C(NC[C@H]1CCNC(=O)c2ccccc2O1)Nc1ccccc1,618.227689444,5.370400000000005,111.21,-0.1264479279999999,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-36808031,URAPLHCKRADHID-BVFVYWQFSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide",44495768.0,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3nc4ccccc4s3)c2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,O=C(Nc1cccc2c1O[C@H](CNCc1ccccc1)CCNC2=O)c1nc2ccccc2s1,626.217461196,5.9195000000000055,95.0,-0.2611349279999999,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3nc4ccccc4s3)c2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-39200147,IZQDSCIBEURBDE-HYHRRZRMSA-N,"n-[(3s,9s,10r)-9-[[cyclohexanecarbonyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide",44619025.0,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)C1CCCCC1,O=C(Nc1ccc2c(c1)C(=O)NCC[C@@H](CNC(=O)C1CCCCC1)OCCCCCO2)c1ccccc1,621.3777863519999,5.773100000000008,108.41000000000004,-0.237754397,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)C1CCCCC1,Broth microdilution,Staphylococcus aureus USA300
+SCB-39740149,PSLIAFXEJSBFAE-MZXMJASYSA-N,"4-(dimethylamino)-n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide",44502977.0,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2CC1=O,O=C1Cc2ccccc2O[C@@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1,616.3624706359999,5.040200000000005,94.58,0.026703742,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)CCCN(C)C)cc2CC1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-40522620,MUMMUGGPDFBDAE-MTCUJEMASA-N,"n-[(3r,9s,10r)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide",44498611.0,Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNC(=O)Nc1cnoc1)OCCCCCO2,663.3631989080001,5.432040000000005,146.46999999999997,0.0113633789999999,Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,Broth microdilution,Staphylococcus aureus USA300
+SCB-41011461,SDGYLMDZYUPOHC-XNSHOJTPSA-N,"1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea",44504360.0,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O,O=C1Cc2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H](CNC(=O)Nc2ccccc2)CCN1,609.2951193480001,5.796700000000005,123.24,-0.0251697619999999,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-41529327,FMEBQXGUKZXDCB-DNQXCXABSA-N,1-o-[2-[[(2r)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl] 4-o-tert-butyl (2r)-2-prop-2-enylbutanedioate,44201825.0,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,c1ccccc1,530.299201684,3.1734000000000018,122.24,0.0356193179999999,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,Broth microdilution,Staphylococcus aureus USA300
+SCB-43096510,ILKJAFIWWBXGDU-UHFFFAOYSA-N,penticort,2133.0,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OC3(CCCC3)OC12,502.23668168,3.5238000000000023,99.13,-0.0700499999999999,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,Broth microdilution,Staphylococcus aureus USA300
+SCB-43716616,NDCXGHFSBAYIPD-FYZNHFMZSA-N,"1-cyclohexyl-3-[(3s,9r,10r)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44497794.0,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,O=C(Nc1ccc2c(c1)C(=O)NCC[C@H](CNS(=O)(=O)c1ccccc1)OCCCCCO2)NC1CCCCC1,690.3462491919998,5.396100000000005,137.51000000000002,0.061958507,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-46242811,VDQQXEISLMTGAB-UHFFFAOYSA-N,chloramine-t,3641960.0,Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+],c1ccccc1,226.978371424,-0.78478,48.24,0.028135,Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+],Broth microdilution,Staphylococcus aureus USA300
+SCB-46593948,NWWORXYTJRPSMC-QKPAOTATSA-N,emiglitate,72004.0,CCOC(=O)c1ccc(OCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1,c1ccc(OCCN2CCCCC2)cc1,355.16310214,-0.9986999999999996,119.69,0.0872168979999999,CCOC(=O)c1ccc(OCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-48216467,HEADYOFXZPTIAZ-PXHXSQDOSA-N,"1-[[(3r,9s,10s)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44502201.0,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1,O=C(NC[C@@H]1CCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OCCCCCO1)Nc1ccccc1,752.2866836280001,6.604700000000008,137.51000000000002,0.176222149,C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-49477120,AAENOGRDWGDRJO-GTNJKRJXSA-N,"1-[[(10r,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea",54637757.0,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc2ccccc2-c2ccccc2C1=O,O=C(NC[C@H]1CCNC(=O)c2ccccc2-c2ccccc2CO1)Nc1ccccc1,569.2501412280001,5.894200000000007,82.11,-0.160639752,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc2ccccc2-c2ccccc2C1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-49846492,QEXGJGRYUGYWJV-OREGWCPLSA-N,"n-[[(8s,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-n-methyl-4-phenoxybenzenesulfonamide",44505157.0,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)OCc2cnnn2CCCC1=O,O=C1CCCn2nncc2CO[C@H](CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN1,571.246454904,2.9156000000000004,127.09,0.0034069869999999,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)OCc2cnnn2CCCC1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-53456855,PHFMOQBPIOSABU-GGUMNFRJSA-N,"n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-2-(tetrazol-1-yl)acetamide",44487070.0,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,O=C(Cn1cnnn1)Nc1ccc2c(c1)C(=O)NCC[C@H](CNS(=O)(=O)c1ccccc1)O2,587.2162173959999,0.8612000000000007,169.07999999999998,-0.1247229809999999,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cn4cnnn4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-53713010,OFNMEGUDOANJDK-OSOCVKALSA-N,"n-[(2r,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide",44496686.0,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,O=C1NCC[C@H](CNCc2ccccc2)Oc2c(NC(=O)C3CCCCC3)cccc21,575.231762088,5.864300000000005,82.10999999999999,-0.051134148,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1,Broth microdilution,Staphylococcus aureus USA300
+SCB-53921757,GPKDICRTJULNLP-WGKZYHDKSA-N,"1-[(3r,9s,10s)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1,3-benzodioxol-5-yl)urea",44504481.0,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNS(=O)(=O)c1ccccc1)OCCCCCO2,710.2985500520001,5.175500000000005,155.97,-0.005692631,C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-54903176,KARFHHZLAUZMIS-NPPFBWRTSA-N,"n-[[(4s,5s)-8-(cyclopenten-1-yl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",54630702.0,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,O=S(=O)(NC[C@@H]1CCNS(=O)(=O)c2ccc(C3=CCCC3)cc2O1)c1c[nH]cn1,538.191976808,2.0767,122.04,-0.0470962669999999,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1,Broth microdilution,Staphylococcus aureus USA300
+SCB-56408063,QVCMHGGNRFRMAD-UHFFFAOYSA-N,"4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dione",4246.0,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23,325.152537456,-0.3925999999999994,96.3,-0.0592999999999999,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,Broth microdilution,Staphylococcus aureus USA300
+SCB-56742923,BEBWWVPCBIATQG-VUYBWUDLSA-N,"4-[[[(3r,9r,10r)-16-(benzenesulfonamido)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid",54615135.0,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1,O=C1NCC[C@H](CNCc2ccccc2)OCCCCCOc2ccc(NS(=O)(=O)c3ccccc3)cc21,681.308386464,5.113100000000005,145.71,0.019220542,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-57706287,GZMPNTQGQGZDGI-ANSQWYIGSA-N,"3-(1,3-benzodioxol-5-yl)-1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea",44502824.0,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O,O=C1Cc2cc(NS(=O)(=O)c3c[nH]cn3)ccc2O[C@@H](CNC(=O)Nc2ccc3c(c2)OCO3)CCN1,628.2315331119999,2.2625,164.56,0.1282505729999999,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-60275785,XVVUFHKVQZEEJZ-UHFFFAOYSA-N,2-methyl-4-(methylsulfanyl)quinazoline,11564608.0,CSc1nc(C)nc2ccccc12,c1ccc2ncncc2c1,190.05646932,2.660120000000001,25.78,-0.1245298560000001,CSc1nc(C)nc2ccccc12,Broth microdilution,Staphylococcus aureus USA300
+SCB-60352755,LPOKCFFNFOPMKO-MTXNFPGFSA-N,"n-[[(4r,5s)-8-[(3s)-3-hydroxybut-1-ynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclohexanecarboxamide",54629032.0,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,O=C(NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1)C1CCCCC1,506.2450579359999,2.226200000000001,107.38,-0.098843653,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-60819957,LREIFXJLTBRFII-IUVSGJEMSA-N,"3-(1,3-benzodioxol-5-yl)-1-[[(3s,9r,10r)-16-(cyclohexylcarbamoylamino)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44618053.0,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,O=C(NC[C@H]1CCNC(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OCCCCCO1)Nc1ccc2c(c1)OCO2,695.3894136559999,5.828900000000005,150.93,0.134090948,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2,Broth microdilution,Staphylococcus aureus USA300
+SCB-61235115,XNHZQQLIHVNGMI-PBDKAQRYSA-N,"1-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea",134829945.0,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1,O=C(Nc1cccc2c1O[C@H](CNS(=O)(=O)c1cccs1)CCNC2=O)Nc1cccc2ccccc12,622.1919768080002,5.0861000000000045,128.28,-0.081596851,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1,Broth microdilution,Staphylococcus aureus USA300
+SCB-62176923,ZFPBBSAAYICIOS-BSRJHKFKSA-N,"n-[(2r,3s)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1-methylimidazole-4-sulfonamide",44497588.0,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,O=C1NCC[C@H](CNS(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3c[nH]cn3)cccc21,625.1431680439999,2.4151000000000007,151.14,0.0836440349999999,C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-62498897,WVFRUYXRTWIHMU-NBTLCYJSSA-N,"1-[[(10r,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(1r)-1-phenylethyl]urea",54637969.0,C[C@@H](NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C)c1ccccc1,O=C(NCc1ccccc1)NC[C@H]1CCNC(=O)c2[nH]c3ccccc3c2-c2ccccc2CO1,582.320605824,5.605800000000006,87.04,-0.2167509059999999,C[C@@H](NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C)c1ccccc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-62824852,DWAQROZCZYCVAI-DOQJBMMISA-N,"3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2s,3r)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea",44498013.0,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3c(C)noc3C)cccc2C(=O)N([C@H](C)CO)C[C@H]1C,O=C(NC[C@@H]1CCNC(=O)c2cccc(NS(=O)(=O)c3cnoc3)c2O1)Nc1cnoc1,604.231533112,3.081080000000001,180.34,0.1032786,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NS(=O)(=O)c3c(C)noc3C)cccc2C(=O)N([C@H](C)CO)C[C@H]1C,Broth microdilution,Staphylococcus aureus USA300
+SCB-64307646,GCBYCYVRDJZEMB-UMQWNRPGSA-N,"1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(thiophen-2-ylsulfonylamino)-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea",44492369.0,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,O=C(NC[C@@H]1CCNC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1)Nc1cccc2ccccc12,622.191976808,5.0861000000000045,128.28,0.0621726129999999,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,Broth microdilution,Staphylococcus aureus USA300
+SCB-64335939,WZWREWUDABZWOP-UHFFFAOYSA-N,"4-(2-cyanoethyl)-n,n-diethylpiperazine-1-carboxamide",1712244.0,CCN(CC)C(=O)N1CCN(CCC#N)CC1,C1CNCCN1,238.179361324,0.97948,50.580000000000005,0.1024817359999999,CCN(CC)C(=O)N1CCN(CCC#N)CC1,Broth microdilution,Staphylococcus aureus USA300
+SCB-64983336,OEBPANQZQGQPHF-UHFFFAOYSA-N,nifekalant,4486.0,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,O=c1cc(NCCNCCCc2ccccc2)[nH]c(=O)[nH]1,405.201218964,0.3312000000000001,122.64,-0.152691662,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-67654534,DTNITAAWUQGUSN-UTYYDOLNSA-N,"3-cyclohexyl-1-[[(3r,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-(naphthalen-1-ylcarbamoylamino)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea",44502922.0,C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1,O=C(Nc1ccc2c(c1)C(=O)NCC[C@@H](CNC(=O)NC1CCCCC1)OCCCCCO2)Nc1cccc2ccccc12,701.4152344799999,7.253400000000008,132.47000000000003,-0.049161602,C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-69003909,XQZWFLNOSLFTQV-XMERXJNXSA-N,"4-(dimethylamino)-n-[(2s,3r)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]butanamide",44491817.0,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,O=C1NCC[C@@H](CNS(=O)(=O)c2ccccc2)Oc2ccccc21,578.2574341879999,2.6468000000000007,119.49,0.049270577,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-71557608,QYWLPXAUJWIZSG-DCLXLUIPSA-N,"n-[[(4s,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-n-methylacetamide",54623826.0,COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,O=S1(=O)NCCCOc2cc(C#Cc3ccccc3)ccc21,500.198107744,1.9598000000000004,96.38,-0.055134905,COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,Broth microdilution,Staphylococcus aureus USA300
+SCB-74045358,SBCSAGYIHFXSSQ-SYZUXVNWSA-N,"n-[[(10r,11s)-13-[(2s)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-n-methyl-4-(trifluoromethyl)benzenesulfonamide",60185765.0,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1,O=C1NCC[C@H](CNS(=O)(=O)c2ccccc2)OCc2ccccc2-c2c1[nH]c1ccccc21,643.232776912,5.542700000000006,92.08,-0.129803581,C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-74313427,RJURFGZVJUQBHK-IIXSONLDSA-N,dactinomycin,457193.0,Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O,O=C1CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)c2cc(=O)cc3oc4cccc(C(=O)N[C@H]5COC(=O)CNC(=O)CNC(=O)[C@@H]6CCCN6C(=O)CNC5=O)c4nc2-3)COC(=O)CN1,1254.6284746719998,0.7256400000000085,359.98,0.684174592,Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-74454503,RQWZPZKMXFSKNS-YYULODDRSA-N,"1-(3,5-dimethyl-4-isoxazolyl)-3-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]urea",44489645.0,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,O=C(Nc1cnoc1)Nc1cccc2c1O[C@H](CNCc1ccccc1)CCNC2=O,603.2668539120001,5.306340000000005,120.17,-0.1544092429999999,Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)Cc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O,Broth microdilution,Staphylococcus aureus USA300
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roth microdilution,Staphylococcus aureus USA300
+SCB-75185592,ASDRMLMJHADUBN-SCYMSESXSA-N,"(3r,3'r,4's,6'r,8's,8'as)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide",6729397.0,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(N)=O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1C[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1,685.2536484599999,2.8338,186.31,0.169259143,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(N)=O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-75389474,CAYVERVTSCJBAC-INVAMZEASA-N,"n-[[(3r,9r,10s)-16-(benzenesulfonamido)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide",44616963.0,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1,O=C1NCC[C@H](CNS(=O)(=O)c2c[nH]cn2)OCCCCCOc2ccc(NS(=O)(=O)c3ccccc3)cc21,691.2709554,3.337100000000002,160.37,-0.114489442,C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-79461195,VWWQXMAJTJZDQX-UYBVJOGSSA-N,flavin adenine dinucleotide,643975.0,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,O=c1nc2n(CCCCCO[PH](=O)O[PH](=O)OC[C@@H]3CC[C@H](n4cnc5cncnc54)O3)c3ccccc3nc-2c(=O)[nH]1,785.1571346159997,-2.4239599999999992,362.9299999999999,0.0165893219999999,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,Broth microdilution,Staphylococcus aureus USA300
+SCB-83315978,KMGHCLOSSHMOFS-ZDUSSCGKSA-N,"(3s)-n-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2,4-dioxo-1h-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide",92441303.0,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1,O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)C1,450.120920044,-0.1825799999999993,150.65999999999997,-0.016207225,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1,Broth microdilution,Staphylococcus aureus USA300
+SCB-84315577,FIZSQJUFYUFNOD-DOKVQHETSA-N,"1-[(3r,9r,10s)-12-[(2r)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea",44502759.0,COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@H](CNS(=O)(=O)c1ccccc1)OCCCCCO2,696.3192854959999,5.455400000000005,146.74,0.233480542,COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-85840241,IKHNOPCXKIAMPI-DVAKJLRASA-N,"n-[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide",54614960.0,CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,O=C1NCCCOCCCCCOc2ccc(NS(=O)(=O)c3c[nH]cn3)cc21,593.3247052239999,3.358200000000002,126.23,-0.0538620869999999,CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@H](C)CO)C[C@H]1C,Broth microdilution,Staphylococcus aureus USA300
+SCB-86318012,FMAAXSCNYRSPNB-WOVHNISZSA-N,"(2s)-2-[(4s,5r)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol",54626146.0,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccc1F,O=S1(=O)NCC[C@H](CNCc2ccccc2)Oc2ccccc21,517.241055852,2.639400000000001,73.32,-0.083324634,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccc1F,Broth microdilution,Staphylococcus aureus USA300
+SCB-87486743,ADAXDGSKYRGXEL-NOMHHCBYSA-N,"1-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",54631005.0,Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,O=C(NC[C@@H]1CCNS(=O)(=O)c2ccc(-c3ccccc3)cc2O1)Nc1ccccc1,605.2171268480001,5.613320000000005,99.18,-0.081827643,Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-87590242,ZHUOOEGSSFNTNP-UHFFFAOYSA-N,"methyl 3,12-dihydroxycholan-24-oate",95608.0,COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,406.30830982399993,4.566300000000005,66.76,0.3269849999999999,COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,Broth microdilution,Staphylococcus aureus USA300
+SCB-87797421,MCLYKCAHKFGNAQ-MJQNYGCISA-N,"4-[[[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid",44616850.0,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCc1ccccc1)OCCCCCO2,728.3396845039999,6.975100000000008,140.67000000000002,-0.7573609349999999,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-88182507,QLGZFZUBHHPYSN-XKCSPQBFSA-N,"2-[(2s,4ar,12as)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-propylacetamide",54655294.0,CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1,O=C1N[C@@H]2CCCO[C@@H]2COc2ccc(NS(=O)(=O)c3ccccc3)cc21,515.2090067759999,3.09272,114.04,0.0234291709999999,CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-88327937,AIDNMMLWUKBAII-SELNLUPBSA-N,"n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]thiophene-2-sulfonamide",44499383.0,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)Cc1ccncc1,O=C1NCC[C@@H](CNCc2ccncc2)Oc2c(NS(=O)(=O)c3cccs3)cccc21,544.1814121240001,3.296000000000002,112.07,-0.065105452,C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)Cc1ccncc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-90589766,NGQWJSWNKYCNNZ-LJAQVGFWSA-N,,,O=P(/N=C1/CC(CCCO)=C[C@@H](C2CC2)N1Cc1cccc(OC(F)(F)F)c1)(Oc1ccccc1)Oc1ccccc1,O=P(/N=C1/CC=C[C@@H](C2CC2)N1Cc1ccccc1)(Oc1ccccc1)Oc1ccccc1,600.200093414,7.933000000000008,80.59,0.874893326,O=P(/N=C1/CC(CCCO)=C[C@@H](C2CC2)N1Cc1cccc(OC(F)(F)F)c1)(Oc1ccccc1)Oc1ccccc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-90625532,CDAYNQARGBNMSE-POAQFYNOSA-N,"2-[(2r,4ar,12ar)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-n-[3-(dimethylamino)propyl]acetamide",54654061.0,CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1,O=C1N[C@@H]2CCCO[C@H]2COc2ccccc21,482.2199058079999,0.8967000000000025,117.28000000000002,-0.0207640909999999,CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-90672563,PBMSWVPMRUJMPE-UHFFFAOYSA-N,phthalylsulfathiazole,4806.0,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,403.029662516,2.894400000000001,125.46,0.0937654199999999,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-93349273,UEBBFDAUYMCGAV-YXHPPAGXSA-N,"2-[(1r,3r,4ar,9as)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-(1,3-benzodioxol-5-ylmethyl)acetamide",54646806.0,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2CO1)NCc1ccc2c(c1)OCO2,531.2005502679999,2.6924,128.24,0.2105935749999999,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2,Broth microdilution,Staphylococcus aureus USA300
+SCB-94599937,VZQKOZAJNGTVKC-OJAHFUOMSA-N,"2-[(2r,5s,6s)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-n-[(1s)-1-phenylethyl]acetamide",54639698.0,C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)CO1)NCc1ccccc1,419.242021156,0.6108000000000029,100.13,-0.0191155359999999,C[C@H](NC(=O)C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-95610768,VOMUYBKWHUZOKW-ZQLNOWDWSA-N,"1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-10-(naphthalen-1-ylcarbamoylamino)-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea",44495827.0,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O1)Nc1ccccc1,663.2668539120001,6.886600000000007,123.24,0.389564755,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,Broth microdilution,Staphylococcus aureus USA300
+SCB-95836617,DXJUBZMXEIHBEQ-CJHQFYJISA-N,"1-(1,3-benzodioxol-5-yl)-3-[(3s,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea",44618559.0,COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)C(=O)NCC[C@H](CNCc1ccccc1)OCCCCCO2,690.36286456,5.995400000000007,131.06,0.008802321,COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-96024786,KYEITDZJNROELE-UITIVDIESA-N,"n-[[(3s,9r,10s)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-n-methylcyclohexanecarboxamide",44617356.0,C[C@H]1CCCCO[C@@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1,O=C1NCC[C@H](CNC(=O)C2CCCCC2)OCCCCCOc2ccccc21,641.36517098,5.801800000000007,108.41000000000004,-0.0666738849999999,C[C@H]1CCCCO[C@@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1,Broth microdilution,Staphylococcus aureus USA300
+SCB-96320656,ZQAIRSWGSLNDJM-HYFFOGBASA-N,"3-chloro-n-[(2s,3r)-4-[(4-chlorophenyl)sulfonyl-[(2s)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-n-methylbenzenesulfonamide",54649319.0,CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,O=S(=O)(NCCCCNS(=O)(=O)c1ccccc1)c1ccccc1,552.0922340400001,3.336700000000002,104.22,0.072920336,CO[C@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-96539702,SUHQAMSFJCSMJM-UYPAYLBCSA-N,"1-(3,5-dimethyl-4-isoxazolyl)-3-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]urea",54613914.0,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)O2,O=C(Nc1cnoc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCc1ccccc1)O2,603.2668539120001,5.306340000000005,120.17,-0.3542997409999999,Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)O2,Broth microdilution,Staphylococcus aureus USA300
+SCB-98577839,VFSNCENUEVUVPQ-IIVFFIDGSA-N,,,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCOC(=O)NCCCCCC(=O)NO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(NC(=O)[C@@H](C)OC(=O)NCCCCCC(=O)NO)cc43)[C@H]2C)cc1,O=C1N(Cc2ccccc2)c2ccccc2[C@@]12C[C@H]([SiH2]c1ccccc1)CO2,932.435148018,5.759100000000005,243.19,0.0427069049999999,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCOC(=O)NCCCCCC(=O)NO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(NC(=O)[C@@H](C)OC(=O)NCCCCCC(=O)NO)cc43)[C@H]2C)cc1,Broth microdilution,Staphylococcus aureus USA300
+SCB-99085500,NPHYJLDMGDCBES-ICNSUHQASA-N,"(3r,3'r,4's,6'r,8's,8'as)-8'-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione",6729610.0,COc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccccc3OCCO)[C@@]13C(=O)Nc1ccc(C#CC4(O)CCCCCC4)cc13)CC2,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@]1(C(=O)Nc3ccc(C#CC4CCCCCC4)cc31)[C@H]2c1ccccc1,901.39383034,7.36760000000001,147.1,-0.2346279710000001,COc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccccc3OCCO)[C@@]13C(=O)Nc1ccc(C#CC4(O)CCCCCC4)cc13)CC2,Broth microdilution,Staphylococcus aureus USA300

data/repos.json

@@ -0,0 +1,17 @@
+{
+    "species": {
+        "Acinetobacter baumannii": "hf://scbirlab/spark-dv-2503-abau",
+        "Brucella abortus": "hf://scbirlab/spark-dv-2503-babo",
+        "Escherichia coli": "hf://scbirlab/spark-dv-2503-ecol",
+        "Francisella tularensis": "hf://scbirlab/spark-dv-2503-ftul",
+        "Klebsiella pneumoniae": "hf://scbirlab/spark-dv-2503-kpne",
+        "Pseudomonas aeruginosa": "hf://scbirlab/spark-dv-2503-paer",
+        "Staphylococcus aureus": "hf://scbirlab/spark-dv-2503-saur",
+        "Streptococcus pneumoniae": "hf://scbirlab/spark-dv-2503-spne",
+        "Yersinia enterocolitica": "hf://scbirlab/spark-dv-2503-yent",
+        "Yersinia pestis": "hf://scbirlab/spark-dv-2503-ypes"
+    },
+    "models": {
+        "Wild type": "hf://scbirlab/spark-dv-2510-wt"
+    }
+}

data/species-dropdown.json

@@ -0,0 +1,17 @@
+{
+    "species": [
+        "Acinetobacter baumannii ATCC 17978",
+        "Acinetobacter baumannii",
+        "Brucella abortus",
+        "Escherichia coli",
+        "Escherichia coli K-12",
+        "Francisella tularensis",
+        "Klebsiella pneumoniae KPPNR1",
+        "Pseudomonas aeruginosa",
+        "Staphylococcus aureus",
+        "Staphylococcus aureus USA300",
+        "Streptococcus pneumoniae",
+        "Yersinia enterocolitica",
+        "Yersinia pestis"
+    ]
+}

demo/app.py

@@ -0,0 +1,208 @@
+"""Gradio demo for schemist."""
+
+from typing import List
+import itertools
+
+import gradio as gr
+import numpy as np
+import pandas as pd
+
+from utils.config import (
+    EXAMPLES,
+    EXTRA_METRICS,
+    HEADER_FILE,
+    MAX_ROWS,
+    THEME
+)
+from utils.convert import load_input_data
+from utils.interface import _initial_setup
+from utils.plots import plot_x_vs_y, plot_pred_vs_observed
+from utils.routines import _predict_then_draw_then_download, _load_then_predict_then_download_then_reveal_plot
+
+if __name__ == "__main__":
+    with gr.Blocks() as demo:
+        (
+            line_inputs, 
+            output_line, 
+            download_single,
+            drawing,
+            file_inputs, 
+            input_dataframe, 
+            download,
+            plot_button,
+            left_plot_inputs, 
+            right_plot_inputs, 
+            plots,
+        ) = _initial_setup()
+        with open(HEADER_FILE, 'r') as f:
+            header_md = f.read()
+        gr.Markdown(header_md)
+
+        with gr.Tab(label="Paste one per line"):
+            examples = gr.Examples(
+                examples=[
+                    [
+                        "\n".join(eg["strings"]), 
+                        "smiles", 
+                        eg["species"], 
+                        list(EXTRA_METRICS)[:1],
+                    ] 
+                    for eg in EXAMPLES["line input examples"]
+                ],
+                example_labels=[
+                    eg["label"] for eg in EXAMPLES["line input examples"]
+                ],
+                examples_per_page=100,
+                inputs=[
+                    line_inputs["strings"], 
+                    line_inputs["format"], 
+                    line_inputs["species"],
+                    line_inputs["extras"],
+                ],
+                fn=_predict_then_draw_then_download,
+                outputs=[
+                    output_line,
+                    drawing,
+                    download_single,
+                ],
+                cache_examples=True,
+                cache_mode="eager",
+            )
+
+            for val in itertools.chain(
+                line_inputs.values(), 
+                (output_line, download_single, drawing),
+            ):
+                val.render()
+
+            line_inputs["strings"].submit(
+                fn=_predict_then_draw_then_download,
+                inputs=[
+                    line_inputs["strings"], 
+                    line_inputs["format"], 
+                    line_inputs["species"],
+                    line_inputs["extras"],
+                ],
+                outputs=[
+                    output_line,
+                    drawing,
+                    download_single,
+                ],
+            )
+        with gr.Tab(f"Predict on structures from a file (max. {MAX_ROWS} rows, ≤ 2 species)"):
+            plot_dropdowns = list(itertools.chain(
+                left_plot_inputs.values(),
+                right_plot_inputs.values(), 
+            ))
+            file_examples = gr.Examples(
+                examples=[
+                    [
+                        eg["file"],
+                        eg["column"], 
+                        "smiles",
+                        eg["species"],
+                        "",
+                        list(EXTRA_METRICS)[:1],
+                    ] for eg in EXAMPLES["file examples"]
+                ],
+                example_labels=[
+                    eg["label"] for eg in EXAMPLES["file examples"]
+                ],
+                fn=_load_then_predict_then_download_then_reveal_plot,
+                inputs=[
+                    file_inputs["file"],
+                    file_inputs["column"], 
+                    file_inputs["format"], 
+                    *file_inputs["species"],
+                    file_inputs["extras"],
+                ],
+                outputs=[
+                    input_dataframe,
+                    download,
+                    *plot_dropdowns,
+                ],
+                # cache_examples=True,  ## appears to cause CSV load error
+                # cache_mode="eager",
+            )
+            file_inputs["file"].render()
+            with gr.Row():
+                for key in ("column", "format"):
+                    file_inputs[key].render()
+            with gr.Row():
+                for item in file_inputs["species"]:
+                    item.render()
+            file_inputs["extras"].render()
+            
+            go_button2 = gr.Button(value="Predict!")
+
+            input_dataframe.render()
+            download.render()
+            with gr.Row():
+                for val in left_plot_inputs.values():
+                    val.render()
+            with gr.Row():
+                for val in right_plot_inputs.values():
+                    val.render()
+            plot_button.render()
+
+            with gr.Row():
+                for val in plots.values():
+                    val.render()
+            
+            file_inputs["file"].upload(
+                fn=load_input_data,
+                inputs=file_inputs["file"],
+                outputs=[
+                    input_dataframe, 
+                    file_inputs["column"],
+                ],
+            )
+            go2_click_event = go_button2.click(
+                _load_then_predict_then_download_then_reveal_plot,
+                inputs=[
+                    file_inputs["file"],
+                    file_inputs["column"], 
+                    file_inputs["format"], 
+                    *file_inputs["species"],
+                    file_inputs["extras"],
+                ],
+                outputs=[
+                    input_dataframe,
+                    download,
+                    *plot_dropdowns,
+                ],
+                scroll_to_output=True,
+            ).then(
+                lambda: gr.update(visible=True),
+                outputs=[plot_button],
+                js=True,
+            )
+
+            file_examples.load_input_event.then(
+                lambda: gr.update(visible=True),
+                outputs=[plot_button],
+                js=True,
+            )
+
+            plot_button.click(
+                plot_pred_vs_observed,
+                inputs=[
+                    input_dataframe,
+                    file_inputs["species"][0],
+                    left_plot_inputs["observed"],
+                    left_plot_inputs["color"],
+                ],
+                outputs=[plots["left"]],
+                scroll_to_output=True,
+            ).then(
+                plot_x_vs_y,
+                inputs=[
+                    input_dataframe,
+                    right_plot_inputs["x"],
+                    right_plot_inputs["y"],
+                    right_plot_inputs["color"],
+                ],
+                outputs=[plots["right"]],
+            )
+    # demo.queue()
+    demo.launch(theme=THEME, share=True)

demo/utils/config.py

@@ -0,0 +1,84 @@
+
+CACHE = "./cache"
+
+import csv
+import json
+import os
+import sys
+os.environ["XDG_CACHE_HOME"] = CACHE
+os.environ["HF_HOME"] = CACHE
+os.environ["DUVIDNN_CACHE"] = CACHE
+csv.field_size_limit(sys.maxsize)
+
+from duvidnn.autoclass import AutoModelBox
+import gradio as gr
+import torch
+
+THEME = gr.themes.Default()
+DEVICE = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+
+MAX_ROWS = 1000
+BATCH_SIZE = 16
+HEADER_FILE = os.path.join("sources", "header.md")
+
+with open(os.path.join("data", "examples", "examples.json"), "r") as f:
+    EXAMPLES = json.load(f)
+with open(os.path.join("data", "repos.json"), "r") as f:
+    MODEL_REPOS = json.load(f)
+
+with open(os.path.join("data", "species-dropdown.json"), "r") as f:
+    DROPDOWN = json.load(f)
+
+MODELBOXES = {
+    key: AutoModelBox.from_pretrained(
+        val,
+        cache_dir=CACHE,
+    )
+    for key, val in MODEL_REPOS["models"].items()
+}
+[mb.to(DEVICE) for mb in MODELBOXES.values()]
+
+EXTRA_METRICS = {
+    "log10(variance)": lambda modelbox, candidates: (
+        modelbox.prediction_variance(
+            candidates=candidates, 
+            batch_size=BATCH_SIZE,
+            cache=CACHE,
+        )
+        .map(
+            lambda x: {
+                modelbox._variance_key: torch.log10(x[modelbox._variance_key])
+            },
+            batched=True,
+            batch_size=BATCH_SIZE,
+        )
+    ), 
+    "Tanimoto nearest neighbor to training data": lambda modelbox, candidates: modelbox.tanimoto_nn(data=candidates, batch_size=BATCH_SIZE), 
+    "Doubtscore": lambda modelbox, candidates: (
+        modelbox.doubtscore(
+            candidates=candidates, 
+            batch_size=BATCH_SIZE,
+            cache=CACHE,
+        )
+        .map(
+            lambda x: {"doubtscore": torch.log10(x["doubtscore"])},
+            batched=True,
+            batch_size=BATCH_SIZE,
+        )
+    ), 
+    "Information sensitivity (approx.)": lambda modelbox, candidates: (
+        modelbox.information_sensitivity(
+            candidates=candidates, 
+            batch_size=BATCH_SIZE, 
+            optimality_approximation=True, 
+            last_layer_only=True,
+            approximator="exact_diagonal",
+            cache=CACHE,
+        )
+        .map(
+            lambda x: {"information sensitivity": torch.log10(x["information sensitivity"])},
+            batched=True,
+            batch_size=BATCH_SIZE,
+        )
+    ),
+}

demo/utils/convert.py

@@ -0,0 +1,113 @@
+
+from typing import TYPE_CHECKING, Any, Iterable, List, Union
+
+if TYPE_CHECKING:
+    from pandas import DataFrame
+    from io import TextIOWrapper
+else:
+    DataFrame, TextIOWrapper = Any, Any
+
+from carabiner import cast, print_err
+from carabiner.pd import read_table
+import gradio as gr
+import numpy as np
+from schemist.converting import convert_string_representation
+from schemist.tables import converter
+
+from .config import MAX_ROWS
+from .interface import get_dropdown_options
+
+
+def load_input_data(
+    file: Union[TextIOWrapper, str], return_pd: bool = False) -> DataFrame:
+    file = file if isinstance(file, str) else file.name
+    print_err(f"Loading {file}")
+    df = read_table(file, nrows=MAX_ROWS)
+    print_err(f"{df.head()=}")
+    if return_pd:
+        return (df, gr.Dataframe(value=df, visible=True)), get_dropdown_options(df, str)
+    else:
+        return gr.Dataframe(value=df, visible=True), get_dropdown_options(df, str)
+    
+
+def _clean_split_input(strings: str) -> List[str]:
+    return [
+        s2.split(":")[-1].strip() 
+        for s in strings.split("\n") 
+        for s2 in s.split(",")
+    ]
+
+
+def _convert_input(
+    strings: str,
+    input_representation: str = 'smiles', 
+    output_representation: Union[Iterable[str], str] = 'smiles'
+) -> List[str]:
+    strings = _clean_split_input(strings)
+    converted = convert_string_representation(
+        strings=strings, 
+        input_representation=input_representation, 
+        output_representation=output_representation,
+    )
+    return {key: list(map(str, cast(val, to=list))) for key, val in converted.items()}
+
+
+def convert_one(
+    strings: str,
+    input_representation: str = 'smiles', 
+    output_representation: Union[Iterable[str], str] = 'smiles',
+):
+    import pandas as pd
+    output_representation = cast(output_representation, to=list)
+    for rep in output_representation:
+        message = f"Converting from {input_representation} to {rep}..."
+        gr.Info(message, duration=3)
+
+    df = pd.DataFrame({
+        input_representation: _clean_split_input(strings),
+    })
+
+    return convert_file(
+        df=df,
+        column=input_representation,
+        input_representation=input_representation,
+        output_representation=output_representation,
+    )
+
+
+def convert_file(
+    df: DataFrame, 
+    column: str = 'smiles',
+    input_representation: str = 'smiles',
+    output_representation: Union[str, Iterable[str]] = 'smiles'
+):
+    output_representation = cast(output_representation, to=list)
+    message = f"Converting from {input_representation} to {', '.join(output_representation)}..."
+    gr.Info(message, duration=5)
+    print_err(message)
+    print_err(df.shape)
+    print_err(df.head())
+
+    converted = convert_string_representation(
+        strings=df[column].tolist(), 
+        input_representation=input_representation, 
+        output_representation=output_representation,
+    )
+    converted = {key: cast(v, to=list) for key, v in converted.items()}
+    print_err(converted)
+    df = df.assign(**converted)
+    print_err(df)
+    df = df[
+        output_representation +
+        [col for col in df if col not in output_representation]
+    ]
+    print_err(df)
+    all_err = sum(item is None for item in converted)
+    message = (
+        f"Converted {df.shape[0]} molecules from "
+        f"{input_representation} to {output_representation} "
+        f"with {all_err} errors!"
+    )
+    print_err(message)
+    gr.Info(message, duration=5)
+    return df

demo/utils/drawing.py

@@ -0,0 +1,43 @@
+
+from typing import Iterable, List, Optional, Union
+from io import TextIOWrapper
+
+from carabiner import cast
+import gradio as gr
+from rdkit.Chem import Draw, Mol
+from schemist.converting import (
+    _FROM_FUNCTIONS, 
+    convert_string_representation, 
+    _x2mol,
+)
+
+def draw_one(
+    df,
+    smiles_col: str = "smiles",
+    legends: Optional[Union[str, Iterable[str]]] = None
+):
+    if legends is None:
+        legends = ["inchikey", "id", "pubchem_name"]
+    else:
+        legends = []
+    message = f"Drawing {df.shape[0]} molecules..."
+    gr.Info(message, duration=2)
+    _ids = {
+        col: df[col].tolist() 
+        for col in legends 
+        if col in df
+    }
+    mols = cast(_x2mol(df[smiles_col], "smiles"), to=list)
+    if isinstance(mols, Mol):
+        mols = [mols]
+    return Draw.MolsToGridImage(
+        mols,
+        molsPerRow=min(5, len(mols)), 
+        subImgSize=(600, 600),
+        legends=[
+            "\n".join(
+                _x if _x is not None else "" 
+                for _x in items
+            ) for items in zip(*_ids.values())
+        ],
+    )

demo/utils/interface.py

@@ -0,0 +1,253 @@
+
+
+from typing import Iterable, List, Optional, Union
+import csv
+import itertools
+import os
+import sys
+csv.field_size_limit(sys.maxsize)
+
+from carabiner import print_err
+import gradio as gr
+import nemony as nm
+import numpy as np
+import pandas as pd
+from rdkit.Chem import Draw, Mol
+from schemist.converting import _FROM_FUNCTIONS
+import torch
+
+from .config import (
+    DEVICE, 
+    DROPDOWN,
+    EXTRA_METRICS,
+    MODEL_REPOS,
+)
+
+
+def get_dropdown_options(df, _type = str):
+    if _type == str:
+        cols = list(df.select_dtypes(exclude=[np.number]))
+    else:
+        cols = list(df.select_dtypes([np.number]))
+    non_none = [col for col in cols if col is not None]
+    if len(cols) > 0:
+        default_value = non_none[0]
+    else:
+        default_value = ""
+    print_err(f"Dropdown default value is {default_value}")
+    return gr.update(
+        choices=cols, 
+        interactive=True, 
+        value=default_value, 
+        visible=True,
+        allow_custom_value=True,
+    )
+
+
+def _init_dropdown(
+    *args,
+    **kwargs
+):
+    defaults = {
+        "interactive": True,
+        "visible": True,
+        "render": False,
+    }
+    return gr.Dropdown(
+        *args,
+        **(defaults | kwargs),
+    )
+
+
+def _init_plot(
+    *args,
+    **kwargs
+):
+    defaults = {
+        "height": 500,
+        "visible": False,
+        "render": False,
+    }
+    return gr.ScatterPlot(
+        *args,
+        **(defaults | kwargs),
+    )
+
+def _initial_setup(
+    device=DEVICE, 
+    from_fn=_FROM_FUNCTIONS, 
+    repos=MODEL_REPOS, 
+    extras=EXTRA_METRICS,
+    dropdowns=DROPDOWN
+):
+
+    """Set up blocks.
+
+    """
+    print_err(f"Default torch device is {device}")
+
+    line_inputs = {
+        "format": _init_dropdown(
+            label="Input string format",
+            choices=list(from_fn),
+            value="smiles",
+        ),
+        "model": _init_dropdown(
+            label="model for prediction",
+            choices=list(repos["models"]),
+            value=list(repos["models"])[0],
+        ),
+        "species": _init_dropdown(
+            label="Species for prediction",
+            choices=list(dropdowns["species"]),
+            value=list(dropdowns["species"])[:1],
+            allow_custom_value=True,
+        ),
+        "extras": gr.CheckboxGroup(
+            label="Extra metrics (Doubtscore & Information Sensitivity can increase calculation time to a couple of minutes!)",
+            choices=list(extras),
+            value=list(extras)[:2],
+            interactive=True,
+            render=False,
+        ),
+        "strings": gr.Textbox(
+            label="Input",
+            placeholder="Paste your molecule here, one per line.",
+            lines=2,
+            interactive=True,
+            submit_btn=True,
+            render=False,
+        ),
+    }
+    output_line = gr.DataFrame(
+        label="Predictions (scroll left and right)",
+        interactive=False,
+        visible=True,
+        render=False,
+    )
+    download_single = gr.DownloadButton(
+        label="Download predictions",
+        visible=True,
+        render=False,
+    )
+    drawing = gr.Image(
+        label="Chemical structures",
+        render=False,
+    )
+
+    file_inputs = {
+        "file": gr.File(
+            label="Upload a table of chemical compounds here",
+            file_types=[".xlsx", ".csv", ".tsv", ".txt"],
+            render=False,
+        ),
+        "column": _init_dropdown(
+            label="Input column name",
+            choices=[],
+            allow_custom_value=True,
+        ),
+        "format": _init_dropdown(
+            label="Input string format",
+            choices=list(from_fn),
+            value="smiles",
+        ),
+        "species": [
+            _init_dropdown(
+                label="Species 1 for prediction",
+                choices=list(dropdowns["species"]),
+                value=list(dropdowns["species"])[0],
+                allow_custom_value=True,
+            ),
+            _init_dropdown(
+                label="Species 2 for prediction",
+                choices=list(dropdowns["species"]),
+                value=None,
+                allow_custom_value=True,
+            ),
+        ],
+        "extras": gr.CheckboxGroup(
+            label="Extra metrics (Information Sensitivity can increase calculation time)",
+            choices=list(extras),
+            value=list(extras)[:2],
+            interactive=True,
+            render=False,
+        ),
+    }
+
+    input_dataframe = gr.Dataframe(
+        label="Input data",
+        max_height=500,
+        visible=True,
+        interactive=False,
+        buttons=[
+            "fullscreen",
+            "copy",
+        ],
+        show_search="filter",
+        max_chars=45,
+        render=False,
+    )
+    download = gr.DownloadButton(
+        label="Download predictions",
+        visible=False,
+        render=False,
+    )
+    plot_button = gr.Button(
+        value="Plot!",
+        visible=False,
+        render=False,
+    )
+
+    left_plot_inputs = {
+        "observed": _init_dropdown(
+            label="Observed column (y-axis) for left plot",
+            choices=[],
+            value=None,
+            allow_custom_value=True,
+        ),
+        "color": _init_dropdown(
+            label="Color for left plot",
+            choices=[],
+            value=None,
+            allow_custom_value=True,
+        )
+    }
+
+    right_plot_inputs = {
+        "x": _init_dropdown(
+            label="x-axis for right plot",
+            choices=[],
+            value=None,
+            allow_custom_value=True,
+        ),
+        "y": _init_dropdown(
+            label="y-axis for right plot",
+            choices=[],
+            value=None,
+            allow_custom_value=True,
+        ),
+        "color": _init_dropdown(
+            label="Color for right plot",
+            choices=[],
+            value=None,
+            allow_custom_value=True,
+        )
+    }
+    plots = {
+        "left": _init_plot(),
+        "right": _init_plot(),
+    }
+
+    return (
+        line_inputs, 
+        output_line, 
+        download_single,
+        drawing,
+        file_inputs, 
+        input_dataframe, 
+        download,
+        plot_button,
+        left_plot_inputs, 
+        right_plot_inputs, 
+        plots,
+    )

demo/utils/plots.py

@@ -0,0 +1,62 @@
+from typing import List, Optional
+
+from carabiner import print_err
+import gradio as gr
+import numpy as np
+
+
+def log10_if_all_positive(df, col):
+    if np.all(df[col] > 0.):
+        df[col] = np.log10(df[col])
+        title = f"log10[ {col} ]"
+    else:
+        title = col
+    return title, df
+
+
+def plot_x_vs_y(
+    df,
+    x: str,
+    y: str,
+    color: Optional[str] = None,
+):  
+    message = f"Plotting x={x}, y={y}, color={color}..."
+    gr.Info(message, duration=10)
+    print_err(f"{df.head()=}")
+    y_title = y
+    cols = ["id", "inchikey", "smiles", "mwt", "clogp", x, y]
+    if color is not None and color not in cols:
+        cols.append(color)
+    cols = list(set(cols))
+    x_title, df = log10_if_all_positive(df, x)
+    y_title, df = log10_if_all_positive(df, y)
+    color_title, df = log10_if_all_positive(df, color)
+
+    return gr.update(
+        value=df[cols],
+        x=x,
+        y=y,
+        color=color,
+        x_title=x_title,
+        y_title=y_title,
+        color_title=color_title,
+        tooltip="all",
+        visible=True,
+    )
+
+
+def plot_pred_vs_observed(
+    df,
+    species: str,
+    observed: str,
+    color: Optional[str] = None,
+):  
+    print_err(df.head())
+    xcol = f"Predicted MIC (µM): {species}"
+    ycol = observed
+    return plot_x_vs_y(
+        df,
+        x=xcol,
+        y=ycol,
+        color=color,
+    ) 

demo/utils/predict.py

@@ -0,0 +1,214 @@
+from typing import TYPE_CHECKING, Any, Iterable, List, Optional, Union
+if TYPE_CHECKING:
+    from pandas import DataFrame
+    from io import TextIOWrapper
+else:
+    DataFrame, TextIOWrapper = Any, Any
+
+from carabiner import cast, print_err
+import gradio as gr
+import numpy as np
+
+from .convert import convert_file, convert_one
+from .config import CACHE, EXTRA_METRICS, MAX_ROWS, MODELBOXES
+from .interface import get_dropdown_options
+
+
+def _prediction_loop(
+    df: DataFrame,
+    species: str,
+    predict: Union[Iterable[str], str] = 'smiles', 
+    extra_metrics: Optional[Union[Iterable[str], str]] = None
+) -> DataFrame:
+    # species_to_predict = cast(predict, to=list)
+    prediction_cols = []
+    if extra_metrics is None:
+        extra_metrics = []
+    else:
+        extra_metrics = cast(extra_metrics, to=list)
+
+    this_modelbox = MODELBOXES["Wild type"]
+    this_features = this_modelbox._input_cols
+    this_labels = this_modelbox._label_cols
+    this_use_context = this_modelbox._use_context
+    this_prediction_input = (
+        df
+        .assign(**{
+            label: np.nan 
+            for label in this_labels
+        })
+    )
+    print_err(f"{this_features=}", f"{this_labels=}", f"{this_use_context=}")
+    print_err(f"{this_prediction_input=}")
+    print_err(f"{this_modelbox=}")
+
+    prediction = np.asarray(
+        this_modelbox.predict(
+            data=this_prediction_input,
+            aggregator="mean",
+            cache=CACHE,
+        )
+        .with_format("numpy")
+        [this_modelbox._prediction_key]
+    ).flatten()
+    print_err(f"{prediction=}")
+    this_col = f"Predicted MIC (µM): {species}"
+    df[this_col] = np.power(10., -prediction) * 1_000_000.
+    prediction_cols.append(this_col)
+    this_col = f"Predicted MIC (µg / mL): {species}"
+    df[this_col] = np.power(10., -prediction) * 1000. * df["mwt"]
+    prediction_cols.append(this_col)
+
+    for extra_metric in extra_metrics:
+        message = f"Calculating {extra_metric}"
+        print_err(message), gr.Info(message, duration=10)
+        # this_modelbox._input_training_data = this_modelbox._input_training_data.remove_columns([this_modelbox._in_key])
+        this_col = f"{extra_metric}"
+        prediction_cols.append(this_col)
+        print_err(">>>", this_modelbox._input_training_data)
+        print_err(">>>", this_modelbox._input_training_data.format)
+        print_err(">>>", this_modelbox._in_key, this_modelbox._out_key)
+        this_extra = (
+            EXTRA_METRICS[extra_metric](
+                this_modelbox,
+                this_prediction_input,
+            )
+            .with_format("numpy")
+        )
+        df[this_col] = this_extra[this_extra.column_names[-1]]
+
+    return prediction_cols, df
+
+
+def predict_one(
+    strings: str,
+    species: str = "Escherichia coli",
+    input_representation: str = 'smiles', 
+    predict: Union[Iterable[str], str] = 'smiles', 
+    extra_metrics: Optional[Union[Iterable[str], str]] = None,
+    return_pd: bool = False
+):
+    prediction_df = convert_one(
+        strings=strings,
+        input_representation=input_representation,
+        output_representation=[
+            'id', 
+            'pubchem_name', 'pubchem_id', 
+            'smiles', 'inchikey', "mwt", "clogp",
+        ],
+    )
+    prediction_df["full_strain_name"] = species
+    prediction_df["mic_method"] = "Broth microdilution"
+    prediction_cols, prediction_df = _prediction_loop(
+        prediction_df,
+        species=species,
+        predict=predict,
+        extra_metrics=extra_metrics,
+    )
+    df = prediction_df[
+        [
+            'id', #'pubchem_name', 'pubchem_id'
+        ] 
+        + prediction_cols 
+        + ['smiles', 'inchikey', "mwt", "clogp"]
+    ]
+    gradio_opts = {
+        "label": "Predictions",
+        "value": df,
+        "pinned_columns": 3,
+        "visible": True,
+        "wrap": True,
+        "column_widths": [120] * 3 + [250] * (prediction_df.shape[1] - 3),
+    }
+    if return_pd:
+        return df, gr.update(**gradio_opts)
+    else:
+        return gr.update(**gradio_opts)
+
+
+def predict_file(
+    df: DataFrame, 
+    column: str = 'smiles',
+    input_representation: str = 'smiles',
+    predict: str = 'smiles', 
+    predict2: Optional[str] = None, 
+    extra_metrics: Optional[Union[Iterable[str], str]] = None,
+    return_pd: bool = False
+):
+    predict = cast(predict, to=list)
+    if predict2 is not None and predict2 in MODELBOXES:
+        predict += cast(predict2, to=list)
+    if extra_metrics is None:
+        extra_metrics = []
+    else:
+        extra_metrics = cast(extra_metrics, to=list)
+
+    if df.shape[0] > MAX_ROWS:
+        message = f"Truncating input to {MAX_ROWS} rows"
+        print_err(message), gr.Info(message, duration=15)
+        df = df.iloc[:MAX_ROWS]
+
+    prediction_df = convert_file(
+        df,
+        column=column,
+        input_representation=input_representation,
+        output_representation=["id", "smiles", "inchikey", "mwt", "clogp"],
+    )
+    preds = []
+    pred_cols = []
+    for _species in predict:
+        prediction_df["full_strain_name"] = _species
+        prediction_df["mic_method"] = "Broth microdilution"
+        prediction_cols, predicted = _prediction_loop(
+            prediction_df,
+            species=_species,
+            predict=predict,
+            extra_metrics=extra_metrics,
+        )
+        preds.append(predicted)
+        pred_cols += prediction_cols
+    prediction_df = preds[0]
+    for _pred in preds[1:]:
+        prediction_df = prediction_df.merge(_pred, how="left")
+    pred_cols = sorted(set(pred_cols))
+    print_err(f"{prediction_df=}")
+    left_cols = ['id', 'inchikey']
+    end_cols = ["smiles", "mwt", "clogp"] 
+    main_cols = set(
+        left_cols 
+        + end_cols
+        + [column] 
+        + prediction_cols
+    )
+    other_cols = list(set(prediction_df) - main_cols)
+    return_cols = (
+        left_cols 
+        + [column] 
+        + prediction_cols 
+        + other_cols 
+        + end_cols
+    )
+    deduplicated_cols = []
+    for col in return_cols:
+        if not col in deduplicated_cols:
+            deduplicated_cols.append(col)
+    prediction_df = prediction_df[deduplicated_cols]
+
+    plot_dropdown = get_dropdown_options(prediction_df, _type="number")
+    plot_dropdown = tuple(
+        get_dropdown_options(prediction_df, _type="number")
+        for _ in range(5)
+    )
+    gradio_opts = {
+        "label": "Predictions",
+        "value": prediction_df,
+        "pinned_columns": 3,
+        "visible": True,
+        "wrap": True,
+        "column_widths": [120] * 3 + [250] * (prediction_df.shape[1] - 3),
+    }
+
+    if return_pd:
+        return ((prediction_df, gr.update(**gradio_opts)), plot_dropdown)
+    else:
+        return (gr.update(**gradio_opts), plot_dropdown)

demo/utils/routines.py

@@ -0,0 +1,78 @@
+
+
+from typing import Iterable, Optional, Union
+import os
+
+from carabiner import print_err
+import gradio as gr
+import nemony as nm
+import pandas as pd
+
+from .config import CACHE
+from .convert import load_input_data
+from .predict import predict_one, predict_file
+from .drawing import draw_one
+
+
+def download_table(
+    df: pd.DataFrame
+) -> str:
+    df_hash = nm.hash(pd.util.hash_pandas_object(df).values)
+    filename = os.path.join(CACHE, "downloads", f"predicted-{df_hash}.csv")
+    if not os.path.exists(os.path.dirname(filename)):
+        os.makedirs(os.path.dirname(filename))
+    df.to_csv(filename, index=False)
+    return gr.update(
+        value=filename, 
+        visible=True,
+    )
+
+
+def _predict_then_draw_then_download(
+    strings: str,
+    input_representation: str = 'smiles', 
+    predict: Union[Iterable[str], str] = 'smiles', 
+    extra_metrics: Optional[Union[Iterable[str], str]] = None,
+    smiles_col: str = "smiles",
+    legends: Optional[Union[str, Iterable[str]]] = None
+):
+    df, gr_df = predict_one(
+        strings=strings,
+        input_representation=input_representation, 
+        predict=predict, 
+        extra_metrics=extra_metrics,
+        return_pd=True,
+    )
+    img = draw_one(
+        df,
+        smiles_col="smiles",
+    )
+    return gr_df, img, download_table(df)
+
+
+def _load_then_predict_then_download_then_reveal_plot(
+    file: str,
+    column: str = 'smiles',
+    input_representation: str = 'smiles',
+    predict: str = 'smiles', 
+    predict2: Optional[str] = "", 
+    extra_metrics: Optional[Union[Iterable[str], str]] = None
+):
+    (df, df_gr), col_opts = load_input_data(
+        file, 
+        return_pd=True,
+    )
+    (df, df_gr), plot_opts = predict_file(
+        df,
+        column=column,
+        input_representation=input_representation,
+        predict=predict,
+        predict2=None if predict2 == "" else predict2,
+        extra_metrics=extra_metrics,
+        return_pd=True,
+    )
+    print_err(f"{df.head()=}")
+    return (
+        df_gr, 
+        download_table(df),
+    ) + plot_opts

example-data/liu23-abau-1000.csv

@@ -1,1001 +0,0 @@
-Name,SMILES,Mean,id
-BRD-K53797291,CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.908936353,10022636
-BRD-A28152839,NC[C@H](c1ccco1)N1CCCCCC1,0.882449073,10030376
-RETINYL ACETATE,CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0.96525,10034901
-BRD-K08390999,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.91741534,10054992
-BRD-K35260788,CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1,0.918583145,10073997
-BRD-K10532574,COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O,0.843304982,10077320
-BRD-K25541557,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,1.029785472,10096154
-FASUDIL HYDROCHLORIDE,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.10255,10118816
-BRD-K93812437,CC(C)CSc1ncnc2scc(-c3ccccc3)c12,0.920372946,10123403
-FLUNARIZINE HYDROCHLORIDE,Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,1.1277,10128636
-BRD-K98120803,O=c1[nH][nH]c(=S)n1C1CC1,0.821173326,10128916
-BRD-K14444135,CCc1c(C)[nH]c(=S)c(C#N)c1C,1.101745346,10135214
-TROCLOSENE SODIUM,O=c1[n-]c(=O)n(Cl)c(=O)n1Cl.[Na+],1.06905,10139174
-FLUNISOLIDE,CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CO)O1,0.988545,10152717
-BRD-K27341164,CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21,1.053935365,10156337
-BRD-K81861378,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCC[N+](C)(C)C)[C@@H](c3cccc(OCCO)c3)N2C1=O,0.937804008,10166109
-BRD-A44050796,CCCC12CN3CC(CCC)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)CO)C2=O,1.004943319,10177668
-BRD-K32182886,CCOC(=O)C(=O)N(C)CC(OC)OC,0.924836658,10188371
-BRD-K12661689,NNC(=O)CCCCC(=O)NO,1.00265807,10189283
-BRD-A97233004,O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1C[C@@H]1c1ccccc1,0.867131086,10201613
-AMIKACIN HYDRATE,NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)C1O.O,0.160165,10243326
-BRD-K65706024,CCCc1cc(=O)oc2cc3occ(-c4ccccc4)c3cc12,1.06730056,10251454
-ACETYLSALICYLANILIDE,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.978645,10256550
-BRD-K86038427,NC(=O)c1c(Cl)ncc2c1NCC2,0.94954286,10271858
-CHOLESTEROL,CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0.988825,10286173
-BRD-A29676772,CS(=O)(=O)N[C@@H](C(=O)O)c1ccccc1,1.122081578,10286699
-BRD-K11992628,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12,0.987607716,10290044
-BRD-K86127590,Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12,0.990104445,10293250
-BRD-K84586608,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C,1.145081588,10294981
-BRD-A22796662,CCOC(=O)[C@H]1CNC(=S)N[C@@]1(C)O,1.08941645,10305156
-MELPHALAN,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0.98191,10313878
-NITARSONE,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.711655,10327055
-CHLORMIDAZOLE,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,0.144655,10365440
-BRD-K34924042,O=C(COc1ccc(Cl)cc1Cl)NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21,0.884292285,10365517
-BRD-K37708444,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1,0.892501107,10371711
-BRD-K90895072,COc1ncnc(OC)c1C,1.155229805,10372696
-BRD-K58837353,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.960375353,10387536
-SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.9654,10392769
-BRD-K83378153,CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1,1.149910071,10396440
-BRD-K07968538,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1,0.856061319,10396502
-BRD-K92700781,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1,1.011328706,10413505
-BRD-K18365442,O=C(NCC(F)(F)F)[C@@H]1c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1,0.985158817,10432421
-PIRACETAM,NC(=O)CN1CCCC1=O,1.30045,10435699
-BRD-A66476287,NCC[C@H]1COc2ccccc2O1,0.956857459,10464192
-BRD-K04695623,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,1.024197361,10476529
-BRD-K47234214,COc1cc(N)ccc1N1CCCS1(=O)=O,0.961889359,10502874
-BRD-K17075055,COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.325727125,10510048
-BRD-K27654333,Cc1ccc2nc(-c3ccco3)[nH]c2c1,0.925806932,10514654
-BRD-K13226714,CC(C)[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)C(C)C,0.894477285,10515430
-BRD-K81736443,COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1,0.974594232,10526081
-BRD-K28036193,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,1.336167451,10529722
-BRD-A35329938,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H]3[C@H](c4ccccc4)ON(C)[C@H]3[C@@H]2Cc2ccccc2)cc1,0.965660352,10535793
-BRD-A29465447,CC(C)(C)N1C[C@H](C(=O)O)CC1=O,1.071280491,10538813
-BRD-K22986903,O=C(C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1,1.101173136,10541847
-BRD-A27389140,O=c1cccc2n1C[C@@H]1C[C@H]2CN(CCO)C1,1.026373945,10554865
-BRD-K23622991,CCNC(=O)C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1,0.89461199,10556309
-ETHYL PARABEN,CCOC(=O)c1ccc(O)cc1,1.1304,10568621
-BRD-K06469010,COC(=O)[C@@H](N)Cc1ccc(-n2cc(CCC(=O)NO)nn2)cc1,0.522953374,10571857
-PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O,1.2337,10587219
-BRD-K75399175,Cn1c(=O)c2c(ncn2CCCN)n(C)c1=O,0.927962706,10598047
-BRD-K54107224,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)S(C)(=O)=O,0.837588407,10600684
-BRD-A67761862,NNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,0.978114953,10607267
-BRD-A93446780,NCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1ccccc1,0.96608357,10625536
-BRD-A34274278,CC(=O)N(O)CCC[C@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCN(O)C(C)=O)NC(=O)[C@@H](CCCN(O)C(C)=O)NC1=O,1.119013035,10636988
-BRD-K29973433,O=C(O)CCSc1n[nH]c(=O)[nH]c1=O,1.095604742,10640273
-BRD-A54472601,Cc1nccn1C[C@H](C)C(=O)O,1.014001163,10656316
-BRD-K48590501,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1,1.165804349,10657441
-BRD-K63272995,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N[C@@H]1CCN(Cc2ccccc2)C1,1.112592963,10670091
-BRD-K80038406,CNC(=O)C(=O)NCCc1c[nH]c2ccccc12,1.057168845,10674530
-BRD-K17113070,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1,1.004216792,10713215
-MECYSTEINE HYDROCHLORIDE,COC(=O)C(N)CS.Cl,0.984215,10723316
-BRD-K12568021,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccccn1,1.008794703,10726263
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-BRD-K92267229,COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.795595188,10751530
-BRD-K82004476,CC(C)(C)C(=O)Nc1ccccc1F,0.939840595,10756467
-BRD-A75771022,C[C@H]1C[C@H]2N[C@@H]3C(=O)NC(=O)N[C@H]3N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]2C[C@@H]1C,0.952615205,10761833
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-TETRABENAZINE ,COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,1.02168,10793718
-BRD-K81509470,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)NCC(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.005429374,10829902
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-BENURESTAT,O=C(CNC(=O)c1ccc(Cl)cc1)NO,0.95979,10859329
-BRD-K25778306,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1,1.117345483,10864245
-ERGOCALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,1.28595,10865770
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-DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,1.133285,10895963
-BRD-K52020312,Cc1ncc([N+](=O)[O-])n1CCO,0.917074366,10900011
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-BRD-K62299351,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F,0.90360288,10910417
-BRD-K43391255,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1,0.952079823,10926469
-NOCODAZOLE,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,0.97111,10947089
-BRD-K28099217,CCN1CCN(C(=O)/C=C\C(=O)O)CC1,1.074998941,10952487
-BRD-K41880142,COc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.156037261,10953299
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-BRD-A06401864,CCOC(=O)[C@H]1CC(CC2OCCO2)=NO1,1.020809494,10965375
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-BRD-K94280521,COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1,1.065263779,11005026
-DETOMIDINE HYDROCHLORIDE,Cc1cccc(Cc2c[nH]cn2)c1C.Cl,0.84639,11012594
-BRD-K48354856,c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,1.035725406,11018192
-BRD-A43150328,C=C(C)[C@]1(O)OC(=O)C=C1OC,0.951276982,11020944
-BRD-K63299611,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,0.966801979,11028899
-BRD-K86431655,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.905903879,11046065
-PHLORETIN,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,1.1611,11063944
-BRD-K84710925,C=c1ccc(S(=O)(=O)N2CCCC2)cc1=C1NN=C2c3ccccc3C(C)=NN21,1.013910368,11071265
-BRD-K61122318,N#CCSc1ncnc2c1cnn2CCO,1.165646032,11074540
-BRD-K11715228,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,0.831600933,11082128
-BRD-A94381689,COC(=O)[C@H]1O[C@@H]2C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@H]3O[C@@]2(O)[C@@H](O)[C@@H]1O,1.073203725,11085223
-BRD-K04972048,COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccccc4OC)CC[C@@H]32)cc1,0.952707291,11090555
-beta-AMYRIN,CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1,0.90136,11092199
-SUBERIC ACID,O=C(O)CCCCCCC(=O)O,0.99973,11128685
-BRD-A87658493,O=C(NC[C@@H](O)CO)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,0.718498854,11140526
-BRD-K28910494,NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1ccc(O)cc1,0.849581261,11146280
-BRD-K30756370,O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCCCN1CCOCC1,1.058390154,11149848
-BRD-K38828664,Cc1ccc(S[C@]2(C(=O)O)CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(CO)cc2)cc1,0.92489014,11156153
-BRD-K64477859,CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21,0.891684718,11177011
-RAMELTEON,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,1.4369,11198247
-BRD-K12513087,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O,0.670419563,11210127
-BRD-K75623377,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,0.99536881,11213659
-CHRYSIN DIMETHYL ETHER,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,1.09518,11221748
-BRD-A58151853,Cn1cccc1[C@@H](CN)N1CCc2ccccc2C1,0.925912948,11237489
-BRD-K33509561,COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.172211597,11238332
-BRD-K41736552,O=C(O)C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1,0.931302986,11264392
-BRD-K08107656,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,1.129649736,11276935
-BRD-K80684056,C[C@]12C(=O)OC(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1,1.096611841,11288785
-OXYCLOZANIDE,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,0.6813,11341486
-BRD-K11428617,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.046140786,11360587
-BRD-K12117129,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@H]32)cc1,0.960129667,11374335
-"ABSCISIC ACID (cis,trans; +/-)",CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,1.08628,11383243
-BRD-A19645253,CN1CCc2cc([C@H](CN)N(C)C)ccc21,0.991048414,11383892
-BRD-K20875709,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.905167075,11395468
-BRD-K80745893,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O,1.01782503,11464335
-DIFLUBENZURON,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,1.2595,11489131
-BRD-K15301067,CN1C(=O)/C(=C\NCc2ccccc2)C(=O)c2c1n(C)c(=O)n(C)c2=O,1.000270828,11497054
-IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.997065,11499288
-PERINDOPRILAT,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O,1.064375,11526898
-GUANFACINE HYDROCHLORIDE,Cl.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0.81857,11562766
-ARTEPAULIN,CC1C(=O)O[C@H]2C1CCC1(C)CCC(=O)[C@@H](C)[C@H]21,0.945835,11564088
-BRD-A28408499,C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN,0.982941071,11616796
-XANTHURENIC ACID,O=C(O)c1cc(O)c2cccc(O)c2n1,0.89469,11636623
-MUPIROCIN,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0.96885,11723572
-ITRACONAZOLE HYDROCHLORIDE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.Cl.Cl,1.39355,12363263
-BRD-K01890082,COC(=O)c1cc(=O)[nH]c2c1c(=O)n(C)c(=O)n2C,1.138164247,12479119
-METHYL EUDESMATE,COC(=O)c1cc(OC)c(OC)c(OC)c1,0.94375,12597837
-METHYLENE BLUE,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.[Cl-],1.17535,12618018
-BRD-K01082603,CCCN(C)C[C@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.964397324,12690948
-BRD-K94936075,CC(C)(CO)NC(=O)C(=O)NC1CC1,1.042484817,12806382
-BRD-K64449381,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2,0.99837407,12894232
-ADENOSINE 5-MONOPHOSPHATE,Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0.89844,13122042
-BRD-A66746621,C[C@@H](O)c1ccc2ccccc2c1,0.829489293,13141194
-BRD-K88651525,C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc([C@H](O)c3ccccc3)nn2)O[C@@]12C(=O)N(c1ccccc1)c1ccccc12,0.949262237,13249348
-LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],0.85222,13424335
-BRD-A31685853,O=C(O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1,1.079723925,13476708
-BRD-K10134498,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.858526519,13611305
-CYPROHEPTADINE HYDROCHLORIDE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl,0.96504,13970665
-METHYL DEOXYCHOLATE,COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C,0.918775,14039487
-DILOXANIDE FUROATE,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0.88792,14063087
-BRD-K84803513,O=C(CCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,0.937465921,14175312
-TOLFENAMIC ACID,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0.941945,14259122
-CLINDAMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl,0.48934,14715171
-BRD-K25520808,COc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccc(OCCO)cc3)[C@]13C(=O)Nc1ccc(C#CC4(O)CCCCCC4)cc13)CC2,1.342945281,14786535
-BRD-K94520238,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl,0.998817561,14858818
-AZAPERONE,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0.875915,14988858
-BRD-K21491412,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1OC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.082049431,15459492
-BRD-K75533297,COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,1.054641838,15576481
-BRD-K34566599,CC1=NCC[C@@H](C(=O)O)N1,1.02483494,15642314
-BRD-K19590321,CC1(C)C(=O)NCCN1C(=O)Cc1ccccc1,1.003311447,15753345
-BRD-K53415253,Cc1nnc(=O)[nH]c1NNc1ccccc1,0.745357775,15819884
-BRD-A08636822,CC(C)C[C@@H](NC(=O)[C@@H](C)N)C(=O)O,0.9251293,15964400
-BRD-K73771198,COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@H](CO)O1,0.966489088,15968989
-BRD-K36605987,O=C(O)c1cncc(C(=O)O)c1,0.990512953,16003438
-BRD-K68091240,COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1,1.161042225,16121056
-BRD-K95215839,O=C(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1ccccn1,0.810663291,16148887
-BRD-A42759514,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CCl,1.062286133,16387302
-BRD-K65204698,CC(C)NC(=O)Cn1ccc([N+](=O)[O-])n1,1.044049342,16431547
-MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.89446,16505926
-BRD-K01779413,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.881925243,16552250
-BRD-K71131721,CC(=O)N(C)c1nc(N)n(-c2ccccc2)n1,0.90140543,17070667
-EPICATECHIN MONOGALLATE,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.8893,17100743
-BRD-K45353197,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.172437824,17145577
-METICRANE,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,1.040275,17149417
-BRD-K05280065,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.15241213,17238073
-BRD-K62166110,CCCCC1C(=O)NC(=S)NC1=O,0.800128191,17771639
-BRD-K68594563,CCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1,1.210493794,17798575
-BUDESONIDE,CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1,1.02443,17817607
-BRD-K31787077,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1OC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.997381501,17913418
-BRD-K51202492,COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cc(F)ccc1F)O2,1.043884108,18053165
-BRD-K98185425,NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1,1.146150031,18068053
-BRD-K91636771,NNC(=O)c1cccc(C(=O)NO)c1,0.820977634,18177065
-BRD-K35662788,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1,1.066917416,18215543
-METHYLXANTHOXYLIN,COc1cc(OC)c(C(C)=O)c(O)c1C,1.2372,18367436
-BRD-K85686863,NCCCc1nc2c(s1)CCCC2,0.988913281,18387947
-BRD-K04991559,CNc1[nH]cnc(=S)c1N,0.882849629,18437934
-DIBENZOTHIOPHENE,c1ccc2c(c1)sc1ccccc12,1.35355,18483651
-BRD-K30781623,O=C(C[C@@H]1CC=CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@@H](CO)Cc1ccccc1,0.961966758,18618241
-BRD-K74115509,CC(=O)OCCn1c(=O)[nH]c(=O)c2nsnc21,0.907503231,18743074
-TETRAHYDROCORTISONE-21-ACETATE,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C,1.010505,18781602
-BRD-K34458985,CSc1cc(-c2ccc(Cl)cc2)nc(-c2cccs2)c1,1.165641543,18804820
-DICHLORODIPHENYLTRICHLOROETHANE,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1.3386,18929888
-BRD-K98207907,CCOC(=O)CNC(=O)c1cc(C)on1,1.110694382,19141108
-BRD-K69178842,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)N1CCOCC1,1.096034514,19233795
-BRD-A58707671,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](CC(=O)N(C)C)[C@@H]3C(=NO[C@H]3c3ccccc3)[C@@H]2Cc2ccccc2)cc1,1.146431549,19310668
-BRD-K93433156,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0.812591378,19407139
-BRD-K13274470,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,0.855036432,19672769
-BRD-A03898562,C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@H]5OC=C[C@]45O)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32,0.99633078,19904358
-BRD-K09880540,COc1ccc(COC[C@]23NC(=S)N[C@H](c4ccccc4O2)[C@H]3COC(=O)NCCCCCC(=O)NO)cc1,0.961323497,19954890
-BRD-A32619123,COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1,1.013910336,20320435
-BRD-K64931368,NCCCCCC(=O)O,0.865781168,20440471
-SULFINPYRAZONE,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0.963335,20506405
-BRD-K86845618,CCC(=O)N[C@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO,1.069659847,20516231
-BRD-K21337657,NCC1(c2c(F)cc(F)cc2F)CC1,1.000640866,20586360
-ACIPIMOX,Cc1cnc(C(=O)O)c[n+]1[O-],0.93823,20609180
-BRD-K45542189,CCN(CC)C(=O)N1CCN(C)CC1,1.021762999,20623291
-ZALCITABINE,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0.93434,20635414
-DEOXYCHOLIC ACID,CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C,1.039325,20891235
-BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.76524,20961843
-BRD-K62100732,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,1.08606626,21009387
-CYCLOPAMINE,CC1=C2CC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0.939555,21009469
-BRD-K66642596,Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12,0.978366283,21104351
-BRD-K35560035,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,1.084166347,21131629
-BRD-K49431998,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccccn1,1.009830966,21257705
-FUSIDIC ACID,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,0.535155,21483431
-MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.98251,21531110
-BRD-K92314879,COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1,1.058659941,21695547
-BRD-A44108104,C[C@@H]1O[C@H](O[C@@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,1.024097574,21737374
-BRD-K95048194,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,1.02530029,21906635
-OXYMATRINE,O=C1CCC[C@H]2[C@@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@H]34,0.881165,22359460
-BRD-A65882313,Cc1nc(C2C(=N)N([C@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)sc1C,0.916430302,22711053
-BRD-K94877553,O=C(O)/C=C/C(=O)NCc1ccccc1,1.172599455,23020741
-BRD-K05446261,O=C(O)c1cnc(N2CCCC2)nc1,0.972075522,23214687
-CYCLOVERATRYLENE,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.97378,23341536
-BRD-K94726713,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO,0.968356563,23410092
-LEVOCARNITINE,C[N+](C)(C)C[C@H](O)CC(=O)[O-],1.00228,23789084
-BRD-A11731480,NC(=O)N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C(c3ccc(CO)cc3)=C[C@H]2N(Cc2cc3c(cc2Br)OCO3)[C@@H]1C1CC1,1.007675258,23929564
-BRD-K71971817,NCCNC(=O)c1nc(-c2ccc(Br)o2)no1,1.017579408,23968336
-BRD-K30917364,COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.73626813,24005200
-ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0.976655,24031907
-BRD-K87276639,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.077594228,24076486
-BRD-K44891661,Cc1ccc(CNS(=O)(=O)N(C)C)cc1,0.912210881,24094185
-BRD-K64404108,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,0.997323807,24404410
-BRD-K22999390,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1,1.115392151,24425884
-BRD-K81941819,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21,0.835060105,24454071
-CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.90252,24471819
-BRD-K67694126,O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1,0.992305812,24486123
-BRD-A85860691,CN1C(=O)[C@@]23C[C@]4([C@@]56C[C@]78SS[C@](CO)(C(=O)N7[C@@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@@]1(CO)SS3,0.334829517,24604067
-CASANTHRANOL [cascaroside A shown],O=C1c2c(O)cc(CO)cc2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21,0.93001,24604858
-BRD-K45832406,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12,0.963296153,24699476
-BRD-A36596439,NC[C@H](c1ccco1)N1CCc2ccccc2C1,0.891449285,24803856
-BRD-K44004565,COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O,1.042352296,24819093
-BRD-K86547467,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3cc(Cl)cc(Cl)c3)O2)CC1,0.807037714,24850761
-BRD-A85137183,C/C=C\C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1,0.899837721,25017774
-BENZOIC ACID,O=C(O)c1ccccc1,0.96641,25058997
-BRD-K76980120,C=CC(=O)NC(C)(C)CCN1CCOCC1,1.132442215,25371601
-BRD-K84349953,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C,0.812290459,25480735
-"EPHEDRINE (1R,2S) HYDROCHLORIDE",CN[C@@H](C)[C@H](O)c1ccccc1.Cl,0.968125,25680203
-BRD-K33483665,CN(C)CC(=O)N[C@H]1CC[C@@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO,0.963327609,25685023
-BRD-K54675212,[N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],1.041761788,25713653
-OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.1544,25772369
-BRD-A83230984,NNC(=O)C1[C@H]2CCCC[C@@H]12,0.887117779,25799472
-CARBIMAZOLE,CCOC(=O)n1ccn(C)c1=S,1.12495,25890910
-CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl,0.82833,25959006
-BRD-K47912611,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C,0.775227082,26163892
-BRD-K63369802,C[C@H](N)C(=O)N1CCc2ccccc2C1,1.06157023,26226154
-AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.[Na+],0.926415,26292191
-BRD-K47206496,COc1ccc(COC[C@]23N=C4SCc5ccccc5CN4[C@H](c4ccccc4O2)[C@H]3COC(=O)NCCCCCC(=O)NO)cc1,0.889819504,26384523
-BRD-K87324699,CO[C@H]1O[C@H](COC(=O)NCCCCCC(=O)NO)[C@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1,1.081749149,26384924
-BRD-K47426806,CO[C@H](CCO)[C@H](O)c1ccc(O)c(F)c1,1.03607223,26410124
-BRD-K18245465,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,0.931725035,26424545
-BRD-K29920226,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,1.153236129,26617984
-BRD-K32831741,CCOC(=O)OC[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(COC(=O)NCCCCCC(=O)NO)Oc1ccccc12,0.98115401,26995214
-BRD-K34546188,CS(=O)(=O)N1CCc2ccc(N)cc2C1,1.016019953,27108269
-BRD-K15217198,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.982824921,27208895
-BRD-K60932633,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,0.998111787,27281548
-NIMUSTINE HYDROCHLORIDE,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1.Cl,1.00189,27394533
-BRD-K30594474,Cn1c(N)c(C(=O)c2ccco2)c(=O)n(C)c1=O,1.012906555,27439420
-BRD-K13318275,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)Cc1ccc2c(c1)OCO2,1.056217359,27697380
-BRD-A08081970,O=C(O)[C@H]1CCS(=O)(=O)C1,1.125041803,27780371
-BRD-K95965191,COCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.013217693,27802654
-NIZATIDINE,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.955655,27804427
-BRD-K49191121,COCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0.940856553,28000024
-BRD-K48194564,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1,1.115647871,28075976
-BRD-K67339678,CSc1nc(C)cc(OCCO)n1,0.987755761,28100011
-BRD-K72950013,O=C(C[C@@H]1C/C=C/C[C@H](Cc2ccccc2)C(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1,0.892106501,28109355
-BRD-K47030430,C(=N/c1nnc2nc[nH]n12)\c1ccco1,1.167849612,28164693
-BRD-K76892938,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.966697042,28190079
-BRD-K37258290,NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,1.085230693,28340453
-BRD-K65899067,Cc1sc(/N=C/c2ccc(Cl)c(Cl)c2)c(C#N)c1C,0.924890055,28413367
-BRD-K82169028,COC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1C,0.948490013,28424662
-BRD-K11187931,CCCCC(=O)C1CCC(c2ccc(Cl)cc2)CC1,0.77238688,28474634
-ARTENIMOL,C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4,0.877905,28589579
-ABIRATERONE,C[C@]12CCC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1CC=C2c1cccnc1,1.0402,28740771
-BRD-K67084725,C=C(C)CNc1nc(-c2ccccc2)c(-c2ccccc2)s1,1.279834775,29115538
-DEMECLOCYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl,0.166695,29460056
-BENZOXIQUINE,O=C(Oc1cccc2cccnc12)c1ccccc1,0.735295,29464365
-HAEMATOPORPHYRIN,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O,1.03788,29653259
-BRD-K16724320,Cc1c(/C=N/c2ccc(C(C)C)cc2)sc2ccccc12,1.000254797,29665433
-BRD-K48819369,Cn1nnc2cc(NC(=O)NCCO)ccc21,0.906308489,29708918
-TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN,1.0849,29759321
-BRD-K72135511,c1ccc(N2CCNCC2)nc1,0.989379039,29801574
-BRD-K76963892,[N-]=[N+]=N,1.086730294,29987765
-BRD-A77238106,O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2,1.183718771,30086059
-BRD-A22687923,O=C1C[C@@H]2C(=O)NCCN2C(NC(=O)c2ccccc2)=N1,1.131142647,30091970
-BRD-K11207029,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F,1.075041795,30097070
-BRD-K21885970,Cc1occc1C(=O)NNC(=O)C1CC1,0.887001058,30292045
-BRD-K24351790,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,0.903390326,30474634
-ALTRENOGEST,C=CC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0.902395,30481200
-BRD-A05321950,Fc1ccccc1[C@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@@H]21,1.210626937,30585234
-FELBINAC,O=C(O)Cc1ccc(-c2ccccc2)cc1,0.924335,30718252
-BRD-K75549340,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1,1.040331248,30719937
-BRD-K73471979,CC(=O)NCCOCCOCC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O,1.000637696,30796022
-BRD-K24685420,Cn1c(=O)c2c(NCCO)ccnc2n(C)c1=O,0.907901301,30798741
-BRD-K94157612,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.893944298,30862643
-BRD-K86062480,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl,0.94521271,30866539
-"3,4-DEHYDRO-1,2-DIHYDRO-3-DESOXO-GEDUNIN",CC(=O)O[C@@H]1CC2C(C)(C)C=CC[C@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C,0.981655,30962989
-BRD-K30813859,[N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,1.13636971,30984308
-BRD-K28110027,COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)c6cccc7cccc5c67)cc43)[C@@H]2C)cc1,1.382764377,31119455
-BRD-K70379342,O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1,1.04029449,31198768
-GARDENIN B,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,1.00291,31241979
-PARAMETHADIONE,CCC1(C)OC(=O)N(C)C1=O,0.995135,31252634
-BRD-K12931872,Cc1ccc2c(CCN)c(C)n(C)c2c1,0.997139561,31375191
-VALETHAMATE BROMIDE,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-],1.4435,31475358
-BRD-A57900429,CN1CCc2cc3c(cc2[C@@H]1O)OCO3,1.137844667,31479298
-BRD-K24676583,C#CCn1c(=O)c2c(OC)ccnc2n(C)c1=O,1.138905289,31490328
-CANAVANINE,N=C(N)NOCC[C@H](N)C(=O)O,0.86354,31547746
-BRD-K45619323,O=C(O)CCc1nnc2ccc(Cl)nn12,1.013755151,31809885
-"1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN",CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@@]2(C)[C@@H](O)C[C@H]1O,1.2117,31923661
-TOLONIUM CHLORIDE,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],1.56985,31985703
-CONESSINE,C[C@H]1[C@H]2CCC3C4CC=C5C[C@@H](N(C)C)CC[C@]5(C)C4CC[C@@]32CN1C,1.17575,32047142
-BRD-K38817857,Cc1c(C(=O)O)sc2[nH]cnc(=O)c12,0.911727533,32109469
-BRD-K25787668,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,0.691573411,32138645
-ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.1547,32352002
-TRIAMCINOLONE ACETONIDE,CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.974225,32411606
-BRD-K52116013,CC(C)CNC(=O)[C@@]1(C)c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1,0.870687024,32445493
-BRD-K67176152,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,1.051708435,32661360
-HYPOXANTHINE,O=c1[nH]cnc2nc[nH]c12,0.92367,32743004
-"QUERCETIN 5,7,3',4'-TETRAMETHYL ETHER",COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,0.92144,32753893
-BRD-K59087739,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C,0.987005646,32797506
-BRD-K56769920,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO,1.145549081,32891349
-BRD-K16537936,CN(C)CC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO,0.983135915,32896892
-BRD-K47460333,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C,0.993093731,33219685
-BRD-K95571983,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2,0.889038972,33267681
-BRD-K60923938,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@]24O)cc1OC,0.964427217,33623774
-BUTYLATED HYDROXYANISOLE,COc1ccc(O)c(C(C)(C)C)c1,1.06735,33658934
-BRD-K85971518,Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,0.942829828,33865640
-DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,0.979215,33905076
-HETEROPEUCENIN METHYL ETHER,COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,0.857265,34013605
-BRD-K92558285,Cc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1,1.024207575,34019501
-BRD-K23230922,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,1.111725075,34027100
-BRD-A22875291,NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1,0.981681234,34066468
-BRD-K16705729,COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1,0.951141695,34083109
-METACETAMOL,CC(=O)Nc1cccc(O)c1,0.868375,34096931
-MOROXYDINE HYDROCHLORIDE,Cl.N=C(N)NC(=N)N1CCOCC1,1.12955,34214709
-BRD-K64894320,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,1.059829428,34235917
-BRD-K62306043,O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1,1.055886647,34380273
-ACEFYLLINE,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,1.020025,34564053
-BRD-K89234646,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)c2c(n1)CCS(=O)(=O)C2,1.128655352,34576212
-BRD-K12218932,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,1.119225101,34686585
-BRD-A56126459,COc1ccc([C@H]([C@H](Cc2ccccc2)OC(C)=O)N(C/C=C/[C@@H](OC(C)=O)c2ccccc2)[C@@H](Cc2ccccc2)C(OC)OC)cc1,1.267577295,34712632
-KAEMPFEROL,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.95845,34735380
-BRD-K77792344,NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.014009366,34777632
-CISPLATIN,Cl[Pt]Cl.N.N,0.90445,35185338
-HYDROQUINONE,Oc1ccc(O)cc1,0.91816,35214314
-DIPYROCETYL,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,1.066125,35385801
-BRD-K98826935,O=C(NCCO)c1cc2ccccc2oc1=O,0.908501407,35388968
-BRD-K85678979,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCN4CCCCC4)CC[C@H]32)cc1,0.857770296,35483746
-EPICATECHIN,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,1.05775,35486010
-ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0.97101,35916771
-BRD-K91061807,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1,1.155987642,35975370
-BRD-K41273972,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C,0.917115463,36000406
-BRD-K32885857,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@H](Cc1ccccc1)Cn1cc(nn1)[C@H](Cc1ccccc1)NC(=O)N[C@@H](COC(=O)NCCCCCC(=O)NO)CCc1oc(c(C(=O)OC)c1C(=O)OC)C(=O)N[C@H](Cc1ccccc1)Cn1cc(nn1)[C@H](Cc1ccccc1)NC(=O)N[C@@H](COC(=O)NCCCCCC(=O)NO)CC2,1.001650059,36002192
-BRD-K36849234,COc1nc(=NC(=O)NS(=O)(=O)Nc2cccc3cccnc23)nc(OC)[nH]1,0.935641509,36187652
-SALICYLANILIDE,O=C(Nc1ccccc1)c1ccccc1O,0.162705,36222229
-VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,1.06635,36513507
-BRD-K26202052,CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2,1.022449087,36515720
-BRD-K45796009,CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C,0.861025404,36714122
-BRD-K67361080,CN(C)Cc1nc(=O)c2ccccc2[nH]1,0.879629058,37007919
-LUPININE,OC[C@@H]1CCCN2CCCC[C@H]12,0.987405,37029870
-BRD-K37368082,CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21,0.993032026,37306622
-BRD-K94271937,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,0.780444049,37361662
-DOXORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1,0.969735,37520383
-BRD-K71814739,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1,1.081642328,37594305
-BRD-A43076080,C[C@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@H]2O1,1.082159702,37670643
-BRD-K99117621,COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C,1.181077771,37687048
-BRD-K90600731,CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21,1.04497022,37693545
-BRD-K93983903,Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1,0.998999874,37701149
-BRD-K01197265,Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1,1.141286359,37708926
-NITROFURAZONE,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0.467415,37720163
-BRD-K90375190,O=C(N1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,0.752507382,37768283
-BRD-K81587840,CC(=O)N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C,1.052759129,37784540
-BRD-K87361629,COC(=O)c1ccccc1N(C)S(C)(=O)=O,0.904544745,37976685
-4-METHOXYCHALCONE,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,0.89147,37995730
-BRD-K05856152,O=C(/C=C/c1cccc(-c2cn(CC(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)nn2)c1)NO,0.886502583,38059773
-BRD-K85411847,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)NCC(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.125180084,38067973
-BRD-K21268714,CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0.928325079,38209926
-BRD-K45490545,Cc1ccc(S(=O)(=O)c2c[nH]c(=O)[nH]2)cc1,0.946660615,38386497
-BRD-K64599568,Nc1ncnc2c1ncn2CCN1CCOCC1,1.048963572,38419385
-BRD-K44143521,CCCNC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(CO)cc1I,1.103659993,38471779
-BRD-K95193632,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.08058446,38828464
-BRD-K08760804,Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1,0.91109814,38864507
-BRD-K87278956,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCc1ccncn1,1.219521212,39193678
-BRD-K21629388,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1,0.776934166,39477975
-BRD-K25791914,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,0.981465376,39576480
-BRD-K59076939,NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,0.997563582,39825410
-BRD-K46337260,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1,0.861739235,40027680
-BRD-K85819343,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccncc1,0.939222604,40104775
-BRD-K92036763,CC(C)NC(=O)N[C@H]1CC[C@H](CCN)O[C@H]1CO,1.166088068,40180807
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-BRD-K59827514,COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.016285512,40255606
-EUGENOL,C=CCc1ccc(O)c(OC)c1,0.683205,40638586
-FENOFIBRATE,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0.99864,40671796
-BRD-K31493979,CN(C)CC(=O)N[C@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO,0.96359205,41017767
-BRD-A21131461,C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@@H](O)[C@H](O)[C@@H]1O,0.979053768,41069098
-BRD-K74524672,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.936760962,41180711
-DEHYDROVARIABILIN,COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12,1.0406,41189161
-MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],1.09255,41233420
-BRD-A48531970,N#CC1(N[C@@H](Cc2ccccc2)c2ccccc2)CCCCCC1,0.849121826,41246915
-DIHYDROROTENONE,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4,0.994225,41345491
-ACECAINIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl,1.20859,41398678
-BRD-K94956887,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO,1.059703208,41435039
-BRD-K38545029,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1,0.890615496,41452017
-BRD-K47247155,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0.730678272,41529327
-CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,1.3499,41580020
-BRD-K12547353,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,0.948972963,41740533
-BRD-K64497770,CC(C)NC(=O)N[C@H]1CC[C@@H](CCN)O[C@H]1CO,1.051020764,42113394
-BRD-K44908610,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.014968218,42156521
-GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,0.845215,42167557
-BRD-K47939769,CC(=C/C(=O)O)/C=C/c1ccccc1,0.900461999,42179287
-NARINGENIN,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0.986405,42416194
-BRD-K16612454,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3ncsc3c2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,1.00794076,42449050
-BRD-A60354157,C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)C1,1.07801535,42569637
-BRD-K37962444,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,0.901166081,42620944
-BRD-K29667133,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2,1.004655826,42699310
-BRD-K77986266,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.944698225,42775117
-ETHYL EVERNINATE,CCOC(=O)c1c(C)cc(OC)cc1O,1.18995,43120955
-BRD-K86265822,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O,1.064314006,43193999
-BRD-K23080931,NC(=O)CCN1C(=O)c2ccccc2C1=O,1.05535032,43303742
-MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,1.1107,43576023
-BRD-K02766889,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1,0.974363522,43599183
-BRD-K93635251,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O,0.928821543,43652042
-BETAMETHASONE SODIUM PHOSPHATE,C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],0.936365,43690751
-BEXAROTENE,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,1.04815,43735557
-BRD-K80059960,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2,0.937203733,44131801
-BRD-K44553043,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCC[N+](C)(C)C)[C@@H](c3ccc(O)cc3)N2C1=O,1.036611401,44164694
-DIFFRACTAIC ACID,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,0.90525,44284876
-BRD-K09587429,C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,1.017227815,44311473
-BRD-K09004677,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,1.249046694,44528555
-BRD-K18558478,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,1.139297476,44577876
-MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0.912275,44649404
-VANILLIN,COc1cc(C=O)ccc1O,0.8458,44748513
-SAPPANONE A DIMETHYL ETHER,COc1ccc2c(c1)OC/C(=C\c1ccc(OC)c(O)c1)C2=O,0.956765,44789793
-BRD-A46106368,C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0.998408823,44867899
-BRD-A71509333,O=C(O)[C@H]1NC(=O)[C@@H]1Cc1ccccc1,1.082860602,44881794
-BRD-K93845486,CCC(=O)Nc1nc(C(=O)NC)cs1,1.00645155,45391115
-BRD-K99455613,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,1.051824127,45401471
-BRD-K51847055,c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1,1.097315573,45547532
-BRD-K57719819,COc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21,1.102433977,45701816
-BRD-K24440615,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@H](CO)O2)cc1,0.973702743,45743322
-BRD-K14896981,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1,0.960239729,45845010
-BRD-K64864402,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@H]2C)cc1,0.718383643,45875459
-TETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl,0.171255,45959224
-CICLOPIROX OLAMINE,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,0.15749,46309097
-BRD-K85168089,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,1.506917014,46323573
-BRD-K73545881,O=C(O)CCc1nc2ccccc2[nH]c1=O,0.87532067,46390418
-BRD-K71518993,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O,1.158239386,46404124
-BRD-K98667996,CCCN1CCCc2cc(CCN)ccc21,0.931685375,46427682
-SULFACHLORPYRIDAZINE,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0.98176,46560583
-BRD-K05659115,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1,1.053512225,46707249
-BRD-K53233082,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,0.89923635,46826322
-BRD-K62220055,CN(C)Cc1cn(CC[C@@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@@H](CO)O2)nn1,1.071472717,46851671
-BRD-K58652554,Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C,0.979451651,46865158
-BRD-K66168354,COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.974619155,46892958
-BRD-K42933504,O=C(CCCCCNC(=O)OC[C@]12N=C3SCc4ccccc4CN3[C@H](c3ccccc3O1)[C@H]2COC(=O)c1ccccc1)NO,0.921424668,46905713
-NALOXONE HYDROCHLORIDE,C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl,1.0801,46973746
-BRD-K24383920,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,1.037098187,47008897
-BRD-K30172718,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,1.026752496,47170564
-BRD-K28369096,[N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)N1CCCCC1,1.151729928,47277645
-BRD-K64284252,CN(C)c1nc(SCC(N)=O)nc(N(C)C)n1,0.915699764,47378578
-BRD-A64290322,CC=CC[C@H](C)[C@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C,0.79199151,47475277
-BRD-K83849126,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,0.957258039,47538055
-4-HYDROXY-6-METHYLPYRAN-2-ONE,Cc1cc(O)cc(=O)o1,1.14325,47807370
-CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2C(NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+],1.042545,47988938
-BRD-K39732687,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,1.026556723,48003201
-BRD-K79615119,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1,0.951490519,48182225
-BRD-K19288948,Cc1ccc(C(=O)Oc2ccc(/C=N/c3cccs3)cc2)cc1,0.922216744,48205177
-HELENINE,C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,1.09275,48468758
-BRD-K65478128,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccc(N5CCCCC5=O)cc4)c4ccccc43)[C@H]2C)cc1,0.859759696,48737330
-BRD-K36074653,O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,1.025836511,48809315
-BRD-K41784145,CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.008608296,48964878
-BRD-A60591946,CC(CN)(Cc1ccccc1Cl)C(=O)O,1.014458743,49080330
-BRD-K63842324,Cn1nccc1NC(=O)COCC(=O)O,0.94928661,49143362
-BRD-K28145294,COCC(=O)Nc1ccc2c(c1)CC(=O)N2C,1.078924633,49186500
-ARSENIC TRIOXIDE DIETHANOLAMINE SALT,NCCO.NCCO.O[AsH]O[AsH]O,1.10585,49266146
-BRD-K01826526,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.370477091,49435992
-BRD-K39088484,C[C@@H]1COC(=O)N1,1.035850133,49474939
-PYRITINOL,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,1.1116,49512241
-BRD-K58511747,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.974746031,49630613
-NICLOSAMIDE,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,1.05815,49680616
-BRD-K11851643,O=c1occ(CO)c(O)c1CN1CCCCC1,1.006937176,49791961
-BRD-K49371319,CC(C)(C)c1csc(-c2ccc(-c3cccs3)s2)n1,0.974682078,49824132
-BRD-K20971343,C#Cc1ccc(C(=O)NO)s1,0.870623926,49847919
-BRD-K88034152,Nc1ccc2c(c1)CNCC2,0.957568704,50142784
-LACITOL,OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.93834,50151379
-BRD-K06210436,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O,0.662356223,50159836
-BRD-K18626002,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccccc12,0.943331139,50187960
-WILFORLIDE A,CC1(C)[C@@H](O)CC[C@]2(C)C3CC=C4[C@@H]5C[C@@]6(C)C[C@H](OC6=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,0.97911,50246654
-IBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0.983615,50359846
-BRD-K90170704,COC(=O)c1ccc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1,1.030163779,50664955
-METHIONINE (L),CSCC[C@H](N)C(=O)O,0.86286,50708337
-BRD-K54522474,NC1(CC(=O)O)CCN(Cc2ccccc2)CC1,0.944958156,50921265
-BRD-K88299200,C=CC[n+]1ccccc1/C=N/O,1.017245259,50980319
-SERINE (L),N[C@@H](CO)C(=O)O,1.0536,51055148
-BRD-K05959124,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.073711676,51110125
-NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0.89527,51112026
-BRD-K76724902,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2,1.027727395,51329857
-BRD-K94768053,Cc1cc(SCc2ccc(F)cc2)c(C)cc1Cl,0.939972717,51405649
-MEPHENESIN,Cc1ccccc1OCC(O)CO,1.06805,51500824
-CEFTEZOLE,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,0.67214,51568091
-BRD-A52394261,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,1.006920409,51621244
-BRD-K96700333,CCCc1cc(=O)nc(SCC(N)=O)[nH]1,0.86443663,51632305
-BRD-K24533701,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,0.857956798,51695554
-BRD-K57336887,COc1ccc2c(c1)[C@@H](NCC=C(C)C)[C@H](C)[C@H]2c1ccccc1,0.928873746,51874575
-BRD-K34927175,O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1.129141504,52265100
-BRD-K20925873,CN(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@H]1c1cccc(OCCO)c1,1.19204368,52321578
-BRD-K21012065,NS(=O)(=O)c1ncn(Cc2ccccc2)n1,0.8047468,52558542
-BRD-K98822773,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1,0.743913692,52596742
-BRD-K68020597,COc1oc(C(=O)NC2CCCCC2)c(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc2c(c1)OCCO2,1.20606115,52801348
-BRD-K83623013,CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)O)O[C@@H]1CO,0.929290222,52962946
-PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O,0.98008,53029295
-BRD-K74625806,COCCNC(=O)c1cn(C)nc1OC,1.087166284,53135410
-BRD-K81121951,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1,1.052478714,53150874
-BRD-K68626491,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0.947797221,53200325
-BRD-A06475750,CCOC(=O)[C@@H](N)Cc1ccccc1,0.982089752,53240429
-LACTOBIONIC ACID,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.98637,53313107
-BRD-K00331664,CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1,0.881081239,53475224
-BRD-K96585958,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,0.934244681,53561002
-BRD-K01737847,COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C,1.209753003,53955073
-BRD-K26738765,CCOC(=O)c1c(C)oc(N)c1C(N)=O,1.010013166,54582290
-BRD-K86312916,C[C@@H]1COCS(=O)(=O)N1,1.211076855,54635363
-DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-],0.99518,54659231
-BRD-K59442558,CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,1.040895064,54681518
-BRD-K37825178,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,1.037847437,54726114
-BRD-K11724909,COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1,0.918861023,54778523
-BRD-A01606679,CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](N)[C@@H]1O,0.990421605,54848611
-BRD-K31276066,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.905391071,54908507
-PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O,0.223315,54934725
-PHTHALYLSULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0.969025,55108940
-BRD-K69957116,CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCN2CCCC2)O[C@H]1CO,0.957038882,55119077
-BRD-A92924802,C[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@]3(C)[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]3(C)[C@@H]4CC[C@H]4C5=CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]43C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,0.912255026,55127957
-PHENFORMIN HYDROCHLORIDE,Cl.N=C(N)NC(=N)NCCc1ccccc1,0.93432,55197526
-RONNEL,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.1551,55244835
-LUPEOL,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,0.961295,55332434
-BRONOPOL,O=[N+]([O-])C(Br)(CO)CO,0.149415,55625421
-BRD-K46010162,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,1.024568983,55679965
-BRD-K36969140,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](Cc5ccccc5)C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.574504497,55680822
-BRD-K84024786,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@H]1CO,0.95545506,55690195
-BRD-K43661632,CCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.254370767,55941293
-BRD-A25516658,O=C1NC(=O)[C@@H](c2ccccc2)N1,0.890237597,55958880
-BRD-K77989909,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,0.936617584,56163219
-PENTYLENETETRAZOL,C1CCc2nnnn2CC1,0.947315,56255774
-BRD-K52309792,COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2,1.097021611,56341404
-KETANSERIN,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.880595,56362568
-AZASERINE,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,1.031465,56455037
-BRD-K53114651,Nc1nc2nn[nH]c2c(=O)[nH]1,1.015031074,56461442
-BRD-K37830723,Cc1cc(OC(=O)N(C)C)cc(=O)n1C,1.032551896,56501540
-4-METHYLIMIDAZOLE,Cc1c[nH]cn1,0.898165,56616750
-BRD-K05239279,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccn1,1.082496772,56635113
-CLOFOCTOL,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,1.62445,56824688
-LUPEOL ACETATE,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12,0.908565,56879967
-PROPRANOLOL HYDROCHLORIDE (+/-),CC(C)NCC(O)COc1cccc2ccccc12.Cl,0.67007,56908856
-BRD-K49310131,N#CCN(CC#N)C(=O)c1ccco1,0.862016595,56962947
-VERATRIC ACID,COc1ccc(C(=O)O)cc1OC,1.031835,57098901
-BRD-K12151048,CN(C)/C=C/C(=S)c1cccs1,0.980094082,57252300
-DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl,0.56234,57294144
-BRD-K72383721,COc1ccccc1CN1C(=O)c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@@H]1c1ccc(CO)cc1,0.915068119,57317669
-BRD-K81597381,CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,1.029617639,57334805
-BRD-K59125435,OCCNC(=S)c1ccccc1,1.147611814,57543900
-BRD-K28207830,COc1cccc2ccc(Cl)nc12,0.93172856,57727323
-BRD-K17344836,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,1.061681414,57788626
-BRD-K35444428,CC(C)(C)OC(=O)NCc1nnc(N)[nH]1,0.958028629,57876566
-BRD-K87934876,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,1.026024808,57962807
-ISOSORBIDE MONONITRATE,O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,0.997585,58006559
-BRD-K54779566,O=c1[nH]nc(Br)c(=O)[nH]1,1.000692772,58019180
-CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0.16026,58036391
-FLUOROMETHOLONE,CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.87564,58215618
-FLUCYTOSINE,Nc1nc(=O)[nH]cc1F,0.98714,58248513
-BRD-A03877259,CC(C)(CO)NC(=S)NC[C@H]1CCCO1,1.161166096,58360158
-BRD-K67923220,COc1ccc(-c2nc(-c3ccc(C)cc3C)cs2)cc1,0.984879274,58387452
-BRD-K58528081,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\C,0.991605499,58454649
-RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl,1.01794,58567021
-BRD-K56049801,COC(CNC1=Nc2ncccc2OC1)OC,0.945890211,58605289
-BRD-K09736664,CC(=O)N1CSC[C@H]1C(=O)O,0.964277121,58663092
-ACETYLCARNITINE,CC(=O)OC(CC(=O)O)[N+](C)(C)C.[Cl-],1.121965,58719504
-BRD-K30113303,CO[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO,0.749115653,58963771
-NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0.809575,59038974
-BRD-K74871326,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc4c3CCCC4)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1,1.114212739,59151613
-BRD-K46488010,CC(C)(C)[C@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,1.067327054,59207262
-BRD-K01762623,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.088174997,59266136
-BRD-K99471787,N#Cc1cnc2c(C(N)=O)cnn2c1N,1.04248761,59307213
-BRD-K06763716,CC/C(=C\c1ccccc1)C(=O)O,1.017256759,59371962
-GLUCONOLACTONE,O=C1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,1.1615,59376861
-BRD-K49137954,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,1.077800961,59570448
-BRD-K86677400,O=C(O)c1cncnc1N1CCCC1,0.965829141,59712345
-BRD-K37951462,C=CCn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O,0.919775113,59732278
-BRD-M27263364,CO[C@@H]1C=C[C@@H]2[C@H]1N2CCCO,0.926180097,59802045
-ERGONOVINE MALEATE,CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O,1.0353,59803039
-BRD-A88437782,c1ccc2c([C@@H]3CCCN3)cccc2c1,0.944166104,59922533
-BRD-K73442516,C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,0.922656246,60363977
-BRD-K94831826,CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C,1.04921082,60599104
-VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl,1.2241,60645398
-BRD-K19147816,COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2,0.850799329,60765550
-BRD-K27148482,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,0.851606102,60840846
-DI-O-DEMETHYLCURCUMIN,O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1,0.9586,60914255
-BRD-K74550836,O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCCc1cscn1,1.087118883,60956474
-BRD-K90900628,NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3,1.011316265,61021505
-ALISKIREN HEMIFUMARATE,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O,0.87051,61090872
-BRD-K31465431,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0.865339886,61237468
-BRD-K69209213,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@@H]2C)cc1,1.1094756,61394954
-BRD-K78263943,COc1ccc(C(=O)NC(CO)(CO)CO)cc1OC,1.039269502,61626361
-ACACETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,1.21685,61873189
-ERYTHROMYCIN ESTOLATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,0.898055,61989543
-BRD-K18673820,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,0.996069233,62035291
-BRD-K46017740,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1,0.909644704,62134505
-BRD-K81117311,OCCNC(=S)Nc1ccccc1,1.035274079,62225653
-BRD-K38165211,CCOC(=O)CC1(C)NNC(=S)NN1,0.947173726,62283756
-CYCLOSERINE (L),N[C@H]1CONC1=O,0.932675,62303598
-BRD-K27154831,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1,0.93500779,62351467
-BRD-K74271358,C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1cccc(N3C(=O)c4cccc5cccc3c45)c1)c1ccccc12,1.222779543,62421521
-BRD-K90294313,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,1.137803516,62438211
-BRD-K81572902,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2,1.186383968,62471045
-BRD-K40494509,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.704759608,62529310
-BRD-K75416754,COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1,1.115671763,62532851
-BRD-K14349461,Cc1ncc(CO)c(CO)c1O,0.913100045,62625315
-BRD-K20951262,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,1.020279954,62910791
-TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,0.561275,62995719
-BRD-K53501350,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,0.969818485,63082614
-NORETHYNODREL,C#C[C@]1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CC[C@@]21C,1.0416,63171864
-IVABRADINE HYDROCHLORIDE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl,1.06312,63192977
-BRD-K19008694,CC(C)(C)OC(=O)C[C@H]1CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@@H](C(C)(C)C)COC1=O,0.859422884,63325256
-BRD-K23435071,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.899016899,63384439
-BRD-K11900042,Cc1cc(=O)[nH]c(=S)[nH]1,1.156005281,63459109
-BRD-K16888512,Cc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2)cc1,1.01458152,63465783
-BRD-A53296528,Cc1ccc(S(=O)(=O)C[C@H](C)N2CCOCC2)c(S(=O)(=O)C[C@@H](C)N2CCOCC2)c1,1.094155056,63642475
-BRD-K46161579,O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,0.994102622,63961251
-BRD-K55096910,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,1.128984341,64173014
-BRD-K02757264,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.750141976,64203919
-BRD-K74336031,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1,1.043341201,64225344
-MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O,1.2471,64340083
-BRD-K09771863,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(Br)ccc2S1(=O)=O,1.0969205,64366397
-BRD-A18028012,N#C[C@H](NCCO)c1ccc(F)cc1,0.929115935,64456614
-BRD-K51109786,OCC1(CO)COC(COc2ccccc2)=N1,0.926084518,64490903
-BRD-K47633800,[N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],0.969639627,64596054
-BRD-K00818265,CC1CCN(S(=O)(=O)c2c[nH]cn2)CC1,0.965261892,64807989
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-DEXAMETHASONE,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.1306,64909518
-BRD-K15682499,CC(C)OC(=O)c1nnc(N)[nH]1,0.943031039,64936494
-BRD-K79479447,Cc1ccc(CSc2ncc(C(F)(F)F)cc2Cl)cc1,0.909194159,65077465
-BRD-K97596373,CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1,0.970433434,65135515
-BRD-K45522542,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1cccc(N(C=O)c3ccccc3)c1)c1ccccc12,0.897903683,65393651
-BRD-K77053168,CN(c1c[nH]c(=O)[nH]c1=O)C1CCCCC1,0.982034507,65409299
-BRD-K61230716,[O-][NH2+][O-],0.872591187,65490101
-BRD-K13543055,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2,0.916532669,65522874
-PROCODAZOLE,O=C(O)CCc1nc2ccccc2[nH]1,1.23685,65693119
-BRD-K68527008,CN(C)CCNC(=O)c1ccccn1,0.974121526,65900702
-BRD-K72219455,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCCCCCC1,1.047884811,65976683
-BRD-K81648881,NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1,0.886672762,66011235
-BRD-K72575324,O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,1.043876919,66076628
-BRD-K34730807,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,0.907294859,66089511
-BRD-K82224795,Cc1nc(=O)c(/C=N/O)c(O)[nH]1,0.979620829,66129632
-BRD-K59018921,Cn1c(CC#N)n[nH]c1=S,1.027337394,66133465
-EPIGALLOCATECHIN-3-MONOGALLATE,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.806685,66242233
-MUNDOSERONE,COc1ccc2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O,0.94483,66260993
-THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,0.90072,66403252
-BRD-K77033949,NNC(=S)NCc1ccc(F)cc1,1.062470253,66485121
-BRD-K57673772,COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1,1.205355995,66681722
-ACETYL HYMETOCHROME,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,0.894105,66727207
-BRD-K91874116,COCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1,1.009780333,66749871
-BRD-K34839838,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1,0.826738452,66750060
-RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,1.091565,66840665
-BRD-K23763706,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,1.167159599,66879184
-BRD-K48922193,NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1,1.036592635,66916827
-ZOMEPIRAC SODIUM,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,1.02707,66942309
-BRD-K04615352,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1,0.983496667,67043981
-BRD-K69783437,COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1,1.065722737,67133975
-ETODOLAC,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1.19465,67495633
-BRD-K79982586,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F,1.068747363,67581074
-TANGERITIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,1.24525,67701920
-SANGUINARIUM CHLORIDE,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-],0.82812,67742109
-BRD-K07482874,C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.114229752,67907735
-BRD-K83910751,Cn1c(=O)n(C)c2cc(CN)ccc21,1.065824081,67933021
-BRD-K55435766,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5C(=O)c6cccc7cccc5c67)c4)c4ccccc43)[C@H]2C)cc1,1.454530056,68217875
-BRD-K14249891,CS(=O)(=O)c1ccccc1CC(=O)O,1.011906856,68265204
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-BRD-K30649892,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.208951731,68927846
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-JAMAICIN,COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)CC4)OCO2,0.851525,70615483
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-ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2],1.13355,70624773
-BRD-K20330624,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ncc(C#CCN(C)C)cc2C1=O,1.11982127,70713384
-BRD-K09275277,Nc1ncnc2nc(N3CCCCC3)[nH]c12,1.111662116,70873371
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-ANISINDIONE,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,1.04145,71353774
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-NOVOBIOCIN SODIUM,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+],0.14289,71462019
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-BRD-K95378125,CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C,0.982157449,71951433
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-BRD-K56974578,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0.953061195,72140715
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-BRD-K29548095,O=C(O)C[C@@H]1C=C[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1,0.910674529,72302040
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-QUINACRINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl,1.02883,72634172
-BRD-A26837514,Cc1ccc(S[C@H](C)C(=O)c2ccc(C)c(Cl)c2)cc1,1.061888099,72663508
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-PHENOXYBENZAMINE HYDROCHLORIDE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl,0.92705,74211684
-BRD-K30078449,COc1ccc(OC)c(S(=O)(=O)NCCO)c1,1.019088979,74256958
-BRD-K68283591,O=C1CN(c2ccccc2)C=NN1,0.891751549,74503438
-BRD-K83960633,CS(=O)(=O)NCCc1ccccc1,1.035921469,74547441
-BRD-K52311799,CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0.667948344,74708964
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-HEXYLRESORCINOL,CCCCCCc1ccc(O)cc1O,0.499795,75038017
-BRD-K91996209,COCC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.763485366,75088155
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-XANTHOXYLIN,COc1cc(O)c(C(C)=O)c(OC)c1,1.1256,75879567
-BUTACAINE SULFATE,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1.O=S(=O)(O)O,0.859895,75997482
-D-(+)-MALTOSE,OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1.021735,76010512
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-BRD-K38007117,CC(C)(C)OC(=O)N1CC(=O)C1,1.040137928,76379195
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-BRD-K11900476,Nc1ccc(-n2cccc2)cc1Cl,0.947845444,77369098
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-BRD-K79658624,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.832181125,77969997
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-TRIPTOLIDE,CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O,0.982315,78179867
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-BRD-K43606010,Cc1cc(NC(=O)[C@@H]2CCCN2)no1,0.993050244,78976360
-BRD-K51106740,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.921921081,79047001
-BRD-K42390780,c1ccc(-c2nn(-c3ccccc3)c3c2cnc2ccccc23)cc1,1.053744166,79142652
-BRD-A73617077,CC/N=C1\S[C@@H](CC(=O)NC)C(=O)N1CC,1.087217389,79659586
-BRD-K41477194,CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C,0.999759368,79668544
-BRD-K54529596,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,1.026414188,79790054
-BRD-K07758594,NS(=O)(=O)Cc1ccccc1F,0.890781892,79838563
-BRD-K55862334,O=C(CCCCC(=O)N/N=C/c1cc(I)cc(I)c1O)NO,0.58454976,79896082
-BRD-K09583376,O=C(NO)c1ccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1,0.942557329,79958932
-BRD-K41376210,CCCNC(=O)N(C)c1nncnc1C(=O)NC,1.082375867,80038429
-BRD-K49178862,COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],1.175397987,80158803
-BRD-K59755197,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@H](CO)[C@@H]2O3)cc1,1.267542092,80285935
-BRD-K67453268,NCC[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1,1.107176931,80356089
-BRD-K11149232,O=C(NO)c1ccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,1.10937685,80373542
-ACTINOQUINOL SODIUM,CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+],0.96433,80657953
-BRD-A31163095,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO,1.190175939,80896752
-3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN,CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C,0.94485,80899107
-BRD-K02669775,COc1cc2ccnc(CCCN)c2cc1OC,0.987478719,80918276
-BRD-K27347421,CN1CCN(C(=O)C[C@H]2CC[C@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,0.95133929,81013647
-BRD-K94395599,CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C,1.159224088,81072030
-GRAMINE,CN(C)Cc1c[nH]c2ccccc12,1.05038,81233008
-BRD-K49129613,O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.683656891,81350598
-BRD-K92896669,O=c1[nH]c2ccccc2n2cnnc12,1.038429884,81386670
-BRD-K68323967,C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1,1.149119855,81708194
-BRD-K98456295,Cn1cc([C@@]23C[C@]2(C)COC3=O)cn1,1.194560482,81842197
-BRD-K59560712,Cc1cc(C)n(CCC(=O)O)n1,0.91215717,81842857
-BRD-K10546457,COc1ccc(Cn2cc[nH]c(=O)c2=O)cc1,1.054139158,81979032
-BRD-K47492555,c1ccc(-c2nc3ccccc3o2)cc1,1.009169556,82011820
-BRD-K55498981,CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O,0.872360295,82145334
-BRD-K21997380,C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,0.814621863,82234735
-BRD-K06252872,C=CCNC1=NS(=O)(=O)c2ccccc21,0.976291799,82235377
-BRD-K87340398,O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2,0.953646056,82341174
-BRD-K71264152,COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2,1.061188905,82357660
-BRD-K77387485,NCC1CCC(C(=O)O)CC1,0.940060555,82578261
-BRD-K34411947,CN([NH2+][O-])C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,1.011946891,82715685
-BRD-K82083860,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1,0.963540857,82738101
-BRD-K14211658,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0.77793347,82810334
-SOLASODINE,C[C@H]1C2[C@H](C[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]12CC[C@@H](C)CN2,1.068,82843971
-DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C.O.O.O,1.29165,82936603
-TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2,0.76032,83013774
-BRD-K43714262,CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,0.988573681,83069141
-BRD-K89167267,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4CCC4)CC[C@H]32)c1,1.07699074,83130162
-BRD-K60248121,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@H]1CC(=O)N(CCO)Cc1ccccc1,1.249868345,83143016
-BRD-A34245668,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O,1.009777555,83331655
-BERBERINE CHLORIDE,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],0.94344,83386829
-BRD-K12072424,O=[N+]([O-])c1ccc(/C=C/CN(C/C=C/c2ccc([N+](=O)[O-])cc2)CCNS(=O)(=O)c2cccc3cnccc23)cc1,0.842143218,83530996
-BRD-K19248680,CCOC(=O)CNc1nnc(N)[nH]1,1.173349156,83547214
-BARBITAL,CCC1(CC)C(=O)NC(=O)NC1=O,0.916715,83611884
-BRD-K73379065,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C,0.896692952,83982043
-BRD-K28105726,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,1.043525982,84112589
-ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0.91931,84192884
-BRD-A05919751,NC[C@H](c1ccncc1)c1ccc[nH]1,0.90767951,84303041
-BRD-K59990876,CN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@@H]1c1cccc(OCCO)c1,1.026996385,84330805
-BRD-K63415793,O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,1.111443281,84420781
-BRD-K46029519,C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](c3cccc(OCCO)c3)N2C1=O,0.925706717,84542438
-TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.15755,84632098
-BRD-K20248119,CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C,0.922620682,84772460
-BRD-K96758818,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1,0.966734,84787275
-BRD-K80653365,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O,0.904088966,85122963
-BRD-K18102428,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1,0.830191294,85123708
-BRD-K08948558,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,0.997114441,85150850
-BRD-K46685880,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,0.962845377,85454270
-BRD-K56902649,C=CCN1C(=O)[C@@]2(O[C@@H](CCO)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21,1.216451899,85537105
-CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.94022,85860394
-WARFARIN,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,1.1296,85950594
-ACEDAPSONE,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,1.120475,86123539
-BRD-A66661696,COC(=O)[C@H]1CNCCN1c1ccccc1,1.142824144,86493908
-BRD-K01651303,CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1,0.811831887,86532270
-BRD-K62229896,O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.049950175,86574339
-BRD-K95242391,CSc1nn(C)c2cnn(C)c(=O)c12,1.054543324,86632069
-BRD-K59330510,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1,1.106161775,86741785
-COTARNINE CHLORIDE,COc1c2c(cc3c1OCO3)CC[N+](C)=C2.[Cl-],1.11285,86812665
-QUERCITRIN,CC1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0.891315,86871343
-BRD-A58026747,Cc1nnc(Nc2cccc([C@H]3CCCN(C(=O)CN)C3)n2)s1,0.863203753,86915838
-BRD-K59515046,CN1CCC[C@H]1CO,0.869789637,86952780
-BRD-K22127577,CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,0.294522477,86970951
-BRD-K11674985,Nc1nonc1C(=O)NCc1ccco1,0.848548839,86989596
-TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0.84515,87171484
-BRD-K42310402,c1cc(-c2nn[nH]n2)ccc1OCc1nn[nH]n1,0.852836928,87270917
-BRD-K39017644,O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1,1.189776349,87312132
-BRD-K59057282,CC(C)n1c(=S)[nH]c2ccccc21,0.96870537,87467168
-BRD-K21307471,O=C(C[C@@H]1CC=CCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@H](CO)Cc1ccccc1,0.870687054,87714498
-FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,1.03299,87741486
-BLEOMYCIN (bleomycin B2 shown),CC[C@@H]1OC(OC(c2c[nH]cn2)C(NC(=O)c2nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c2C)C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc2nc(-c3nc(C(=O)NCCCCNC(=N)N)cs3)cs2)C(C)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)[C@@H](C)[C@@H]1C.O=S(=O)(O)O.O=S(=O)(O)O,0.166515,87824117
-BRD-K70427277,N=C(N)Nc1nc(=O)c2ccccc2[nH]1,0.941344399,87852916
-BRD-A97467910,OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,0.964907698,87859104
-GLIQUIDONE,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,1.11415,87880235
-BRD-K66970035,Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,0.793635518,87981542
-BRD-K65399214,C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.953564666,87997165
-BRD-K37908742,CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3,0.124505685,88256196
-BRD-K88291930,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,1.038007701,88604252
-OCTODRINE,CC(C)CCCC(C)N,1.00396,88730849
-XANTHYLETIN,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,0.963775,88733285
-BRD-K58661506,C=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](CC)(CC)C2,0.994146678,88737301
-BRD-K60714814,O=C(c1ccccc1)N1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C1=O,0.985289004,88927825
-PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.803975,89120587
-BRAZILIN,Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21,1.2612,89264815
-BRD-K54836627,CCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C,0.959761691,89340135
-MATRINE,O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34,0.95498,89357070
-BRD-K53291151,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1,1.004325126,89368445
-PIRIBEDIL HYDROCHLORIDE,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0.88897,89467422
-CEFUROXIME AXETIL,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,0.99698,89802333
-BRD-K48175069,Cc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1,1.047699206,89802642
-BRD-K07017652,[N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,1.111541231,89803466
-BRD-K79219702,CCNc1nc2nonc2nc1NCC,1.070920782,89879775
-7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,1.06195,89935338
-BRD-A11620549,Nn1c([C@@H](O)c2ccccc2)n[nH]c1=S,0.951755347,89997722
-DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],1.072025,90002084
-BRD-K70973098,COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)COC)ccc3O[C@H]2[C@@H](CO)O1,1.053994223,90022613
-BRD-K84723303,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,0.992739343,90223257
-GLAFENINE,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0.931505,90308719
-BRD-K34291222,Nc1ncnc2nc(N3CCOCC3)ncc12,0.952171498,90328024
-BRD-K39702739,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@@H]32)c1,0.9684245,90372882
-BRD-K45583961,c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1,0.892584659,90419097
-BRD-K44029733,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,0.961140548,90444740
-BRD-K15434743,CCn1nnc(NC(=O)Cc2ccccc2)n1,0.983159343,90557578
-BRD-K00262667,O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.949121342,90636312
-BRD-K77080745,CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC,1.06174194,90677831
-QUINIDINE GLUCONATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.94358,90816150
-BRD-K16423570,COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,0.938710467,90823112
-ACARBOSE,C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,0.96051,91372054
-BRD-K45577860,O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CC1,1.049958185,91388050
-BRD-K08317561,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1,0.815553495,91473107
-BRD-K50106778,COC[C@H]1CNN1C(=O)Nc1c(C)noc1C,0.997971994,91549585
-BRD-K82063285,CN(C)C(=O)N1CCNCC1,1.05994724,91708896
-D-(-)-FRUCTOSE ,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,1.0968,91747862
-INOSITOL,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.97971,91786207
-BRD-A56391917,COC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O,1.087996949,91828853
-BRD-K50246663,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1,0.745629388,91881348
-EUPARIN,C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1,1.16515,91916710
-BRD-K79345052,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1,1.091811881,92085590
-METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],1.1271,92312435
-BRD-K33526098,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,0.900360209,92365284
-LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.98616,92858096
-NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1.303,93424520
-BRD-K37993183,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,1.01387304,93473075
-BRD-K97686074,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1,0.991725614,93634014
-BRD-K85485146,N#C/C(=N\O)C(=O)c1ccco1,0.965690095,93655749
-ROLIPRAM,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,1.01245,93722697
-BRD-K39966487,CC(=O)Nc1c(O)[nH]c(SCC(=O)N2CCOCC2)nc1=O,1.076617661,93811043
-SALIDROSIDE,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0.835265,93908974
-BRD-K27641919,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,1.174623555,94062051
-BRD-K23677407,Cc1ccn2c(=O)c(C(=O)O)cnc2c1,1.055337017,94278410
-METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1.12572,94322130
-CEDRELONE,CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,1.27125,94414319
-BRD-K52184420,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1,1.169014668,94475860
-ONONETIN,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.913405,94645383
-PASINIAZID,NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1,0.962595,94957125
-DANAZOL,C#C[C@]1(O)CCC2C3CCC4=Cc5oncc5C[C@]4(C)C3CC[C@@]21C,1.11905,95280717
-BRD-K72355130,Cc1cccc(N(CC(=O)O)CC(=O)O)c1,1.026094659,95280850
-BRD-A22128695,CC[C@@]1(C)OC(=O)N(C)C1=O,0.965761842,95424427
-CYCLOHEXIMIDE,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,0.93754,95433626
-BRD-K22383829,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1,0.997944414,95494681
-BRD-K01229531,COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccccc3OCCO)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCN(c3ncccn3)CC2)cc1,1.031591926,95573353
-BRD-K45568341,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,1.30708762,95599554
-SACCHARIN,O=C1NS(=O)(=O)c2ccccc21,1.05085,95838380
-BACLOFEN HYDROCHLORIDE (+/-),Cl.NCC(CC(=O)O)c1ccc(Cl)cc1,1.2292,96055930
-BRD-K88357881,COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2,1.074405818,96356838
-GALANGIN TRIMETHYL ETHER,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,0.918275,96375978
-PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,1.29415,96608754
-BRD-K00827857,Nc1nc(-c2ccccc2)cc[n+]1[O-],1.121942767,96705673
-LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1,1.2751,96711135
-BRD-K86307448,O=c1nc[nH]c2n[nH]cc12,1.052549177,96742842
-BRD-K36899490,CC(C)(CN)CNc1ccc([N+](=O)[O-])c2cccnc12,0.955479764,96751723
-BRD-K70189337,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12,0.988978043,96844953
-ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,0.863925,96861498
-BRD-K54431311,NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1,1.20973051,96890034
-BRD-K89838866,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1,0.840456406,96976513
-BRD-K77793424,CCC(=O)Nc1ccc(C)cc1C,0.98208188,96979219
-BRD-K20493618,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCN(C)C)[C@H](c3ccc(O)cc3)N2C1=O,1.01190761,97024478
-BRD-A52753282,CC(N)(Cc1ccc2c(c1)OCO2)C(=O)O,1.021251177,97163069
-PREDNISOLONE,C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)CO,1.00199,97179283
-KASUGAMYCIN HYDROCHLORIDE,C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O.Cl,0.66186,97233564
-BRD-K78156634,COCC(=O)OCn1nnc2ccccc2c1=O,0.89341908,97491715
-BRD-K32870403,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,1.038171271,97560363
-RAFOXANIDE,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,1.4094,97672016
-BRD-K24908613,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1Cc2ccccc2C1,1.008255309,97743729
-BRD-K99508742,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CN(C)C,1.15909909,97889955
-BRD-K74987780,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,0.92580331,97942480
-TUBOCURARINE CHLORIDE PENTAHYDRATE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-],1.1363,97946538
-CEAROIN 3-METHYL ETHER,COc1cccc(C(=O)c2ccccc2)c1,0.99687,97962227
-BRD-K12479538,O=C1NCC2(CNC2)O1,0.973832589,98047145
-BRD-A97068684,CSC1=N[C@@]2(C)CCCC[C@@H]2c2c1ccc1ccccc21,0.930951865,98096937
-BRD-K32245235,NNC(=O)c1ccc(CN2CCCCC2)o1,1.023039276,98136059
-BRD-K82387512,CCNC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.053964216,98140319
-BRD-K43863642,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,1.001557453,98142881
-BRD-A21268821,Cc1cccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)c1,1.102834738,98214241
-BRD-K57812862,Cn1c(=O)[nH]c2nc[nH]c2c1=O,1.038122775,98385148
-BRD-K46394939,COc1nn(C)cc1-c1n[nH]c(=S)n1C,0.979086199,98396898
-BRD-K61861274,O=C1CO[C@@H](c2ccccc2)CN1,0.980526062,98450741
-BRD-K17241119,NCCN1CCN(c2ccc(F)cc2)CC1,1.025071411,98529723
-BRD-K09119156,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0.927764592,98565479
-BRD-K75693278,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1,0.949923445,98600197
-BRD-K04135474,O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,0.952340926,98605079
-BRD-K80667451,NCC[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1,0.915553074,98676848
-BRD-K26805099,Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(C(C)C)cc1,0.977001135,98691915
-BRD-K45419214,O=S(=O)(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cccc(F)c1,0.983830489,98706694
-XYLOSE,O=C[C@H](O)[C@@H](O)[C@H](O)CO,1.2063,98809181
-DIACERIN,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,0.930215,98893696
-BRD-K66628829,COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)cc1,0.98163955,98922785
-BRD-K86986466,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1,1.08932533,98945998
-THEOBROMINE,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.908285,99244534
-BRD-K32931486,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1,1.021703321,99370672
-BRD-K56762085,Cn1cc(C(=O)Nc2nn[nH]n2)c2ccccc21,0.957108958,99566714
-BRD-K16116293,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2,1.073788107,99569792
-BRD-A71731641,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,1.093432692,99580563
-SPERMINE,NCCCNCCCCNCCCN,0.88508,99605331
-BRD-K38453291,O=S(=O)(NCCCN(C/C=C/c1ccc(F)cc1)C/C=C/c1ccc(F)cc1)c1cccc2cnccc12,0.980293354,99776738
-BRD-K80123852,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.89464569,99837059
-BRD-K37912617,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1,0.95165075,99935182

example-data/stokes20-eco-1000.csv

@@ -1,1001 +0,0 @@
-Name,SMILES,Mean_Inhibition,Activity,id
-FOSFOMYCIN CALCIUM,CC1OC1P(=O)([O-])[O-].[Ca+2],1.0843,Inactive,10010669
-ABIRATERONE,CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12,0.95594,Inactive,10015265
-NOBILETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,0.83375,Inactive,10030844
-NADIFLOXACIN,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0483815,Active,10033206
-RETINYL ACETATE,CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,1.035415,Inactive,10034901
-HALAZONE,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,1.027025,Inactive,10040046
-ATOVAQUONE,O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,1.1919,Inactive,10042688
-DROPERIDOL,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,1.08485,Inactive,10067142
-CUELURE,CC(=O)CCc1ccc(OC(C)=O)cc1,0.897515,Inactive,10074441
-PHENFORMIN HYDROCHLORIDE,Cl.NC(N)=NC(N)=NCCc1ccccc1,1.172,Inactive,10089276
-AZLOCILLIN SODIUM,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-].[Na+],0.263095,Inactive,10093576
-IDRAMANTONE,O=C1C2CC3CC1CC(O)(C3)C2,1.13785,Inactive,10114185
-ARCAINE SULFATE,N=C(N)NCCCCNC(=N)N.O=S(=O)(O)O,1.03065,Inactive,10125857
-ARTENIMOL,CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32OO4,0.637235,Inactive,10141589
-DIHYDRODEHYDROEROSONE,COc1cc2c(cc1OC)-c1c(oc3cc4c(cc3c1=O)CCO4)CO2,0.962525,Inactive,10144502
-CHLORINDIONE,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,1.07155,Inactive,10147435
-ADRENOSTERONE,CC12CC(=O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O,1.05185,Inactive,10149311
-PROSCILLARIDIN A,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,0.97744,Inactive,10158959
-ETHYL DICHLOROORSELLINATE,CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O,1.014255,Inactive,10173519
-LEAD ACETATE,CC(=O)O[PbH2]OC(C)=O,0.90081,Inactive,10174781
-MIDODRINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl,1.1238,Inactive,10176447
-METHYL-2-HYDROXY-PHENYLPROPRIONATE,COC(=O)CCc1ccc(OC)cc1O,0.95897,Inactive,10196103
-ZOLPIDEM,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,0.835605,Inactive,10213451
-SULFAMETER,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,1.14195,Inactive,10224280
-VENLAFAXINE HYDROCHLORIDE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl,1.1374,Inactive,10227283
-ISOKOBUSONE,C=C1CCC2C(CC2(C)C)C(=O)CCC1O,0.973945,Inactive,10233204
-GLUTATHIONE,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,1.05805,Inactive,10245779
-MIANSERIN HYDROCHLORIDE,CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl,1.0286,Inactive,10255427
-ACETYLSALICYLANILIDE,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.93654,Inactive,10256550
-CETRIMONIUM BROMIDE,CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-],0.052217,Active,10269265
-PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1,0.9396,Inactive,10280207
-CARAZOLOL,CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,1.0922,Inactive,10283535
-DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl,1.01517,Inactive,10307694
-NITARSONE,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.966735,Inactive,10327055
-BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl,1.00505,Inactive,10328898
-DOMPERIDONE,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,1.1573,Inactive,10358271
-DIMETHADIONE,CC1(C)OC(=O)NC1=O,1.01648,Inactive,10364594
-CHLORMIDAZOLE,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,0.54387,Inactive,10365440
-AZADIRACHTIN,CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O,0.94184,Inactive,10373472
-METAMECONINE,COc1cc2c(cc1OC)C(=O)OC2,0.910625,Inactive,10379936
-SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.893925,Inactive,10392769
-EUDESMIC ACID,COc1cc(C(=O)O)cc(OC)c1OC,1.08365,Inactive,10404588
-PIRACETAM,NC(=O)CN1CCCC1=O,0.98432,Inactive,10435699
-THIABENDAZOLE,c1ccc2[nH]c(-c3cscn3)nc2c1,0.999975,Inactive,10448790
-FOMEPIZOLE,Cc1cn[nH]c1,1.03255,Inactive,10464395
-ANABASAMINE HYDROCHLORIDE,CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl,0.863565,Inactive,10465153
-L(-)-SORBOSE,O=C(CO)C(O)C(O)C(O)CO,0.97153,Inactive,10512743
-THIAMINE HYDROCHLORIDE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-],1.0955,Inactive,10519560
-FAMPROFAZONE,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,0.99769,Inactive,10525386
-11(12)-EPOXY-URSOLOLACTONE ACETATE,CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)C(C)C52)CCC34C)C1(C)C,0.92529,Inactive,10529890
-BENZYLHYDRAZINE HYDROCHLORIDE,Cl.NNCc1ccccc1,1.01132,Inactive,10557143
-"3,4',5,6,7-PENTAMETHOXYFLAVONE",COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,1.12075,Inactive,10579401
-HYDROCORTISONE BUTYRATE,CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,1.07675,Inactive,10612143
-CLEROCIDIN,CC1CCC2(C)C(C=O)=CCCC2C1(C)CC1OC(O)C(=O)C12CO2,0.046245,Active,10630271
-GEMIFLOXACIN MESYLATE,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O,0.041876,Active,10647039
-ORPHENADRINE CITRATE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.007645,Inactive,10668604
-MELATONIN,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,1.0386,Inactive,10692013
-beta-SITOSTEROL,CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C,0.96876,Inactive,10705070
-ALFUZOSIN HYDROCHLORIDE,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl,1.0539,Inactive,10708213
-LEVOMENTHOL,CC1CCC(C(C)C)C(O)C1,0.93345,Inactive,10710664
-CREATININE,CN1CC(=O)NC1=N,0.973945,Inactive,10716220
-MECYSTEINE HYDROCHLORIDE,COC(=O)C(N)CS.Cl,0.993565,Inactive,10723316
-DIAVERIDINE,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.050236,Active,10732636
-CRUSTECDYSONE,CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C,1.0903,Inactive,10732747
-"MAGNIFERITIN 3,6,7-TRIMETHYL ETHER",COc1cc(O)c2c(=O)c3cc(OC)c(OC)cc3oc2c1,1.0536,Inactive,10740045
-PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-],0.96035,Inactive,10743510
-THYMOQUINONE,CC1=CC(=O)C(C(C)C)=CC1=O,0.970255,Inactive,10747977
-CROTAMITON,CC=CC(=O)N(CC)c1ccccc1C,1.050335,Inactive,10758343
-ALPRENOLOL HYDROCHLORIDE,C=CCc1ccccc1OCC(O)CNC(C)C.Cl,0.903685,Inactive,10762499
-FLUVASTATIN SODIUM,CC(C)n1c(C=CC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+],1.19325,Inactive,10776674
-DOXAPRAM HYDROCHLORIDE,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl,1.0904,Inactive,10844804
-ZALCITABINE,Nc1ccn(C2CCC(CO)O2)c(=O)n1,1.0993,Inactive,10875921
-CYANOCOBALAMIN,CC1=C2N=C(C=C3N=C(C(C)=C4N=C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)OC4C(CO)OC(n5c[n+]([Co]C#N)c6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O,1.04365,Inactive,10882736
-BERGAPTEN,COc1c2ccoc2cc2oc(=O)ccc12,1.1147,Inactive,10914236
-TRICHLORFON,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0.87408,Inactive,10917543
-LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],1.050565,Inactive,10934124
-NOCODAZOLE,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1.05735,Inactive,10947089
-GUAIACOL,COc1ccccc1O,0.929295,Inactive,10948300
-GIBBERELLIC ACID,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,1.01915,Inactive,10955478
-TELENZEPINE HYDROCHLORIDE,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl,0.043984,Active,10967893
-DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O,1.14475,Inactive,10970983
-DEACETYLGEDUNIN,CC1(C)C(=O)C=CC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,0.797455,Inactive,10980756
-EDROPHONIUM CHLORIDE,CC[N+](C)(C)c1cccc(O)c1.[Cl-],1.12605,Inactive,10985220
-FENOFIBRIC ACID,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0.91272,Inactive,10991506
-PIPAMPERONE,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,1.11045,Inactive,11006341
-8-HYDROXYCARAPINIC ACID,CC1(C)C(=O)C2CC3(O)C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C1CC(=O)O,0.97925,Inactive,11006400
-DIHYDROGAMBOGIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4O)C3=O,1.0737,Inactive,11011536
-DETOMIDINE HYDROCHLORIDE,Cc1cccc(Cc2c[nH]cn2)c1C.Cl,1.0995,Inactive,11012594
-AGELASINE,CC(=CCn1c[n+](C)c2c(N)ncnc21)CCC1(C)C(C)CCC2(C)C(C)=CCCC21.[Cl-],1.07017,Inactive,11023541
-SULFAMETHIZOLE,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.901995,Inactive,11048863
-IPROHEPTINE HYDROCHLORIDE,CC(C)CCCC(C)NC(C)C.Cl,1.06315,Inactive,11058545
-PANGAMIC ACID SODIUM,CN(C)CC(=O)OCC(O)C(O)C(O)C(O)C(=O)[O-].[Na+],1.1186,Inactive,11062474
-TRIAMCINOLONE,CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,1.03575,Inactive,11097194
-TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0.80537,Inactive,11097952
-DOCETAXEL,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C.O.O.O,0.722265,Inactive,11149411
-MATRINE,O=C1CCCC2C3CCCN4CCCC(CN12)C34,1.05445,Inactive,11162280
-HALOPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,1.02145,Inactive,11165973
-NIKETHAMIDE,CCN(CC)C(=O)c1cccnc1,0.95479,Inactive,11166599
-16beta-METHYL-16(17)-EPOXY-5-PREGNENOLONE,CC(=O)C12OC1(C)CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,0.955095,Inactive,11186448
-DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],0.98146,Inactive,11187003
-FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,0.541395,Inactive,11192176
-SYRINGIC ACID,COc1cc(C(=O)O)cc(OC)c1O,0.967225,Inactive,11200938
-TIOXOLONE,O=c1oc2cc(O)ccc2s1,0.93819,Inactive,11202580
-CEFOTETAN,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0.0447805,Active,11221274
-IRBESARTAN,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.03535,Inactive,11225332
-STAVUDINE,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,0.80759,Inactive,11243605
-OZAGREL HYDROCHLORIDE,Cl.O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,1.1215,Inactive,11253836
-UREA,NC(N)=O,0.963835,Inactive,11271278
-MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1,0.94558,Inactive,11273098
-CANTHAXANTHIN (euglenanone),CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C,1.05475,Inactive,11278372
-ETHAMBUTOL HYDROCHLORIDE,CCC(CO)NCCNC(CC)CO.Cl.Cl,1.0479,Inactive,11285321
-NIACINAMIDE,NC(=O)c1cccnc1,1.10405,Inactive,11295312
-CLOZAPINE,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,1.06725,Inactive,11296864
-SULFACARBAMIDE,NC(=O)NS(=O)(=O)c1ccc(N)cc1,1.06102,Inactive,11302399
-4-ACETOXYPHENOL,CC(=O)Oc1ccc(O)cc1,0.92669,Inactive,11322636
-PYRONARIDINE TETRAPHOSPHATE,COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O,1.08215,Inactive,11322984
-CARBOPLATIN,N.N.O=C1O[Pt]OC(=O)C12CCC2,1.03075,Inactive,11327263
-CALCIUM GLUCEPTATE,O=C([O-])C(O)C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)C(O)CO.[Ca+2],1.12995,Inactive,11327263
-ZOLMITRIPTAN,CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,0.95115,Inactive,11335144
-OXYCLOZANIDE,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,0.5648,Inactive,11341486
-URIDINE,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,1.0077,Inactive,11344450
-CONESSINE,CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C,1.0981,Inactive,11349961
-D-PHENYLALANINE,Cl.NC(Cc1ccccc1)C(=O)O,1.000325,Inactive,11353254
-"EPHEDRINE (1R,2S) HYDROCHLORIDE",CNC(C)C(O)c1ccccc1.Cl,1.1372,Inactive,11360359
-XYLAZINE,Cc1cccc(C)c1NC1=NCCCS1,1.0038,Inactive,11366295
-MILTEFOSINE [5mM],CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,1.000495,Inactive,11369741
-"ABSCISIC ACID (cis,trans; +/-)",CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,1.04836,Inactive,11383243
-TRYPTOPHAN (L),NC(Cc1c[nH]c2ccccc12)C(=O)O,1.0594,Inactive,11387303
-THALIDOMIDE,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,1.0903,Inactive,11408238
-AMPIROXICAM,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,1.026915,Inactive,11424269
-GUANABENZ ACETATE,CC(=O)O.N=C(N)NN=Cc1c(Cl)cccc1Cl,0.884815,Inactive,11430059
-RETUSIN,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,0.772455,Inactive,11434808
-KHAYANTHONE,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)C(=O)C4OC423)C1(C)C,0.981665,Inactive,11444785
-PRAMIPEXOLE DIHYDROCHLORIDE,CCCNC1CCc2nc(N)sc2C1.Cl.Cl,0.934325,Inactive,11444986
-CETALKONIUM CHLORIDE,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],0.093284,Active,11449807
-PAROXYPROPIONE,CCC(=O)c1ccc(O)cc1,1.02241,Inactive,11451260
-"CHOLESTAN-3beta,5alpha,6beta-TRIOL",CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,1.0365,Inactive,11451263
-MEGLUTOL,CC(O)(CC(=O)O)CC(=O)O,0.85529,Inactive,11452537
-ANGOLENSIN (R),COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1,0.85613,Inactive,11453769
-LOVASTATIN,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0.973405,Inactive,11463337
-NAFRONYL OXALATE,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C(O)C(=O)O,0.9382,Inactive,11475855
-SELAMECTIN,COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O,0.84639,Inactive,11479197
-APRAMYCIN SULFATE,CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O.O=S(=O)(O)O,1.20305,Inactive,11490278
-IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1.075,Inactive,11499288
-"3,7-DIMETHOXYFLAVONE",COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1,1.04275,Inactive,11507096
-PREGNENOLONE,CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,1.09825,Inactive,11509413
-ACENEURAMIC ACID,CC(=O)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO,1.21185,Inactive,11518588
-METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,1.1285,Inactive,11522885
-SPICULISPORIC ACID,CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1,1.04505,Inactive,11554676
-EPIGALLOCATECHIN,Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2,1.02789,Inactive,11554760
-DEXLANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,1.00764,Inactive,11576116
-CYSTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCSSCCN,0.928035,Inactive,11578460
-XANTHURENIC ACID,O=C(O)c1cc(O)c2cccc(O)c2n1,0.94498,Inactive,11636623
-METHSCOPOLAMINE BROMIDE,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-],1.05335,Inactive,11639186
-SILDENAFIL CITRATE,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.962795,Inactive,11738203
-ITRACONAZOLE HYDROCHLORIDE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.Cl.Cl,1.13705,Inactive,11776753
-NICOTINYL ALCOHOL TARTRATE,O=C(O)C(O)C(O)C(=O)O.OCc1cccnc1,1.06165,Inactive,11900027
-FENIPENTOL,CCCCC(O)c1ccccc1,0.972765,Inactive,11952076
-NIMESULIDE,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,0.92525,Inactive,12051696
-SULFAMONOMETHOXINE,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0.874365,Inactive,12096187
-HYDROLYSIS PRODUCT OF BUSSEIN,CC(C)C(O)=C1C(=O)OC(c2ccoc2)C2(C)C(O)C(O)C34OC5(C)OC3(C12)C(O)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)O,1.0456,Inactive,12135393
-alpha-HYDROXYDEOXYCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,1.1438,Inactive,12235113
-APIOLE,C=CCc1cc(OC)c2c(c1OC)OCO2,0.98974,Inactive,12321117
-RIBOFLAVIN,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,0.98086,Inactive,12366994
-METHYL EUDESMATE,COC(=O)c1cc(OC)c(OC)c(OC)c1,1.0941,Inactive,12597837
-METHYLENE BLUE,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.[Cl-],0.934465,Inactive,12618018
-SALSALATE,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,1.0382,Inactive,12690040
-BROXALDINE,Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,0.528455,Inactive,12700973
-LUMIRACOXIB,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,1.02575,Inactive,12878695
-GLIMEPIRIDE,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,0.98322,Inactive,13031199
-CEPHALOSPORIN C Zn,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)[O-])C2SC1.[Zn+2],0.9959,Inactive,13034201
-HEXYLENE GLYCOL,CC(O)CC(C)(C)O,0.98897,Inactive,13432419
-SANTONIN,CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,0.93728,Inactive,13520449
-NALED,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.944515,Inactive,13787737
-LEVONORDEFRIN,CC(N)C(O)c1ccc(O)c(O)c1,1.05455,Inactive,13851192
-CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,0.81145,Inactive,13856050
-GLUCOSAMINIC ACID,NC(C(=O)O)C(O)C(O)C(O)CO,0.999795,Inactive,14042806
-GARLICIN,C=CCSSCC=C,1.0115,Inactive,14146216
-TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl,1.025545,Inactive,14211124
-POSACONAZOLE,CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.9466,Inactive,14241478
-ERYTHROMYCIN,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,0.394435,Inactive,14503643
-PANTETHINE,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,0.992375,Inactive,14514652
-DEXPANTHENOL,CC(C)(CO)C(O)C(=O)NCCCO,1.12915,Inactive,14797726
-"EPIAFZELECHIN (2R,3R)(-)",Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1,1.04485,Inactive,14837752
-QUIPAZINE MALEATE,O=C(O)C=CC(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1,0.991405,Inactive,14861217
-BENACTYZINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.Cl,1.0101,Inactive,14945191
-"GLYCYRRHIZIC ACID, AMMONIUM SALT",CC1(C(=O)[O-])CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)(C)C(OC5OC(C(=O)[O-])C(OC6OC(C(=O)[O-])C(O)C(O)C6O)C(O)C5O)CCC34C)C2C1.[NH4+].[NH4+].[NH4+],1.05925,Inactive,14983423
-AZAPERONE,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,1.02345,Inactive,14988858
-THIOGUANINE,Nc1nc2nc[nH]c2c(=S)[nH]1,0.945165,Inactive,15021852
-OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,1.1768,Inactive,15212506
-RIFAPENTINE,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,0.0718695,Active,15213390
-CARVEDILOL,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,0.80021,Inactive,15398558
-PANTOTHENIC ACID(d) Na salt,CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].[Na+],1.0257,Inactive,15403565
-TRANYLCYPROMINE SULFATE,NC1CC1c1ccccc1.O=S(=O)(O)O,1.02475,Inactive,15441076
-NARINGIN,CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O,1.005125,Inactive,15744167
-GOSSYPOL,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,1.01944,Inactive,15755784
-PUERARIN,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12,0.850795,Inactive,15926351
-ACETOHYDROXAMIC ACID,CC(=O)NO,1.08895,Inactive,16065141
-ACETYL EVERNINIC ACID,COc1cc(C)c(C(=O)O)c(OC(C)=O)c1,0.993395,Inactive,16120610
-"3,4'-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,0.981165,Inactive,16228121
-PYRVINIUM PAMOATE,Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,0.99576,Inactive,16248567
-LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl,0.047809,Active,16517632
-AMEZINIUM METILSULFATE,COS(=O)(=O)[O-].COc1cc(N)cn[n+]1-c1ccccc1,0.987015,Inactive,16738066
-PIPERIDOLATE HYDROCHLORIDE,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl,0.980575,Inactive,16748368
-ELETRIPTAN HYDROBROMIDE,Br.CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,1.02413,Inactive,16782714
-EMEDASTINE DIFUMARATE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O,1.1072,Inactive,16857926
-TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,0.84896,Inactive,17112874
-ISOSORBIDE DINITRATE,O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,1.01323,Inactive,17269185
-TIMOLOL MALEATE,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.O=C(O)C=CC(=O)O,0.974,Inactive,17280944
-TILORONE,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,1.02719,Inactive,17324980
-SAFROLE,C=CCc1ccc2c(c1)OCO2,1.08155,Inactive,17474700
-ARECOLINE HYDROBROMIDE,Br.COC(=O)C1=CCCN(C)C1,1.0495,Inactive,17521971
-CHOLESTAN-3-ONE,CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C,0.893735,Inactive,17548010
-LORATADINE,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0.852385,Inactive,17738712
-PAPAVERINE HYDROCHLORIDE,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,0.958605,Inactive,18029783
-NITHIAMIDE,CC(=O)Nc1ncc([N+](=O)[O-])s1,0.922725,Inactive,18076135
-NAFCILLIN SODIUM,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.18075,Inactive,18382309
-RIBAVIRIN,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,0.645315,Inactive,18458323
-FIROCOXIB,CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1,0.971025,Inactive,18565867
-DICHLORODIPHENYLTRICHLOROETHANE,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1.12895,Inactive,18929888
-RETINYL PALMITATE,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,0.857705,Inactive,18994356
-DEXTROMETHORPHAN HYDROBROMIDE,Br.COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,1.06345,Inactive,19030290
-"5,7,4'-TRIMETHOXYISOFLAVONE",COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1,0.851635,Inactive,19172416
-ALEURETIC ACID,O=C(O)CCCCCCCC(O)C(O)CCCCCCO,1.14425,Inactive,19278828
-NICERGOLINE,COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,0.940535,Inactive,19681230
-PROTIONAMIDE,CCCc1cc(C(N)=S)ccn1,1.08535,Inactive,19778086
-METHYLPREDNISOLONE SODIUM SUCCINATE,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)[O-])C2(C)C=CC(=O)C=C12.[Na+],1.04785,Inactive,19906489
-PRAZOSIN HYDROCHLORIDE [10mg],COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl,1.01848,Inactive,19954694
-MEPRYLCAINE HYDROCHLORIDE,CCCNC(C)(C)COC(=O)c1ccccc1.Cl,1.02667,Inactive,20000404
-AGARIC ACID,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,0.962925,Inactive,20159337
-PREDNISOLONE,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.04955,Inactive,20220369
-ACIPIMOX,Cc1cnc(C(=O)O)c[n+]1[O-],0.995565,Inactive,20609180
-BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.60346,Inactive,20961843
-CLEMASTINE FUMARATE,CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)C=CC(=O)O,1.00506,Inactive,21135240
-BETULIN,C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,0.91458,Inactive,21585789
-LAPATINIB,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,0.93696,Inactive,21600929
-"6,2'-DIHYDROXYFLAVONE",O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,0.990205,Inactive,21718088
-DIBUTYL PHTHALATE,CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.1148,Inactive,21789988
-LAGOCHILIN,CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2,0.98064,Inactive,21840960
-"3,7-DIHYDROXYFLAVONE",O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,1.0821,Inactive,21870030
-CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,0.55068,Inactive,21926702
-ESCITALOPRAM OXALATE,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O,1.0829,Inactive,21938323
-DIMINAZENE ACETURATE,CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,1.0147,Inactive,22111885
-LOXOPROFEN,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,1.1389,Inactive,22143321
-AVOCADYNE ACETATE,C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,0.8475,Inactive,22185018
-TILMICOSIN,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,0.86416,Inactive,22196896
-PRIDINOL METHANESULFONATE,CS(=O)(=O)O.OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,1.12495,Inactive,22489458
-BITOSCANATE,S=C=Nc1ccc(N=C=S)cc1,1.01615,Inactive,22604832
-GLYCERIN,OCC(O)CO,1.012,Inactive,22776105
-PROLINE (L),O=C(O)C1CCCN1,0.975885,Inactive,22847600
-YOHIMBINE HYDROCHLORIDE,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21.Cl,1.0964,Inactive,22932384
-ASCORBIC ACID,O=C1OC(C(O)CO)C(O)=C1O,0.989905,Inactive,22994455
-PEMPIDINE TARTRATE,CN1C(C)(C)CCCC1(C)C.O=C(O)C(O)C(O)C(=O)O,0.992885,Inactive,23079123
-IOPANIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0.83173,Inactive,23173986
-CYCLOVERATRYLENE,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.87533,Inactive,23341536
-TETRACAINE HYDROCHLORIDE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl,0.883015,Inactive,23358883
-NEROL,CC(C)=CCCC(C)=CCO,0.884965,Inactive,23530061
-BENFLUOREX HYDROCHLORIDE,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl,0.81548,Inactive,23573091
-DOXYCYCLINE HYDROCHLORIDE,CC1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl,0.059537,Active,23655703
-GALANGIN,O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,0.996045,Inactive,24002299
-PICROPODOPHYLLIN,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,0.871335,Inactive,24046777
-OCTOPAMINE HYDROCHLORIDE,Cl.NCC(O)c1ccc(O)cc1,1.07585,Inactive,24085511
-4-METHYLESCULETIN,Cc1cc(=O)oc2cc(O)c(O)cc12,1.03981,Inactive,24179546
-SODIUM LACTATE,CC(O)C(=O)[O-].[Na+],0.863945,Inactive,24491790
-DUARTIN (-),COc1ccc(C2COc3c(ccc(O)c3OC)C2)c(OC)c1O,1.0649,Inactive,24678019
-GALANTAMINE,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,0.935695,Inactive,24819864
-DORZOLAMIDE,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl,1.10985,Inactive,24834566
-"2',4-DIHYDROXYCHALCONE",O=C(C=Cc1ccc(O)cc1)c1ccccc1O,0.90399,Inactive,24937372
-BENZOIC ACID,O=C(O)c1ccccc1,0.946375,Inactive,25058997
-DEHYDRODEGUELIN,COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2,1.10815,Inactive,25498093
-CEFOPERAZONE,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,0.0459905,Active,25505258
-ISOLEUCINE (L),CCC(C)C(N)C(=O)O,0.92251,Inactive,25665903
-QUINESTROL,C#CC1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CCC21C,1.02395,Inactive,25742338
-SULFAQUINOXALINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1.[Na+],0.99383,Inactive,25761523
-OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0447265,Active,25772369
-CARBIMAZOLE,CCOC(=O)n1ccn(C)c1=S,1.08725,Inactive,25890910
-RETRORSINE,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23,1.0356,Inactive,25907875
-ALLANTOIN,NC(=O)NC1NC(=O)NC1=O,0.98636,Inactive,25984782
-PUTRESCINE DIHYDROCHLORIDE,Cl.Cl.NCCCCN,0.99885,Inactive,26132440
-EVERNIC ACID,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1,1.0769,Inactive,26284808
-AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.[Na+],1.1037,Inactive,26292191
-GALLAMINE TRIETHIODIDE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-],1.15235,Inactive,26451411
-OXAPROZIN,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,1.15885,Inactive,26454321
-NATEGLINIDE,CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,1.1762,Inactive,26588254
-METHYL TRIMETHOXYCINNAMATE,COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1,1.10085,Inactive,26604157
-DANAZOL,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,1.11403,Inactive,26654809
-LANOSTEROL ACETATE,CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCC=C(C)C)C1(C)CC3,0.975375,Inactive,26836191
-DERACOXIB,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0.955055,Inactive,26885593
-METOCLOPRAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl,1.1521,Inactive,27077246
-GARCINOLIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)OC2(CC=C(C)C(=O)O)C(=O)O)C3=O,1.0937,Inactive,27205253
-NANOFIN,CC1CCCC(C)N1,1.10925,Inactive,27558503
-NIZATIDINE,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.96378,Inactive,27804427
-PROCARBAZINE HYDROCHLORIDE,CNNCc1ccc(C(=O)NC(C)C)cc1,1.0831,Inactive,27859814
-SULFADOXINE,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,1.031585,Inactive,27885462
-AZTREONAM,CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0.0498545,Active,27926044
-NITRENDIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,0.765325,Inactive,27950404
-EPINEPHRINE BITARTRATE,CNCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O,1.1698,Inactive,28010653
-LAPACHENOL,COc1cc2c(c3ccccc13)OC(C)(C)C=C2,0.89034,Inactive,28243836
-AGMATINE SULFATE,N=C(N)NCCCCN.O=S(=O)(O)O,1.01835,Inactive,28444942
-CARBAZOCHROME,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21,0.97835,Inactive,28514357
-LINDANE,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,1.02666,Inactive,28658327
-ISOCOTOIN,COc1cc(O)cc(O)c1C(=O)c1ccccc1,0.74555,Inactive,28775777
-ETHYNODIOL DIACETATE,C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C,0.96166,Inactive,28812618
-PYRIDOXINE HYDROCHLORIDE,Cc1ncc(CO)c(CO)c1O.Cl,1.0547,Inactive,28835356
-DOXYLAMINE SUCCINATE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,0.78665,Inactive,28884141
-ENALAPRIL MALEATE,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O.O=C(O)C=CC(=O)O,1.07155,Inactive,28935031
-APIGENIN,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.0628,Inactive,29084026
-MENAQUINONE-4,CC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O,0.960465,Inactive,29557267
-HEMATOPORPHYRIN,Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)c(C)c3CCC(=O)O,1.06285,Inactive,29653259
-TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN,1.11845,Inactive,29759321
-CARBINOXAMINE MALEATE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)C=CC(=O)O,0.986015,Inactive,29772029
-GUAIFENESIN,COc1ccccc1OCC(O)CO,1.1121,Inactive,29784583
-PROPOFOL,CC(C)c1cccc(C(C)C)c1O,0.858835,Inactive,29828597
-ADIPIC ACID,O=C(O)CCCCC(=O)O,0.966525,Inactive,29910208
-HYDROCORTISONE,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.0261,Inactive,30102518
-LINAGLIPTIN,CC#CCN1C(N2CCCC(N)C2)=NC2C1C(=O)N(Cc1nc(C)c3ccccc3n1)C(=O)N2C,0.921945,Inactive,30169757
-ERYTHROMYCIN ESTOLATE,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,0.952925,Inactive,30205493
-CITRULLINE,NC(=O)NCCCC(N)C(=O)O,1.07035,Inactive,30257331
-ESTRAGOLE,C=CCc1ccc(OC)cc1,0.9027,Inactive,30298757
-GENISTEIN,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,1.0291,Inactive,30357310
-GRISEOFULVIC ACID,COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=CC(=O)CC1C,0.92479,Inactive,30389512
-DESOGESTREL,C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC,0.990535,Inactive,30446134
-ARTEMETHER,COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,0.440705,Inactive,30636982
-FELBINAC,O=C(O)Cc1ccc(-c2ccccc2)cc1,0.82088,Inactive,30718252
-IDAZOXAN HYDROCHLORIDE,Cl.c1ccc2c(c1)OCC(C1=NCCN1)O2,0.93645,Inactive,30763926
-BACITRACIN,CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NCCCCC2NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,0.75754,Inactive,30776478
-AMOROLFINE HYDROCHLORIDE,CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1.Cl,1.1278,Inactive,31020864
-SULBACTAM,CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.358025,Inactive,31098624
-DICHLOROPHEN,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,0.3982,Inactive,31384946
-VALETHAMATE BROMIDE,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-],0.85746,Inactive,31475358
-CYCLOBENZAPRINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl,0.820225,Inactive,31610000
-SULFLURAMID,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.97249,Inactive,31869435
-HYDROCHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,1.03199,Inactive,32075169
-RANITIDINE HYDROCHLORIDE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl,1.0922,Inactive,32092037
-SALVINORIN A,COC(=O)C1CC(OC(C)=O)C(=O)C2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C,1.01785,Inactive,32116654
-CITICOLINE,C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,0.96681,Inactive,32197580
-DIMENHYDRINATE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O,0.049107,Active,32261682
-GUANIDINE HYDROCHLORIDE,Cl.Cl.N=C(N)N,0.937835,Inactive,32291493
-AVOCATIN B,C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO,0.97879,Inactive,32293718
-ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.049038,Active,32352002
-DEBRISOQUIN SULFATE,N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O,1.0196,Inactive,32482201
-GLYCOCHOLIC ACID,CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,0.915715,Inactive,32565959
-CIPROFIBRATE,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,1.05545,Inactive,32619913
-HYPOXANTHINE,O=c1[nH]cnc2nc[nH]c12,1.05415,Inactive,32743004
-COLISTIN SULFATE,CCC(C)C1NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)CC)NC1=O.O=S(=O)(O)O.O=S(=O)(O)O,0.0475045,Active,32780990
-LEVOSULPIRIDE,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,1.0432,Inactive,33225538
-GABOXADOL HYDROCHLORIDE,Cl.Oc1noc2c1CCNC2,1.06795,Inactive,33359325
-APIGENIN DIMETHYL ETHER,COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1,1.0689,Inactive,33439211
-FIPRONIL,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,0.874715,Inactive,33677831
-TETROQUINONE,O=C1C(O)=C(O)C(=O)C(O)=C1O,0.95137,Inactive,33778997
-DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,1.10975,Inactive,33905076
-ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,1.03813,Inactive,33944437
-METACETAMOL,CC(=O)Nc1cccc(O)c1,1.0818,Inactive,34096931
-EBASTINE,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,0.904095,Inactive,34114001
-ORNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,1.10375,Inactive,34210217
-CLOPERASTINE HYDROCHLORIDE,Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,0.933365,Inactive,34426411
-IDOXURIDINE,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,1.0588,Inactive,34481213
-DIRITHROMYCIN,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C2NC(COCCOC)OC(C2C)C1(C)O,0.433495,Inactive,34856987
-HYDROQUINONE,Oc1ccc(O)cc1,1.14035,Inactive,35214314
-AMPHOTERICIN B,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,1.020935,Inactive,35327280
-ISOPIMPINELLIN,COc1c2ccoc2c(OC)c2oc(=O)ccc12,0.804465,Inactive,35352352
-OCTOCRYLENE,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,1.03011,Inactive,35401471
-ISOPROTERENOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl,0.89544,Inactive,35506847
-AMANTADINE HYDROCHLORIDE,Cl.NC12CC3CC(CC(C3)C1)C2,1.11775,Inactive,35790632
-INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,1.09705,Inactive,35828817
-ANDIROBIN,C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CCC2(C)C(c3ccoc3)OC(=O)C3OC132,1.06915,Inactive,35886842
-PENTETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.32751,Inactive,35887016
-FOMEPIZOLE HYDROCHLORIDE,Cc1cn[nH]c1.Cl,1.00834,Inactive,35947982
-PROPYLTHIOURACIL,CCCc1cc(=O)[nH]c(=S)[nH]1,1.04825,Inactive,35970609
-MUNDOSERONE,COc1ccc2c(c1)OC1COc3cc(OC)c(OC)cc3C1C2=O,0.989985,Inactive,36251290
-CARNOSIC ACID,CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,0.86132,Inactive,36336219
-TETRACYCLINE HYDROCHLORIDE,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.Cl,0.0522165,Active,36517038
-"CANRENOIC ACID, POTASSIUM SALT",CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)[O-].[K+],0.952495,Inactive,36658236
-FLEROXACIN,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.044175,Active,36685547
-"7-OXOCALLITRISIC ACID, METHYL ESTER",COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3C(=O)CC12,1.12045,Inactive,36843435
-BROMOPRIDE,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,1.0979,Inactive,37321019
-ADRENALONE HYDROCHLORIDE,CNCC(=O)c1ccc(O)c(O)c1.Cl,1.0735,Inactive,37532778
-TRIAMCINOLONE ACETONIDE,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,1.11425,Inactive,37616476
-NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0.0456015,Active,37644530
-NITROFURAZONE,NC(=O)NN=Cc1ccc([N+](=O)[O-])o1,0.0474375,Active,37720163
-2-HYDROXY-5 (6)EPOXY-TETRAHYDROCARYOPHYLLENE,CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,0.966625,Inactive,37735676
-GENTIAN VIOLET,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-],1.03022,Inactive,37748663
-CAPRYILIDENE,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,1.05775,Inactive,37858855
-HEXAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-],0.861725,Inactive,38020515
-PAZUFLOXACIN MESYLATE,CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.CS(=O)(=O)O,0.04758,Active,38068870
-DIMETHYLFRAXETIN,COc1cc2ccc(=O)oc2c(OC)c1OC,1.01728,Inactive,38144144
-OXYPHENONIUM BROMIDE,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-],1.17255,Inactive,38146364
-"7-DESACETOXY-6,7-DEHYDROGEDUNIN",CC1(C)C(=O)C=CC2(C)C1C=CC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC312,1.159,Inactive,38177867
-FAMPRIDINE,Nc1ccncc1,1.13275,Inactive,38249140
-TAZOBACTAM,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.98549,Inactive,38254101
-ISOXSUPRINE HYDROCHLORIDE,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,1.02446,Inactive,38311850
-DIPERODON HYDROCHLORIDE,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0.934475,Inactive,38316672
-MADECASSIC ACID,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,1.1126,Inactive,38367340
-VULPINIC ACID,COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1,0.95063,Inactive,38774565
-DEQUALINIUM CHLORIDE,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-],0.627015,Inactive,38958089
-DEFERASIROX ,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,1.0381,Inactive,38993215
-CHLOROBUTANOL,CC(C)(O)C(Cl)(Cl)Cl,1.04042,Inactive,39109651
-SYNEPHRINE TARTRATE,CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.O=C(O)C(O)C(O)C(=O)O,1.06485,Inactive,39157383
-VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,1.2146,Inactive,39202664
-OXETHAZAINE,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,0.877655,Inactive,39253644
-PYRETHRINS,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,1.0248,Inactive,39376053
-ARACHIDONIC ACID,CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,0.965685,Inactive,39622244
-BENZYL ALCOHOL,OCc1ccccc1,1.0281,Inactive,39847547
-TELITHROMYCIN,CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,0.0498545,Active,39907434
-SCLAREOLIDE,CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,0.873315,Inactive,39949682
-PIPLARTINE,COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC,1.08565,Inactive,39987719
-FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl,1.1996,Inactive,40129621
-LYNESTRENOL,C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,1.045525,Inactive,40195950
-LEOIDIN DIMETHYL ETHER,COC(=O)c1c(C)c2c(c(C)c1OC)OC(=O)c1c(C)c(Cl)c(OC)c(Cl)c1O2,1.17425,Inactive,40242722
-PURPUROGALLIN,O=c1c(O)cccc2cc(O)c(O)c(O)c12,0.903155,Inactive,40282268
-EUGENOL,C=CCc1ccc(O)c(OC)c1,1.1026,Inactive,40638586
-MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl,1.10875,Inactive,40819395
-MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],0.98533,Inactive,41233420
-SPERMIDINE TRIHYDROCHLORIDE,Cl.Cl.Cl.NCCCCNCCCN,0.931825,Inactive,41261402
-TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1,0.98319,Inactive,41280027
-METHIONINE (L),CSCCC(N)C(=O)O,1.11375,Inactive,41318731
-TENOFOVIR,CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,0.983895,Inactive,41324521
-ACECAINIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl,0.996235,Inactive,41398678
-CLONIDINE HYDROCHLORIDE,Cl.Clc1cccc(Cl)c1N=C1NCCN1,1.2064,Inactive,41402478
-TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.963005,Inactive,41419769
-CINTRIAMIDE,COc1cc(C=CC(N)=O)cc(OC)c1OC,1.0503,Inactive,41641249
-LEVOSIMENDAN,CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,1.0523,Inactive,41704512
-"6,3'-DIMETHOXYFLAVONE",COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1,0.877765,Inactive,41768657
-BICUCULLINE (+),CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,1.09505,Inactive,41847145
-CHLOROTHALONIL,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,0.80708,Inactive,41869868
-FLUTAMIDE,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,0.86624,Inactive,41980728
-p-ANISIC ACID,COc1ccc(C(=O)O)cc1,1.04445,Inactive,42153845
-SENNOSIDE A,O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O,1.011915,Inactive,42223229
-DOCONEXENT,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O,1.05425,Inactive,42229492
-KETOROLAC TROMETHAMINE,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,0.914475,Inactive,42352587
-PEUCENIN,CC(C)=CCc1c(O)cc2oc(C)cc(=O)c2c1O,0.957525,Inactive,42402139
-FLUROTHYL,FC(F)(F)COCC(F)(F)F,1.18135,Inactive,42627749
-PODOTOTARIN,CC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CCC2C(C)(C)CCCC32C)cc2c1CCC1C(C)(C)CCCC21C,1.05895,Inactive,42720585
-GLYCOPYRROLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-],0.93258,Inactive,42811515
-CARBETAPENTANE CITRATE,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,1.0842,Inactive,42969984
-DEMETHYLNOBILETIN,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,1.1058,Inactive,42997183
-CHLORPROPAMIDE,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1.010525,Inactive,43029004
-OXYBENZONE,COc1ccc(C(=O)c2ccccc2)c(O)c1,0.93375,Inactive,43088854
-LEVAMISOLE HYDROCHLORIDE,Cl.c1ccc(C2CN3CCSC3=N2)cc1,1.033965,Inactive,43117988
-TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl,0.895,Inactive,43274569
-ESTRADIOL VALERATE,CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,0.872515,Inactive,43283249
-ZOLEDRONIC ACID,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,1.0727,Inactive,43372623
-PLUMBAGIN,CC1=CC(=O)c2c(O)cccc2C1=O,0.76077,Inactive,43375785
-"DIHYDROJASMONIC ACID, METHYL ESTER",CCCCCC1C(=O)CCC1CC(=O)OC,1.186,Inactive,43407199
-METARAMINOL BITARTRATE,CC(N)C(O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O,0.957275,Inactive,43416482
-SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],0.745775,Inactive,43448275
-SODIUM PHENYLACETATE,O=C([O-])Cc1ccccc1.[Na+],0.933895,Inactive,43704248
-"5-HYDROXY-2',4',7,8-TETRAMETHOXYFLAVONE",COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)c(OC)c1,0.98705,Inactive,43722904
-BEXAROTENE,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,1.04135,Inactive,43735557
-MERCAPTOPURINE,S=c1[nH]cnc2nc[nH]c12,0.82224,Inactive,43738261
-BORNEOL,CC1(C)C2CCC1(C)C(O)C2,0.908065,Inactive,43774312
-7-DEACETYLKHIVORIN,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,0.98101,Inactive,43828592
-DIBUCAINE HYDROCHLORIDE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl,1.1237,Inactive,43881524
-MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,1.092,Inactive,43882464
-MEPIROXOL,[O-][n+]1cccc(CO)c1,1.010235,Inactive,43939942
-LOFEXIDINE  HYDROCHLORIDE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl,1.02071,Inactive,44007989
-MEDRYSONE,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,0.934815,Inactive,44074503
-CEFADROXIL,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,0.98552,Inactive,44144396
-OXFENDAZOLE,COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1,0.86832,Inactive,44260845
-TRIACETIN,CC(=O)OCC(COC(C)=O)OC(C)=O,1.01194,Inactive,44569668
-XANTHONE,O=c1c2ccccc2oc2ccccc12,1.03138,Inactive,44741891
-SPIRONOLACTONE,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,1.1142,Inactive,44849141
-USNIC ACID,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,1.09915,Inactive,44861008
-OLOPATADINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21.Cl,0.044173,Active,44861161
-TINIDAZOLE,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,1.13155,Inactive,45078859
-DERRUSNIN,COc1cc(OC)c2c(OC)c(-c3ccc4c(c3)OCO4)c(=O)oc2c1,0.941255,Inactive,45086186
-DEOXYCHOLIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,0.858705,Inactive,45089598
-CETYLPYRIDINIUM CHLORIDE,CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-],0.071299,Active,45211830
-ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1,0.91772,Inactive,45265514
-TOPIRAMATE,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,0.850465,Inactive,45588709
-MEVALONIC ACID LACTONE,CC1(O)CCOC(=O)C1,0.907555,Inactive,45607535
-ALTHIAZIDE,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,1.08395,Inactive,45659966
-ISOOSAJIN,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1,1.00002,Inactive,45746465
-EMPAGLIFLOZIN,OC1OC(c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)C(O)C(O)C1O,1.0144,Inactive,45777879
-NOVOBIOCIN SODIUM,COC1C(OC(N)=O)C(O)C(Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+],0.70124,Inactive,46026658
-STREPTOMYCIN SULFATE [5mM; 10% aq DMSO + 5mM ethanolamine],CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O.O=S(=O)(O)O,1.11055,Inactive,46046048
-alpha-LAPACHONE,CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O,1.01302,Inactive,46068063
-FLURBIPROFEN,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,1.0283,Inactive,46110936
-OLMESARTAN MEDOXOMIL,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.096,Inactive,46153384
-EVANS BLUE,Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+],2.2632,Inactive,46236005
-CHLORAMINE-T,Cc1ccc(S(=O)(=O)[N-]Cl)cc1.[Na+],1.0495,Inactive,46242811
-ADELMIDROL,O=C(CCCCCCCC(=O)NCCO)NCCO,0.892175,Inactive,46486992
-SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1,1.02694,Inactive,46620010
-PENTOXIFYLLINE,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,1.118,Inactive,46691242
-BUFEXAMAC,CCCCOc1ccc(CC(=O)NO)cc1,0.85675,Inactive,46927055
-EMTRICITABINE,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,1.06365,Inactive,47057150
-"7,4'-DIMETHOXYISOFLAVONE",COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,1.06935,Inactive,47204347
-IBANDRONATE SODIUM,CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+],0.941185,Inactive,47224380
-DIMETHYLSULFONE,CS(C)(=O)=O,1.04825,Inactive,47247926
-GLICLAZIDE,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,1.08865,Inactive,47408462
-ANTIPYRINE,Cc1cc(=O)n(-c2ccccc2)n1C,1.01528,Inactive,47661850
-SULFANILATE ZINC,Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.[Zn+2],1.02745,Inactive,47667188
-SALIDROSIDE,OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O,0.95771,Inactive,47730452
-METHYL CHOLATE,COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,1.0284,Inactive,47781224
-RISPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1.09525,Inactive,47787980
-THIOSTREPTON,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,1.13485,Inactive,47802422
-OXYMATRINE,O=C1CCCC2C3CCC[N+]4([O-])CCCC(CN12)C34,1.002445,Inactive,47821098
-NONIVAMIDE,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0.96778,Inactive,47853600
-ACETRIAZOIC ACID,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,1.15935,Inactive,48407693
-SITAGLIPTIN PHOSPHATE,NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O,0.870365,Inactive,48445008
-NITROMIDE,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.92555,Inactive,48452209
-ISOCONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O,0.73928,Inactive,48778541
-DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl,1.0943,Inactive,48784870
-2-HYDROXYXANTHONE,O=c1c2ccccc2oc2ccc(O)cc12,1.11195,Inactive,49055686
-BAZEDOXIFENE ACETATE,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.841655,Inactive,49130007
-EQUILIN,CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O,0.988065,Inactive,49281494
-TANSHINONE IIA,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,1.119,Inactive,49388145
-FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1.0309,Inactive,49469043
-ROCURONIUM BROMIDE,C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1.[Br-],1.0301,Inactive,49752317
-METHYLPREDNISOLONE,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12,1.1766,Inactive,49763061
-DIHYDROTANSHINONE I,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,1.1289,Inactive,49841734
-EXALAMIDE,CCCCCCOc1ccccc1C(N)=O,0.944595,Inactive,50555706
-"3,4,5-TRIMETHOXYBENZALDEHYDE",COc1cc(C=O)cc(OC)c1OC,1.04195,Inactive,50593492
-AMYGDALIN,N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1,1.05205,Inactive,50730579
-NEBIVOLOL HYDROCHLORIDE,Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,1.06025,Inactive,50951430
-CHLORQUINALDOL,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,1.09895,Inactive,50963841
-CARGLUMIC ACID,NC(=O)NC(CCC(=O)O)C(=O)O,1.057535,Inactive,51212352
-RISEDRONATE SODIUM,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+],1.0804,Inactive,51515523
-ACETYL-L-LEUCINE,CC(=O)NC(CC(C)C)C(=O)O,0.91205,Inactive,51536456
-AVERMECTIN A1a,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(OC)C(C)=CC(C(=O)O1)C34O)O2,0.94853,Inactive,51632464
-BEKANAMYCIN SULFATE,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.048321,Active,51738467
-ALRESTATIN,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0.98984,Inactive,51753132
-LAWSONE,O=C1C=C(O)C(=O)c2ccccc21,0.89072,Inactive,51820926
-KHIVORIN,CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,1.1458,Inactive,51889968
-ESCIN,CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C,0.73998,Inactive,51908620
-THIAMPHENICOL,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,0.37493,Inactive,52096759
-ISOGINKGETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,1.01255,Inactive,52458925
-PTAEROXYLIN,CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1,0.97833,Inactive,52783068
-CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O.Cl,0.86334,Inactive,52802900
-METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1,0.8474,Inactive,52933413
-METHYL ORSELLINATE,COC(=O)c1c(C)cc(O)cc1O,0.963815,Inactive,52966225
-TRICAINE MESYLATE,CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O,1.0261,Inactive,53006257
-FENOTEROL HYDROBROMIDE,Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,1.00655,Inactive,53192000
-MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,0.9799,Inactive,53253223
-DIOSMIN,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,1.1107,Inactive,53292928
-PIMETHIXENE MALEATE,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)C=CC(=O)O,0.96668,Inactive,53325143
-DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl,0.88096,Inactive,53585599
-ETHYL VANILLIN,CCOc1cc(C=O)ccc1O,0.910635,Inactive,54286052
-OXOLAMINE CITRATE,CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.96772,Inactive,54320379
-ISOPOMIFERIN,CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)c(O)c5)coc24)OC(C)(C)CC3)O1,0.98141,Inactive,54378811
-FERULIC ACID,COc1cc(C=CC(=O)O)ccc1O,0.84644,Inactive,54397532
-MIMOSINE,NC(Cn1ccc(=O)c(O)c1)C(=O)O,0.98291,Inactive,54399509
-DENATONIUM BENZOATE,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1,1.01026,Inactive,54566286
-DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-],1.0534,Inactive,54659231
-DIMETHYLCAFFEIC ACID,COc1ccc(C=CC(=O)O)cc1OC,0.96805,Inactive,54677079
-CINOXACIN,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.053733,Active,54985976
-GESTODENE,C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC,1.035835,Inactive,55039937
-CHRYSIN,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,1.102615,Inactive,55064007
-PHTHALYLSULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0.876785,Inactive,55108940
-PROCYCLIDINE HYDROCHLORIDE,Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,0.93107,Inactive,55122521
-URAPIDIL HYDROCHLORIDE,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl,0.93208,Inactive,55141838
-KYNURENINE,Nc1ccccc1C(=O)CC(N)C(=O)O,0.877725,Inactive,55173679
-RONNEL,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.0495885,Active,55244835
-BENZETHONIUM CHLORIDE,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-],0.046906,Active,55282237
-FENCLONINE (+/-),Cl.NC(Cc1ccc(Cl)cc1)C(=O)O,0.98587,Inactive,55287451
-SULCONAZOLE NITRATE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,0.985135,Inactive,55375726
-HARMINE,COc1ccc2c(c1)[nH]c1c(C)nccc12,0.896595,Inactive,55592621
-ORNITHINE HYDROCHLORIDE,Cl.NCCCC(N)C(=O)O,0.979095,Inactive,55735961
-ZINC UNDECYLENATE [4mM],C=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Zn+2],0.885375,Inactive,55772950
-TROXERUTIN,CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,1.04698,Inactive,56072019
-CARMOFUR,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,0.46268,Inactive,56240604
-TIOGUANINE,Nc1nc(S)c2nc[nH]c2n1,0.86076,Inactive,56270100
-KETANSERIN,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.92755,Inactive,56362568
-MONOCROTALINE,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,0.99342,Inactive,56408063
-AZASERINE,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,0.89322,Inactive,56455037
-beta-AMYRIN BENZOATE,CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6)C(C)(C)C5CCC43C)C2C1,0.896395,Inactive,56750920
-NORSTICTIC ACID,Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O,0.9478,Inactive,57059289
-VERATRIC ACID,COc1ccc(C(=O)O)cc1OC,1.0915,Inactive,57098901
-4-NAPHTHALIMIDOBUTYRIC ACID,O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,1.0991,Inactive,57131165
-3alpha-ACETOXYDIHYDRODEOXYGEDUNIN,CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC23)C1(C)C,1.019,Inactive,57139006
-CANDICIDIN,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1,1.1135,Inactive,57150390
-PHENYLMERCURIC ACETATE,CC(=O)O[Hg]c1ccccc1,0.0564305,Active,57193273
-ASTRAGALOSIDE IV,CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1,0.914235,Inactive,57304637
-CANAGLIFLOZIN,Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,0.979825,Inactive,57583984
-PROADIFEN HYDROCHLORIDE,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl,0.943395,Inactive,57585805
-ENOXOLONE,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,0.894225,Inactive,57611862
-AMILORIDE HYDROCHLORIDE,Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,1.024895,Inactive,57652144
-ESTRADIOL,CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,1.014045,Inactive,57688799
-AMINOHIPPURIC ACID,Nc1ccc(C(=O)NCC(=O)O)cc1,1.16035,Inactive,57741989
-ARTEMOTIL,CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,1.08765,Inactive,57935960
-ARTESUNATE,CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,0.895105,Inactive,58050167
-PEMETREXED,Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1.[Na+].[Na+],1.1315,Inactive,58222308
-HELICIN,O=Cc1ccccc1OC1OC(CO)C(O)C(O)C1O,1.0651,Inactive,58334607
-LINEZOLID,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.700995,Inactive,58373987
-4-METHOXYDALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1,1.0902,Inactive,58548800
-ASTAXANTHIN,CC(C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C,1.0264,Inactive,58565520
-PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,0.859345,Inactive,58679613
-NALTREXONE HYDROCHLORIDE,Cl.O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,1.03235,Inactive,58729767
-CLOMIPHENE CITRATE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.859985,Inactive,58751177
-TROPISETRON HYDROCHLORIDE,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl,1.1271,Inactive,59119296
-SUCCINYLSULFATHIAZOLE,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.104,Inactive,59356694
-CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12,0.11102,Active,59373950
-ARSANILIC ACID,Nc1ccc([As](=O)(O)O)cc1,0.95515,Inactive,59492028
-CHLOROQUINE DIPHOSPHATE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O,1.13575,Inactive,59552918
-CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.047841,Active,59856225
-OMEGA-3-ACID ESTERS (EPA shown),CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC,0.902335,Inactive,59895375
-XANTHOPTERIN,Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1,0.857875,Inactive,60006572
-ETHINYL ESTRADIOL,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,0.81703,Inactive,60187623
-CHLORPYRIFOS,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.0584,Inactive,60376332
-FENBUFEN,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,1.02905,Inactive,60423471
-DIGOXIN,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,1.12685,Inactive,60452581
-TRIFLUMURON,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,1.10005,Inactive,60500565
-PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12,0.91724,Inactive,60546287
-NORGESTIMATE,C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,0.91553,Inactive,60595347
-CHLOROXYLENOL,Cc1cc(O)cc(C)c1Cl,0.46338,Inactive,60630685
-VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl,0.999255,Inactive,60645398
-CYCLOPAMINE,CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,1.04573,Inactive,60758911
-VERATRINE HYDROCHLORIDE,CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O.Cl,1.07365,Inactive,60795997
-SERATRODAST,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,1.1837,Inactive,60963567
-CABAZITAXEL,COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C,0.892115,Inactive,61091489
-RIBOSTAMYCIN SULFATE,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O.O=S(=O)(O)O,0.779595,Inactive,61137124
-CLAVULANATE LITHIUM,O=C(O)C1C(=CCO)OC2CC(=O)N21.[LiH],0.911965,Inactive,61296708
-CLENBUTEROL HYDROCHLORIDE,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl,1.0819,Inactive,61381080
-DICLORALUREA,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,1.2084,Inactive,61560140
-ACACETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,1.1077,Inactive,61873189
-BRAZILEIN,O=C1C=C2CC3(O)COc4cc(O)ccc4C3=C2C=C1O,1.11995,Inactive,61977582
-METHOTREXATE HYDRATE,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.O,0.94322,Inactive,62063949
-ERGOCALCIFEROL,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,1.143,Inactive,62097008
-CORYNANTHINE,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,1.0049,Inactive,62184198
-SUCRALFATE [5mM],O=S(=O)(OCC1OC(OC2(COS(=O)(=O)O[AlH3](O)O)OC(COS(=O)(=O)O[AlH3](O)O)C(OS(=O)(=O)O[AlH3](O)O)C2OS(=O)(=O)O[AlH3](O)O)C(OS(=O)(=O)O[AlH3](O)O)C(OS(=O)(=O)O[AlH3](O)O)C1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O.O[AlH3](O)O,1.15745,Inactive,62332063
-BENZYL BENZOATE,O=C(OCc1ccccc1)c1ccccc1,0.93138,Inactive,62455020
-DIPTERYXIN,COc1ccc(-c2coc3c(O)c(O)c(OC)cc3c2=O)cc1,1.06835,Inactive,62469544
-FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl,0.96263,Inactive,62520897
-INOSITOL,OC1C(O)C(O)C(O)C(O)C1O,1.1044,Inactive,62546456
-AMITRIPTYLINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl,0.97636,Inactive,62554421
-BEXAROTENE,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,0.759105,Inactive,62726267
-BITHIONOL,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,0.20171,Inactive,62875211
-METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O,1.10345,Inactive,63118944
-CORTEXOLONE,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,1.1381,Inactive,63142315
-AMINACRINE,Nc1c2ccccc2nc2ccccc12,0.0461185,Active,63210426
-TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O,0.91449,Inactive,63334115
-CAPOBENIC ACID,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,1.12445,Inactive,63349168
-PROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl,1.0773,Inactive,63414308
-AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O,1.21835,Inactive,63581312
-10-HYDROXYCAMPTOTHECIN,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,1.00212,Inactive,63717255
-TICARCILLIN DISODIUM,CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccsc3)C(=O)N2C1C(=O)[O-].[Na+].[Na+],1.1487,Inactive,63833183
-DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl,0.0489455,Active,64078198
-TROPICAMIDE,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0.973075,Inactive,64140531
-MEFENAMIC ACID,Cc1cccc(Nc2ccccc2C(=O)O)c1C,1.006135,Inactive,64188042
-VINCAMINE,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,1.13565,Inactive,64200153
-OXALIPLATIN,NC1CCCCC1N.O=C1O[Pt]OC1=O,0.99271,Inactive,64219800
-DICTAMNINE,COc1c2ccccc2nc2occc12,0.69733,Inactive,64292186
-MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O,0.93061,Inactive,64340083
-MEQUINOL,COc1ccc(O)cc1,1.004905,Inactive,64347191
-VALACYCLOVIR HYDROCHLORIDE,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl,0.942075,Inactive,64355395
-DECOQUINATE [5mM],CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,0.91247,Inactive,64382489
-RHODOCLADONIC ACID,COC1=C(O)C(=O)c2c(cc3oc(C(C)=O)c(O)c3c2O)C1=O,1.06615,Inactive,64510067
-GLUCOSAMINE HYDROCHLORIDE,Cl.NC1C(O)OC(CO)C(O)C1O,1.1926,Inactive,64559427
-PHENACEMIDE,NC(=O)NC(=O)Cc1ccccc1,1.06895,Inactive,64653388
-CYSTEINE HYDROCHLORIDE,Cl.NC(CS)C(=O)O,1.00666,Inactive,64915947
-HECOGENIN,CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C,0.91267,Inactive,64967769
-ZAPRINAST,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,1.0798,Inactive,65072741
-CANAVANINE,N=C(N)NOCCC(N)C(=O)O,0.83165,Inactive,65120478
-CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1.[Na+],0.365255,Inactive,65341452
-CAPTAMINE,CN(C)CCS,0.895535,Inactive,65404722
-BISOCTRIZOLE,CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1,1.05955,Inactive,65422950
-BISMUTH SUBSALICYLATE,O=C1O[Bi](O)Oc2ccccc21,1.0506,Inactive,65437165
-CYCLANDELATE,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,1.08705,Inactive,65479627
-"3,4-DEHYDRO-1,2-DIHYDRO-3-DESOXO-GEDUNIN",CC(=O)OC1CC2C(C)(C)C=CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,1.15525,Inactive,65791283
-CHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,1.009085,Inactive,65901274
-CEFTRIAXONE SODIUM TRIHYDRATE,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.O.O.O.[Na+].[Na+],0.0493745,Active,65925565
-TERBINAFINE HYDROCHLORIDE,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.Cl,0.98515,Inactive,66145185
-TOREMIFENE CITRATE,CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.721755,Inactive,66213636
-GEFITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,0.930015,Inactive,66390311
-THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,1.00291,Inactive,66403252
-HALCINONIDE,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,0.978085,Inactive,66431175
-PICROTIN,CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,0.925955,Inactive,66464175
-"2',5'-DIHYDROXY-4-METHOXYCHALCONE",COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1,0.897105,Inactive,66475999
-AZITHROMYCIN,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,0.0435055,Active,66612692
-SINAPIC ACID METHYL ETHER,COc1cc(C=CC(=O)O)cc(OC)c1OC,1.0699,Inactive,66719830
-DEXFOSFOSERINE HYDROCHLORIDE,Cl.NC(COP(=O)(O)O)C(=O)O,1.07945,Inactive,66788924
-VORINOSTAT,O=C(CCCCCCC(=O)Nc1ccccc1)NO,1.18045,Inactive,66822542
-DICYCLOMINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl,1.13965,Inactive,67079523
-PANTOPRAZOLE,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,1.03658,Inactive,67263986
-DEFERIPRONE,Cc1c(O)c(=O)ccn1C,0.98516,Inactive,67614997
-GLUCITOL-4-GLUCOPYANOSIDE,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,0.990665,Inactive,67645337
-SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04755,Inactive,67677119
-BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1,0.93822,Inactive,67677248
-"1,7-DIDEACETOXY-1,7-DIOXO-3-DEACETYLKHIVORIN",CC1(C)C(O)CC(=O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.0936,Inactive,67774843
-FLUOROMETHOLONE,CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1.080425,Inactive,67829056
-PERUVOSIDE,COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,1.029,Inactive,67829714
-LEVONORGESTREL,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,1.1532,Inactive,67837767
-DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O,1.04635,Inactive,67919594
-NYLIDRIN HYDROCHLORIDE,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,1.0155,Inactive,67955278
-OXOLINIC ACID,CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3.[K+],0.0481735,Active,67991251
-METACRESOL,Cc1cccc(O)c1,0.976545,Inactive,68023476
-FLUTICASONE PROPIONATE,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.97106,Inactive,68091907
-INDOMETHACIN,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.919045,Inactive,68232779
-CHLOROGENIC ACID,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O,1.03725,Inactive,68317475
-LEUCODIN,CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12,0.75751,Inactive,68422175
-FURALTADONE,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0.5745,Inactive,68580200
-DIDANOSINE,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,0.609115,Inactive,68645750
-PREDNISOLONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,1.01765,Inactive,68650762
-MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0.84944,Inactive,68663062
-FURAZOLIDONE,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,0.045735,Active,68769304
-TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+],1.0714,Inactive,68795074
-DEHYDROCHOLATE SODIUM,CC(CCC(=O)[O-])C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.[Na+],1.0022,Inactive,68822117
-ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl,1.0744,Inactive,68839502
-FLUORESCEIN,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,1.0911,Inactive,68866473
-SULFAMETHOXAZOLE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.972465,Inactive,68873314
-ACEDOBEN,CC(=O)Nc1ccc(C(=O)O)cc1,1.0218,Inactive,68922618
-FUSIDIC ACID,CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O,1.1217,Inactive,68955871
-HUPERZINE A,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0.948555,Inactive,69191848
-HOMIDIUM BROMIDE,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-],0.91453,Inactive,69338722
-RUTILANTINONE,CCC1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC,1.053355,Inactive,69533290
-OXANTEL PAMOATE,CN1CCCN=C1C=Cc1cccc(O)c1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,1.1042,Inactive,69538746
-BETAMETHASONE SODIUM PHOSPHATE,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],1.1008,Inactive,69657324
-SINENSETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,0.9298,Inactive,69886937
-ACONITIC ACID,O=C(O)C=C(CC(=O)O)C(=O)O,1.062525,Inactive,69927666
-GLUTAMINE (D),NC(=O)CCC(N)C(=O)O,0.953325,Inactive,69974400
-BUTYLATED HYDROXYTOLUENE,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.01535,Inactive,70052720
-UNDECYLENIC ACID,C=CCCCCCCCCC(=O)O,0.953645,Inactive,70118206
-AVOCADENOFURAN,C=CCCCCCCCCCCCc1ccco1,0.98594,Inactive,70469358
-ZANAMIVIR,CC(=O)NC1C(NC(=N)N)C=C(C(=O)O)OC1C(O)C(O)CO,1.0948,Inactive,70549499
-JAMAICIN,COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)CC4)OCO2,0.976955,Inactive,70615483
-PHENYLBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1.0496,Inactive,70725982
-VINPOCETINE,CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,1.0845,Inactive,70737359
-ALTRENOGEST,C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,1.0823,Inactive,70810244
-"3',6-DIHYDROXYFLAVONE",O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12,0.98169,Inactive,70934771
-ISOPEONOL,COc1cc(O)ccc1C(C)=O,1.02965,Inactive,71182075
-ETHANOLAMINE OLEATE,CCCCCCCCC=CCCCCCCCC(=O)[O-].[NH3+]CCO,0.665335,Inactive,71264959
-ASPIRIN,CC(=O)Oc1ccccc1C(=O)O,1.0289,Inactive,71308230
-ANISINDIONE,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,0.95817,Inactive,71353774
-PYRILAMINE MALEATE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)C=CC(=O)O,1.08745,Inactive,71412146
-TRICLOSAN,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,0.0446025,Active,71564820
-BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.01665,Inactive,71643669
-AMSACRINE,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,1.02302,Inactive,71734936
-DIHYDROCARYOPHYLLEN-5-ONE,C=C1CCC(=O)C(C)CCC2C1CC2(C)C,0.92017,Inactive,71749475
-ACETAMINOSALOL,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,0.99496,Inactive,71872805
-DIMETHOATE,CNC(=O)CSP(=S)(OC)OC,1.07185,Inactive,71939544
-PARTHENOLIDE,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,0.976425,Inactive,72653488
-DIHYDROSTREPTOMYCIN SESQUISULFATE [5mM/10% aq DMSO],CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O,0.0643395,Active,72717720
-SUPLATAST TOSYLATE,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1,1.087,Inactive,72851091
-"5,7,4'-TRIMETHOXYFLAVONE",COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,1.08185,Inactive,73061467
-SUCCIMER,O=C(O)C(S)C(S)C(=O)O,0.663605,Inactive,73074534
-TENATOPRAZOLE,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,1.10795,Inactive,73422530
-CLORGILINE HYDROCHLORIDE,C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl,0.97023,Inactive,73478996
- 4-METHOXY-4'-HYDROXY-DALBERGIONE,C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1,1.05785,Inactive,73605986
-PYRAZINAMIDE,NC(=O)c1cnccn1,1.08865,Inactive,73722151
-TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.888275,Inactive,73725653
-HYDROCORTISONE HEMISUCCINATE,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,0.96093,Inactive,73776199
-HYDROQUINIDINE,CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,1.09625,Inactive,73835094
-BUTOPYRONOXYL,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,0.97945,Inactive,73839634
-DAPOXETINE HYDROCHLORIDE,CN(C)C(CCOc1cccc2ccccc12)c1ccccc1.Cl,0.68552,Inactive,73998383
-AMINOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,1.01153,Inactive,74017243
-TILETAMINE HYDROCHLORIDE,CCNC1(c2cccs2)CCCCC1=O.Cl,1.03175,Inactive,74252291
-FROVATRIPTAN SUCCINATE,CNC1CCC2Nc3ccc(C(N)=O)cc3C2C1.O=C(O)CCC(=O)O,1.017015,Inactive,74342730
-7-METHOXYCHROMONE,COc1ccc2c(=O)ccoc2c1,0.85073,Inactive,74350411
-NAFTOPIDIL,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,0.799835,Inactive,74544990
-BUTOCONAZOLE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,0.883045,Inactive,74855011
-CARISOPRODOL,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,1.0429,Inactive,75013151
-HEXYLRESORCINOL,CCCCCCc1ccc(O)cc1O,0.47322,Inactive,75038017
-COUMARIN,O=c1ccc2ccccc2o1,1.08715,Inactive,75153886
-HYDROXYTOLUIC ACID,Cc1cccc(C(=O)O)c1O,1.02995,Inactive,75320583
-RAMIPRIL,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,1.0312,Inactive,75328834
-MALATHION,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.04765,Inactive,75399033
-CINCHONIDINE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,0.951225,Inactive,75610227
-NALOXONE HYDROCHLORIDE,C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5.Cl,1.1064,Inactive,75863766
-GANCICLOVIR HYDRATE,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.O,1.04652,Inactive,75867748
-IMIQUIMOD HYDROCHLORIDE,CC(C)Cn1cnc2c(N)nc3ccccc3c21.Cl,1.09455,Inactive,75980768
-HISTAMINE DIHYDROCHLORIDE,Cl.Cl.NCCc1c[nH]cn1,1.19065,Inactive,76036299
-IZALPININ,COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1,1.016075,Inactive,76180731
-GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,1.09405,Inactive,76222529
-D-(-)-FRUCTOSE ,OCC1OC(O)(CO)C(O)C1O,1.1126,Inactive,76471677
-IPRIFLAVONE,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,1.1165,Inactive,76519072
-SCLAREOL,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,0.9532,Inactive,76522980
-FORMONONETIN,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,1.053,Inactive,76576979
-SISOMICIN SULFATE,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O.O=S(=O)(O)O,1.1784,Inactive,76833490
-CLOFIBRIC ACID,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0.99282,Inactive,77171639
-SEVOFLURANE,FCOC(C(F)(F)F)C(F)(F)F,1.1958,Inactive,77203649
-BROXYQUINOLINE,Oc1c(Br)cc(Br)c2cccnc12,0.37936,Inactive,77536611
-ENTACAPONE,CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,1.10365,Inactive,77687447
-JASMONE,CCC=CCC1=C(C)CCC1=O,0.878335,Inactive,77763700
-EUPHOL,CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,0.91795,Inactive,77947939
-BERBAMINE HYDROCHLORIDE,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cccc(c1)Oc1ccc(c(O)c1)CC3N(C)CC2)N(C)CC4.Cl.Cl,1.03435,Inactive,77983255
-RETINOL,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,0.99346,Inactive,78219992
-VESAMICOL HYDROCHLORIDE,Cl.OC1CCCCC1N1CCC(c2ccccc2)CC1,1.12595,Inactive,78229404
-ENROFLOXACIN,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0.044921,Active,78269705
-FAMOTIDINE,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,1.00365,Inactive,78270384
-PROTRYPTYLINE HYDROCHLORIDE,CNCCCC1c2ccccc2C=Cc2ccccc21.Cl,1.10175,Inactive,78342222
-BILIRUBIN,C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,1.0944,Inactive,78362017
-PROBUCOL,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.07575,Inactive,78817957
-THIOPHANATE METHYL,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.007535,Inactive,79391569
-ETHOPROPAZINE HYDROCHLORIDE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl,0.804295,Inactive,79399535
-SARSASAPOGENIN,CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C,0.92409,Inactive,79427797
-PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+],1.04885,Inactive,79496080
-GUAIAZULENE,Cc1ccc(C(C)C)cc2c(C)ccc1-2,1.09465,Inactive,79560866
-TESTOSTERONE PROPIONATE,CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,0.94992,Inactive,79633044
-EMICYMARIN,COC1C(O)C(C)OC(OC2CCC3(C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C1O,0.943355,Inactive,79700995
-OCTINOXATE,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,0.94793,Inactive,79764696
-4-HYDROXYCHALCONE,O=C(C=Cc1ccc(O)cc1)c1ccccc1,0.93108,Inactive,79904295
-SUVOREXANT,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CCC2C)c1,0.99186,Inactive,79988380
-"6-(3,4-METHYLENEDIOXYSTYRYL)-alpha-PYRONE",O=c1cccc(C=Cc2ccc3c(c2)OCO3)o1,1.06244,Inactive,80105067
-HYDROXYPROGESTERONE,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,1.0332,Inactive,80112786
-HOMOPTEROCARPIN,COc1ccc2c(c1)OC1c3ccc(OC)cc3OCC21,0.892985,Inactive,80153232
-TRICHLORMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,1.012765,Inactive,80382547
-SALICYL ALCOHOL,OCc1ccccc1O,1.1431,Inactive,80435243
-ISONIAZID,NNC(=O)c1ccncc1,1.04188,Inactive,80513532
-ONDANSETRON HYDROCHLORIDE,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl,0.97962,Inactive,80530534
-ETHISTERONE,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,1.0627,Inactive,80572981
-DIALLYL SULFIDE,C=CCSCC=C,1.000635,Inactive,80630529
-MELENGESTROL ACETATE,C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O,1.06436,Inactive,80752299
-XYLOMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl,1.03525,Inactive,80897472
-EPIRUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1.Cl,1.016995,Inactive,80908055
-CIMETIDINE,CNC(=NC#N)NCCSCc1nc[nH]c1C,1.07765,Inactive,80946631
-BETHANECHOL CHLORIDE,CC(C[N+](C)(C)C)OC(N)=O.[Cl-],1.132,Inactive,81264041
-SEROTONIN HYDROCHLORIDE,Cl.NCCc1c[nH]c2ccc(O)cc12,0.880305,Inactive,81265237
-ESTRAMUSTINE,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O,0.99211,Inactive,81266871
-SULFAGUANIDINE,N=C(N)NS(=O)(=O)c1ccc(N)cc1,0.8666,Inactive,81286572
-beta-LAPACHONE,CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,1.144,Inactive,81412286
-BUPIVACAINE HYDROCHLORIDE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl,1.0944,Inactive,81566695
-DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1,1.01905,Inactive,81569319
-HYDROXYUREA,NC(=O)NO,1.0733,Inactive,81663603
-ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)C=CC(=O)O,0.921075,Inactive,81740774
-1-MONOPALMITIN,CCCCCCCCCCCCCCCC(=O)OCC(O)CO,0.9336,Inactive,81810894
-DIOSGENIN,CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,0.93303,Inactive,81993055
-NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,1.19725,Inactive,82197242
-CRINAMINE,COC1C=CC23c4cc5c(cc4CN(CC2O)C3C1)OCO5,1.09885,Inactive,82371364
-SYRINGOL,COc1cccc(OC)c1O,1.076,Inactive,82461671
-EFAROXAN HYDROCHLORIDE,CCC1(C2=NCCN2)Cc2ccccc2O1.Cl,0.88257,Inactive,82564264
-TRANEXAMIC ACID,NCC1CCC(C(=O)O)CC1,1.1156,Inactive,82578261
-PARACHLOROPHENOL,Oc1ccc(Cl)cc1,1.00285,Inactive,82698521
-COLCHICINE,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1.008575,Inactive,82748312
-EPRINOMECTIN,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC(C)=O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,0.997045,Inactive,82974910
-HEMATEIN,O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O,1.10255,Inactive,83001779
-DEFLAZACORT,CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C,1.11025,Inactive,83180103
-ATRACURIUM BESYLATE,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1,0.995235,Inactive,83247773
-CEDRELONE,CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321,1.07395,Inactive,83256684
-PREDNISOLONE SODIUM PHOSPHATE,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],1.07455,Inactive,83302401
-BERBERINE CHLORIDE,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],1.0591,Inactive,83386829
-BURAMATE,O=C(NCc1ccccc1)OCCO,1.0768,Inactive,83412069
-CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1.[Na+],0.051658,Active,83467402
-AMBROXOL HYDROCHLORIDE,Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,1.0907,Inactive,83511000
-NATAMYCIN,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,1.13945,Inactive,83588148
-BARBITAL,CCC1(CC)C(=O)NC(=O)NC1=O,0.887475,Inactive,83611884
-TETRAHYDROZOLINE HYDROCHLORIDE,Cl.c1ccc2c(c1)CCCC2C1=NCCN1,1.03235,Inactive,83741309
-LIOTHYRONINE (L- isomer) SODIUM,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.95125,Inactive,83862514
-DIPICOLINIC ACID,O=C(O)c1cccc(C(=O)O)n1,0.89073,Inactive,83968990
-TAURINE,NCCS(=O)(=O)O,1.0981,Inactive,84004080
-ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,1.0059,Inactive,84192884
-GABAPENTIN,NCC1(CC(=O)O)CCCCC1,0.871945,Inactive,84234915
-METHAZOLAMIDE,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0.97432,Inactive,84299221
-IDEBENONE,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,1.048025,Inactive,84309377
-TRIGONELLINE,C[n+]1cccc(C(=O)[O-])c1,0.93377,Inactive,84360097
-SODIUM MONOFLUOROPHOSPHATE,O=P([O-])([O-])F.[Na+].[Na+],1.0264,Inactive,84480702
-NIFEDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.912425,Inactive,84512392
-GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0431175,Active,84613517
-CARMINIC ACID,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O,1.09905,Inactive,84753700
-TRAMIPROSATE,NCCCS(=O)(=O)O,0.97145,Inactive,84892078
-ACETYLCYSTEINE,CC(=O)NC(CS)C(=O)O,1.09485,Inactive,84907684
-3beta-HYDROXYCHOL-5-ENIC ACID,CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,1.0615,Inactive,85227697
-LEFLUNOMIDE,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,0.95521,Inactive,85283355
-DAPAGLIFLOZIN,CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1,0.905945,Inactive,85286348
-PHENOBARBITAL,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,1.0268,Inactive,85478953
-HYGROMYCIN B,CNC1CC(N)C(O)C(OC2OC(CO)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC3C2O)C1O,0.94917,Inactive,85687243
-FENSPIRIDE HYDROCHLORIDE,Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.96011,Inactive,85902732
-CEPHAPIRIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1.[Na+],0.79701,Inactive,85922843
-HEXAMETHYLQUERCETAGETIN,COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC,1.17855,Inactive,85950107
-ACEDAPSONE,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,1.13045,Inactive,86123539
-CYCLAMIC ACID,O=S(=O)(O)NC1CCCCC1,1.07355,Inactive,86234992
-SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,1.20025,Inactive,86276579
-GRISEOFULVIN,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1.0757,Inactive,86331217
-DIBEKACIN,NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,0.94674,Inactive,86371149
-"2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID",COc1ccc(C(=O)O)c(O)c1OC,1.03455,Inactive,86391866
-TOPOTECAN HYDROCHLORIDE,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl,1.0943,Inactive,86507309
-TROMETHAMINE,NC(CO)(CO)CO,1.1219,Inactive,86557974
-ENTANDROPHRAGMIN,CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(=O)C(C)C)C3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)C(C)(C5CC(=O)OC)C14O2,0.98159,Inactive,86621231
-PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl,0.88583,Inactive,86712352
-TETRABENAZINE ,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,0.989435,Inactive,86731351
-BENDAZAC,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,1.0682,Inactive,86793897
-CARYOPHYLLENE [t(-)],C=C1CC=C(C)CCC2C1CC2(C)C,1.089,Inactive,86846785
-TAMOXIFEN CITRATE,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.642465,Inactive,86898894
-MIZORIBINE,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,0.96806,Inactive,87123606
-HYDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,1.1529,Inactive,87199496
-CEFUROXIME SODIUM,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC12)c1ccco1.[Na+],0.0464255,Active,87321960
-METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+],1.01322,Inactive,87452685
-THIODIGLYCOL,OCCSCCO,0.91528,Inactive,87539212
-FOSINOPRIL SODIUM,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)[O-])C(C)C.[Na+],1.0056,Inactive,87579966
-METHYL DEOXYCHOLATE,COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,1.00515,Inactive,87590242
-ADEFOVIR DIPIVOXYL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,1.14685,Inactive,87706180
-PROPAFENONE HYDROCHLORIDE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl,0.928905,Inactive,87803843
-SINOMENINE,COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O,1.050785,Inactive,87816382
-DIHYDROATRANORIN,COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c1O,0.957625,Inactive,87836264
-ESCULIN MONOHYDRATE,O.O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,1.073075,Inactive,87904899
-NOREPINEPHRINE TARTRATE,NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O,1.12015,Inactive,87988899
-VOGLIBOSE,OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,1.05097,Inactive,88154594
-EPIESTRIOL,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,1.06535,Inactive,88218771
-NONOXYNOL-9,CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1,0.99581,Inactive,88383989
-ACETYL-DIHYDRO-7-EPIKHIVORIN,CC(=O)OC1CC2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(OC(C)=O)C5OC543)C2(C)C(OC(C)=O)C1,1.0894,Inactive,88384311
-TRICHLOROETHYLENE,ClC=C(Cl)Cl,1.1251,Inactive,88423857
-PIROXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,0.937985,Inactive,88432477
-MEBHYDROLIN,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,0.930505,Inactive,88447197
-FLUBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1,1.17585,Inactive,88576722
-XANTHYLETIN,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,1.021375,Inactive,88733285
-ETHAMIVAN,CCN(CC)C(=O)c1ccc(O)c(OC)c1,1.11545,Inactive,88959874
-PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.91331,Inactive,89120587
-CLOPIDOL,Cc1nc(C)c(Cl)c(O)c1Cl,1.14595,Inactive,89120876
-EMETINE DIHYDROCHLORIDE,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl.Cl,1.18795,Inactive,89240197
-BRAZILIN,Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21,1.11105,Inactive,89264815
-PAEONOL,COc1ccc(C(C)=O)c(O)c1,0.860815,Inactive,89425968
-"DEOXYSAPPANONE B 7,3'-DIMETHYL ETHER",COc1ccc2c(c1)OCC(Cc1ccc(O)c(OC)c1)C2=O,1.0464,Inactive,89474911
-TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1,0.951675,Inactive,89646680
-CILOSTAZOL,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,1.1878,Inactive,89656318
-DESIPRAMINE HYDROCHLORIDE,CNCCCN1c2ccccc2CCc2ccccc21.Cl,0.98247,Inactive,89664412
-7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,0.945025,Inactive,89935338
-CEPHARANTHINE,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,0.844485,Inactive,89954262
-PIPERONYLIC ACID,O=C(O)c1ccc2c(c1)OCO2,0.85251,Inactive,90035406
-TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,0.70955,Inactive,90105920
-FISETIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,0.824765,Inactive,90134625
-MYRICETIN,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,1.04655,Inactive,90151463
-CONVALLATOXIN,CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,1.15045,Inactive,90183409
-CARAPIN-8(9)-ENE,COC(=O)CC1C(C)(C)C(=O)C2CC3=C(CCC4(C)C3=CC(=O)OC4c3ccoc3)C1(C)C2=O,1.0186,Inactive,90411042
-FLUNIXIN MEGLUMINE,CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,1.0424,Inactive,90464533
-SECURININE,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,1.02889,Inactive,90469382
-APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl,1.04625,Inactive,90527965
-QUININE HDROCHLORIDE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.Cl,1.06625,Inactive,90567337
-PHTHALYLSULFATHIAZOLE,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.04255,Inactive,90672563
-URSOCHOLANIC ACID,CC(CCC(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C,1.0678,Inactive,90673190
-PELARGONIC ACID,CCCCCCCCC(=O)O,0.880595,Inactive,90946848
-SOLIDAGENONE,CC1=CC(=O)C2C(C)(C)CCCC2(C)C1(O)CCc1ccoc1,1.0332,Inactive,91032587
-NIFUROXAZIDE,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,0.97335,Inactive,91136660
-METHYLBENZETHONIUM CHLORIDE,Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-],0.046349,Active,91316465
-PRANOPROFEN,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,0.302435,Inactive,91340804
-AMBROXIDE (-),CC1(C)CCCC2(C)C1CCC1(C)OCCC12,1.11145,Inactive,91566649
-DICLAZURIL,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,0.80824,Inactive,91756397
-RUFINAMIDE,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0.997875,Inactive,91768838
-TRIPTOLIDE,CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O,0.94692,Inactive,91962668
-METHYLDOPA,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,1.1062,Inactive,92022173
-d-LIMONENE,C=C(C)C1CC=C(C)CC1,0.97469,Inactive,92162184
-FLUPHENAZINE HYDROCHLORIDE,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.972675,Inactive,92173447
-ADENOSINE 5-MONOPHOSPHATE,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,1.05115,Inactive,92249107
-DOXEPIN HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl,1.03015,Inactive,92526941
-KATACINE,Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2,0.98533,Inactive,92780427
-SALSOLIDINE,COc1cc2c(cc1OC)C(C)NCC2,0.98728,Inactive,92841977
-LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.01395,Inactive,92858096
-ISOXICAM,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,1.038935,Inactive,93015849
-NEOMYCIN TRISULFATE,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O,1.1991,Inactive,93121534
-IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,0.907295,Inactive,93182779
-AVANAFIL,COc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,1.03605,Inactive,93364797
-NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1.0746,Inactive,93424520
-BETAMETHASONE ACETATE,CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,0.912835,Inactive,93617863
-PTEROSTILBENE,COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1,0.795585,Inactive,93691195
-ROLIPRAM,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,1.06145,Inactive,93722697
-CAPTOPRIL,CC(CS)C(=O)N1CCCC1C(=O)O,1.04695,Inactive,93744574
-PIDOLIC ACID,O=C1CCC(C(=O)O)N1,0.95818,Inactive,94002719
-PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl,1.00006,Inactive,94152633
-CHLORMADINONE ACETATE,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,1.04495,Inactive,94286953
-METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1.11645,Inactive,94322130
-GALANGIN 3-O-METHYL ETHER,COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O,0.997715,Inactive,94324636
-FEBUXOSTAT,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,0.83124,Inactive,94325157
-PENBUTOLOL SULFATE,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.O=S(=O)(O)O,0.86272,Inactive,94569870
-FlUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,1.031615,Inactive,94585381
-DICHLORISONE ACETATE,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C,1.12435,Inactive,94641786
-ONONETIN,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.906565,Inactive,94645383
-ALVERINE CITRATE,CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.88079,Inactive,94660609
-PRAZIQUANTEL,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,1.0947,Inactive,94672305
-OZAGREL HYDROCHLORIDE,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,0.95254,Inactive,94789836
-MECLOFENOXATE HYDROCHLORIDE,CN(C)CCOC(=O)COc1ccc(Cl)cc1.Cl,0.94033,Inactive,95129735
-PROCAINAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl,1.01248,Inactive,95144456
-CHLORAMPHENICOL PALMITATE,CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,0.55934,Inactive,95314802
-TOLVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,0.82304,Inactive,95337471
-HETACILLIN POTASSIUM,CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-].[K+],0.0443235,Active,95413871
-POMIFERIN,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,1.01386,Inactive,95616282
-MELOXICAM,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,1.1355,Inactive,95821763
-SACCHARIN,O=C1NS(=O)(=O)c2ccccc21,0.977945,Inactive,95838380
-MEPHENTERMINE SULFATE,CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O,1.0293,Inactive,96088923
-RHETSININE,CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O,0.95351,Inactive,96145938
-ISOVALERAMIDE,CC(C)CC(N)=O,1.0761,Inactive,96198794
-DIACETAMATE,CC(=O)Nc1ccc(OC(C)=O)cc1,0.88893,Inactive,96226411
-QUINIDINE GLUCONATE,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=C(O)C(O)C(O)C(O)C(O)CO,0.94905,Inactive,96375306
-MITRAPHYLLINE,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,1.0145,Inactive,96487619
-MORANTEL CITRATE,Cc1ccsc1C=CC1=NCCCN1C.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.986325,Inactive,96591575
-LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2=Cc1ccc(Cl)cc1,1.15185,Inactive,96711135
-CHLORHEXIDINE DIHYDROCHLORIDE,Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,0.0422955,Active,96854074
-ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,1.017885,Inactive,96861498
-"HYDRASTINE (1R, 9S)",COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,1.08575,Inactive,96863186
-BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,1.027825,Inactive,97212702
-ETHYL ORSELLINATE,CCOC(=O)c1c(C)cc(O)cc1O,0.996745,Inactive,97318140
-MEXICANOLIDE,COC(=O)CC1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,1.085,Inactive,97425044
-METHOXSALEN,COc1c2occc2cc2ccc(=O)oc12,0.905025,Inactive,97549743
-DIMETHICONE (1%/ DMSO),C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,0.893865,Inactive,97582241
-LEVOTHYROXINE SODIUM,NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],0.99399,Inactive,97668590
-LUPANINE PERCHLORATE,O=C1CCCC2C3CC(CN12)C1CCCCN1C3.[O-][Cl+3]([O-])([O-])O,1.1768,Inactive,97848172
-DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1.Cl,1.0255,Inactive,97971870
-NORETHYNODREL,C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C,1.14835,Inactive,98171827
-RESVERATROL,Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,1.03735,Inactive,98215629
-METHOPRENE (S),COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,0.81555,Inactive,98292921
-ISOPROPAMIDE IODIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-],1.0492,Inactive,98428005
-beta-CARYOPHYLLENE ALCOHOL,CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,1.09885,Inactive,98521080
-NONIC ACID,CCCCCC(CC(=O)O)C(=O)O,0.97315,Inactive,98597386
-PERINDOPRILAT,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O,1.01671,Inactive,98622630
-BEZAFIBRATE,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,1.02105,Inactive,98942635
-RONIDAZOLE,Cn1c([N+](=O)[O-])cnc1COC(N)=O,0.98022,Inactive,98945210
-GAMBOGIC ACID,CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,1.007695,Inactive,99239134
-ROCCELLIC ACID,CCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O,1.006735,Inactive,99275533
-AMOXAPINE,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,0.792665,Inactive,99349341
-SURAMIN HEXASODIUM,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],0.99196,Inactive,99421124
-GEDUNOL,CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,0.99785,Inactive,99770571
-PRASTERONE ACETATE,CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,1.0688,Inactive,99956106
-COLCHICEINE,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2,1.028995,Inactive,99997159

repos.json

@@ -1,12 +0,0 @@
-{
-    "Acinetobacter baumannii": "hf://scbirlab/spark-dv-2503-abau",
-    "Brucella abortus": "hf://scbirlab/spark-dv-2503-babo",
-    "Escherichia coli": "hf://scbirlab/spark-dv-2503-ecol",
-    "Francisella tularensis": "hf://scbirlab/spark-dv-2503-ftul",
-    "Klebsiella pneumoniae": "hf://scbirlab/spark-dv-2503-kpne",
-    "Pseudomonas aeruginosa": "hf://scbirlab/spark-dv-2503-paer",
-    "Staphylococcus aureus": "hf://scbirlab/spark-dv-2503-saur",
-    "Streptococcus pneumoniae": "hf://scbirlab/spark-dv-2503-spne",
-    "Yersinia enterocolitica": "hf://scbirlab/spark-dv-2503-yent",
-    "Yersinia pestis": "hf://scbirlab/spark-dv-2503-ypes"
-}

requirements.txt

@@ -1,8 +1,8 @@
 --extra-index-url https://download.pytorch.org/whl/cu113
-carabiner-tools[pd]>=0.0.4
-duvida[chem] @ git+https://github.com/scbirlab/duvida@f5b1144
-gradio==5.23.3
+carabiner-tools[pd]>=0.0.5.post3
+duvidnn[chem,bio]>=0.0.3
+gradio>=6.25.0
 nemony
 numpy
-schemist>=0.0.4.post1
-torch
+schemist>=0.0.6
+torch

scripts/prep-example.sh

@@ -0,0 +1,33 @@
+#!/usr/bin/env bash
+
+INPUT="$1"
+STRAIN_NAME="$2"
+OUTPUT="$3"
+FIELDS="$4"
+NLINES="${5:-100}"
+
+set -euox pipefail
+
+python -c '
+import polars as pl
+
+fields = ["id", "inchikey", "pubchem_name", "pubchem_id", "smiles", "scaffold", "mwt", "clogp", "tpsa", "normalized_inhibition"]
+df = pl.read_csv("'"$INPUT"'")
+
+if "Sau_Mean_10uM_inhibition" in df.columns:
+    df = df.rename({"Sau_Mean_10uM_inhibition": "normalized_inhibition"})
+if "Mean_inhibition" in df.columns:
+    df = df.rename({"Mean_inhibition": "normalized_inhibition"})
+df = (
+    df
+    .select(fields)
+    .sample("'"$NLINES"'", seed=42)
+    .sort("id")
+    .with_columns(
+        SMILES=pl.col("smiles"),
+        mic_method=pl.lit("Broth microdilution"), 
+        full_strain_name=pl.lit("'"$STRAIN_NAME"'"),
+    )
+)
+df.write_csv("'"$OUTPUT"'")
+'

scripts/prep-examples.sh

@@ -1,35 +1,20 @@
 #!/usr/bin/env bash
 
-INPUT="$1"
-OUTPUT="$2"
-FIELDS="$3"
-NLINES="${4:-1000}"
+set -euox pipefail
+
+INPUTS=('hf://datasets/scbirlab/stokes-2020-ai/*-eco0-*.csv.gz' 'hf://datasets/scbirlab/wong-2024-ai/*-*.csv.gz'  'hf://datasets/scbirlab/liu-2023-ai/*-*.csv.gz')
+NAMES=('Escherichia coli K-12' 'Staphylococcus aureus USA300' 'Acinetobacter baumannii ATCC 17978')
+OUTPUTS=('stokes20-eco-1000.csv' 'wong24-sau-tox-1000.csv' 'liu23-abau-1000.csv')
+FIELDS="${1:-'"id", "inchikey", "pubchem_name", "pubchem_id", "smiles", "scaffold", "mwt", "clogp", "tpsa", "normalized_inhibition"'}"
+NLINES="${2:-100}"
 
 python -m venv .schemist \
-&& .schemist/bin/pip install "pandas" "schemist>=0.0.4" \
+&& .schemist/bin/pip install "pandas" "polars" "pyarrow" "schemist>=0.0.4" \
 && source .schemist/bin/activate
 
-# Some functions for convenience 
-logger () (
-    local message="$1"
-    local _date=$(date)
-    local prefix=${2:-"$_date"}
-    >&2 echo "$prefix :: $message"
-)
-
-pandas () (
-    local cmd="$1"
-    local sep1=${2:-,}
-    local idx=${3:-False}
-    local sep2=${4:-"$sep1"}
-    python -c 'import sys; import pandas as pd; df = pd.read_csv(sys.stdin, sep="'"$sep1"'", low_memory=False)'"$cmd"'.to_csv(sys.stdout, index='"$idx"', sep="'"$sep2"'")'
-)
-
-set -e
-set -x
 
-pandas '[['"$FIELDS"']].sample('"$NLINES"')' \
-< "$INPUT" \
-| schemist convert -c SMILES -2 id -f CSV \
-| pandas '.sort_values(["id"])' \
-> "$OUTPUT"
+for i in "${!INPUTS[@]}"
+do 
+    output=data/examples/"${OUTPUTS[$i]}"
+    source scripts/prep-example.sh "${INPUTS[$i]}" "${NAMES[$i]}" "$output" "$FIELDS" $NLINES
+done

sources/header.md

@@ -1,25 +1,17 @@
- # Predict the MIC of compounds against pathogenic bacteria
+# Predict the MIC of compounds against pathogenic bacteria
 
-Predictions are from an AI model trained on the wild-type accumulator subset of the [SPARK
+Predictions are from an AI model trained the [SPARK
 dataset](https://doi.org/10.1021/acsinfecdis.8b00193), available to browse 
 [here](https://huggingface.co/datasets/scbirlab/thomas-2018-spark-wt).
 
-Predictions are given in micromolar (µM) and µg/mL. You can optionally have uncertainty scores calculated. These can take a few minutes, so please be patient.
+Predictions are given in micromolar (µM) and µg/mL. You can optionally have uncertainty scores 
+calculated. These can take a few minutes, so please be patient.
 
-This model was generated using [our Duvida framework](https://github.com/scbirlab/duvida), as a result of 
-hyperparameter searches and selecting the model that performs best on unseen test data (from a scaffold split). 
+This [model](https://huggingface.co/scbirlab/spark-dv-2510-all) was generated using 
+[our DuvidNN framework](https://github.com/scbirlab/duvidnn), as a result of 
+hyperparameter searches and selecting the model that performs best on unseen 
+test data (from a scaffold split). 
 Duvida also allows the calculation of uncertainty metrics based on training data.
 
-Available species for prediction are:
-- [_Acinetobacter baumannii_](https://huggingface.co/scbirlab/spark-dv-2503-abau)
-- [_Brucella abortus_](https://huggingface.co/scbirlab/spark-dv-2503-babo)
-- [_Escherichia coli_](https://huggingface.co/scbirlab/spark-dv-2503-ecol)
-- [_Francisella tularensis_](https://huggingface.co/scbirlab/spark-dv-2503-ftul)
-- [_Klebsiella pneumoniae_](https://huggingface.co/scbirlab/spark-dv-2503-kpne)
-- [_Pseudomonas aeruginosa_](https://huggingface.co/scbirlab/spark-dv-2503-paer)
-- [_Staphylococcus aureus_](https://huggingface.co/scbirlab/spark-dv-2503-saur)
-- [_Streptococcus pneumoniae_](https://huggingface.co/scbirlab/spark-dv-2503-spne)
-- [_Yersinia enterocolitica_](https://huggingface.co/scbirlab/spark-dv-2503-yent)
-- [_Yersinia pestis_](https://huggingface.co/scbirlab/spark-dv-2503-ypes)
-
-Click on the links above for training details, model configurations, and evaluation metrics.
+Click [here](https://huggingface.co/scbirlab/spark-dv-2510-all) for training 
+details, model configurations, and evaluation metrics.