Skill: senazeng/prism-gen-demo (version 2.0.0)

# PRISM-Gen Demo ## Description PRISM-Gen Demo is a read-only data analysis skill for exploring pre-calculated molecular screening results from the PRISM-Gen broad-spectrum coronavirus Mpro inhibitor discovery pipeline. All analysis is performed locally on CSV files bundled with the skill. No network access, no external API calls, no credential requirements. ## What This Skill Does - **Retrieve** data from any of 10 pipeline stage CSV files (step3a through step5b) - **Filter** molecules by property thresholds (pIC50, QED, MW, LogP, gap_ev, hERG_Prob, etc.) - **Sort** and rank molecules by any numeric column - **Merge** data across pipeline stages using SMILES as join keys - **Score** molecules with composite scoring, worst-case multi-target analysis, summary statistics, and Pareto front identification - **Plot** property distributions, scatter plots, docking score heatmaps, pipeline attrition funnels, and Pareto fronts - **Summarize** the full pipeline with attrition statistics and key findings ## What This Skill Does NOT Do - Does NOT run any computational chemistry calculations (no DFT, no docking, no MD) - Does NOT access any network or external services - Does NOT require or use any credentials, API keys, or tokens - Does NOT modify any files outside its own output directory - Does NOT contain any shell scripts - Does NOT use hardcoded absolute paths ## Commands ### retrieve Retrieve and display data from any pipeline stage. ``` python3 scripts/retrieve.py --stage step5b --columns name,pIC50,Broad_Spectrum_Score --max_rows 10 python3 scripts/retrieve.py --list_stages python3 scripts/retrieve.py --stage step4a --list_columns python3 scripts/retrieve.py --stage step5b --name mol_16 ``` ### filter Filter molecules by property thresholds. Multiple conditions are combined with AND. ``` python3 scripts/filter.py --stage step4a --where "pIC50>7.5" "QED>0.7" "hERG_Prob<0.5" python3 scripts/filter.py --stage step5b --where "Broad_Spectrum_Score<-7.0" "Is_Final_Top==True" ``` ### sort Sort and rank molecules by any column. ``` python3 scripts/sort.py --stage step5b --by Broad_Spectrum_Score --ascending --top 10 python3 scripts/sort.py --stage step4c --by R_global --top 20 ``` ### merge Merge data across pipeline stages on SMILES keys. ``` python3 scripts/merge.py --stages step3c,step4a --on smiles --columns pIC50,gap_ev,Lipinski_Pass,hERG_Prob ``` ### score Compute composite scores, worst-case analysis, statistics, and Pareto fronts. ``` python3 scripts/score.py --mode worst_case --stage step5a --top 10 python3 scripts/score.py --mode composite --stage step4c --weights "pIC50:1.0,QED:0.5,R_ADMET:2.0" python3 scripts/score.py --mode stats --stage step5b --columns pIC50,QED,Broad_Spectrum_Score python3 scripts/score.py --mode pareto --stage step5b --obj1 pIC50 --obj2 QED ``` ### plot Generate visualizations (requires matplotlib). ``` python3 scripts/plot.py --mode histogram --stage step4a --column pIC50 --output hist.png python3 scripts/plot.py --mode scatter --stage step5b --x pIC50 --y Broad_Spectrum_Score --output scatter.png python3 scripts/plot.py --mode heatmap --stage step5a --output heatmap.png python3 scripts/plot.py --mode funnel --output funnel.png python3 scripts/plot.py --mode pareto --stage step5b --x pIC50 --y QED --output pareto.png ``` ### summary Generate a full pipeline summary report. ``` python3 scripts/summary.py python3 scripts/summary.py --detailed ``` ## Available Pipeline Stages | Stage Key | Description | Rows | Columns | |-----------|-------------|------|---------| | step3a | RL-optimized molecules (generation + surrogate scoring) | 200 | 10 | | step3a_top | Top 200 molecules by Reward | 200 | 10 | | step3b | GFN2-xTB electronic structure results | 200 | 6 | | step3c | xTB-refined ranking with GEM scoring | 200 | 24 | | step4a | ADMET filtering (Lipinski, hERG, QED) | 200 | 38 | | step4b | B3LYP/6-31G* DFT validation (PySCF) | 46 | 34 | | step4c | Master summary (all stages merged) | 200 | 65 | | step5a | Broad-spectrum docking (3 targets) | 36 | 13 | | step5b | Final candidates with full annotations | 36 | 75 | | step5b_master | Master summary with docking | 200 | 74 | ## Dependencies - **Required:** Python 3.7+ (core functionality uses only Python standard library: csv, json, argparse, math, os, sys) - **Optional:** matplotlib (for visualization commands only; all non-plot commands work without it) ## Security - Pure Python implementation — no shell scripts, no subprocess calls, no os.system calls - No hardcoded paths — all file paths are resolved relative to the skill root directory - No network access — all data is bundled locally in the data/ directory - No credentials — no environment variables, API keys, or tokens required - Read-only on input data — CSV files in data/ are never modified - Output isolation — generated plots are written only to user-specified paths ## License MIT-0 — Free to use, modify, and redistribute. No attribution required. ## Author @SenaZeng ## Related - GitHub: https://github.com/SenaZeng/PRISM-Gen - Zenodo: https://doi.org/10.5281/zenodo.18764996

path: README.md
content: # PRISM-Gen Demo Skill (v2.0.0)

Interactive data analysis tool for exploring pre-calculated molecular screening results from the **PRISM-Gen** broad-spectrum coronavirus Mpro inhibitor discovery framework.

## Features

| Command | Description |
|---------|-------------|
| `retrieve` | Display data from any pipeline stage (step3a–step5b) |
| `filter` | Filter molecules by property thresholds (pIC50, QED, MW, gap_ev, hERG, etc.) |
| `sort` | Sort and rank by any column |
| `merge` | Join data across pipeline stages on SMILES keys |
| `score` | Composite scoring, worst-case analysis, Pareto front, summary statistics |
| `plot` | Histograms, scatter plots, docking heatmaps, attrition funnel, Pareto plots |
| `summary` | Full pipeline summary report |

## Available Pipeline Stages

| Key | Description | Rows |
|-----|-------------|------|
| `step3a` | RL-optimized molecules (generation + surrogate scoring) | 200 |
| `step3b` | GFN2-xTB electronic structure results | 200 |
| `step3c` | xTB-refined ranking with GEM scoring | 200 |
| `step4a` | ADMET filtering (Lipinski, hERG, QED) | 200 |
| `step4b` | B3LYP/6-31G* DFT validation (top candidates) | 46 |
| `step4c` | Master summary (all stages merged) | 200 |
| `step5a` | Broad-spectrum docking (36 candidates, 3 targets) | 36 |
| `step5b` | Final candidates with all annotations | 36 |

## Quick Examples

```bash
# List all stages
python3 scripts/retrieve.py --list_stages

# View top 10 final candidates
python3 scripts/sort.py --stage step5b --by Broad_Spectrum_Score --ascending --top 10

# Filter for drug-like molecules with good activity
python3 scripts/filter.py --stage step4a --where "pIC50>7.5" "QED>0.7" "hERG_Prob<0.5"

# Worst-case multi-target analysis
python3 scripts/score.py --mode worst_case --stage step5a --top 10

# Generate docking heatmap
python3 scripts/plot.py --mode heatmap --stage step5a --output heatmap.png

# Full pipeline summary
python3 scripts/summary.py --detailed
```

## Requirements

- Python 3.7+ (core functionality has no external dependencies)
- matplotlib (optional, for visualization only)

## License

MIT-0 — Free to use, modify, and redistribute.


path: skill.json
content: {
  "name": "prism-gen-demo",
  "version": "2.0.0",
  "description": "PRISM-Gen molecular screening data analysis tool. Retrieve, filter, sort, merge, and visualize multi-stage pipeline results from the PRISM-Gen broad-spectrum coronavirus Mpro inhibitor discovery framework.",
  "author": "SenaZeng",
  "license": "MIT-0",
  "skills": [
    {
      "name": "retrieve",
      "description": "Retrieve and display data from any pipeline stage CSV (step3a through step5b).",
      "command": "python3 scripts/retrieve.py"
    },
    {
      "name": "filter",
      "description": "Filter molecules by property thresholds (pIC50, QED, MW, LogP, gap_ev, hERG_Prob, etc.).",
      "command": "python3 scripts/filter.py"
    },
    {
      "name": "sort",
      "description": "Sort and rank molecules by any column (Reward, R_global, Broad_Spectrum_Score, pIC50, etc.).",
      "command": "python3 scripts/sort.py"
    },
    {
      "name": "merge",
      "description": "Merge/join data across pipeline stages on SMILES keys.",
      "command": "python3 scripts/merge.py"
    },
    {
      "name": "score",
      "description": "Compute composite scores, multi-target worst-case analysis, and summarize key metrics.",
      "command": "python3 scripts/score.py"
    },
    {
      "name": "plot",
      "description": "Generate visualizations: histograms, scatter plots, heatmaps, funnel charts, Pareto fronts.",
      "command": "python3 scripts/plot.py"
    },
    {
      "name": "summary",
      "description": "Generate a full pipeline summary report with attrition statistics and key findings.",
      "command": "python3 scripts/summary.py"
    }
  ]
}


path: scripts/filter.py
content: #!/usr/bin/env python3
"""
PRISM-Gen Skill — Filter
Filter molecules by property thresholds.

Usage:
    python3 scripts/filter.py --stage step4a --where "pIC50>7.5" "QED>0.7" "hERG_Prob<0.5"
    python3 scripts/filter.py --stage step5b --where "Broad_Spectrum_Score<-7.0" "Is_Final_Top==True"
    python3 scripts/filter.py --stage step3c --where "gap_ev>3.0" "gap_ev<6.0" --columns smiles,pIC50,gap_ev,R_total
"""

import argparse
import sys
import os
import operator
sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
from utils import resolve_stage, read_csv, print_table, to_float, to_bool


OPERATORS = {
    ">":  operator.gt,
    "<":  operator.lt,
    ">=": operator.ge,
    "<=": operator.le,
    "==": operator.eq,
    "!=": operator.ne,
}


def parse_condition(cond_str):
    """Parse 'column>value' into (column, op_func, value_str)."""
    for op_str in [">=", "<=", "!=", "==", ">", "<"]:
        if op_str in cond_str:
            parts = cond_str.split(op_str, 1)
            if len(parts) == 2:
                return parts[0].strip(), OPERATORS[op_str], parts[1].strip()
    print(f"ERROR: Cannot parse condition '{cond_str}'. Use format: column>value", file=sys.stderr)
    sys.exit(1)


def apply_filter(rows, column, op_func, value_str):
    """Filter rows by a condition."""
    result = []
    for r in rows:
        cell = r.get(column, "")
        # Try numeric comparison first
        num_cell = to_float(cell)
        num_val = to_float(value_str)
        if num_cell is not None and num_val is not None:
            if op_func(num_cell, num_val):
                result.append(r)
        else:
            # String or bool comparison
            if value_str.lower() in ("true", "false"):
                if op_func(to_bool(cell), to_bool(value_str)):
                    result.append(r)
            else:
                if op_func(str(cell), value_str):
                    result.append(r)
    return result


def main():
    parser = argparse.ArgumentParser(description="Filter PRISM-Gen molecules by property thresholds.")
    parser.add_argument("--stage", type=str, required=True, help="Pipeline stage key")
    parser.add_argument("--where", nargs="+", required=True, help="Filter conditions (e.g., 'pIC50>7.5' 'QED>0.7')")
    parser.add_argument("--columns", type=str, default=None, help="Comma-separated columns to display")
    parser.add_argument("--max_rows", type=int, default=50, help="Maximum rows to display")
    parser.add_argument("--count_only", action="store_true", help="Only show count of matching rows")
    args = parser.parse_args()

    filepath, desc = resolve_stage(args.stage)
    headers, rows = read_csv(filepath)

    original_count = len(rows)
    for cond in args.where:
        col, op_func, val = parse_condition(cond)
        if col not in headers:
            print(f"ERROR: Column '{col}' not found. Available: {headers[:20]}...", file=sys.stderr)
            sys.exit(1)
        rows = apply_filter(rows, col, op_func, val)

    print(f"Stage: {args.stage} — {desc}")
    print(f"Filters: {' AND '.join(args.where)}")
    print(f"Result: {len(rows)} / {original_count} molecules passed\n")

    if args.count_only:
        return

    if args.columns:
        selected = [c.strip() for c in args.columns.split(",") if c.strip() in headers]
    else:
        selected = headers[:12] if len(headers) > 12 else headers

    print_table(selected, rows, max_rows=args.max_rows)


if __name__ == "__main__":
    main()


path: scripts/merge.py
content: #!/usr/bin/env python3
"""
PRISM-Gen Skill — Merge
Merge/join data across pipeline stages on SMILES keys.

Usage:
    python3 scripts/merge.py --stages step3c,step4a --on smiles --columns pIC50,gap_ev,R_total,Lipinski_Pass,hERG_Prob
    python3 scripts/merge.py --stages step3c,step5a --on smiles --top 36
"""

import argparse
import sys
import os
sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
from utils import resolve_stage, read_csv, print_table


def main():
    parser = argparse.ArgumentParser(description="Merge PRISM-Gen pipeline stages.")
    parser.add_argument("--stages", type=str, required=True, help="Comma-separated stage keys (e.g., step3c,step4a)")
    parser.add_argument("--on", type=str, default="smiles", help="Join key column (default: smiles)")
    parser.add_argument("--how", type=str, default="inner", choices=["inner", "left"], help="Join type")
    parser.add_argument("--columns", type=str, default=None, help="Columns to include in output")
    parser.add_argument("--top", type=int, default=50, help="Max rows to display")
    args = parser.parse_args()

    stage_keys = [s.strip() for s in args.stages.split(",")]
    if len(stage_keys) < 2:
        print("ERROR: Need at least 2 stages to merge.", file=sys.stderr)
        sys.exit(1)

    # Load all stages
    all_data = {}
    all_headers = []
    for key in stage_keys:
        filepath, desc = resolve_stage(key)
        headers, rows = read_csv(filepath)
        if args.on not in headers:
            print(f"ERROR: Join key '{args.on}' not in stage {key}.", file=sys.stderr)
            sys.exit(1)
        all_data[key] = {r[args.on]: r for r in rows}
        # Collect headers with stage prefix for disambiguation
        for h in headers:
            if h == args.on:
                if h not in all_headers:
                    all_headers.append(h)
            else:
                prefixed = f"{key}.{h}" if h in [hh.split(".")[-1] for hh in all_headers] else h
                if prefixed not in all_headers and h not in all_headers:
                    all_headers.append(h)

    # Merge
    base_key = stage_keys[0]
    base_data = all_data[base_key]

    if args.how == "inner":
        common_keys = set(base_data.keys())
        for key in stage_keys[1:]:
            common_keys &= set(all_data[key].keys())
        merge_keys = common_keys
    else:
        merge_keys = set(base_data.keys())

    merged_rows = []
    for join_val in merge_keys:
        merged = {args.on: join_val}
        for key in stage_keys:
            row = all_data[key].get(join_val, {})
            for col, val in row.items():
                if col != args.on:
                    if col not in merged:
                        merged[col] = val
                    else:
                        merged[f"{key}.{col}"] = val
        merged_rows.append(merged)

    # Determine display columns
    if args.columns:
        selected = [args.on] + [c.strip() for c in args.columns.split(",")]
    else:
        available = list(merged_rows[0].keys()) if merged_rows else []
        selected = available[:15]

    print(f"Merged stages: {', '.join(stage_keys)}")
    print(f"Join key: {args.on} ({args.how}) | Result: {len(merged_rows)} rows\n")
    print_table(selected, merged_rows, max_rows=args.top)


if __name__ == "__main__":
    main()


path: scripts/plot.py
content: #!/usr/bin/env python3
"""
PRISM-Gen Skill — Plot
Generate visualizations for pipeline data.

Usage:
    python3 scripts/plot.py --mode histogram --stage step4a --column pIC50 --output hist_pIC50.png
    python3 scripts/plot.py --mode scatter --stage step5b --x pIC50 --y Broad_Spectrum_Score --output scatter.png
    python3 scripts/plot.py --mode heatmap --stage step5a --output heatmap.png
    python3 scripts/plot.py --mode funnel --output funnel.png
    python3 scripts/plot.py --mode pareto --stage step5b --x pIC50 --y QED --output pareto.png
"""

import argparse
import sys
import os
sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
from utils import resolve_stage, read_csv, to_float, get_data_dir, STAGE_FILES

try:
    import matplotlib
    matplotlib.use("Agg")
    import matplotlib.pyplot as plt
    import matplotlib.patches as mpatches
    HAS_MPL = True
except ImportError:
    HAS_MPL = False


def check_matplotlib():
    if not HAS_MPL:
        print("ERROR: matplotlib is required for plotting. Install with: pip install matplotlib", file=sys.stderr)
        sys.exit(1)


def plot_histogram(stage, column, output, bins=30):
    check_matplotlib()
    filepath, desc = resolve_stage(stage)
    _, rows = read_csv(filepath)
    vals = [to_float(r.get(column)) for r in rows]
    vals = [v for v in vals if v is not None]
    if not vals:
        print(f"ERROR: No numeric data in column '{column}'.", file=sys.stderr)
        return

    fig, ax = plt.subplots(figsize=(8, 5))
    ax.hist(vals, bins=bins, color="#4C72B0", edgecolor="white", alpha=0.85)
    ax.set_xlabel(column, fontsize=12)
    ax.set_ylabel("Count", fontsize=12)
    ax.set_title(f"{column} Distribution — {stage} (N={len(vals)})", fontsize=13)
    ax.spines["top"].set_visible(False)
    ax.spines["right"].set_visible(False)
    fig.tight_layout()
    fig.savefig(output, dpi=150)
    print(f"Saved: {output}")


def plot_scatter(stage, x_col, y_col, output, color_col=None):
    check_matplotlib()
    filepath, desc = resolve_stage(stage)
    headers, rows = read_csv(filepath)
    xs, ys, cs, labels = [], [], [], []
    for r in rows:
        xv = to_float(r.get(x_col))
        yv = to_float(r.get(y_col))
        if xv is not None and yv is not None:
            xs.append(xv)
            ys.append(yv)
            cs.append(to_float(r.get(color_col, ""), 0.5) if color_col else 0.5)
            labels.append(r.get("name", ""))

    fig, ax = plt.subplots(figsize=(8, 6))
    scatter = ax.scatter(xs, ys, c=cs if color_col else "#4C72B0",
                         cmap="viridis" if color_col else None,
                         alpha=0.7, edgecolors="white", linewidth=0.5, s=50)
    if color_col:
        plt.colorbar(scatter, label=color_col)

    # Label top points
    if labels:
        for i in range(min(5, len(labels))):
            if labels[i]:
                ax.annotate(labels[i], (xs[i], ys[i]), fontsize=7, alpha=0.7)

    ax.set_xlabel(x_col, fontsize=12)
    ax.set_ylabel(y_col, fontsize=12)
    ax.set_title(f"{x_col} vs {y_col} — {stage}", fontsize=13)
    ax.spines["top"].set_visible(False)
    ax.spines["right"].set_visible(False)
    fig.tight_layout()
    fig.savefig(output, dpi=150)
    print(f"Saved: {output}")


def plot_heatmap(stage, output):
    check_matplotlib()
    filepath, desc = resolve_stage(stage)
    _, rows = read_csv(filepath)
    targets = ["E_SARS_CoV_2", "E_SARS_CoV_1", "E_MERS_CoV"]
    names = []
    matrix = []
    for r in rows:
        name = r.get("name", r.get("smiles", "?")[:20])
        energies = [to_float(r.get(t)) for t in targets]
        if all(e is not None for e in energies):
            names.append(name)
            matrix.append(energies)

    if not matrix:
        print("ERROR: No complete docking data found.", file=sys.stderr)
        return

    fig, ax = plt.subplots(figsize=(8, max(4, len(names) * 0.35)))
    im = ax.imshow(matrix, cmap="RdYlGn_r", aspect="auto")
    ax.set_xticks(range(len(targets)))
    ax.set_xticklabels(["SARS-CoV-2\n(6W63)", "SARS-CoV-1\n(3V3M)", "MERS-CoV\n(4YLU)"], fontsize=10)
    ax.set_yticks(range(len(names)))
    ax.set_yticklabels(names, fontsize=8)

    # Annotate cells
    for i in range(len(matrix)):
        for j in range(len(targets)):
            ax.text(j, i, f"{matrix[i][j]:.1f}", ha="center", va="center", fontsize=8)

    plt.colorbar(im, label="Docking Energy (kcal/mol)", shrink=0.8)
    ax.set_title("Multi-Target Docking Score Heatmap", fontsize=13)
    fig.tight_layout()
    fig.savefig(output, dpi=150)
    print(f"Saved: {output}")


def plot_funnel(output):
    check_matplotlib()
    data_dir = get_data_dir()
    stages = [
        ("Generated", "step3a_optimized_molecules.csv"),
        ("xTB screened", "step3c_dft_refined.csv"),
        ("ADMET filtered", "step4a_admet_final.csv"),
        ("DFT validated", "step4b_top_molecules_pyscf.csv"),
        ("Docking (broad)", "step5a_broadspectrum_docking.csv"),
        ("Final candidates", "step5b_final_candidates.csv"),
    ]
    counts = []
    labels = []
    for label, fname in stages:
        path = os.path.join(data_dir, fname)
        if os.path.isfile(path):
            _, rows = read_csv(path)
            # For step4a, count Active_Set=True if available
            if "admet" in fname:
                active = [r for r in rows if r.get("Active_Set", "").lower() == "true"]
                counts.append(len(active) if active else len(rows))
            else:
                counts.append(len(rows))
            labels.append(label)

    if not counts:
        print("ERROR: No stage files found.", file=sys.stderr)
        return

    fig, ax = plt.subplots(figsize=(10, 5))
    colors = plt.cm.Blues([(i + 2) / (len(counts) + 2) for i in range(len(counts))])
    bars = ax.barh(range(len(counts)), counts, color=colors, edgecolor="white", height=0.6)
    ax.set_yticks(range(len(counts)))
    ax.set_yticklabels(labels, fontsize=11)
    ax.invert_yaxis()
    ax.set_xlabel("Number of Molecules", fontsize=12)
    ax.set_title("PRISM-Gen Pipeline Attrition Funnel", fontsize=13)

    for bar, count in zip(bars, counts):
        ax.text(bar.get_width() + max(counts) * 0.02, bar.get_y() + bar.get_height() / 2,
                str(count), va="center", fontsize=11, fontweight="bold")

    ax.spines["top"].set_visible(False)
    ax.spines["right"].set_visible(False)
    fig.tight_layout()
    fig.savefig(output, dpi=150)
    print(f"Saved: {output}")


def plot_pareto(stage, x_col, y_col, output):
    check_matplotlib()
    filepath, _ = resolve_stage(stage)
    headers, rows = read_csv(filepath)
    points = []
    for r in rows:
        xv = to_float(r.get(x_col))
        yv = to_float(r.get(y_col))
        if xv is not None and yv is not None:
            points.append((xv, yv, r.get("name", "")))

    # Find Pareto front (maximizing both)
    pareto = []
    for p in points:
        dominated = any(q[0] >= p[0] and q[1] >= p[1] and (q[0] > p[0] or q[1] > p[1]) for q in points)
        pareto.append(not dominated)

    fig, ax = plt.subplots(figsize=(8, 6))
    non_pareto = [(p[0], p[1]) for p, is_p in zip(points, pareto) if not is_p]
    pareto_pts = [(p[0], p[1], p[2]) for p, is_p in zip(points, pareto) if is_p]

    if non_pareto:
        ax.scatter([p[0] for p in non_pareto], [p[1] for p in non_pareto],
                   c="#CCCCCC", alpha=0.5, s=30, label="Dominated")
    if pareto_pts:
        ax.scatter([p[0] for p in pareto_pts], [p[1] for p in pareto_pts],
                   c="#E74C3C", s=60, edgecolors="white", linewidth=0.5, label="Pareto front", zorder=5)
        for p in pareto_pts[:8]:
            if p[2]:
                ax.annotate(p[2], (p[0], p[1]), fontsize=7, alpha=0.8)

    ax.set_xlabel(x_col, fontsize=12)
    ax.set_ylabel(y_col, fontsize=12)
    ax.set_title(f"Pareto Front: {x_col} vs {y_col}", fontsize=13)
    ax.legend(fontsize=10)
    ax.spines["top"].set_visible(False)
    ax.spines["right"].set_visible(False)
    fig.tight_layout()
    fig.savefig(output, dpi=150)
    print(f"Saved: {output}")


def main():
    parser = argparse.ArgumentParser(description="PRISM-Gen visualization.")
    parser.add_argument("--mode", type=str, required=True,
                        choices=["histogram", "scatter", "heatmap", "funnel", "pareto"],
                        help="Plot type")
    parser.add_argument("--stage", type=str, default="step5b", help="Pipeline stage")
    parser.add_argument("--column", type=str, default="pIC50", help="Column for histogram")
    parser.add_argument("--x", type=str, default="pIC50", help="X-axis column")
    parser.add_argument("--y", type=str, default="QED", help="Y-axis column")
    parser.add_argument("--color", type=str, default=None, help="Color-by column for scatter")
    parser.add_argument("--output", type=str, default="plot.png", help="Output file path")
    parser.add_argument("--bins", type=int, default=30, help="Number of bins for histogram")
    args = parser.parse_args()

    if args.mode == "histogram":
        plot_histogram(args.stage, args.column, args.output, args.bins)
    elif args.mode == "scatter":
        plot_scatter(args.stage, args.x, args.y, args.output, args.color)
    elif args.mode == "heatmap":
        plot_heatmap(args.stage, args.output)
    elif args.mode == "funnel":
        plot_funnel(args.output)
    elif args.mode == "pareto":
        plot_pareto(args.stage, args.x, args.y, args.output)


if __name__ == "__main__":
    main()


path: scripts/retrieve.py
content: #!/usr/bin/env python3
"""
PRISM-Gen Skill — Retrieve
Retrieve and display data from any pipeline stage CSV.

Usage:
    python3 scripts/retrieve.py --stage step5b --columns name,smiles,pIC50,Broad_Spectrum_Score --max_rows 10
    python3 scripts/retrieve.py --stage step3c --smiles "NC(=O)Cc1ccc..."
    python3 scripts/retrieve.py --list_stages
    python3 scripts/retrieve.py --stage step4a --columns ALL
"""

import argparse
import sys
import os
sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
from utils import resolve_stage, read_csv, print_table, STAGE_FILES, STAGE_DESCRIPTIONS


def main():
    parser = argparse.ArgumentParser(description="Retrieve data from PRISM-Gen pipeline stages.")
    parser.add_argument("--stage", type=str, help="Pipeline stage key (e.g., step3a, step5b)")
    parser.add_argument("--columns", type=str, default=None, help="Comma-separated column names, or ALL")
    parser.add_argument("--smiles", type=str, default=None, help="Filter by exact SMILES match")
    parser.add_argument("--name", type=str, default=None, help="Filter by molecule name (e.g., mol_16)")
    parser.add_argument("--max_rows", type=int, default=20, help="Maximum rows to display")
    parser.add_argument("--list_stages", action="store_true", help="List all available pipeline stages")
    parser.add_argument("--list_columns", action="store_true", help="List columns for the given stage")
    args = parser.parse_args()

    if args.list_stages:
        print("Available pipeline stages:\n")
        for key in sorted(STAGE_FILES.keys()):
            print(f"  {key:15s}  {STAGE_DESCRIPTIONS[key]}")
        return

    if not args.stage:
        parser.print_help()
        return

    filepath, desc = resolve_stage(args.stage)
    headers, rows = read_csv(filepath)

    if args.list_columns:
        print(f"Stage: {args.stage} — {desc}")
        print(f"File: {os.path.basename(filepath)}")
        print(f"Rows: {len(rows)}, Columns: {len(headers)}\n")
        for i, h in enumerate(headers):
            print(f"  [{i:2d}] {h}")
        return

    # Filter by SMILES
    if args.smiles:
        rows = [r for r in rows if r.get("smiles", "") == args.smiles]

    # Filter by name
    if args.name:
        rows = [r for r in rows if r.get("name", "") == args.name]

    # Select columns
    if args.columns and args.columns.upper() != "ALL":
        selected = [c.strip() for c in args.columns.split(",")]
        missing = [c for c in selected if c not in headers]
        if missing:
            print(f"WARNING: Columns not found: {missing}", file=sys.stderr)
        selected = [c for c in selected if c in headers]
    else:
        # Default: show a sensible subset if too many columns
        if len(headers) > 12 and args.columns is None:
            priority = ["name", "smiles", "pIC50", "QED", "MW", "LogP", "Reward",
                        "R_total", "R_global", "Broad_Spectrum_Score",
                        "E_SARS_CoV_2", "E_SARS_CoV_1", "E_MERS_CoV",
                        "gap_ev", "hERG_Prob", "Lipinski_Pass", "Active_Set",
                        "Is_Final_Top", "Filter_Status", "Selection_Mode"]
            selected = [c for c in priority if c in headers]
            if not selected:
                selected = headers[:12]
        else:
            selected = headers

    print(f"Stage: {args.stage} — {desc}")
    print(f"Rows: {len(rows)} | Showing columns: {len(selected)}\n")
    print_table(selected, rows, max_rows=args.max_rows)


if __name__ == "__main__":
    main()


path: scripts/score.py
content: #!/usr/bin/env python3
"""
PRISM-Gen Skill — Score
Compute composite scores, multi-target worst-case analysis, and summary metrics.

Usage:
    python3 scripts/score.py --mode worst_case --stage step5a --top 10
    python3 scripts/score.py --mode composite --stage step4c --weights "pIC50:1.0,QED:0.5,R_ADMET:2.0"
    python3 scripts/score.py --mode stats --stage step5b --columns pIC50,QED,Broad_Spectrum_Score
    python3 scripts/score.py --mode pareto --stage step5b --obj1 pIC50 --obj2 Broad_Spectrum_Score
"""

import argparse
import sys
import os
import math
sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
from utils import resolve_stage, read_csv, print_table, to_float


def worst_case_analysis(rows, top_n):
    """Rank by worst-case (maximum, least negative) docking score across 3 targets."""
    targets = ["E_SARS_CoV_2", "E_SARS_CoV_1", "E_MERS_CoV"]
    scored = []
    for r in rows:
        energies = [to_float(r.get(t)) for t in targets]
        energies = [e for e in energies if e is not None]
        if energies:
            worst = max(energies)  # least negative = weakest binding
            mean_e = sum(energies) / len(energies)
            var_e = sum((e - mean_e) ** 2 for e in energies) / len(energies)
            r["_worst_case"] = f"{worst:.1f}"
            r["_mean_E"] = f"{mean_e:.2f}"
            r["_variance"] = f"{var_e:.3f}"
            r["_sort_key"] = worst
            scored.append(r)

    scored.sort(key=lambda x: x["_sort_key"])
    for i, r in enumerate(scored):
        r["_rank"] = str(i + 1)

    display_cols = ["_rank", "name", "smiles", "E_SARS_CoV_2", "E_SARS_CoV_1",
                    "E_MERS_CoV", "_worst_case", "_mean_E", "_variance"]
    display_cols = [c for c in display_cols if any(r.get(c) for r in scored[:1])]

    print(f"Worst-case broad-spectrum ranking (Score_broad = max E_i)\n")
    print_table(display_cols, scored[:top_n], max_rows=top_n)


def composite_score(rows, headers, weights_str, top_n):
    """Compute a custom weighted composite score."""
    weights = {}
    for item in weights_str.split(","):
        parts = item.strip().split(":")
        if len(parts) == 2:
            weights[parts[0].strip()] = to_float(parts[1].strip(), 1.0)

    for col in weights:
        if col not in headers:
            print(f"WARNING: Column '{col}' not found, skipping.", file=sys.stderr)

    for r in rows:
        score = 0.0
        for col, w in weights.items():
            val = to_float(r.get(col))
            if val is not None:
                score += w * val
        r["_composite"] = f"{score:.4f}"
        r["_sort_val"] = score

    rows.sort(key=lambda x: x.get("_sort_val", 0), reverse=True)
    for i, r in enumerate(rows):
        r["_rank"] = str(i + 1)

    display_cols = ["_rank", "_composite"] + list(weights.keys())
    if "name" in headers:
        display_cols.insert(1, "name")
    if "smiles" in headers:
        display_cols.insert(2, "smiles")

    print(f"Composite score: {weights_str}\n")
    print_table(display_cols, rows[:top_n], max_rows=top_n)


def summary_stats(rows, headers, columns_str):
    """Compute summary statistics for selected columns."""
    cols = [c.strip() for c in columns_str.split(",")]
    print(f"{'Column':25s} {'N':>6s} {'Mean':>10s} {'Std':>10s} {'Min':>10s} {'Med':>10s} {'Max':>10s}")
    print("-" * 85)
    for col in cols:
        if col not in headers:
            print(f"{col:25s}  (not found)")
            continue
        vals = [to_float(r.get(col)) for r in rows]
        vals = [v for v in vals if v is not None]
        if not vals:
            print(f"{col:25s}  (no numeric data)")
            continue
        n = len(vals)
        mean = sum(vals) / n
        std = math.sqrt(sum((v - mean) ** 2 for v in vals) / n) if n > 1 else 0
        vals_sorted = sorted(vals)
        median = vals_sorted[n // 2]
        print(f"{col:25s} {n:6d} {mean:10.4f} {std:10.4f} {vals_sorted[0]:10.4f} {median:10.4f} {vals_sorted[-1]:10.4f}")


def pareto_analysis(rows, headers, obj1, obj2, top_n):
    """Identify Pareto-optimal molecules for two objectives."""
    scored = []
    for r in rows:
        v1 = to_float(r.get(obj1))
        v2 = to_float(r.get(obj2))
        if v1 is not None and v2 is not None:
            r["_obj1"] = v1
            r["_obj2"] = v2
            scored.append(r)

    # Find Pareto front (maximizing both objectives)
    pareto = []
    for r in scored:
        dominated = False
        for s in scored:
            if s["_obj1"] >= r["_obj1"] and s["_obj2"] >= r["_obj2"] and \
               (s["_obj1"] > r["_obj1"] or s["_obj2"] > r["_obj2"]):
                dominated = True
                break
        r["_pareto"] = "Yes" if not dominated else "No"
        if not dominated:
            pareto.append(r)

    pareto.sort(key=lambda x: x["_obj1"], reverse=True)
    for i, r in enumerate(pareto):
        r["_rank"] = str(i + 1)

    display_cols = ["_rank", obj1, obj2, "_pareto"]
    if "name" in headers:
        display_cols.insert(1, "name")
    if "smiles" in headers:
        display_cols.insert(2, "smiles")

    print(f"Pareto front: {obj1} vs {obj2}")
    print(f"Pareto-optimal molecules: {len(pareto)} / {len(scored)}\n")
    print_table(display_cols, pareto[:top_n], max_rows=top_n)


def main():
    parser = argparse.ArgumentParser(description="PRISM-Gen scoring and analysis.")
    parser.add_argument("--mode", type=str, required=True,
                        choices=["worst_case", "composite", "stats", "pareto"],
                        help="Analysis mode")
    parser.add_argument("--stage", type=str, required=True, help="Pipeline stage key")
    parser.add_argument("--top", type=int, default=20, help="Top N results")
    parser.add_argument("--weights", type=str, default="pIC50:1.0,QED:0.5",
                        help="Weights for composite score (col:weight,...)")
    parser.add_argument("--columns", type=str, default="pIC50,QED,MW,LogP",
                        help="Columns for stats mode")
    parser.add_argument("--obj1", type=str, default="pIC50", help="First objective for Pareto")
    parser.add_argument("--obj2", type=str, default="QED", help="Second objective for Pareto")
    args = parser.parse_args()

    filepath, desc = resolve_stage(args.stage)
    headers, rows = read_csv(filepath)

    print(f"Stage: {args.stage} — {desc}\n")

    if args.mode == "worst_case":
        worst_case_analysis(rows, args.top)
    elif args.mode == "composite":
        composite_score(rows, headers, args.weights, args.top)
    elif args.mode == "stats":
        summary_stats(rows, headers, args.columns)
    elif args.mode == "pareto":
        pareto_analysis(rows, headers, args.obj1, args.obj2, args.top)


if __name__ == "__main__":
    main()


path: scripts/sort.py
content: #!/usr/bin/env python3
"""
PRISM-Gen Skill — Sort
Sort and rank molecules by any column.

Usage:
    python3 scripts/sort.py --stage step5b --by Broad_Spectrum_Score --ascending --top 10
    python3 scripts/sort.py --stage step4c --by R_global --top 20
    python3 scripts/sort.py --stage step3c --by R_total --columns smiles,pIC50,R_total,gap_ev
"""

import argparse
import sys
import os
sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
from utils import resolve_stage, read_csv, print_table, to_float


def main():
    parser = argparse.ArgumentParser(description="Sort and rank PRISM-Gen molecules.")
    parser.add_argument("--stage", type=str, required=True, help="Pipeline stage key")
    parser.add_argument("--by", type=str, required=True, help="Column to sort by")
    parser.add_argument("--ascending", action="store_true", help="Sort ascending (default: descending)")
    parser.add_argument("--top", type=int, default=20, help="Show top N results")
    parser.add_argument("--columns", type=str, default=None, help="Comma-separated columns to display")
    args = parser.parse_args()

    filepath, desc = resolve_stage(args.stage)
    headers, rows = read_csv(filepath)

    if args.by not in headers:
        print(f"ERROR: Column '{args.by}' not found.", file=sys.stderr)
        print(f"Available: {', '.join(headers[:30])}", file=sys.stderr)
        sys.exit(1)

    # Sort with numeric awareness
    def sort_key(row):
        val = to_float(row.get(args.by, ""))
        if val is None:
            return float("inf") if not args.ascending else float("-inf")
        return val

    rows.sort(key=sort_key, reverse=not args.ascending)

    # Add rank column
    for i, r in enumerate(rows):
        r["_rank"] = str(i + 1)

    display_rows = rows[:args.top]

    if args.columns:
        selected = ["_rank"] + [c.strip() for c in args.columns.split(",") if c.strip() in headers]
    else:
        selected = ["_rank", args.by]
        priority = ["name", "smiles", "pIC50", "QED", "Reward", "R_global",
                     "Broad_Spectrum_Score", "gap_ev", "hERG_Prob"]
        for c in priority:
            if c in headers and c != args.by and len(selected) < 10:
                selected.append(c)

    order_str = "ascending" if args.ascending else "descending"
    print(f"Stage: {args.stage} — {desc}")
    print(f"Sorted by: {args.by} ({order_str}) | Top {args.top}\n")
    print_table(selected, display_rows, max_rows=args.top)


if __name__ == "__main__":
    main()


path: scripts/summary.py
content: #!/usr/bin/env python3
"""
PRISM-Gen Skill — Summary
Generate a full pipeline summary report.

Usage:
    python3 scripts/summary.py
    python3 scripts/summary.py --detailed
"""

import argparse
import sys
import os
import math
sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
from utils import get_data_dir, read_csv, to_float, to_bool, STAGE_FILES, STAGE_DESCRIPTIONS


def stats_line(vals):
    if not vals:
        return "N/A"
    n = len(vals)
    mean = sum(vals) / n
    std = math.sqrt(sum((v - mean) ** 2 for v in vals) / n) if n > 1 else 0
    return f"{mean:.3f} +/- {std:.3f} (N={n})"


def main():
    parser = argparse.ArgumentParser(description="PRISM-Gen pipeline summary.")
    parser.add_argument("--detailed", action="store_true", help="Include detailed per-stage statistics")
    args = parser.parse_args()

    data_dir = get_data_dir()
    print("=" * 70)
    print("  PRISM-Gen Pipeline Summary Report")
    print("=" * 70)

    # --- Attrition ---
    print("\n--- Pipeline Attrition ---\n")
    attrition = [
        ("Step 3a: Generation + Optimization", "step3a_optimized_molecules.csv", None),
        ("Step 3b: xTB Electronic Screening", "step3b_dft_results.csv", "status"),
        ("Step 3c: GEM Re-Ranking", "step3c_dft_refined.csv", None),
        ("Step 4a: ADMET Filtering", "step4a_admet_final.csv", "Active_Set"),
        ("Step 4b: DFT Validation (B3LYP)", "step4b_top_molecules_pyscf.csv", None),
        ("Step 5a: Broad-Spectrum Docking", "step5a_broadspectrum_docking.csv", None),
        ("Step 5b: Final Candidates", "step5b_final_candidates.csv", "Is_Final_Top"),
    ]

    for label, fname, filter_col in attrition:
        path = os.path.join(data_dir, fname)
        if not os.path.isfile(path):
            print(f"  {label:45s}  (file not found)")
            continue
        _, rows = read_csv(path)
        total = len(rows)
        if filter_col:
            if filter_col == "status":
                passed = sum(1 for r in rows if "success" in r.get(filter_col, "").lower())
            else:
                passed = sum(1 for r in rows if to_bool(r.get(filter_col, "")))
            print(f"  {label:45s}  {passed:4d} / {total} passed")
        else:
            print(f"  {label:45s}  {total:4d} molecules")

    # --- Final candidates overview ---
    path_5b = os.path.join(data_dir, "step5b_final_candidates.csv")
    if os.path.isfile(path_5b):
        _, rows_5b = read_csv(path_5b)
        final = [r for r in rows_5b if to_bool(r.get("Is_Final_Top", ""))]

        print(f"\n--- Final Candidates (N={len(final)}) ---\n")

        pic50_vals = [to_float(r.get("pIC50")) for r in final]
        pic50_vals = [v for v in pic50_vals if v is not None]
        print(f"  pIC50:              {stats_line(pic50_vals)}")

        qed_vals = [to_float(r.get("QED")) for r in final]
        qed_vals = [v for v in qed_vals if v is not None]
        print(f"  QED:                {stats_line(qed_vals)}")

        broad_vals = [to_float(r.get("Broad_Spectrum_Score")) for r in final]
        broad_vals = [v for v in broad_vals if v is not None]
        print(f"  Broad_Spectrum:     {stats_line(broad_vals)}")

        rglobal_vals = [to_float(r.get("R_global")) for r in final]
        rglobal_vals = [v for v in rglobal_vals if v is not None]
        print(f"  R_global:           {stats_line(rglobal_vals)}")

        gap_vals = [to_float(r.get("PySCF_Gap_eV")) for r in final]
        gap_vals = [v for v in gap_vals if v is not None]
        if gap_vals:
            print(f"  PySCF_Gap_eV:       {stats_line(gap_vals)}")

        # Lipinski pass rate
        lip = sum(1 for r in final if to_bool(r.get("Lipinski_Pass", "")))
        print(f"  Lipinski Pass:      {lip}/{len(final)} ({100*lip/len(final) if final else 0:.0f}%)")

        # hERG risk
        herg = sum(1 for r in final if to_bool(r.get("hERG_Risk", "")))
        print(f"  hERG High Risk:     {herg}/{len(final)} ({100*herg/len(final) if final else 0:.0f}%)")

    # --- Top 5 by broad-spectrum score ---
    path_5a = os.path.join(data_dir, "step5a_broadspectrum_docking.csv")
    if os.path.isfile(path_5a):
        _, rows_5a = read_csv(path_5a)
        for r in rows_5a:
            r["_sort"] = to_float(r.get("Broad_Spectrum_Score"), 0)
        rows_5a.sort(key=lambda x: x["_sort"])

        print(f"\n--- Top 5 by Worst-Case Broad-Spectrum Score ---\n")
        print(f"  {'Rank':<6s} {'Name':<12s} {'E(6W63)':>10s} {'E(3V3M)':>10s} {'E(4YLU)':>10s} {'Score_broad':>12s}")
        print("  " + "-" * 62)
        for i, r in enumerate(rows_5a[:5]):
            name = r.get("name", "?")
            e1 = r.get("E_SARS_CoV_2", "")
            e2 = r.get("E_SARS_CoV_1", "")
            e3 = r.get("E_MERS_CoV", "")
            sc = r.get("Broad_Spectrum_Score", "")
            print(f"  {i+1:<6d} {name:<12s} {e1:>10s} {e2:>10s} {e3:>10s} {sc:>12s}")

    if args.detailed:
        print(f"\n--- Detailed Per-Stage Statistics ---\n")
        for key in sorted(STAGE_FILES.keys()):
            path = os.path.join(data_dir, STAGE_FILES[key])
            if not os.path.isfile(path):
                continue
            headers, rows = read_csv(path)
            print(f"\n  {key} ({STAGE_DESCRIPTIONS[key]})")
            print(f"    Rows: {len(rows)}, Columns: {len(headers)}")
            # Show stats for key numeric columns
            for col in ["pIC50", "QED", "Reward", "R_total", "R_global", "gap_ev",
                         "Broad_Spectrum_Score", "PySCF_Gap_eV"]:
                if col in headers:
                    vals = [to_float(r.get(col)) for r in rows]
                    vals = [v for v in vals if v is not None]
                    if vals:
                        print(f"    {col:25s} {stats_line(vals)}")

    print("\n" + "=" * 70)
    print("  Report complete.")
    print("=" * 70)


if __name__ == "__main__":
    main()


path: scripts/utils.py
content: """
PRISM-Gen Skill — Shared Utilities
Pure Python, no shell commands, no hardcoded paths.
"""

import os
import sys
import csv
import json

# --------------- Data directory detection ---------------

def get_data_dir():
    """Return the absolute path to the data/ directory."""
    skill_root = os.path.dirname(os.path.dirname(os.path.abspath(__file__)))
    data_dir = os.path.join(skill_root, "data")
    if not os.path.isdir(data_dir):
        print(f"ERROR: data directory not found at {data_dir}", file=sys.stderr)
        sys.exit(1)
    return data_dir


# --------------- CSV registry ---------------

STAGE_FILES = {
    "step3a":       "step3a_optimized_molecules.csv",
    "step3a_top":   "step3a_top200.csv",
    "step3b":       "step3b_dft_results.csv",
    "step3c":       "step3c_dft_refined.csv",
    "step4a":       "step4a_admet_final.csv",
    "step4b":       "step4b_top_molecules_pyscf.csv",
    "step4c":       "step4c_master_summary.csv",
    "step5a":       "step5a_broadspectrum_docking.csv",
    "step5b":       "step5b_final_candidates.csv",
    "step5b_master":"step5b_master_summary.csv",
}

STAGE_DESCRIPTIONS = {
    "step3a":       "RL-optimized molecules (top 200, generation + surrogate scoring)",
    "step3a_top":   "Top 200 molecules by Reward",
    "step3b":       "GFN2-xTB electronic structure results (HOMO, LUMO, gap, ESP)",
    "step3c":       "xTB-refined ranking with GEM scoring (R_DFT, R_total)",
    "step4a":       "ADMET filtering (Lipinski, hERG, QED, R_ADMET, R_global)",
    "step4b":       "B3LYP/6-31G* DFT validation (PySCF, top candidates)",
    "step4c":       "Master summary (all stages merged, 200 molecules)",
    "step5a":       "Broad-spectrum docking results (36 candidates, 3 targets)",
    "step5b":       "Final candidates with all annotations (36 molecules)",
    "step5b_master":"Master summary with docking (200 molecules)",
}


def resolve_stage(stage_key):
    """Resolve a stage key to a file path. Returns (path, description) or exits."""
    key = stage_key.strip().lower()
    if key not in STAGE_FILES:
        print(f"ERROR: Unknown stage '{stage_key}'.", file=sys.stderr)
        print(f"Available stages: {', '.join(sorted(STAGE_FILES.keys()))}", file=sys.stderr)
        sys.exit(1)
    path = os.path.join(get_data_dir(), STAGE_FILES[key])
    if not os.path.isfile(path):
        print(f"ERROR: File not found: {path}", file=sys.stderr)
        sys.exit(1)
    return path, STAGE_DESCRIPTIONS[key]


# --------------- Lightweight CSV reader (no pandas dependency) ---------------

def read_csv(filepath, max_rows=None):
    """Read a CSV file and return (headers, rows) where rows are list of dicts."""
    rows = []
    with open(filepath, "r", encoding="utf-8") as f:
        reader = csv.DictReader(f)
        headers = reader.fieldnames or []
        for i, row in enumerate(reader):
            if max_rows is not None and i >= max_rows:
                break
            rows.append(row)
    return headers, rows


def to_float(value, default=None):
    """Safely convert a string to float."""
    if value is None or value == "":
        return default
    try:
        return float(value)
    except (ValueError, TypeError):
        return default


def to_bool(value):
    """Convert string to bool."""
    if isinstance(value, bool):
        return value
    if isinstance(value, str):
        return value.strip().lower() in ("true", "1", "yes")
    return False


# --------------- Output formatting ---------------

def print_table(headers, rows, max_col_width=30, max_rows=50):
    """Print a formatted ASCII table."""
    if not rows:
        print("(no data)")
        return

    display_rows = rows[:max_rows]
    col_widths = {}
    for h in headers:
        col_widths[h] = min(max_col_width, max(len(h), max(len(str(r.get(h, ""))[:max_col_width]) for r in display_rows)))

    # Header
    header_line = " | ".join(h.ljust(col_widths[h])[:col_widths[h]] for h in headers)
    print(header_line)
    print("-+-".join("-" * col_widths[h] for h in headers))

    # Rows
    for r in display_rows:
        line = " | ".join(str(r.get(h, "")).ljust(col_widths[h])[:col_widths[h]] for h in headers)
        print(line)

    if len(rows) > max_rows:
        print(f"\n... showing {max_rows} of {len(rows)} rows. Use --max_rows to see more.")


def print_json(data):
    """Print data as formatted JSON."""
    print(json.dumps(data, indent=2, default=str))


path: data/step3a_optimized_molecules.csv
content: restart,step,smiles,pIC50,QED,SA,MW,LogP,LogP_Penalty,Reward
65,2,O=C([O-])Nc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1,7.624100000000004,0.9125577540115644,2.116560851561257,338.38700000000006,1.333099999999999,0.0,8.868722791849661
92,4,COCc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,7.56830000000001,0.8602466628117768,1.6831262361766406,338.40700000000004,2.4312000000000005,0.0,8.830110707788233
83,3,CN(C(=O)NCC1CCN(C2CCCCC2)CC1)c1ccccc1,7.576800000000012,0.9097906940599233,2.1791114853087006,329.48799999999994,3.877100000000002,0.0,8.813784198499103
84,3,COCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,7.553800000000012,0.8703710270441913,1.6438015410564972,310.39700000000005,2.7954000000000008,0.0,8.806330878532746
57,8,CC(C)(C)c1ccc(CCCC2CCN(CC(N)=O)CC2)cc1,7.575000000000006,0.8728037983204814,2.036060205666141,316.48900000000003,3.504100000000001,0.0,8.80533349105581
83,87,NC(=O)Cc1ccc(-c2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,7.5922000000000045,0.7198180512365173,1.6156016992376117,344.414,3.076200000000001,0.0,8.790548855694503
41,2,COc1ccc(CC2CCN(C(=O)c3c(NC(C)=O)sc4c3CCC4)CC2)cc1,7.617300000000008,0.7966027597978272,2.257344624950326,412.5550000000003,4.298700000000004,0.0,8.789866917403888
84,2,COCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,7.548300000000011,0.8681648101470093,1.812635754604143,311.38500000000005,2.1904000000000003,0.0,8.78638480843557
83,11,NC(=O)Cc1csc(CCc2ccc(CC3CCCCC3)cc2)n1,7.596200000000006,0.8240962002712514,2.2242459908032064,342.5080000000001,4.0789000000000035,0.0,8.785823501055312
23,2,COc1ccc(CN(C)C(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1,7.549200000000009,0.9250191385618103,2.271442664748072,340.3790000000002,2.1747000000000005,0.0,8.784565302806106
49,11,CC(C)(C)c1ccc(Cc2cc(CCCC(N)=O)ccn2)cc1,7.567900000000009,0.8824987477291736,2.124930878743063,310.4409999999999,3.7779000000000016,0.0,8.77854736311954
60,2,COc1cccc(CN2CCN(C(=O)c3c(C)n[nH]c3C3CCCCC3)CC2)c1,7.588100000000008,0.8364909075203448,2.351767668773972,396.53500000000025,3.732420000000003,0.0,8.771168686882785
77,2,COc1ccc(CC(=O)CCN2CCN(C3CCCCC3)CC2)cc1,7.5966000000000085,0.760657231773541,2.0617648294327005,344.49900000000014,3.1472000000000016,0.0,8.770752132943509
86,3,COC(=O)c1ccc(CN2CCN(CCc3ccc(C)cc3)CC2)cc1,7.570700000000011,0.7479648231909857,1.739959951002124,352.47800000000007,3.1419200000000016,0.0,8.770686416495291
43,2,COCc1ccc(OC)c(C(=O)N2CCN(c3ccccc3)CC2)c1,7.5338000000000065,0.8393225038231562,1.8332012361766417,340.42300000000006,2.804000000000001,0.0,8.770141128293922
93,3,COc1cccc(C(=O)CN2CCN(CC3CCCCC3)CC2)c1,7.589200000000011,0.7506087922847572,1.9498488479460612,330.47200000000015,3.075800000000002,0.0,8.769519511347783
2,1,CCCCNc1nc2ccc(N3CCN(C(C)=O)CC3)cc2c(=O)o1,7.587700000000007,0.8367531579379299,2.379276371604595,344.41500000000013,2.0685,0.0,8.768148941808512
94,2,COCc1ccc(C(=O)c2ccc(N3CCCCC3)nc2)cc1,7.581900000000012,0.7933654248920186,1.928482597313673,310.39699999999993,3.4493000000000027,0.0,8.76745997183094
43,6,CCN(Cc1ccc(-c2ccccn2)cc1)C(=O)C(C)(C)OC,7.589600000000011,0.8193438369774834,2.233056359512295,312.41300000000007,3.522100000000002,0.0,8.764519784147225
84,4,COCc1ccc(CCN2CCN(C(=O)C3(OC)CCCCC3)CC2)cc1,7.635600000000008,0.7359856256424561,2.3987460801812155,374.52500000000026,2.8690000000000007,0.0,8.763718204803114
71,1,O=C(Nc1cc(F)ccc1Cl)c1ccc(-c2cncnc2)cc1,7.558400000000007,0.7844706749215086,1.8806173953514573,327.746,4.188400000000002,0.0,8.762573597925616
49,10,CC(C)(C)c1ccc(CCc2nc(CCC(N)=O)cs2)cc1,7.543300000000006,0.8842216082509399,2.216883004097223,316.4699999999999,3.6437000000000017,0.0,8.76123342661813
60,3,COc1cccc(Cc2ccc(CC(=O)C(C)(C)N3CCOCC3)cc2)c1,7.616900000000006,0.7506997194137011,2.3158374503495107,367.48900000000015,3.5084000000000026,0.0,8.760666114671906
16,3,Cc1nonc1S(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,7.578300000000006,0.8320139688385594,2.34627377138791,363.43900000000025,2.617120000000001,0.0,8.759679607280495
73,8,CC(C)(C)c1ccc(CCCc2cc(CCCC(N)=O)ccn2)cc1,7.585500000000009,0.7771452600368048,2.168340247165654,338.49499999999995,4.362400000000003,0.0,8.757238605301847
41,1,COc1ccc(C(=O)N2CCC(C(=O)Nc3sc4c(c3C(C)=O)CCC4)CC2)cc1,7.610300000000008,0.7351000939000167,2.21999258477439,426.53800000000035,3.938900000000004,0.0,8.755850788472577
83,9,NC(=O)CN(CCc1ccc(CC2CCCCC2)cc1)C1CCCCC1,7.599800000000009,0.7467013261466664,2.214373416589167,356.55400000000014,4.471900000000004,0.0,8.751713321414424
73,5,Cc1ccc(N(CCC(C)(C)C)Cc2ccc(CC(N)=O)cc2)cc1,7.561800000000008,0.8096435493774401,2.150295383333832,338.49500000000006,4.465620000000003,0.0,8.751592236355345
2,15,NC(=O)Cc1ccc(-c2ccc(-c3cc(C=O)ccn3)cc2)cc1,7.589300000000003,0.7342894119924613,2.043396014692359,316.36,3.2559000000000022,0.0,8.749458692465732
6,1,CC[C@H]([NH3+])c1ccc(-c2cccc(C(=O)N3CCC[C@H](C)C3)c2)cc1,7.614000000000005,0.9029890042157135,3.164640145745147,337.487,3.918700000000003,0.0,8.749030487533346
93,2,COC(=O)c1cccc(CN2CCN(CC3CCCCC3)CC2)c1,7.551400000000006,0.7765028380193116,1.908611045748259,330.47200000000015,3.171100000000002,0.0,8.748790314434835
97,3,COCc1ccc(Cc2ccccn2)cc1C(=O)N1CCCCC1,7.537200000000009,0.8458701984966871,2.1256475292647448,324.4240000000002,3.4449000000000023,0.0,8.74757034632188
83,28,NC(=O)Cc1ccc(Cc2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,7.582700000000009,0.680119200920715,1.7610708889472235,358.44100000000003,3.000000000000001,0.0,8.746652511565642
83,24,NC(=O)Cc1ccc(CCCCc2ccc(CC(N)=O)cc2)cc1,7.578100000000006,0.6934989076985447,1.794579848915122,324.424,2.3076,0.0,8.745391468957767
83,20,NC(=O)CCc1ccc(Cc2ccc(CCC(N)=O)cc2)cc1,7.5484000000000036,0.7821291998590602,1.773952447233773,310.397,2.1132,0.0,8.743794874322443
75,36,COCCc1cccc(Cc2cccc(OC)c2OC)c1OC,7.586300000000007,0.7468536561667555,2.1357542108436576,316.39700000000005,3.4921000000000024,0.0,8.743558452727438
71,2,O=C(Cc1ccc(-c2cncnc2)cc1)N1CCC2(CCCCC2)C1,7.595300000000008,0.8552428723207139,2.8024484858901797,335.4510000000002,3.8689000000000027,0.0,8.742676587571346
29,2,Cc1ccc(C(=O)NC(=O)CCC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1,7.561300000000012,0.9148300748459736,2.784879148995417,342.4390000000001,2.8227200000000012,0.0,8.740227122523457
3,4,CCCS(=O)(=O)C(=O)c1cccc(CN(C)C(=O)c2ccc(C)cc2)c1,7.586900000000009,0.7792893901171167,2.3749326313921557,373.4740000000001,3.2322200000000025,0.0,8.739051431919352
97,9,COCc1cc(Cc2ccc(OC)c(OC)c2)ccc1OC,7.58870000000001,0.7847780421267898,1.8234494117773288,302.37000000000006,3.449600000000002,0.0,8.738473421154193
98,12,COCc1ccc(Cc2ccc(Cc3cc(OC)ccn3)cc2)cc1,7.613600000000011,0.6413053438422793,1.9602990760080452,333.431,4.418200000000003,0.0,8.738222764320346
23,3,COc1ccc(CCN(C)Cc2cc3c([nH]c2=O)CCCC3=O)cc1,7.5289000000000055,0.8778533478375768,2.304618300098637,340.4230000000002,2.577000000000001,0.0,8.737364843908932
5,14,CC(C)(C)CCc1ccc(/C=C\c2cc(CC(N)=O)ccn2)cc1,7.544700000000007,0.8636921563423305,2.3962468108786528,322.452,4.258500000000002,0.0,8.736921397083307
23,6,COc1ccc(CN(CC(F)(F)F)c2cccc(OC)c2O)cc1OC,7.57150000000001,0.7977296668369451,2.339650291197138,371.35500000000013,3.986900000000004,0.0,8.736399804298769
6,38,NC(=O)Cc1ccc(-c2ccc(N3C(=O)CC4(CCCCC4)C3=O)cc2)cc1,7.5952000000000055,0.8281474529054537,2.7398056155820214,376.45600000000013,3.595200000000002,0.0,8.73529316489453
93,4,COCc1ccc(C(=O)N2CCC[C@H](N(C)Cc3ccccc3C)C2)cc1,7.595100000000007,0.7777886241439987,2.4885890727174207,366.50500000000005,3.878020000000003,0.0,8.735135404800264
93,14,COCCc1ccccc1CN1CCN(C(=O)C(C)(C)OC)CC1,7.581100000000007,0.7642293515008574,2.284076432003795,334.4600000000001,1.9446999999999997,0.0,8.734807032550055
17,9,NC(=O)CCc1ccc(CCc2ccc(CC(N)=O)cc2)cc1,7.547200000000004,0.7801442554165988,1.8429740925004605,310.397,1.9174999999999995,0.0,8.734700237574543
93,16,COCCc1ccccc1CCc1ccccc1C(=O)N(C)C,7.560500000000011,0.784487413036907,2.037237761139515,311.425,3.3625000000000025,0.0,8.734421412321366
91,2,O=C(OCN1CCN(C2CCCCC2)CC1)c1cccc(Cc2ccccc2)c1,7.607500000000009,0.6847859755781236,2.160007676440726,392.543,4.342000000000004,0.0,8.733892220144998
2,10,CCc1ccc(Cc2cc(OC(=O)COCC(N)=O)ccn2)cc1,7.591600000000004,0.7438916571118338,2.2978115370216923,328.36799999999994,1.6420999999999994,0.0,8.733764674853752
29,4,COc1cc(C(=O)N(CC(N)=O)c2ccc(F)c(F)c2)ccn1,7.516600000000008,0.9041125946253369,2.349133179567241,321.283,1.5005,0.0,8.733742979355952
65,19,COc1cc(Cc2ccccn2)ccc1CCCc1ccccn1,7.614500000000009,0.6529821151221303,2.0764598895804856,318.41999999999996,4.251300000000003,0.0,8.732845913222544
99,4,CCN(CCc1ccccc1)S(=O)(=O)Cc1ccc(F)cc1,7.53050000000001,0.7850503304346537,1.9122657889485435,321.417,3.220100000000002,0.0,8.731798586322483
69,2,COc1cccc(NC(=O)N2C[C@H](OC3CCCCC3)O[C@@H](C)C2)c1,7.58640000000001,0.902663676442592,3.071436435019252,348.4430000000001,3.6232000000000024,0.0,8.730588194719381
95,12,COCc1ccc(Cc2ccc(CCC(=O)C(C)(C)OC)cc2)cc1,7.608800000000009,0.6806229775078732,2.1891668405722466,340.463,4.350500000000004,0.0,8.730194804696723
2,7,CC(=O)c1ccc(Cc2ccc(OCC(=O)N3CCN(CC(N)=O)CC3)cc2)cc1,7.599900000000003,0.6670585949397801,2.0352881503852487,409.48600000000016,1.4883000000000008,0.0,8.729900482431368
73,18,NC(=O)CCCc1ccc(Cc2cc(CC(N)=O)ccn2)cc1,7.574000000000004,0.7725631584256973,2.1578611930921774,311.38499999999993,1.5081999999999993,0.0,8.7297614387261
7,9,NC(=O)CCCc1ccc(CCCc2ccc(C=O)cc2)cc1,7.582500000000007,0.7208523235957577,1.9147607519948124,309.409,3.482400000000003,0.0,8.729265998112902
92,0,O=C(c1ccc(N2CCN(C(=O)NCc3ccccc3)CC2)nc1)c1ccccc1F,7.614100000000007,0.644582062839884,2.0749406266793216,418.47200000000015,3.483500000000003,0.0,8.728896968752018
17,10,NC(=O)CCc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,7.626300000000008,0.6349259130142562,2.1490646600472783,373.456,2.785100000000001,0.0,8.728856490502409
63,9,COCc1ccc(COC)c(-c2cccc(COC)c2OC)c1,7.586000000000008,0.7420880017932135,2.257263796642473,316.39700000000005,3.8014000000000028,0.0,8.728724666960787
31,10,CC(C)(C)c1ccc(-c2cc(Cc3cc(CC(N)=O)ccn3)ccn2)cc1,7.587100000000004,0.7467504056198662,2.3197304152793166,359.47299999999996,4.059700000000002,0.0,8.728502161282005
63,6,COCc1ccc(Cc2ccc(OC)cc2)cc1-c1ccccn1,7.591700000000011,0.6704121399149667,1.9903864303636443,319.404,4.494400000000004,0.0,8.72779638624464
62,19,COCc1cc(Cc2ccc(OC)cc2)cc(CC(OC)OC)c1,7.627000000000013,0.6584987772648521,2.2852766953927333,330.4240000000001,3.5938000000000025,0.0,8.727721719093164
85,24,NC(=O)Cc1csc(-c2ccc(-c3ccc(C=O)cc3)cc2)n1,7.569600000000006,0.7323707172359241,2.083616696050756,322.389,3.317400000000001,0.0,8.727423689012891
41,5,CCc1ccc(Cc2ccc(C(=O)C3CCN(C(=O)[O-])CC3)o2)cc1,7.595600000000001,0.7844915604234074,2.6149632621788097,340.39900000000006,2.6708000000000007,0.0,8.726349453993823
41,19,NC(=O)Cc1ccc(-c2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,7.577300000000004,0.7136024996630356,2.0816737713879103,351.431,2.5327,0.0,8.725933872692732
2,8,N#Cc1ccc(Cc2ccc(C(=O)COCC(N)=O)cc2)cc1,7.563300000000005,0.7896535519900968,2.0574872285951358,308.33699999999993,1.8336799999999998,0.0,8.725539665310922
94,4,COc1ccc(CC(=O)c2ccc(-c3ccc(F)c(F)c3)nc2)cc1,7.59680000000001,0.6443383836850265,1.9409032405103375,339.341,4.460800000000003,0.0,8.724878867791489
89,3,CCN(C1CCOCC1)C1CN(CCc2ccccc2Cl)C1,7.572800000000009,0.8002805417200606,2.485734346197747,322.88,3.0676000000000014,0.0,8.724366836240264
16,4,Cc1nnc(S(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)s1,7.486400000000003,0.931216453605686,2.2816857256953273,325.415,2.2738200000000006,0.0,8.723839654233313
6,7,CCCc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,7.538300000000006,0.8222211693311551,2.0757121287430635,310.397,2.3617,0.0,8.723564890907564
31,11,CC(C)(C)c1ccc(-c2cc(Cc3nc(CC(N)=O)cs3)ccn2)cc1,7.589700000000004,0.7392576145830476,2.358783335617508,365.50199999999995,4.121200000000003,0.0,8.723450473729777
5,8,CS(=O)(=O)CCc1csc(-c2ccc(CCC(N)=O)cc2)n1,7.529800000000002,0.8335041776680112,2.242130671184235,338.45400000000006,1.8151,0.0,8.722339021715584
50,6,CCc1ccc([C@@H]2CCS(=O)(=O)C2)cc1-c1ccc(F)c(F)c1,7.580700000000008,0.8456626066774071,2.817396930431654,336.40299999999996,4.096300000000004,0.0,8.721791610295547
1,0,Cc1cccc(Cl)c1NC(=O)N1CCCN(C2CCSCC2)CC1,7.533500000000006,0.8548512934943298,2.392654208672294,367.94600000000025,4.083620000000003,0.0,8.72166022587994
2,14,NC(=O)Cc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,7.596700000000006,0.6773624300725871,2.1426688189808782,359.429,2.3950000000000005,0.0,8.72111433313821
18,2,CN(C)C(=O)c1cccc(-c2ccc(N)cc2Br)c1N,7.5345000000000075,0.829557898259058,2.281772205647849,334.21700000000004,2.9823000000000004,0.0,8.72110172856475
39,11,CCCc1ccc(-c2ccc(CC[C@](C)(O)C(=O)[O-])cc2)cc1,7.582900000000002,0.8550506790922255,2.7483868342778077,311.40099999999995,2.7396000000000003,0.0,8.720906909615032
50,7,CCCc1ccc(-c2ccc(F)c(F)c2)cc1[C@@H]1CCS(=O)(=O)C1,7.597500000000009,0.814277698649765,2.847931282486874,350.4300000000001,4.486400000000004,0.0,8.719845721076204
3,3,CCC(C)(C)c1ccc(C(=O)NC(=O)N(C)N2CCO[C@H](C)C2)cc1,7.584200000000009,0.9096912764618712,3.1936513659195302,347.4590000000001,2.791500000000001,0.0,8.719680501638992
60,27,COCc1cc(Cc2cc(Cc3cccc(C)c3)ccn2)ccn1,7.604700000000008,0.6857636016916552,2.2808055512427643,318.42,4.113020000000003,0.0,8.719002090341077
41,14,NC(=O)Cc1ccc(-c2ccc(Cc3nc(CC(N)=O)cs3)cc2)cc1,7.599900000000004,0.6725521497213833,2.1736116100457803,365.45799999999997,2.4565,0.0,8.718814913856118
93,8,COCc1ccc(Cc2ccc(C(=O)N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1,7.631900000000006,0.5709923512785856,1.9879531101754484,442.5590000000002,4.330420000000004,0.0,8.718600864621754
73,11,NC(=O)CCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,7.555600000000004,0.7689132732947446,2.2045938286507756,317.41399999999993,1.3739999999999994,0.0,8.718260668608979
35,3,CCc1ccc(C(=O)N2CCN([C@H](C)CC(=O)Nc3cccc(C)c3)CC2)cc1C,7.584300000000009,0.7862547440233777,2.5989496311300773,407.55800000000016,4.040940000000003,0.0,8.71753240889869
2,6,COc1ccc(CC(=O)c2ccc(C(=O)NC[C@@H](C)N3CCOCC3)cc2)cc1,7.617500000000007,0.6949185972918274,2.4778336087519843,396.4870000000002,2.5711000000000004,0.0,8.717175937770723
91,7,COCc1cccc(Cc2ccc(C3CC[NH+](C)CC3)cc2)c1,7.590200000000007,0.8964253705821704,3.034484434282674,310.461,2.815900000000002,0.0,8.716930330480341
7,10,CCCCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,7.579300000000009,0.8131408468716683,2.093561312739862,302.4429999999999,3.298700000000001,0.0,8.716726524800132
74,4,Cc1ccc(C(=O)N[C@H]2CCN(C)C2=O)cc1-c1cncnc1,7.549000000000004,0.9299322657928146,2.804720477029287,310.35699999999997,1.41252,0.0,8.71506846163091
62,5,CCCN(Cc1ccc(OC)cc1)C(=O)N1CCN(c2ccccc2)CC1,7.519400000000003,0.7780226210988876,1.9357928257433468,367.49300000000005,3.849400000000003,0.0,8.714832027975113
40,7,COCc1ccc(Cc2ccc(-c3ccccn3)cc2OC)cc1,7.5692000000000075,0.6704121399149667,1.8952791776163913,319.4040000000001,4.494400000000003,0.0,8.714807111519361
62,10,COCCN(COC)Cc1ccc(Cc2ccc(COC)cc2)cc1,7.639500000000011,0.5846591952293336,2.173751236176642,343.4670000000001,3.4761000000000024,0.0,8.714454473997012
10,9,O=COc1ccc(OCc2ccc(Cc3ccccn3)cc2)c(F)c1,7.625800000000009,0.6131250709504872,2.1877003404969795,337.35,3.9257000000000026,0.0,8.713592501425554
2,19,NC(=O)Cc1ccnc(-c2ccnc(-c3ccc(C=O)cc3)c2)c1,7.574000000000004,0.7329783476166323,2.254949191949885,317.348,2.650900000000001,0.0,8.71358862264068
7,18,NC(=O)Cc1ccc(Cc2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,7.591200000000004,0.6725521497213832,2.1418403002744704,365.458,2.4565,0.0,8.71329204483325
73,19,NC(=O)Cc1ccc(Cc2ccc(-c3cc(CC(N)=O)ccn3)cc2)cc1,7.5853000000000055,0.677362430072587,2.107217270529331,359.42900000000003,2.3950000000000005,0.0,8.713259487983366
95,9,COCc1ccc(Cc2ccc(CC[C@H]3CCOC3)cc2)cc1,7.59570000000001,0.7547518336376462,2.4261197669701158,310.437,4.392900000000004,0.0,8.71233999678902
42,7,Cn1nccc1COc1c(Cl)cc(CC(N)=O)cc1Cl,7.5053000000000045,0.9206191004359079,2.4697432079788495,314.172,2.3337000000000003,0.0,8.711865133680258
83,19,NC(=O)CCc1ccc(Cc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,7.604300000000006,0.5910238398575833,1.882281841054727,386.4950000000001,3.313900000000001,0.0,8.711583735823325
65,15,COCc1ccc(Cc2ccc(C(=O)c3ccccn3)cc2)cc1,7.57580000000001,0.6438818159891249,1.8608912655284797,317.38800000000003,4.049800000000003,0.0,8.710288203160575
64,9,CCc1c(-c2[nH]cc(C)c(=O)c2C)cccc1S(=O)(=O)C(C)C,7.527200000000002,0.9322109952020764,2.8372386380431927,333.4530000000001,3.403240000000002,0.0,8.709581633796722
83,12,NC(=O)CCCc1ccc(Cc2nc(CC(N)=O)cs2)cc1,7.544800000000001,0.7726704365704022,2.2081826623976752,317.41399999999993,1.5696999999999999,0.0,8.708980366872115
65,9,O=C([O-])c1ccccc1Cc1ccc(CC(=O)C2CCCCC2)cc1,7.537000000000003,0.8134199314554403,2.349966620792028,335.4230000000001,3.3328000000000024,0.0,8.70871330364852
84,5,COCc1ccc(Cc2ccc(C(=O)N3CCN([N+]4=CCCC4)CC3)cc2)cc1,7.630800000000005,0.7093646554495465,2.782292432833442,392.5230000000002,2.973700000000002,0.0,8.707253084441433
65,3,COc1ccc(CC(=O)N2CCN(CCc3nc(C4CCCCC4)cs3)CC2)cc1,7.607500000000005,0.6665687887700064,2.3398511306402874,427.61400000000026,4.128800000000004,0.0,8.70679928132098
10,3,CC(=O)C1(NCN2CCN(C(=O)OC(C)C)CC2)CCCCC1,7.559300000000012,0.8374177602489752,2.716367176819988,325.45300000000015,1.9879999999999995,0.0,8.7063721624425
3,5,CCCS(=O)(=O)C(=O)N(C)C(=O)c1cccc(Cc2ccc(C)cc2)c1,7.554300000000007,0.8026901526780286,2.506178568553585,373.4740000000001,3.6026200000000026,0.0,8.705027219483663
71,7,CCCc1ccc([C@@H]2CCS(=O)(=O)C2)cc1-c1ccncc1,7.562200000000007,0.8657692043680533,2.8611824720621595,315.43799999999993,3.603200000000003,0.0,8.70481263682827
73,6,CC(C)(C)c1ccc(CCCc2nc(CC(N)=O)cs2)cc1,7.484400000000003,0.8842216082509399,2.1961069637441337,316.4699999999999,3.6437000000000017,0.0,8.704411030653436
2,11,COc1ccc(Cc2cc(C(=O)Cc3ccc(CC(N)=O)cc3)ccn2)cc1,7.608800000000007,0.6142556522337003,2.117826006201124,374.44,3.1342000000000008,0.0,8.704145225496745
83,25,NC(=O)Cc1ccc(CCCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,7.617400000000006,0.5455922130581462,1.8742474596458845,400.5220000000001,3.508300000000002,0.0,8.70277136056449
83,15,NC(=O)CCc1ccc(-c2ccc(CC(N)=O)cc2)cc1CC(N)=O,7.594800000000004,0.6582124336880412,2.2127937110930294,339.3950000000001,0.8270999999999997,0.0,8.70262684573472
97,12,COCc1ccc(Cc2ccc(OC)c(OC)c2)c(OC)c1,7.552900000000009,0.7847780421267898,1.8241975507351427,302.37000000000006,3.449600000000002,0.0,8.70259860725841
17,8,CCCCc1ccc(-c2cc(COCC(N)=O)ccn2)cc1,7.58780000000001,0.8141169358543516,2.039677203340604,298.38599999999997,3.0931000000000006,0.0,8.701689787239328
88,7,COCc1ccc(Cc2ccc(OC)c(F)c2)cc1N1CC[NH+](C)CC1,7.59480000000001,0.8533610192498083,3.2027457056798765,359.4650000000002,1.9062,0.0,8.701205939056926
76,0,Cc1cccc(CN(c2ccc(F)c(F)c2)C2CN([NH+](C)C)C2)c1,7.561400000000007,0.8983354770767278,3.103171964829178,332.41800000000006,2.0235199999999995,0.0,8.700250542055453
95,16,COCc1ccc(Cc2ccc(Cc3nc(OC)cs3)cc2)cc1,7.6034000000000095,0.635861344818333,2.2159323644295785,339.46,4.479700000000004,0.0,8.699737435966217
97,10,COCc1ccc(Cc2ccc(OC)c(OC)c2)cc1-c1ccccn1,7.596200000000009,0.6294797055892905,2.0863611817713537,349.43000000000006,4.5030000000000046,0.0030000000000045546,8.699303734617516
40,8,COCc1ccc(Cc2ccc(Cc3ccccn3)cc2)cc1,7.598600000000007,0.6727136968814232,1.82097280464804,303.40500000000003,4.409600000000004,0.0,8.699270131106182
23,5,COc1ccc(CN(CCc2nccn2C)CC(F)(F)F)cc1,7.541400000000007,0.7829741873705385,2.340705878743064,327.34999999999997,3.035700000000001,0.0,8.69881650581097
44,14,CCc1ccc(Cc2cc(CC(N)=O)ccn2)cc1-c1ccccn1,7.557000000000003,0.7531036649029584,2.349628159253566,331.419,3.324600000000001,0.0,8.698589016526125
50,3,O=C(c1ccc([C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1,7.556200000000008,0.8094992381202017,2.6245611131239617,336.359,3.097900000000002,0.0,8.698493507747713
99,9,CCc1ccc(Cc2ccccn2)cc1CCc1ccc(CC(N)=O)cc1,7.586400000000008,0.6603797070461395,2.1814182695303295,358.4850000000001,4.047800000000002,0.0,8.698448026570045
36,13,NC(=O)Cc1cc(Cc2cc(C=O)ccn2)ccc1-c1ccccn1,7.597300000000003,0.7034471281026355,2.5089550823304876,331.37500000000006,2.574700000000001,0.0,8.698128055818273
3,2,CC1CCC(NC(=O)N(C)C(=O)Oc2cccc3[nH]ccc23)CC1,7.5157000000000025,0.8776036928218202,2.564661537021692,329.4000000000001,3.8868000000000027,0.0,8.698035692708743
65,10,O=C([O-])c1ccc(Cc2ccc(CC(=O)C3CCCCC3)cc2)cc1,7.521700000000002,0.8134199314554404,2.304357005407411,335.423,3.3328000000000024,0.0,8.697974265186982
91,6,COCc1ccc(Cc2ccc(OC)cc2)c(C2CC[NH+](C)CC2)c1,7.572300000000009,0.8737970426966492,3.121505082330488,340.48700000000014,2.8245000000000013,0.0,8.697048013115285
86,6,COC(=O)c1ccc(Cc2nc(C[C@@H]3CCCN(C(=O)OC)C3)cs2)cc1,7.610000000000009,0.7330213970541796,2.7999710906994384,388.4890000000001,3.541400000000003,0.0,8.696513589457155
29,15,CCCc1cc(-c2ccc(CC(N)=O)cc2CC(N)=O)ccn1,7.540300000000002,0.8145486458612581,2.363820301819988,311.38499999999993,1.7567,0.0,8.696458271571098
62,7,CCCc1ccc(CN(OC)C(=O)c2ccc(OC)cc2)cc1,7.540800000000008,0.7288030425516817,2.010755394275609,313.397,3.8515000000000033,0.0,8.695443968300701
35,1,CCS(=O)(=O)[C@H](C)C(=O)Nc1ccc(Cc2ccon2)cc1,7.548900000000006,0.8786609330244343,2.9404791393293177,322.386,2.0271,0.0,8.694182552579292
23,10,CCCc1c(Cc2ccc(OC)c(OC)c2)cccc1OC,7.5728000000000115,0.7645808105128725,1.8709908509832829,300.398,4.255700000000004,0.0,8.6940222153078
76,3,COc1ccc(Cc2cc(C(CC(N)=O)CC(N)=O)ccn2)cc1F,7.565200000000004,0.7580817839668424,2.504778995373968,345.37399999999997,1.6544999999999999,0.0,8.693762992446029
83,26,NC(=O)CCc1ccc(Cc2ccc(CCc3ccc(CC(N)=O)cc3)cc2)cc1,7.611500000000006,0.5455922130581462,1.9066947366935754,400.5220000000001,3.508300000000002,0.0,8.693626632859722
89,6,CCN(c1ccc(C)cc1)c1nc(CCS(C)(=O)=O)cs1,7.530300000000008,0.8186100813115232,2.4631987928459615,324.471,3.196620000000002,0.0,8.693285161371174
86,14,COCc1ccc(Cc2ccc(CCC3CC[NH+](OC)CC3)cc2)cc1,7.602500000000003,0.7865945438727302,3.0316116756984774,354.5140000000001,3.2127000000000017,0.0,8.692636104366521
86,2,COc1ccc(CNC(=O)[C@H]2CCCN(C(=O)N3CCN(C(=O)c4ccccc4C)CC3)C2)cc1,7.595400000000004,0.7165682655727883,2.6135217490933016,478.5930000000003,2.9098200000000007,0.0,8.692331957877068
65,7,O=C([O-])c1ccccc1-c1ccc(CCC(=O)C2CCCCC2)cc1,7.519700000000003,0.8066227904085596,2.3073781592535667,335.4230000000001,3.799100000000003,0.0,8.692273579278925
36,4,COc1cc(C(C)C)c(N2CCN(C(=O)[C@@H]3CCCc4ccccc43)CC2)cn1,7.592900000000011,0.7881706238216554,2.9524597440624554,393.5310000000001,3.982300000000003,0.0,8.691739337504593
24,8,CC(C)(C)c1cc(CC[C@H](N)Cc2cccnc2Cl)ccn1,7.567000000000007,0.8500177992479842,2.995493767324275,317.864,3.930100000000002,0.0,8.691547439892364
62,23,COCc1cc(Cc2cc(Cc3ccc(OC)cc3)ccn2)ccn1,7.584300000000008,0.6588733890081826,2.2240019211081474,334.419,3.813200000000003,0.0,8.691336502393284
13,9,Cc1ccc(/C=C\c2ccc(/C=C\c3c[nH]c(=O)[nH]c3=O)cc2)cc1F,7.58780000000001,0.7034575239846734,2.4822442503784217,348.37700000000007,3.8515200000000025,0.0,8.691304336954506
93,6,COCc1ccc(CN2CCN(C(=O)c3c(C)n[nH]c3N(C)C3CCCCC3)CC2)cc1,7.596600000000007,0.7142817004660671,2.6270714413925926,439.6040000000003,3.591420000000002,0.0,8.69103370609378
6,24,NC(=O)Cc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,7.568600000000006,0.6824569725376011,2.187976859934075,325.368,0.4369999999999997,0.0,8.6910308002754
63,11,COCc1cccc(Cc2cccc(OC)c2COC)c1OC,7.549800000000006,0.7456607805751801,2.2916022581809354,316.39700000000005,3.5874000000000024,0.0,8.690877210197922
93,21,COCCCc1ccccc1Cc1ccccc1C(=O)N(C)C,7.541300000000006,0.731805225670205,2.0185518439797505,311.42500000000007,3.558200000000002,0.0,8.690748910353987
46,3,COc1ccc(CC(=O)N(C)C2CC[NH+](c3ccccc3)CC2)cc1,7.557300000000009,0.9048884006939912,3.1977243130997195,339.45900000000006,2.0751,0.0,8.689971769037033
37,14,NC(=O)Cc1ccc(/C=C\C=C/c2cc(CC(N)=O)ccn2)cc1,7.564000000000005,0.7613629749457508,2.5485633469764437,321.38,1.8638,0.0,8.689825152775237
1,1,Cc1cccc(Cl)c1NC(=O)N1CCCN(CC2CC[NH+](C)CC2)CC1,7.585900000000006,0.8440010391576186,3.180956724390896,379.95600000000024,2.1127199999999995,0.0,8.689804847139726
36,0,CN(C)C(=O)CCOc1cc(-c2cc(F)c(F)c(F)c2)nn1C,7.556400000000008,0.7922707911051141,2.6318767456785483,327.306,2.3615000000000004,0.0,8.68934772098471
0,1,CC(=O)N1CCCN(CC(=O)Nc2cccc(C)c2)[C@@H]1c1ccccc1C#N,7.533200000000009,0.8897369551225862,2.8913221053580695,376.46000000000015,3.058200000000001,0.0,8.688936267025495
12,8,COCc1ccc(-c2cc(CCc3ccc(CC(N)=O)o3)ccn2)cc1,7.5903000000000045,0.6759741933169682,2.3979568740790445,350.418,3.301000000000001,0.0,8.688491409250584
23,16,COCc1ccc(Cc2cccc(OC)c2OC)cc1OC,7.552500000000008,0.7847780421267898,1.9624938286507767,302.37000000000006,3.449600000000003,0.0,8.688368979466846
5,13,CC(C)(C)Cc1ccc(Cc2cc(CC(N)=O)ccn2)cc1CC(N)=O,7.550100000000002,0.7987595459536585,2.6150405403845713,353.46600000000007,2.3165999999999998,0.0,8.687975718938375
83,4,C[NH+]1CCC(CC(=O)N2CCN(CCC3CCCCC3)CC2)CC1,7.598800000000008,0.8222413586139257,3.2215864303636446,336.54400000000015,1.4158000000000008,0.0,8.687762036270605
10,10,COCc1ccc(Cc2ccc(-c3cc(C=O)ccn3)cc2F)cc1,7.594600000000006,0.6253492344919871,2.1957377746381805,335.37800000000004,4.437400000000004,0.0,8.687700839782181
62,2,COc1ccc(CC(=O)N2CCN(C(=O)Nc3ccc(N4CCN(c5ccccc5)CC4)cc3)CC2)cc1,7.631400000000002,0.5409411241851863,2.1418457381965954,513.6420000000004,3.9406000000000034,0.0,8.687685988272936
17,12,NC(=O)Cc1ccc(Cc2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,7.590600000000004,0.6336951557496701,2.201025813893432,373.456,2.3187999999999995,0.0,8.687344996485496
37,25,C#CCc1ccnc(-c2ccnc(-c3ccnc(CC(N)=O)c3)c2)c1,7.592700000000005,0.7292612154539522,2.7017435438689503,328.37500000000006,2.4091000000000005,0.0,8.687156253340087
39,15,CCCc1ccc(-c2ccc(CCC[C@](C)(O)C(=O)[O-])cc2)cc1,7.557400000000002,0.8109515322982642,2.762442648732568,325.428,3.1297000000000015,0.0,8.686631501275876
36,2,COc1nccc(C(=O)N2C[C@H](Nc3cc(F)ccc3F)C[C@H]2C)c1OC,7.584800000000006,0.8676172690881402,3.3200907760652463,377.39100000000013,3.092100000000001,0.0,8.686599556937551
10,4,CC(=O)N1CC[C@H](C(=O)NCc2ccc(OC(C)C)cc2)C1,7.5143000000000075,0.9044162929947807,2.3246476134781204,304.39000000000004,1.9583999999999997,0.0,8.68647742869546
77,49,NC(=O)Cc1ccnc(-c2cc(-c3cc(C=O)ccn3)ccn2)c1,7.575300000000004,0.7258112388152876,2.517245513020118,318.336,2.0458999999999996,0.0,8.685927442213037
42,6,C[C@H]1CCCCN1C(=O)c1cnc(OCc2ccnn2C)c(Cl)c1,7.560300000000005,0.8515862374058518,3.0018465083935393,348.83400000000006,3.062100000000002,0.0,8.685908467863577
63,5,COCc1ccc(Cc2ccc(OC)cc2)c(-c2cc(OC)ccn2)c1,7.584200000000006,0.6294797055892905,2.10466948946366,349.43000000000006,4.5030000000000046,0.0030000000000045546,8.685472903848282
2,3,COc1ccc(C(=O)SCC(=O)Nc2csc(C)n2)cc1,7.461000000000004,0.9163419060888769,2.337487166716395,322.41100000000006,2.972220000000001,0.0,8.685422236372803
92,7,COCCC(=O)N1CCN(C(=O)C2CCN(c3nc(C4CCCCC4)cs3)CC2)CC1,7.606500000000006,0.6690303324248044,2.5604283189870127,448.6330000000004,3.1145000000000014,0.0,8.684972334313706
61,20,Cc1cccc(Cc2ccc(C[C@@H]3CCN(C)C3=O)cc2F)c1,7.547700000000005,0.8419975897111515,2.692506985905027,311.4,3.745720000000003,0.0,8.684764960462998
83,18,NC(=O)CCc1ccc(CCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,7.602200000000005,0.5455922130581462,1.9066947366935754,400.5220000000001,3.508300000000002,0.0,8.68432663285972
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41,8,CCc1ccc(Cc2ccc(-c3nc(C(=O)[O-])cs3)o2)cc1,7.593300000000004,0.7262957685607649,2.6322354450988446,312.37,2.9198000000000013,0.0,8.68164848160455
49,3,CCN(Cc1ccccc1)c1ncccc1-c1ccc(CC[NH3+])cc1,7.577100000000005,0.718790482880296,2.5552910675781177,332.4710000000001,3.5595000000000008,0.0,8.680966134682341
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31,7,C[C@H](CCC[NH3+])c1csc(Cc2ccc(C(C)(C)C)cc2)n1,7.596700000000004,0.8537175727170864,3.420107638698801,317.52200000000005,4.157000000000004,0.0,8.68032067949093
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36,14,NC(=O)Cc1ccc(Cc2ccnc(-c3ccccn3)c2)cc1,7.542800000000002,0.7876871208509096,2.059607740826877,303.365,2.762200000000001,0.0,8.676841789127817
80,10,Cc1ccc(CN(Cc2ccc(C)cc2)CC(C)(C)O)cc1,7.5348000000000095,0.8683013469779669,1.9544302928740205,297.442,4.076540000000003,0.0,8.67674250238496
70,2,CCO[C@H](c1cccc(F)c1)c1cc2cc(C)c(C)cc2[nH]c1=O,7.574900000000014,0.7718275959900427,2.843304187194107,325.38300000000004,4.409940000000003,0.0,8.676483379275624
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13,5,Cc1ccc(/C=C\c2nccnc2CS(=O)(=O)C(C)C)cc1C,7.526100000000005,0.8404160319000578,2.708058454292514,330.4530000000001,3.5870400000000027,0.0,8.675502170520783
24,7,CC(C)(C)CCc1cc([C@@H](N)Cc2cccnc2Cl)ccn1,7.566400000000007,0.8339467127740847,3.0809949022549183,317.864,4.351200000000003,0.0,8.674361783162349


path: data/step3a_top200.csv
content: restart,step,smiles,pIC50,QED,SA,MW,LogP,LogP_Penalty,Reward
65,2,O=C([O-])Nc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1,7.624100000000004,0.9125577540115644,2.116560851561257,338.38700000000006,1.333099999999999,0.0,8.868722791849661
92,4,COCc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,7.56830000000001,0.8602466628117768,1.6831262361766406,338.40700000000004,2.4312000000000005,0.0,8.830110707788233
83,3,CN(C(=O)NCC1CCN(C2CCCCC2)CC1)c1ccccc1,7.576800000000012,0.9097906940599233,2.1791114853087006,329.48799999999994,3.877100000000002,0.0,8.813784198499103
84,3,COCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,7.553800000000012,0.8703710270441913,1.6438015410564972,310.39700000000005,2.7954000000000008,0.0,8.806330878532746
57,8,CC(C)(C)c1ccc(CCCC2CCN(CC(N)=O)CC2)cc1,7.575000000000006,0.8728037983204814,2.036060205666141,316.48900000000003,3.504100000000001,0.0,8.80533349105581
83,87,NC(=O)Cc1ccc(-c2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,7.5922000000000045,0.7198180512365173,1.6156016992376117,344.414,3.076200000000001,0.0,8.790548855694503
41,2,COc1ccc(CC2CCN(C(=O)c3c(NC(C)=O)sc4c3CCC4)CC2)cc1,7.617300000000008,0.7966027597978272,2.257344624950326,412.5550000000003,4.298700000000004,0.0,8.789866917403888
84,2,COCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,7.548300000000011,0.8681648101470093,1.812635754604143,311.38500000000005,2.1904000000000003,0.0,8.78638480843557
83,11,NC(=O)Cc1csc(CCc2ccc(CC3CCCCC3)cc2)n1,7.596200000000006,0.8240962002712514,2.2242459908032064,342.5080000000001,4.0789000000000035,0.0,8.785823501055312
23,2,COc1ccc(CN(C)C(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1,7.549200000000009,0.9250191385618103,2.271442664748072,340.3790000000002,2.1747000000000005,0.0,8.784565302806106
49,11,CC(C)(C)c1ccc(Cc2cc(CCCC(N)=O)ccn2)cc1,7.567900000000009,0.8824987477291736,2.124930878743063,310.4409999999999,3.7779000000000016,0.0,8.77854736311954
60,2,COc1cccc(CN2CCN(C(=O)c3c(C)n[nH]c3C3CCCCC3)CC2)c1,7.588100000000008,0.8364909075203448,2.351767668773972,396.53500000000025,3.732420000000003,0.0,8.771168686882785
77,2,COc1ccc(CC(=O)CCN2CCN(C3CCCCC3)CC2)cc1,7.5966000000000085,0.760657231773541,2.0617648294327005,344.49900000000014,3.1472000000000016,0.0,8.770752132943509
86,3,COC(=O)c1ccc(CN2CCN(CCc3ccc(C)cc3)CC2)cc1,7.570700000000011,0.7479648231909857,1.739959951002124,352.47800000000007,3.1419200000000016,0.0,8.770686416495291
43,2,COCc1ccc(OC)c(C(=O)N2CCN(c3ccccc3)CC2)c1,7.5338000000000065,0.8393225038231562,1.8332012361766417,340.42300000000006,2.804000000000001,0.0,8.770141128293922
93,3,COc1cccc(C(=O)CN2CCN(CC3CCCCC3)CC2)c1,7.589200000000011,0.7506087922847572,1.9498488479460612,330.47200000000015,3.075800000000002,0.0,8.769519511347783
2,1,CCCCNc1nc2ccc(N3CCN(C(C)=O)CC3)cc2c(=O)o1,7.587700000000007,0.8367531579379299,2.379276371604595,344.41500000000013,2.0685,0.0,8.768148941808512
94,2,COCc1ccc(C(=O)c2ccc(N3CCCCC3)nc2)cc1,7.581900000000012,0.7933654248920186,1.928482597313673,310.39699999999993,3.4493000000000027,0.0,8.76745997183094
43,6,CCN(Cc1ccc(-c2ccccn2)cc1)C(=O)C(C)(C)OC,7.589600000000011,0.8193438369774834,2.233056359512295,312.41300000000007,3.522100000000002,0.0,8.764519784147225
84,4,COCc1ccc(CCN2CCN(C(=O)C3(OC)CCCCC3)CC2)cc1,7.635600000000008,0.7359856256424561,2.3987460801812155,374.52500000000026,2.8690000000000007,0.0,8.763718204803114
71,1,O=C(Nc1cc(F)ccc1Cl)c1ccc(-c2cncnc2)cc1,7.558400000000007,0.7844706749215086,1.8806173953514573,327.746,4.188400000000002,0.0,8.762573597925616
49,10,CC(C)(C)c1ccc(CCc2nc(CCC(N)=O)cs2)cc1,7.543300000000006,0.8842216082509399,2.216883004097223,316.4699999999999,3.6437000000000017,0.0,8.76123342661813
60,3,COc1cccc(Cc2ccc(CC(=O)C(C)(C)N3CCOCC3)cc2)c1,7.616900000000006,0.7506997194137011,2.3158374503495107,367.48900000000015,3.5084000000000026,0.0,8.760666114671906
16,3,Cc1nonc1S(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,7.578300000000006,0.8320139688385594,2.34627377138791,363.43900000000025,2.617120000000001,0.0,8.759679607280495
73,8,CC(C)(C)c1ccc(CCCc2cc(CCCC(N)=O)ccn2)cc1,7.585500000000009,0.7771452600368048,2.168340247165654,338.49499999999995,4.362400000000003,0.0,8.757238605301847
41,1,COc1ccc(C(=O)N2CCC(C(=O)Nc3sc4c(c3C(C)=O)CCC4)CC2)cc1,7.610300000000008,0.7351000939000167,2.21999258477439,426.53800000000035,3.938900000000004,0.0,8.755850788472577
83,9,NC(=O)CN(CCc1ccc(CC2CCCCC2)cc1)C1CCCCC1,7.599800000000009,0.7467013261466664,2.214373416589167,356.55400000000014,4.471900000000004,0.0,8.751713321414424
73,5,Cc1ccc(N(CCC(C)(C)C)Cc2ccc(CC(N)=O)cc2)cc1,7.561800000000008,0.8096435493774401,2.150295383333832,338.49500000000006,4.465620000000003,0.0,8.751592236355345
2,15,NC(=O)Cc1ccc(-c2ccc(-c3cc(C=O)ccn3)cc2)cc1,7.589300000000003,0.7342894119924613,2.043396014692359,316.36,3.2559000000000022,0.0,8.749458692465732
6,1,CC[C@H]([NH3+])c1ccc(-c2cccc(C(=O)N3CCC[C@H](C)C3)c2)cc1,7.614000000000005,0.9029890042157135,3.164640145745147,337.487,3.918700000000003,0.0,8.749030487533346
93,2,COC(=O)c1cccc(CN2CCN(CC3CCCCC3)CC2)c1,7.551400000000006,0.7765028380193116,1.908611045748259,330.47200000000015,3.171100000000002,0.0,8.748790314434835
97,3,COCc1ccc(Cc2ccccn2)cc1C(=O)N1CCCCC1,7.537200000000009,0.8458701984966871,2.1256475292647448,324.4240000000002,3.4449000000000023,0.0,8.74757034632188
83,28,NC(=O)Cc1ccc(Cc2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,7.582700000000009,0.680119200920715,1.7610708889472235,358.44100000000003,3.000000000000001,0.0,8.746652511565642
83,24,NC(=O)Cc1ccc(CCCCc2ccc(CC(N)=O)cc2)cc1,7.578100000000006,0.6934989076985447,1.794579848915122,324.424,2.3076,0.0,8.745391468957767
83,20,NC(=O)CCc1ccc(Cc2ccc(CCC(N)=O)cc2)cc1,7.5484000000000036,0.7821291998590602,1.773952447233773,310.397,2.1132,0.0,8.743794874322443
75,36,COCCc1cccc(Cc2cccc(OC)c2OC)c1OC,7.586300000000007,0.7468536561667555,2.1357542108436576,316.39700000000005,3.4921000000000024,0.0,8.743558452727438
71,2,O=C(Cc1ccc(-c2cncnc2)cc1)N1CCC2(CCCCC2)C1,7.595300000000008,0.8552428723207139,2.8024484858901797,335.4510000000002,3.8689000000000027,0.0,8.742676587571346
29,2,Cc1ccc(C(=O)NC(=O)CCC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1,7.561300000000012,0.9148300748459736,2.784879148995417,342.4390000000001,2.8227200000000012,0.0,8.740227122523457
3,4,CCCS(=O)(=O)C(=O)c1cccc(CN(C)C(=O)c2ccc(C)cc2)c1,7.586900000000009,0.7792893901171167,2.3749326313921557,373.4740000000001,3.2322200000000025,0.0,8.739051431919352
97,9,COCc1cc(Cc2ccc(OC)c(OC)c2)ccc1OC,7.58870000000001,0.7847780421267898,1.8234494117773288,302.37000000000006,3.449600000000002,0.0,8.738473421154193
98,12,COCc1ccc(Cc2ccc(Cc3cc(OC)ccn3)cc2)cc1,7.613600000000011,0.6413053438422793,1.9602990760080452,333.431,4.418200000000003,0.0,8.738222764320346
23,3,COc1ccc(CCN(C)Cc2cc3c([nH]c2=O)CCCC3=O)cc1,7.5289000000000055,0.8778533478375768,2.304618300098637,340.4230000000002,2.577000000000001,0.0,8.737364843908932
5,14,CC(C)(C)CCc1ccc(/C=C\c2cc(CC(N)=O)ccn2)cc1,7.544700000000007,0.8636921563423305,2.3962468108786528,322.452,4.258500000000002,0.0,8.736921397083307
23,6,COc1ccc(CN(CC(F)(F)F)c2cccc(OC)c2O)cc1OC,7.57150000000001,0.7977296668369451,2.339650291197138,371.35500000000013,3.986900000000004,0.0,8.736399804298769
6,38,NC(=O)Cc1ccc(-c2ccc(N3C(=O)CC4(CCCCC4)C3=O)cc2)cc1,7.5952000000000055,0.8281474529054537,2.7398056155820214,376.45600000000013,3.595200000000002,0.0,8.73529316489453
93,4,COCc1ccc(C(=O)N2CCC[C@H](N(C)Cc3ccccc3C)C2)cc1,7.595100000000007,0.7777886241439987,2.4885890727174207,366.50500000000005,3.878020000000003,0.0,8.735135404800264
93,14,COCCc1ccccc1CN1CCN(C(=O)C(C)(C)OC)CC1,7.581100000000007,0.7642293515008574,2.284076432003795,334.4600000000001,1.9446999999999997,0.0,8.734807032550055
17,9,NC(=O)CCc1ccc(CCc2ccc(CC(N)=O)cc2)cc1,7.547200000000004,0.7801442554165988,1.8429740925004605,310.397,1.9174999999999995,0.0,8.734700237574543
93,16,COCCc1ccccc1CCc1ccccc1C(=O)N(C)C,7.560500000000011,0.784487413036907,2.037237761139515,311.425,3.3625000000000025,0.0,8.734421412321366
91,2,O=C(OCN1CCN(C2CCCCC2)CC1)c1cccc(Cc2ccccc2)c1,7.607500000000009,0.6847859755781236,2.160007676440726,392.543,4.342000000000004,0.0,8.733892220144998
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29,4,COc1cc(C(=O)N(CC(N)=O)c2ccc(F)c(F)c2)ccn1,7.516600000000008,0.9041125946253369,2.349133179567241,321.283,1.5005,0.0,8.733742979355952
65,19,COc1cc(Cc2ccccn2)ccc1CCCc1ccccn1,7.614500000000009,0.6529821151221303,2.0764598895804856,318.41999999999996,4.251300000000003,0.0,8.732845913222544
99,4,CCN(CCc1ccccc1)S(=O)(=O)Cc1ccc(F)cc1,7.53050000000001,0.7850503304346537,1.9122657889485435,321.417,3.220100000000002,0.0,8.731798586322483
69,2,COc1cccc(NC(=O)N2C[C@H](OC3CCCCC3)O[C@@H](C)C2)c1,7.58640000000001,0.902663676442592,3.071436435019252,348.4430000000001,3.6232000000000024,0.0,8.730588194719381
95,12,COCc1ccc(Cc2ccc(CCC(=O)C(C)(C)OC)cc2)cc1,7.608800000000009,0.6806229775078732,2.1891668405722466,340.463,4.350500000000004,0.0,8.730194804696723
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73,18,NC(=O)CCCc1ccc(Cc2cc(CC(N)=O)ccn2)cc1,7.574000000000004,0.7725631584256973,2.1578611930921774,311.38499999999993,1.5081999999999993,0.0,8.7297614387261
7,9,NC(=O)CCCc1ccc(CCCc2ccc(C=O)cc2)cc1,7.582500000000007,0.7208523235957577,1.9147607519948124,309.409,3.482400000000003,0.0,8.729265998112902
92,0,O=C(c1ccc(N2CCN(C(=O)NCc3ccccc3)CC2)nc1)c1ccccc1F,7.614100000000007,0.644582062839884,2.0749406266793216,418.47200000000015,3.483500000000003,0.0,8.728896968752018
17,10,NC(=O)CCc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,7.626300000000008,0.6349259130142562,2.1490646600472783,373.456,2.785100000000001,0.0,8.728856490502409
63,9,COCc1ccc(COC)c(-c2cccc(COC)c2OC)c1,7.586000000000008,0.7420880017932135,2.257263796642473,316.39700000000005,3.8014000000000028,0.0,8.728724666960787
31,10,CC(C)(C)c1ccc(-c2cc(Cc3cc(CC(N)=O)ccn3)ccn2)cc1,7.587100000000004,0.7467504056198662,2.3197304152793166,359.47299999999996,4.059700000000002,0.0,8.728502161282005
63,6,COCc1ccc(Cc2ccc(OC)cc2)cc1-c1ccccn1,7.591700000000011,0.6704121399149667,1.9903864303636443,319.404,4.494400000000004,0.0,8.72779638624464
62,19,COCc1cc(Cc2ccc(OC)cc2)cc(CC(OC)OC)c1,7.627000000000013,0.6584987772648521,2.2852766953927333,330.4240000000001,3.5938000000000025,0.0,8.727721719093164
85,24,NC(=O)Cc1csc(-c2ccc(-c3ccc(C=O)cc3)cc2)n1,7.569600000000006,0.7323707172359241,2.083616696050756,322.389,3.317400000000001,0.0,8.727423689012891
41,5,CCc1ccc(Cc2ccc(C(=O)C3CCN(C(=O)[O-])CC3)o2)cc1,7.595600000000001,0.7844915604234074,2.6149632621788097,340.39900000000006,2.6708000000000007,0.0,8.726349453993823
41,19,NC(=O)Cc1ccc(-c2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,7.577300000000004,0.7136024996630356,2.0816737713879103,351.431,2.5327,0.0,8.725933872692732
2,8,N#Cc1ccc(Cc2ccc(C(=O)COCC(N)=O)cc2)cc1,7.563300000000005,0.7896535519900968,2.0574872285951358,308.33699999999993,1.8336799999999998,0.0,8.725539665310922
94,4,COc1ccc(CC(=O)c2ccc(-c3ccc(F)c(F)c3)nc2)cc1,7.59680000000001,0.6443383836850265,1.9409032405103375,339.341,4.460800000000003,0.0,8.724878867791489
89,3,CCN(C1CCOCC1)C1CN(CCc2ccccc2Cl)C1,7.572800000000009,0.8002805417200606,2.485734346197747,322.88,3.0676000000000014,0.0,8.724366836240264
16,4,Cc1nnc(S(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)s1,7.486400000000003,0.931216453605686,2.2816857256953273,325.415,2.2738200000000006,0.0,8.723839654233313
6,7,CCCc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,7.538300000000006,0.8222211693311551,2.0757121287430635,310.397,2.3617,0.0,8.723564890907564
31,11,CC(C)(C)c1ccc(-c2cc(Cc3nc(CC(N)=O)cs3)ccn2)cc1,7.589700000000004,0.7392576145830476,2.358783335617508,365.50199999999995,4.121200000000003,0.0,8.723450473729777
5,8,CS(=O)(=O)CCc1csc(-c2ccc(CCC(N)=O)cc2)n1,7.529800000000002,0.8335041776680112,2.242130671184235,338.45400000000006,1.8151,0.0,8.722339021715584
50,6,CCc1ccc([C@@H]2CCS(=O)(=O)C2)cc1-c1ccc(F)c(F)c1,7.580700000000008,0.8456626066774071,2.817396930431654,336.40299999999996,4.096300000000004,0.0,8.721791610295547
1,0,Cc1cccc(Cl)c1NC(=O)N1CCCN(C2CCSCC2)CC1,7.533500000000006,0.8548512934943298,2.392654208672294,367.94600000000025,4.083620000000003,0.0,8.72166022587994
2,14,NC(=O)Cc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,7.596700000000006,0.6773624300725871,2.1426688189808782,359.429,2.3950000000000005,0.0,8.72111433313821
18,2,CN(C)C(=O)c1cccc(-c2ccc(N)cc2Br)c1N,7.5345000000000075,0.829557898259058,2.281772205647849,334.21700000000004,2.9823000000000004,0.0,8.72110172856475
39,11,CCCc1ccc(-c2ccc(CC[C@](C)(O)C(=O)[O-])cc2)cc1,7.582900000000002,0.8550506790922255,2.7483868342778077,311.40099999999995,2.7396000000000003,0.0,8.720906909615032
50,7,CCCc1ccc(-c2ccc(F)c(F)c2)cc1[C@@H]1CCS(=O)(=O)C1,7.597500000000009,0.814277698649765,2.847931282486874,350.4300000000001,4.486400000000004,0.0,8.719845721076204
3,3,CCC(C)(C)c1ccc(C(=O)NC(=O)N(C)N2CCO[C@H](C)C2)cc1,7.584200000000009,0.9096912764618712,3.1936513659195302,347.4590000000001,2.791500000000001,0.0,8.719680501638992
60,27,COCc1cc(Cc2cc(Cc3cccc(C)c3)ccn2)ccn1,7.604700000000008,0.6857636016916552,2.2808055512427643,318.42,4.113020000000003,0.0,8.719002090341077
41,14,NC(=O)Cc1ccc(-c2ccc(Cc3nc(CC(N)=O)cs3)cc2)cc1,7.599900000000004,0.6725521497213833,2.1736116100457803,365.45799999999997,2.4565,0.0,8.718814913856118
93,8,COCc1ccc(Cc2ccc(C(=O)N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1,7.631900000000006,0.5709923512785856,1.9879531101754484,442.5590000000002,4.330420000000004,0.0,8.718600864621754
73,11,NC(=O)CCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,7.555600000000004,0.7689132732947446,2.2045938286507756,317.41399999999993,1.3739999999999994,0.0,8.718260668608979
35,3,CCc1ccc(C(=O)N2CCN([C@H](C)CC(=O)Nc3cccc(C)c3)CC2)cc1C,7.584300000000009,0.7862547440233777,2.5989496311300773,407.55800000000016,4.040940000000003,0.0,8.71753240889869
2,6,COc1ccc(CC(=O)c2ccc(C(=O)NC[C@@H](C)N3CCOCC3)cc2)cc1,7.617500000000007,0.6949185972918274,2.4778336087519843,396.4870000000002,2.5711000000000004,0.0,8.717175937770723
91,7,COCc1cccc(Cc2ccc(C3CC[NH+](C)CC3)cc2)c1,7.590200000000007,0.8964253705821704,3.034484434282674,310.461,2.815900000000002,0.0,8.716930330480341
7,10,CCCCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,7.579300000000009,0.8131408468716683,2.093561312739862,302.4429999999999,3.298700000000001,0.0,8.716726524800132
74,4,Cc1ccc(C(=O)N[C@H]2CCN(C)C2=O)cc1-c1cncnc1,7.549000000000004,0.9299322657928146,2.804720477029287,310.35699999999997,1.41252,0.0,8.71506846163091
62,5,CCCN(Cc1ccc(OC)cc1)C(=O)N1CCN(c2ccccc2)CC1,7.519400000000003,0.7780226210988876,1.9357928257433468,367.49300000000005,3.849400000000003,0.0,8.714832027975113
40,7,COCc1ccc(Cc2ccc(-c3ccccn3)cc2OC)cc1,7.5692000000000075,0.6704121399149667,1.8952791776163913,319.4040000000001,4.494400000000003,0.0,8.714807111519361
62,10,COCCN(COC)Cc1ccc(Cc2ccc(COC)cc2)cc1,7.639500000000011,0.5846591952293336,2.173751236176642,343.4670000000001,3.4761000000000024,0.0,8.714454473997012
10,9,O=COc1ccc(OCc2ccc(Cc3ccccn3)cc2)c(F)c1,7.625800000000009,0.6131250709504872,2.1877003404969795,337.35,3.9257000000000026,0.0,8.713592501425554
2,19,NC(=O)Cc1ccnc(-c2ccnc(-c3ccc(C=O)cc3)c2)c1,7.574000000000004,0.7329783476166323,2.254949191949885,317.348,2.650900000000001,0.0,8.71358862264068
7,18,NC(=O)Cc1ccc(Cc2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,7.591200000000004,0.6725521497213832,2.1418403002744704,365.458,2.4565,0.0,8.71329204483325
73,19,NC(=O)Cc1ccc(Cc2ccc(-c3cc(CC(N)=O)ccn3)cc2)cc1,7.5853000000000055,0.677362430072587,2.107217270529331,359.42900000000003,2.3950000000000005,0.0,8.713259487983366
95,9,COCc1ccc(Cc2ccc(CC[C@H]3CCOC3)cc2)cc1,7.59570000000001,0.7547518336376462,2.4261197669701158,310.437,4.392900000000004,0.0,8.71233999678902
42,7,Cn1nccc1COc1c(Cl)cc(CC(N)=O)cc1Cl,7.5053000000000045,0.9206191004359079,2.4697432079788495,314.172,2.3337000000000003,0.0,8.711865133680258
83,19,NC(=O)CCc1ccc(Cc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,7.604300000000006,0.5910238398575833,1.882281841054727,386.4950000000001,3.313900000000001,0.0,8.711583735823325
65,15,COCc1ccc(Cc2ccc(C(=O)c3ccccn3)cc2)cc1,7.57580000000001,0.6438818159891249,1.8608912655284797,317.38800000000003,4.049800000000003,0.0,8.710288203160575
64,9,CCc1c(-c2[nH]cc(C)c(=O)c2C)cccc1S(=O)(=O)C(C)C,7.527200000000002,0.9322109952020764,2.8372386380431927,333.4530000000001,3.403240000000002,0.0,8.709581633796722
83,12,NC(=O)CCCc1ccc(Cc2nc(CC(N)=O)cs2)cc1,7.544800000000001,0.7726704365704022,2.2081826623976752,317.41399999999993,1.5696999999999999,0.0,8.708980366872115
65,9,O=C([O-])c1ccccc1Cc1ccc(CC(=O)C2CCCCC2)cc1,7.537000000000003,0.8134199314554403,2.349966620792028,335.4230000000001,3.3328000000000024,0.0,8.70871330364852
84,5,COCc1ccc(Cc2ccc(C(=O)N3CCN([N+]4=CCCC4)CC3)cc2)cc1,7.630800000000005,0.7093646554495465,2.782292432833442,392.5230000000002,2.973700000000002,0.0,8.707253084441433
65,3,COc1ccc(CC(=O)N2CCN(CCc3nc(C4CCCCC4)cs3)CC2)cc1,7.607500000000005,0.6665687887700064,2.3398511306402874,427.61400000000026,4.128800000000004,0.0,8.70679928132098
10,3,CC(=O)C1(NCN2CCN(C(=O)OC(C)C)CC2)CCCCC1,7.559300000000012,0.8374177602489752,2.716367176819988,325.45300000000015,1.9879999999999995,0.0,8.7063721624425
3,5,CCCS(=O)(=O)C(=O)N(C)C(=O)c1cccc(Cc2ccc(C)cc2)c1,7.554300000000007,0.8026901526780286,2.506178568553585,373.4740000000001,3.6026200000000026,0.0,8.705027219483663
71,7,CCCc1ccc([C@@H]2CCS(=O)(=O)C2)cc1-c1ccncc1,7.562200000000007,0.8657692043680533,2.8611824720621595,315.43799999999993,3.603200000000003,0.0,8.70481263682827
73,6,CC(C)(C)c1ccc(CCCc2nc(CC(N)=O)cs2)cc1,7.484400000000003,0.8842216082509399,2.1961069637441337,316.4699999999999,3.6437000000000017,0.0,8.704411030653436
2,11,COc1ccc(Cc2cc(C(=O)Cc3ccc(CC(N)=O)cc3)ccn2)cc1,7.608800000000007,0.6142556522337003,2.117826006201124,374.44,3.1342000000000008,0.0,8.704145225496745
83,25,NC(=O)Cc1ccc(CCCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,7.617400000000006,0.5455922130581462,1.8742474596458845,400.5220000000001,3.508300000000002,0.0,8.70277136056449
83,15,NC(=O)CCc1ccc(-c2ccc(CC(N)=O)cc2)cc1CC(N)=O,7.594800000000004,0.6582124336880412,2.2127937110930294,339.3950000000001,0.8270999999999997,0.0,8.70262684573472
97,12,COCc1ccc(Cc2ccc(OC)c(OC)c2)c(OC)c1,7.552900000000009,0.7847780421267898,1.8241975507351427,302.37000000000006,3.449600000000002,0.0,8.70259860725841
17,8,CCCCc1ccc(-c2cc(COCC(N)=O)ccn2)cc1,7.58780000000001,0.8141169358543516,2.039677203340604,298.38599999999997,3.0931000000000006,0.0,8.701689787239328
88,7,COCc1ccc(Cc2ccc(OC)c(F)c2)cc1N1CC[NH+](C)CC1,7.59480000000001,0.8533610192498083,3.2027457056798765,359.4650000000002,1.9062,0.0,8.701205939056926
76,0,Cc1cccc(CN(c2ccc(F)c(F)c2)C2CN([NH+](C)C)C2)c1,7.561400000000007,0.8983354770767278,3.103171964829178,332.41800000000006,2.0235199999999995,0.0,8.700250542055453
95,16,COCc1ccc(Cc2ccc(Cc3nc(OC)cs3)cc2)cc1,7.6034000000000095,0.635861344818333,2.2159323644295785,339.46,4.479700000000004,0.0,8.699737435966217
97,10,COCc1ccc(Cc2ccc(OC)c(OC)c2)cc1-c1ccccn1,7.596200000000009,0.6294797055892905,2.0863611817713537,349.43000000000006,4.5030000000000046,0.0030000000000045546,8.699303734617516
40,8,COCc1ccc(Cc2ccc(Cc3ccccn3)cc2)cc1,7.598600000000007,0.6727136968814232,1.82097280464804,303.40500000000003,4.409600000000004,0.0,8.699270131106182
23,5,COc1ccc(CN(CCc2nccn2C)CC(F)(F)F)cc1,7.541400000000007,0.7829741873705385,2.340705878743064,327.34999999999997,3.035700000000001,0.0,8.69881650581097
44,14,CCc1ccc(Cc2cc(CC(N)=O)ccn2)cc1-c1ccccn1,7.557000000000003,0.7531036649029584,2.349628159253566,331.419,3.324600000000001,0.0,8.698589016526125
50,3,O=C(c1ccc([C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1,7.556200000000008,0.8094992381202017,2.6245611131239617,336.359,3.097900000000002,0.0,8.698493507747713
99,9,CCc1ccc(Cc2ccccn2)cc1CCc1ccc(CC(N)=O)cc1,7.586400000000008,0.6603797070461395,2.1814182695303295,358.4850000000001,4.047800000000002,0.0,8.698448026570045
36,13,NC(=O)Cc1cc(Cc2cc(C=O)ccn2)ccc1-c1ccccn1,7.597300000000003,0.7034471281026355,2.5089550823304876,331.37500000000006,2.574700000000001,0.0,8.698128055818273
3,2,CC1CCC(NC(=O)N(C)C(=O)Oc2cccc3[nH]ccc23)CC1,7.5157000000000025,0.8776036928218202,2.564661537021692,329.4000000000001,3.8868000000000027,0.0,8.698035692708743
65,10,O=C([O-])c1ccc(Cc2ccc(CC(=O)C3CCCCC3)cc2)cc1,7.521700000000002,0.8134199314554404,2.304357005407411,335.423,3.3328000000000024,0.0,8.697974265186982
91,6,COCc1ccc(Cc2ccc(OC)cc2)c(C2CC[NH+](C)CC2)c1,7.572300000000009,0.8737970426966492,3.121505082330488,340.48700000000014,2.8245000000000013,0.0,8.697048013115285
86,6,COC(=O)c1ccc(Cc2nc(C[C@@H]3CCCN(C(=O)OC)C3)cs2)cc1,7.610000000000009,0.7330213970541796,2.7999710906994384,388.4890000000001,3.541400000000003,0.0,8.696513589457155
29,15,CCCc1cc(-c2ccc(CC(N)=O)cc2CC(N)=O)ccn1,7.540300000000002,0.8145486458612581,2.363820301819988,311.38499999999993,1.7567,0.0,8.696458271571098
62,7,CCCc1ccc(CN(OC)C(=O)c2ccc(OC)cc2)cc1,7.540800000000008,0.7288030425516817,2.010755394275609,313.397,3.8515000000000033,0.0,8.695443968300701
35,1,CCS(=O)(=O)[C@H](C)C(=O)Nc1ccc(Cc2ccon2)cc1,7.548900000000006,0.8786609330244343,2.9404791393293177,322.386,2.0271,0.0,8.694182552579292
23,10,CCCc1c(Cc2ccc(OC)c(OC)c2)cccc1OC,7.5728000000000115,0.7645808105128725,1.8709908509832829,300.398,4.255700000000004,0.0,8.6940222153078
76,3,COc1ccc(Cc2cc(C(CC(N)=O)CC(N)=O)ccn2)cc1F,7.565200000000004,0.7580817839668424,2.504778995373968,345.37399999999997,1.6544999999999999,0.0,8.693762992446029
83,26,NC(=O)CCc1ccc(Cc2ccc(CCc3ccc(CC(N)=O)cc3)cc2)cc1,7.611500000000006,0.5455922130581462,1.9066947366935754,400.5220000000001,3.508300000000002,0.0,8.693626632859722
89,6,CCN(c1ccc(C)cc1)c1nc(CCS(C)(=O)=O)cs1,7.530300000000008,0.8186100813115232,2.4631987928459615,324.471,3.196620000000002,0.0,8.693285161371174
86,14,COCc1ccc(Cc2ccc(CCC3CC[NH+](OC)CC3)cc2)cc1,7.602500000000003,0.7865945438727302,3.0316116756984774,354.5140000000001,3.2127000000000017,0.0,8.692636104366521
86,2,COc1ccc(CNC(=O)[C@H]2CCCN(C(=O)N3CCN(C(=O)c4ccccc4C)CC3)C2)cc1,7.595400000000004,0.7165682655727883,2.6135217490933016,478.5930000000003,2.9098200000000007,0.0,8.692331957877068
65,7,O=C([O-])c1ccccc1-c1ccc(CCC(=O)C2CCCCC2)cc1,7.519700000000003,0.8066227904085596,2.3073781592535667,335.4230000000001,3.799100000000003,0.0,8.692273579278925
36,4,COc1cc(C(C)C)c(N2CCN(C(=O)[C@@H]3CCCc4ccccc43)CC2)cn1,7.592900000000011,0.7881706238216554,2.9524597440624554,393.5310000000001,3.982300000000003,0.0,8.691739337504593
24,8,CC(C)(C)c1cc(CC[C@H](N)Cc2cccnc2Cl)ccn1,7.567000000000007,0.8500177992479842,2.995493767324275,317.864,3.930100000000002,0.0,8.691547439892364
62,23,COCc1cc(Cc2cc(Cc3ccc(OC)cc3)ccn2)ccn1,7.584300000000008,0.6588733890081826,2.2240019211081474,334.419,3.813200000000003,0.0,8.691336502393284
13,9,Cc1ccc(/C=C\c2ccc(/C=C\c3c[nH]c(=O)[nH]c3=O)cc2)cc1F,7.58780000000001,0.7034575239846734,2.4822442503784217,348.37700000000007,3.8515200000000025,0.0,8.691304336954506
93,6,COCc1ccc(CN2CCN(C(=O)c3c(C)n[nH]c3N(C)C3CCCCC3)CC2)cc1,7.596600000000007,0.7142817004660671,2.6270714413925926,439.6040000000003,3.591420000000002,0.0,8.69103370609378
6,24,NC(=O)Cc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,7.568600000000006,0.6824569725376011,2.187976859934075,325.368,0.4369999999999997,0.0,8.6910308002754
63,11,COCc1cccc(Cc2cccc(OC)c2COC)c1OC,7.549800000000006,0.7456607805751801,2.2916022581809354,316.39700000000005,3.5874000000000024,0.0,8.690877210197922
93,21,COCCCc1ccccc1Cc1ccccc1C(=O)N(C)C,7.541300000000006,0.731805225670205,2.0185518439797505,311.42500000000007,3.558200000000002,0.0,8.690748910353987
46,3,COc1ccc(CC(=O)N(C)C2CC[NH+](c3ccccc3)CC2)cc1,7.557300000000009,0.9048884006939912,3.1977243130997195,339.45900000000006,2.0751,0.0,8.689971769037033
37,14,NC(=O)Cc1ccc(/C=C\C=C/c2cc(CC(N)=O)ccn2)cc1,7.564000000000005,0.7613629749457508,2.5485633469764437,321.38,1.8638,0.0,8.689825152775237
1,1,Cc1cccc(Cl)c1NC(=O)N1CCCN(CC2CC[NH+](C)CC2)CC1,7.585900000000006,0.8440010391576186,3.180956724390896,379.95600000000024,2.1127199999999995,0.0,8.689804847139726
36,0,CN(C)C(=O)CCOc1cc(-c2cc(F)c(F)c(F)c2)nn1C,7.556400000000008,0.7922707911051141,2.6318767456785483,327.306,2.3615000000000004,0.0,8.68934772098471
0,1,CC(=O)N1CCCN(CC(=O)Nc2cccc(C)c2)[C@@H]1c1ccccc1C#N,7.533200000000009,0.8897369551225862,2.8913221053580695,376.46000000000015,3.058200000000001,0.0,8.688936267025495
12,8,COCc1ccc(-c2cc(CCc3ccc(CC(N)=O)o3)ccn2)cc1,7.5903000000000045,0.6759741933169682,2.3979568740790445,350.418,3.301000000000001,0.0,8.688491409250584
23,16,COCc1ccc(Cc2cccc(OC)c2OC)cc1OC,7.552500000000008,0.7847780421267898,1.9624938286507767,302.37000000000006,3.449600000000003,0.0,8.688368979466846
5,13,CC(C)(C)Cc1ccc(Cc2cc(CC(N)=O)ccn2)cc1CC(N)=O,7.550100000000002,0.7987595459536585,2.6150405403845713,353.46600000000007,2.3165999999999998,0.0,8.687975718938375
83,4,C[NH+]1CCC(CC(=O)N2CCN(CCC3CCCCC3)CC2)CC1,7.598800000000008,0.8222413586139257,3.2215864303636446,336.54400000000015,1.4158000000000008,0.0,8.687762036270605
10,10,COCc1ccc(Cc2ccc(-c3cc(C=O)ccn3)cc2F)cc1,7.594600000000006,0.6253492344919871,2.1957377746381805,335.37800000000004,4.437400000000004,0.0,8.687700839782181
62,2,COc1ccc(CC(=O)N2CCN(C(=O)Nc3ccc(N4CCN(c5ccccc5)CC4)cc3)CC2)cc1,7.631400000000002,0.5409411241851863,2.1418457381965954,513.6420000000004,3.9406000000000034,0.0,8.687685988272936
17,12,NC(=O)Cc1ccc(Cc2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,7.590600000000004,0.6336951557496701,2.201025813893432,373.456,2.3187999999999995,0.0,8.687344996485496
37,25,C#CCc1ccnc(-c2ccnc(-c3ccnc(CC(N)=O)c3)c2)c1,7.592700000000005,0.7292612154539522,2.7017435438689503,328.37500000000006,2.4091000000000005,0.0,8.687156253340087
39,15,CCCc1ccc(-c2ccc(CCC[C@](C)(O)C(=O)[O-])cc2)cc1,7.557400000000002,0.8109515322982642,2.762442648732568,325.428,3.1297000000000015,0.0,8.686631501275876
36,2,COc1nccc(C(=O)N2C[C@H](Nc3cc(F)ccc3F)C[C@H]2C)c1OC,7.584800000000006,0.8676172690881402,3.3200907760652463,377.39100000000013,3.092100000000001,0.0,8.686599556937551
10,4,CC(=O)N1CC[C@H](C(=O)NCc2ccc(OC(C)C)cc2)C1,7.5143000000000075,0.9044162929947807,2.3246476134781204,304.39000000000004,1.9583999999999997,0.0,8.68647742869546
77,49,NC(=O)Cc1ccnc(-c2cc(-c3cc(C=O)ccn3)ccn2)c1,7.575300000000004,0.7258112388152876,2.517245513020118,318.336,2.0458999999999996,0.0,8.685927442213037
42,6,C[C@H]1CCCCN1C(=O)c1cnc(OCc2ccnn2C)c(Cl)c1,7.560300000000005,0.8515862374058518,3.0018465083935393,348.83400000000006,3.062100000000002,0.0,8.685908467863577
63,5,COCc1ccc(Cc2ccc(OC)cc2)c(-c2cc(OC)ccn2)c1,7.584200000000006,0.6294797055892905,2.10466948946366,349.43000000000006,4.5030000000000046,0.0030000000000045546,8.685472903848282
2,3,COc1ccc(C(=O)SCC(=O)Nc2csc(C)n2)cc1,7.461000000000004,0.9163419060888769,2.337487166716395,322.41100000000006,2.972220000000001,0.0,8.685422236372803
92,7,COCCC(=O)N1CCN(C(=O)C2CCN(c3nc(C4CCCCC4)cs3)CC2)CC1,7.606500000000006,0.6690303324248044,2.5604283189870127,448.6330000000004,3.1145000000000014,0.0,8.684972334313706
61,20,Cc1cccc(Cc2ccc(C[C@@H]3CCN(C)C3=O)cc2F)c1,7.547700000000005,0.8419975897111515,2.692506985905027,311.4,3.745720000000003,0.0,8.684764960462998
83,18,NC(=O)CCc1ccc(CCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,7.602200000000005,0.5455922130581462,1.9066947366935754,400.5220000000001,3.508300000000002,0.0,8.68432663285972
85,20,NC(=O)Cc1cc(-c2ccc(C=O)cc2)ccc1-c1ccc(C=O)c(C=O)c1,7.6151000000000035,0.6433688713223396,2.525310952647084,371.3920000000001,3.4859000000000027,0.0,8.684253340396465
44,15,NC(=O)Cc1ccnc(-c2ccc(Cc3ccccn3)c(C=O)c2)c1,7.579900000000004,0.7034471281026355,2.4739627746381814,331.37500000000006,2.574700000000001,0.0,8.684227286587504
31,8,CC(C)(C)c1ccc(Cc2cc(-c3nc(CC[NH3+])cs3)ccn2)cc1,7.585000000000005,0.7574975784797066,2.806159145169058,352.527,3.8778000000000015,0.0,8.683132874722952
2,13,NC(=O)Cc1ccnc(Cc2ccc(-c3ccnc(C=O)c3)cc2)c1,7.571900000000004,0.7034471281026357,2.407120466945873,331.375,2.574700000000001,0.0,8.682911517356734
41,16,NC(=O)Cc1csc(-c2ccc(Cc3ccc(C=O)cc3)cc2)n1,7.5450000000000035,0.7023664943868596,2.142793339107076,336.416,3.241200000000002,0.0,8.681903913282726
97,11,COc1cc(Cc2ccccn2)ccc1Cc1ccc(OC)c(OC)c1,7.560700000000008,0.6379627781113145,1.9796017971559685,349.4300000000001,4.289000000000003,0.0,8.681721209340068
41,8,CCc1ccc(Cc2ccc(-c3nc(C(=O)[O-])cs3)o2)cc1,7.593300000000004,0.7262957685607649,2.6322354450988446,312.37,2.9198000000000013,0.0,8.68164848160455
49,3,CCN(Cc1ccccc1)c1ncccc1-c1ccc(CC[NH3+])cc1,7.577100000000005,0.718790482880296,2.5552910675781177,332.4710000000001,3.5595000000000008,0.0,8.680966134682341
97,15,COc1ccc(Cc2ccnc(Cc3ccc(OC)c(OC)c3)c2)c(OC)c1,7.598800000000007,0.5840971145662001,2.099370813893433,379.45600000000013,4.297600000000004,0.0,8.680911475893764
31,7,C[C@H](CCC[NH3+])c1csc(Cc2ccc(C(C)(C)C)cc2)n1,7.596700000000004,0.8537175727170864,3.420107638698801,317.52200000000005,4.157000000000004,0.0,8.68032067949093
16,51,NC(=O)Cc1ccnc(-c2ccnc(-c3cc(C=O)ccn3)c2)c1,7.569400000000003,0.7258112388152876,2.517245513020118,318.336,2.0458999999999996,0.0,8.680027442213035
17,0,CC[C@H](Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(N2CC[C@H](O)C2)cc1,7.575500000000009,0.8029041905972285,2.9707002221377508,382.46000000000015,3.1937000000000015,0.0,8.679882073084848
0,8,CCCc1ccc(C(=O)Cc2cc([C@H]3CCN(C)C3=O)ccn2)cc1F,7.612100000000005,0.7456940084248251,3.056650157854042,354.42499999999995,3.5443000000000024,0.0,8.679281988427014
27,1,CCCOc1ccc(C(=O)Nc2ccc[nH]2)cc1-c1nccn1C,7.571200000000007,0.7292068935374443,2.5692468508127604,324.384,3.4563000000000015,0.0,8.678878761687454
36,5,COc1ccc(CCC(=O)c2ccccn2)cc1N1CCS(=O)(=O)CC1,7.561400000000008,0.7212626252875218,2.4341569322911027,374.4620000000002,2.1405000000000003,0.0,8.678615619414659
93,15,COCCc1ccccc1Cc1ccccc1CC(=O)C(C)(C)OC,7.575000000000008,0.691949776053082,2.428487719693127,340.4630000000001,4.002900000000003,0.0,8.678126116057236
31,9,CC(C)(C)c1ccc(Cc2cc(-c3nc(CC(N)=O)cs3)ccn2)cc1,7.544100000000003,0.7392576145830476,2.3565982987365803,365.50199999999995,4.121200000000003,0.0,8.678068977417869
57,7,COc1cc(C=O)cc(Cc2cc(CCC3(O)CCCCC3)ccn2)c1,7.5590000000000055,0.7607779766753308,2.6135710279251985,353.4620000000001,4.121300000000003,0.0,8.67803188554515
74,13,Cc1cccc(-c2cc(/C=C\c3ccnn3C)cc(CC(N)=O)c2O)c1,7.572700000000006,0.7428930321726347,2.6710178983150836,347.4180000000001,3.2993200000000007,0.0,8.677044726254817
14,6,Cn1nccc1-c1cc(Cc2ccc(COCC(N)=O)cc2F)ccn1,7.5816000000000034,0.7051160265810329,2.5727307368649086,354.385,2.2138999999999998,0.0,8.67688493960403
23,4,COc1ccc(CN(C)CCn2nc(OC)cc2OC)cc1,7.587700000000011,0.7467877572093002,2.4238454415540023,305.37800000000004,2.0408999999999997,0.0,8.676850098184213
36,14,NC(=O)Cc1ccc(Cc2ccnc(-c3ccccn3)c2)cc1,7.542800000000002,0.7876871208509096,2.059607740826877,303.365,2.762200000000001,0.0,8.676841789127817
80,10,Cc1ccc(CN(Cc2ccc(C)cc2)CC(C)(C)O)cc1,7.5348000000000095,0.8683013469779669,1.9544302928740205,297.442,4.076540000000003,0.0,8.67674250238496
70,2,CCO[C@H](c1cccc(F)c1)c1cc2cc(C)c(C)cc2[nH]c1=O,7.574900000000014,0.7718275959900427,2.843304187194107,325.38300000000004,4.409940000000003,0.0,8.676483379275624
70,32,Cc1ccc2cc(CCCCCCc3ccnn3C)c(=O)[nH]c2c1C,7.600200000000009,0.6561701916519921,2.5183268591452226,337.46700000000004,4.224040000000002,0.0,8.676452409911484
14,5,Cn1nccc1-c1cc(COCc2ccc(OCC(N)=O)cc2F)ccn1,7.601000000000006,0.6562358360163885,2.5287966911087523,370.384,2.2020999999999997,0.0,8.676238248897326
65,87,c1ccc(CCCCCc2cc(Cc3ccccn3)ccn2)nc1,7.609400000000009,0.5773439259947841,2.20891549629771,317.43600000000004,4.417900000000003,0.0,8.675866458163686
13,5,Cc1ccc(/C=C\c2nccnc2CS(=O)(=O)C(C)C)cc1C,7.526100000000005,0.8404160319000578,2.708058454292514,330.4530000000001,3.5870400000000027,0.0,8.675502170520783
24,7,CC(C)(C)CCc1cc([C@@H](N)Cc2cccnc2Cl)ccn1,7.566400000000007,0.8339467127740847,3.0809949022549183,317.864,4.351200000000003,0.0,8.674361783162349


path: data/step3b_dft_results.csv
content: smiles,EHOMO_ev,ELUMO_ev,gap_ev,esp_min,status
O=C([O-])Nc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1,-9.8614,-6.6017,3.2597,-0.63,xtb_success
COCc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,-10.5525,-6.831,3.7214,-0.531,xtb_success
CN(C(=O)NCC1CCN(C2CCCCC2)CC1)c1ccccc1,-9.2901,-6.3172,2.9729,-0.572,xtb_success
COCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,-9.2905,-6.737,2.5535,-0.542,xtb_success
CC(C)(C)c1ccc(CCCC2CCN(CC(N)=O)CC2)cc1,-9.5768,-5.8259,3.7509,-0.547,xtb_success
NC(=O)Cc1ccc(-c2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,-10.179,-6.9135,3.2655,-0.533,xtb_success
COc1ccc(CC2CCN(C(=O)c3c(NC(C)=O)sc4c3CCC4)CC2)cc1,-10.0514,-7.0104,3.041,-0.557,xtb_success
COCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,-9.7007,-6.5897,3.111,-0.542,xtb_success
NC(=O)Cc1csc(CCc2ccc(CC3CCCCC3)cc2)n1,-10.4019,-7.1094,3.2925,-0.537,xtb_success
COc1ccc(CN(C)C(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1,-10.3255,-7.8021,2.5234,-0.539,xtb_success
CC(C)(C)c1ccc(Cc2cc(CCCC(N)=O)ccn2)cc1,-9.984,-6.6073,3.3767,-0.529,xtb_success
COc1cccc(CN2CCN(C(=O)c3c(C)n[nH]c3C3CCCCC3)CC2)c1,-9.5414,-6.0241,3.5174,-0.554,xtb_success
COc1ccc(CC(=O)CCN2CCN(C3CCCCC3)CC2)cc1,-8.7417,-7.0265,1.7152,-0.43,xtb_success
COC(=O)c1ccc(CN2CCN(CCc3ccc(C)cc3)CC2)cc1,-9.5748,-7.5406,2.0342,-0.496,xtb_success
COCc1ccc(OC)c(C(=O)N2CCN(c3ccccc3)CC2)c1,-9.4403,-6.4112,3.0291,-0.537,xtb_success
COc1cccc(C(=O)CN2CCN(CC3CCCCC3)CC2)c1,-9.556,-7.8104,1.7456,-0.422,xtb_success
CCCCNc1nc2ccc(N3CCN(C(C)=O)CC3)cc2c(=O)o1,-9.6307,-7.6045,2.0262,-0.551,xtb_success
COCc1ccc(C(=O)c2ccc(N3CCCCC3)nc2)cc1,-9.9685,-7.7484,2.2201,-0.488,xtb_success
CCN(Cc1ccc(-c2ccccn2)cc1)C(=O)C(C)(C)OC,-9.9847,-7.0941,2.8905,-0.533,xtb_success
COCc1ccc(CCN2CCN(C(=O)C3(OC)CCCCC3)CC2)cc1,-9.4291,-5.989,3.4401,-0.533,xtb_success
O=C(Nc1cc(F)ccc1Cl)c1ccc(-c2cncnc2)cc1,-10.2484,-7.8998,2.3486,-0.482,xtb_success
CC(C)(C)c1ccc(CCc2nc(CCC(N)=O)cs2)cc1,-10.3969,-6.841,3.5559,-0.537,xtb_success
COc1cccc(Cc2ccc(CC(=O)C(C)(C)N3CCOCC3)cc2)c1,-9.7642,-7.132,2.6322,-0.418,xtb_success
Cc1nonc1S(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,-10.5822,-8.5553,2.0269,-0.614,xtb_success
CC(C)(C)c1ccc(CCCc2cc(CCCC(N)=O)ccn2)cc1,-9.933,-6.5721,3.3609,-0.53,xtb_success
COc1ccc(C(=O)N2CCC(C(=O)Nc3sc4c(c3C(C)=O)CCC4)CC2)cc1,-10.0634,-7.8032,2.2602,-0.543,xtb_success
NC(=O)CN(CCc1ccc(CC2CCCCC2)cc1)C1CCCCC1,-9.6026,-5.8964,3.7061,-0.541,xtb_success
Cc1ccc(N(CCC(C)(C)C)Cc2ccc(CC(N)=O)cc2)cc1,-9.1636,-6.2032,2.9604,-0.533,xtb_success
NC(=O)Cc1ccc(-c2ccc(-c3cc(C=O)ccn3)cc2)cc1,-10.3249,-8.5475,1.7774,-0.536,xtb_success
CC[C@H]([NH3+])c1ccc(-c2cccc(C(=O)N3CCC[C@H](C)C3)c2)cc1,-6.4805,-6.1884,0.2922,-0.65,xtb_success
COC(=O)c1cccc(CN2CCN(CC3CCCCC3)CC2)c1,-9.2666,-7.5772,1.6894,-0.494,xtb_success
COCc1ccc(Cc2ccccn2)cc1C(=O)N1CCCCC1,-10.059,-6.7418,3.3172,-0.552,xtb_success
NC(=O)Cc1ccc(Cc2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,-10.2365,-6.6417,3.5949,-0.534,xtb_success
NC(=O)Cc1ccc(CCCCc2ccc(CC(N)=O)cc2)cc1,-10.4145,-6.0924,4.3222,-0.535,xtb_success
NC(=O)CCc1ccc(Cc2ccc(CCC(N)=O)cc2)cc1,-10.3931,-6.0905,4.3025,-0.538,xtb_success
COCCc1cccc(Cc2cccc(OC)c2OC)c1OC,-10.0644,-6.1234,3.941,-0.354,xtb_success
O=C(Cc1ccc(-c2cncnc2)cc1)N1CCC2(CCCCC2)C1,-10.1807,-7.4727,2.7079,-0.552,xtb_success
Cc1ccc(C(=O)NC(=O)CCC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1,-10.7328,-7.6529,3.0799,-0.527,xtb_success
CCCS(=O)(=O)C(=O)c1cccc(CN(C)C(=O)c2ccc(C)cc2)c1,-10.6313,-8.941,1.6903,-0.629,xtb_success
COCc1cc(Cc2ccc(OC)c(OC)c2)ccc1OC,-9.8673,-5.9779,3.8893,-0.343,xtb_success
COCc1ccc(Cc2ccc(Cc3cc(OC)ccn3)cc2)cc1,-10.0806,-6.4429,3.6377,-0.351,xtb_success
COc1ccc(CCN(C)Cc2cc3c([nH]c2=O)CCCC3=O)cc1,-9.6195,-7.6526,1.9669,-0.54,xtb_success
CC(C)(C)CCc1ccc(/C=C\c2cc(CC(N)=O)ccn2)cc1,-10.0462,-7.24,2.8062,-0.523,xtb_success
COc1ccc(CN(CC(F)(F)F)c2cccc(OC)c2O)cc1OC,-9.726,-5.998,3.728,-0.448,xtb_success
NC(=O)Cc1ccc(-c2ccc(N3C(=O)CC4(CCCCC4)C3=O)cc2)cc1,-10.4227,-7.4711,2.9516,-0.532,xtb_success
COCc1ccc(C(=O)N2CCC[C@H](N(C)Cc3ccccc3C)C2)cc1,-9.586,-6.4986,3.0874,-0.545,xtb_success
COCCc1ccccc1CN1CCN(C(=O)C(C)(C)OC)CC1,-9.5928,-6.0339,3.5589,-0.539,xtb_success
NC(=O)CCc1ccc(CCc2ccc(CC(N)=O)cc2)cc1,-10.298,-6.021,4.2769,-0.544,xtb_success
COCCc1ccccc1CCc1ccccc1C(=O)N(C)C,-10.56,-6.2235,4.3365,-0.546,xtb_success
O=C(OCN1CCN(C2CCCCC2)CC1)c1cccc(Cc2ccccc2)c1,-9.405,-7.5975,1.8075,-0.488,xtb_success
CCc1ccc(Cc2cc(OC(=O)COCC(N)=O)ccn2)cc1,-10.3315,-7.3299,3.0015,-0.52,xtb_success
COc1cc(C(=O)N(CC(N)=O)c2ccc(F)c(F)c2)ccn1,-10.5685,-7.723,2.8455,-0.514,xtb_success
COc1cc(Cc2ccccn2)ccc1CCCc1ccccn1,-9.899,-6.7275,3.1715,-0.296,xtb_success
CCN(CCc1ccccc1)S(=O)(=O)Cc1ccc(F)cc1,-10.5585,-6.7499,3.8086,-0.645,xtb_success
COc1cccc(NC(=O)N2C[C@H](OC3CCCCC3)O[C@@H](C)C2)c1,-10.0666,-6.211,3.8556,-0.547,xtb_success
COCc1ccc(Cc2ccc(CCC(=O)C(C)(C)OC)cc2)cc1,-10.372,-7.2105,3.1615,-0.412,xtb_success
CC(=O)c1ccc(Cc2ccc(OCC(=O)N3CCN(CC(N)=O)CC3)cc2)cc1,-10.0554,-7.6802,2.3752,-0.541,xtb_success
NC(=O)CCCc1ccc(Cc2cc(CC(N)=O)ccn2)cc1,-10.055,-6.7592,3.2958,-0.534,xtb_success
NC(=O)CCCc1ccc(CCCc2ccc(C=O)cc2)cc1,-10.4174,-8.0112,2.4062,-0.533,xtb_success
O=C(c1ccc(N2CCN(C(=O)NCc3ccccc3)CC2)nc1)c1ccccc1F,-9.9682,-7.9294,2.0389,-0.578,xtb_success
NC(=O)CCc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,-10.0325,-6.767,3.2655,-0.532,xtb_success
COCc1ccc(COC)c(-c2cccc(COC)c2OC)c1,-10.4102,-6.4831,3.9271,-0.349,xtb_success
CC(C)(C)c1ccc(-c2cc(Cc3cc(CC(N)=O)ccn3)ccn2)cc1,-9.9394,-7.0049,2.9346,-0.529,xtb_success
COCc1ccc(Cc2ccc(OC)cc2)cc1-c1ccccn1,-10.0153,-7.0079,3.0074,-0.345,xtb_success
COCc1cc(Cc2ccc(OC)cc2)cc(CC(OC)OC)c1,-10.1596,-6.1295,4.03,-0.36,xtb_success
NC(=O)Cc1csc(-c2ccc(-c3ccc(C=O)cc3)cc2)n1,-10.4428,-8.2214,2.2214,-0.534,xtb_success
CCc1ccc(Cc2ccc(C(=O)C3CCN(C(=O)[O-])CC3)o2)cc1,-10.7402,-8.1913,2.549,-0.583,xtb_success
NC(=O)Cc1ccc(-c2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,-10.2831,-7.7286,2.5545,-0.534,xtb_success
N#Cc1ccc(Cc2ccc(C(=O)COCC(N)=O)cc2)cc1,-10.6305,-8.0634,2.5671,-0.542,xtb_success
COc1ccc(CC(=O)c2ccc(-c3ccc(F)c(F)c3)nc2)cc1,-10.3043,-8.3141,1.9902,-0.431,xtb_success
CCN(C1CCOCC1)C1CN(CCc2ccccc2Cl)C1,-9.5481,-6.236,3.3122,-0.351,xtb_success
Cc1nnc(S(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)s1,-10.959,-8.212,2.747,-0.635,xtb_success
CCCc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,-10.3175,-6.4575,3.8601,-0.534,xtb_success
CC(C)(C)c1ccc(-c2cc(Cc3nc(CC(N)=O)cs3)ccn2)cc1,-10.0309,-7.2861,2.7448,-0.533,xtb_success
CS(=O)(=O)CCc1csc(-c2ccc(CCC(N)=O)cc2)n1,-10.3493,-7.5749,2.7744,-0.659,xtb_success
CCc1ccc([C@@H]2CCS(=O)(=O)C2)cc1-c1ccc(F)c(F)c1,-10.727,-6.9274,3.7996,-0.646,xtb_success
Cc1cccc(Cl)c1NC(=O)N1CCCN(C2CCSCC2)CC1,-9.5557,-6.3476,3.2081,-0.56,xtb_success
NC(=O)Cc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,-10.0519,-6.7912,3.2607,-0.533,xtb_success
CN(C)C(=O)c1cccc(-c2ccc(N)cc2Br)c1N,-9.7503,-6.5441,3.2062,-0.564,xtb_success
CCCc1ccc(-c2ccc(CC[C@](C)(O)C(=O)[O-])cc2)cc1,-9.6603,-6.5053,3.155,-0.415,xtb_success
CCCc1ccc(-c2ccc(F)c(F)c2)cc1[C@@H]1CCS(=O)(=O)C1,-10.6456,-7.1455,3.5001,-0.647,xtb_success
CCC(C)(C)c1ccc(C(=O)NC(=O)N(C)N2CCO[C@H](C)C2)cc1,-10.3577,-7.4405,2.9172,-0.517,xtb_success
COCc1cc(Cc2cc(Cc3cccc(C)c3)ccn2)ccn1,-10.0827,-6.8648,3.2179,-0.341,xtb_success
NC(=O)Cc1ccc(-c2ccc(Cc3nc(CC(N)=O)cs3)cc2)cc1,-10.3232,-7.12,3.2032,-0.537,xtb_success
COCc1ccc(Cc2ccc(C(=O)N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1,-10.5749,-6.6625,3.9124,-0.535,xtb_success
NC(=O)CCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,-10.4532,-7.1074,3.3458,-0.537,xtb_success
CCc1ccc(C(=O)N2CCN([C@H](C)CC(=O)Nc3cccc(C)c3)CC2)cc1C,-9.657,-6.5398,3.1172,-0.55,xtb_success
COc1ccc(CC(=O)c2ccc(C(=O)NC[C@@H](C)N3CCOCC3)cc2)cc1,-9.8735,-7.9977,1.8758,-0.527,xtb_success
COCc1cccc(Cc2ccc(C3CC[NH+](C)CC3)cc2)c1,-5.3817,-5.0388,0.3429,-0.365,xtb_success
CCCCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,-10.4229,-7.1076,3.3153,-0.537,xtb_success
Cc1ccc(C(=O)N[C@H]2CCN(C)C2=O)cc1-c1cncnc1,-10.1927,-7.4935,2.6992,-0.531,xtb_success
CCCN(Cc1ccc(OC)cc1)C(=O)N1CCN(c2ccccc2)CC1,-9.2723,-6.0998,3.1725,-0.56,xtb_success
COCc1ccc(Cc2ccc(-c3ccccn3)cc2OC)cc1,-10.0211,-7.0914,2.9297,-0.352,xtb_success
COCCN(COC)Cc1ccc(Cc2ccc(COC)cc2)cc1,-9.7468,-6.1389,3.6078,-0.352,xtb_success
O=COc1ccc(OCc2ccc(Cc3ccccn3)cc2)c(F)c1,-10.0023,-7.4127,2.5896,-0.433,xtb_success
NC(=O)Cc1ccnc(-c2ccnc(-c3ccc(C=O)cc3)c2)c1,-10.1406,-8.1965,1.9441,-0.528,xtb_success
NC(=O)Cc1ccc(Cc2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,-10.3495,-7.6313,2.7182,-0.534,xtb_success
NC(=O)Cc1ccc(Cc2ccc(-c3cc(CC(N)=O)ccn3)cc2)cc1,-10.0323,-7.0652,2.9671,-0.534,xtb_success
COCc1ccc(Cc2ccc(CC[C@H]3CCOC3)cc2)cc1,-10.4202,-6.1436,4.2766,-0.373,xtb_success
Cn1nccc1COc1c(Cl)cc(CC(N)=O)cc1Cl,-10.7236,-6.9807,3.7429,-0.522,xtb_success
NC(=O)CCc1ccc(Cc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,-10.3051,-6.1593,4.1458,-0.535,xtb_success
COCc1ccc(Cc2ccc(C(=O)c3ccccn3)cc2)cc1,-10.246,-8.2045,2.0415,-0.449,xtb_success
CCc1c(-c2[nH]cc(C)c(=O)c2C)cccc1S(=O)(=O)C(C)C,-10.0581,-7.1486,2.9095,-0.641,xtb_success
NC(=O)CCCc1ccc(Cc2nc(CC(N)=O)cs2)cc1,-10.511,-7.106,3.405,-0.537,xtb_success
O=C([O-])c1ccccc1Cc1ccc(CC(=O)C2CCCCC2)cc1,-10.6068,-7.3206,3.2861,-0.491,xtb_success
COCc1ccc(Cc2ccc(C(=O)N3CCN([N+]4=CCCC4)CC3)cc2)cc1,-7.1228,-6.6013,0.5215,-0.543,xtb_success
COc1ccc(CC(=O)N2CCN(CCc3nc(C4CCCCC4)cs3)CC2)cc1,-9.5569,-6.945,2.6119,-0.54,xtb_success
CC(=O)C1(NCN2CCN(C(=O)OC(C)C)CC2)CCCCC1,-9.7527,-7.0473,2.7053,-0.572,xtb_success
CCCS(=O)(=O)C(=O)N(C)C(=O)c1cccc(Cc2ccc(C)cc2)c1,-10.4998,-8.4584,2.0415,-0.634,xtb_success
CCCc1ccc([C@@H]2CCS(=O)(=O)C2)cc1-c1ccncc1,-10.0747,-6.9117,3.163,-0.645,xtb_success
CC(C)(C)c1ccc(CCCc2nc(CC(N)=O)cs2)cc1,-10.3598,-7.0555,3.3043,-0.536,xtb_success
COc1ccc(Cc2cc(C(=O)Cc3ccc(CC(N)=O)cc3)ccn2)cc1,-10.1429,-8.1303,2.0126,-0.533,xtb_success
NC(=O)Cc1ccc(CCCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,-10.3085,-6.1429,4.1656,-0.535,xtb_success
NC(=O)CCc1ccc(-c2ccc(CC(N)=O)cc2)cc1CC(N)=O,-10.2622,-6.6413,3.6209,-0.551,xtb_success
COCc1ccc(Cc2ccc(OC)c(OC)c2)c(OC)c1,-9.8694,-6.1315,3.7379,-0.349,xtb_success
CCCCc1ccc(-c2cc(COCC(N)=O)ccn2)cc1,-10.0732,-7.1148,2.9584,-0.532,xtb_success
COCc1ccc(Cc2ccc(OC)c(F)c2)cc1N1CC[NH+](C)CC1,-5.5739,-5.3115,0.2624,-0.368,xtb_success
Cc1cccc(CN(c2ccc(F)c(F)c2)C2CN([NH+](C)C)C2)c1,-5.7886,-5.5718,0.2168,-0.325,xtb_success
COCc1ccc(Cc2ccc(Cc3nc(OC)cs3)cc2)cc1,-10.2836,-7.1126,3.171,-0.352,xtb_success
COCc1ccc(Cc2ccc(OC)c(OC)c2)cc1-c1ccccn1,-9.9216,-6.9837,2.9379,-0.345,xtb_success
COCc1ccc(Cc2ccc(Cc3ccccn3)cc2)cc1,-10.0006,-6.6977,3.303,-0.352,xtb_success
COc1ccc(CN(CCc2nccn2C)CC(F)(F)F)cc1,-10.0043,-6.0984,3.906,-0.337,xtb_success
CCc1ccc(Cc2cc(CC(N)=O)ccn2)cc1-c1ccccn1,-10.0155,-6.8157,3.1997,-0.529,xtb_success
O=C(c1ccc([C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1,-11.0987,-8.3215,2.7772,-0.645,xtb_success
CCc1ccc(Cc2ccccn2)cc1CCc1ccc(CC(N)=O)cc1,-9.9867,-6.687,3.2997,-0.536,xtb_success
NC(=O)Cc1cc(Cc2cc(C=O)ccn2)ccc1-c1ccccn1,-10.3168,-8.457,1.8598,-0.549,xtb_success
CC1CCC(NC(=O)N(C)C(=O)Oc2cccc3[nH]ccc23)CC1,-10.1448,-6.7771,3.3677,-0.52,xtb_success
O=C([O-])c1ccc(Cc2ccc(CC(=O)C3CCCCC3)cc2)cc1,-10.6127,-7.4416,3.1712,-0.501,xtb_success
COCc1ccc(Cc2ccc(OC)cc2)c(C2CC[NH+](C)CC2)c1,-5.2098,-5.1321,0.0777,-0.35,xtb_success
COC(=O)c1ccc(Cc2nc(C[C@@H]3CCCN(C(=O)OC)C3)cs2)cc1,-10.5105,-7.6061,2.9043,-0.567,xtb_success
CCCc1cc(-c2ccc(CC(N)=O)cc2CC(N)=O)ccn1,-9.9408,-6.7409,3.1999,-0.531,xtb_success
CCCc1ccc(CN(OC)C(=O)c2ccc(OC)cc2)cc1,-10.5225,-6.9131,3.6095,-0.526,xtb_success
CCS(=O)(=O)[C@H](C)C(=O)Nc1ccc(Cc2ccon2)cc1,-10.5766,-7.0588,3.5179,-0.631,xtb_success
CCCc1c(Cc2ccc(OC)c(OC)c2)cccc1OC,-10.1347,-6.1983,3.9364,-0.342,xtb_success
COc1ccc(Cc2cc(C(CC(N)=O)CC(N)=O)ccn2)cc1F,-10.0466,-6.7651,3.2815,-0.534,xtb_success
NC(=O)CCc1ccc(Cc2ccc(CCc3ccc(CC(N)=O)cc3)cc2)cc1,-10.2927,-6.1759,4.1169,-0.534,xtb_success
CCN(c1ccc(C)cc1)c1nc(CCS(C)(=O)=O)cs1,-9.7178,-6.5966,3.1211,-0.653,xtb_success
COCc1ccc(Cc2ccc(CCC3CC[NH+](OC)CC3)cc2)cc1,-5.3745,-4.9859,0.3885,-0.381,xtb_success
COc1ccc(CNC(=O)[C@H]2CCCN(C(=O)N3CCN(C(=O)c4ccccc4C)CC3)C2)cc1,-10.1398,-6.2227,3.9171,-0.58,xtb_success
O=C([O-])c1ccccc1-c1ccc(CCC(=O)C2CCCCC2)cc1,-10.6217,-7.2373,3.3844,-0.484,xtb_success
COc1cc(C(C)C)c(N2CCN(C(=O)[C@@H]3CCCc4ccccc43)CC2)cn1,-9.6787,-6.7259,2.9527,-0.535,xtb_success
CC(C)(C)c1cc(CC[C@H](N)Cc2cccnc2Cl)ccn1,-9.7938,-7.1225,2.6713,-0.377,xtb_success
COCc1cc(Cc2cc(Cc3ccc(OC)cc3)ccn2)ccn1,-10.0678,-6.8745,3.1933,-0.344,xtb_success
Cc1ccc(/C=C\c2ccc(/C=C\c3c[nH]c(=O)[nH]c3=O)cc2)cc1F,-10.1262,-7.6044,2.5218,-0.513,xtb_success
COCc1ccc(CN2CCN(C(=O)c3c(C)n[nH]c3N(C)C3CCCCC3)CC2)cc1,-9.4568,-6.0697,3.387,-0.565,xtb_success
NC(=O)Cc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,-10.3496,-6.2187,4.1309,-0.535,xtb_success
COCc1cccc(Cc2cccc(OC)c2COC)c1OC,-10.2888,-6.2366,4.0523,-0.35,xtb_success
COCCCc1ccccc1Cc1ccccc1C(=O)N(C)C,-10.5449,-6.4567,4.0881,-0.546,xtb_success
COc1ccc(CC(=O)N(C)C2CC[NH+](c3ccccc3)CC2)cc1,-6.6512,-5.8845,0.7667,-0.477,xtb_success
NC(=O)Cc1ccc(/C=C\C=C/c2cc(CC(N)=O)ccn2)cc1,-10.0035,-7.5251,2.4784,-0.533,xtb_success
Cc1cccc(Cl)c1NC(=O)N1CCCN(CC2CC[NH+](C)CC2)CC1,-8.6445,-5.9731,2.6714,-0.99,xtb_success
CN(C)C(=O)CCOc1cc(-c2cc(F)c(F)c(F)c2)nn1C,-10.4815,-7.4909,2.9906,-0.553,xtb_success
CC(=O)N1CCCN(CC(=O)Nc2cccc(C)c2)[C@@H]1c1ccccc1C#N,-10.2464,-7.5904,2.656,-0.542,xtb_success
COCc1ccc(-c2cc(CCc3ccc(CC(N)=O)o3)ccn2)cc1,-10.0496,-7.1219,2.9277,-0.52,xtb_success
COCc1ccc(Cc2cccc(OC)c2OC)cc1OC,-10.1068,-6.097,4.0098,-0.345,xtb_success
CC(C)(C)Cc1ccc(Cc2cc(CC(N)=O)ccn2)cc1CC(N)=O,-10.0713,-6.7982,3.2731,-0.531,xtb_success
C[NH+]1CCC(CC(=O)N2CCN(CCC3CCCCC3)CC2)CC1,-4.9035,-1.6227,3.2807,-0.775,xtb_success
COCc1ccc(Cc2ccc(-c3cc(C=O)ccn3)cc2F)cc1,-10.4187,-8.591,1.8277,-0.382,xtb_success
COc1ccc(CC(=O)N2CCN(C(=O)Nc3ccc(N4CCN(c5ccccc5)CC4)cc3)CC2)cc1,-9.2131,-6.0234,3.1897,-0.567,xtb_success
NC(=O)Cc1ccc(Cc2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,-10.0451,-6.7537,3.2914,-0.534,xtb_success
C#CCc1ccnc(-c2ccnc(-c3ccnc(CC(N)=O)c3)c2)c1,-10.177,-7.7161,2.4609,-0.538,xtb_success
CCCc1ccc(-c2ccc(CCC[C@](C)(O)C(=O)[O-])cc2)cc1,-9.6363,-6.5001,3.1362,-0.416,xtb_success
COc1nccc(C(=O)N2C[C@H](Nc3cc(F)ccc3F)C[C@H]2C)c1OC,-10.1509,-7.1171,3.0338,-0.536,xtb_success
CC(=O)N1CC[C@H](C(=O)NCc2ccc(OC(C)C)cc2)C1,-10.2079,-6.0972,4.1108,-0.554,xtb_success
NC(=O)Cc1ccnc(-c2cc(-c3cc(C=O)ccn3)ccn2)c1,-10.0875,-8.6349,1.4526,-0.528,xtb_success
C[C@H]1CCCCN1C(=O)c1cnc(OCc2ccnn2C)c(Cl)c1,-10.6554,-7.4046,3.2508,-0.535,xtb_success
COCc1ccc(Cc2ccc(OC)cc2)c(-c2cc(OC)ccn2)c1,-10.0733,-6.6141,3.4592,-0.349,xtb_success
COc1ccc(C(=O)SCC(=O)Nc2csc(C)n2)cc1,-10.5178,-8.0194,2.4983,-0.495,xtb_success
COCCC(=O)N1CCN(C(=O)C2CCN(c3nc(C4CCCCC4)cs3)CC2)CC1,-9.5339,-6.1656,3.3683,-0.532,xtb_success
Cc1cccc(Cc2ccc(C[C@@H]3CCN(C)C3=O)cc2F)c1,-10.5221,-6.3726,4.1495,-0.542,xtb_success
NC(=O)CCc1ccc(CCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,-10.2817,-6.1433,4.1384,-0.534,xtb_success
NC(=O)Cc1cc(-c2ccc(C=O)cc2)ccc1-c1ccc(C=O)c(C=O)c1,-10.6725,-8.7355,1.9369,-0.525,xtb_success
NC(=O)Cc1ccnc(-c2ccc(Cc3ccccn3)c(C=O)c2)c1,-10.1534,-8.074,2.0794,-0.527,xtb_success
CC(C)(C)c1ccc(Cc2cc(-c3nc(CC[NH3+])cs3)ccn2)cc1,-7.1576,-5.7231,1.4345,-0.35,xtb_success
NC(=O)Cc1ccnc(Cc2ccc(-c3ccnc(C=O)c3)cc2)c1,-10.1079,-8.4516,1.6563,-0.529,xtb_success
NC(=O)Cc1csc(-c2ccc(Cc3ccc(C=O)cc3)cc2)n1,-10.4035,-8.049,2.3545,-0.535,xtb_success
COc1cc(Cc2ccccn2)ccc1Cc1ccc(OC)c(OC)c1,-9.8659,-6.7331,3.1328,-0.304,xtb_success
CCc1ccc(Cc2ccc(-c3nc(C(=O)[O-])cs3)o2)cc1,-10.7592,-8.3598,2.3993,-0.545,xtb_success
CCN(Cc1ccccc1)c1ncccc1-c1ccc(CC[NH3+])cc1,-6.0252,-5.8686,0.1566,-0.356,xtb_success
COc1ccc(Cc2ccnc(Cc3ccc(OC)c(OC)c3)c2)c(OC)c1,-9.8774,-6.5829,3.2945,-0.301,xtb_success
C[C@H](CCC[NH3+])c1csc(Cc2ccc(C(C)(C)C)cc2)n1,-6.9224,-5.6378,1.2846,-0.359,xtb_success
NC(=O)Cc1ccnc(-c2ccnc(-c3cc(C=O)ccn3)c2)c1,-10.143,-8.5653,1.5777,-0.528,xtb_success
CC[C@H](Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(N2CC[C@H](O)C2)cc1,-9.2034,-6.2906,2.9128,-0.515,xtb_success
CCCc1ccc(C(=O)Cc2cc([C@H]3CCN(C)C3=O)ccn2)cc1F,-10.346,-8.0132,2.3328,-0.54,xtb_success
CCCOc1ccc(C(=O)Nc2ccc[nH]2)cc1-c1nccn1C,-9.6906,-7.3367,2.3539,-0.523,xtb_success
COc1ccc(CCC(=O)c2ccccn2)cc1N1CCS(=O)(=O)CC1,-9.8471,-8.0733,1.7738,-0.644,xtb_success
COCCc1ccccc1Cc1ccccc1CC(=O)C(C)(C)OC,-10.2725,-7.0247,3.2478,-0.416,xtb_success
CC(C)(C)c1ccc(Cc2cc(-c3nc(CC(N)=O)cs3)ccn2)cc1,-10.1721,-7.9964,2.1757,-0.531,xtb_success
COc1cc(C=O)cc(Cc2cc(CCC3(O)CCCCC3)ccn2)c1,-10.0278,-8.074,1.9538,-0.515,xtb_success
Cc1cccc(-c2cc(/C=C\c3ccnn3C)cc(CC(N)=O)c2O)c1,-9.9579,-6.9857,2.9722,-0.54,xtb_success
Cn1nccc1-c1cc(Cc2ccc(COCC(N)=O)cc2F)ccn1,-10.1404,-7.1551,2.9853,-0.534,xtb_success
COc1ccc(CN(C)CCn2nc(OC)cc2OC)cc1,-9.6092,-6.0039,3.6053,-0.325,xtb_success
NC(=O)Cc1ccc(Cc2ccnc(-c3ccccn3)c2)cc1,-9.9453,-7.4324,2.5129,-0.533,xtb_success
Cc1ccc(CN(Cc2ccc(C)cc2)CC(C)(C)O)cc1,-9.5913,-5.9541,3.6372,-0.495,xtb_success
CCO[C@H](c1cccc(F)c1)c1cc2cc(C)c(C)cc2[nH]c1=O,-10.386,-7.5226,2.8634,-0.561,xtb_success
Cc1ccc2cc(CCCCCCc3ccnn3C)c(=O)[nH]c2c1C,-10.3006,-7.3023,2.9983,-0.56,xtb_success
Cn1nccc1-c1cc(COCc2ccc(OCC(N)=O)cc2F)ccn1,-10.1781,-7.16,3.0181,-0.53,xtb_success
c1ccc(CCCCCc2cc(Cc3ccccn3)ccn2)nc1,-9.8973,-6.8558,3.0414,-0.269,xtb_success
Cc1ccc(/C=C\c2nccnc2CS(=O)(=O)C(C)C)cc1C,-10.0174,-7.7592,2.2582,-0.653,xtb_success
CC(C)(C)CCc1cc([C@@H](N)Cc2cccnc2Cl)ccn1,-9.9211,-7.1866,2.7346,-0.372,xtb_success


path: data/step3c_dft_refined.csv
content: restart,step,smiles,pIC50,QED,SA,MW,LogP,LogP_Penalty,Reward,EHOMO_ev,ELUMO_ev,gap_ev,esp_min,status,gap_score,esp_score,R_DFT,R0,R_total,rank_R0,rank_total,delta_rank,dft_effect
92,4,COCc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1,7.56830000000001,0.8602466628117768,1.6831262361766406,338.40700000000004,2.4312000000000005,0.0,8.830110707788233,-10.5525,-6.831,3.7214,-0.531,xtb_success,0.8151751792282891,0.7816666666666666,0.8051226254598023,8.830110707788233,9.152159757972154,2,1,-1,neutral
65,2,O=C([O-])Nc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1,7.624100000000004,0.9125577540115644,2.116560851561257,338.38700000000006,1.333099999999999,0.0,8.868722791849661,-9.8614,-6.6017,3.2597,-0.63,xtb_success,0.6848328320880999,0.6166666666666667,0.6643829824616698,8.868722791849661,9.13447598483433,1,2,1,neutral
57,8,CC(C)(C)c1ccc(CCCC2CCN(CC(N)=O)CC2)cc1,7.575000000000006,0.8728037983204814,2.036060205666141,316.48900000000003,3.504100000000001,0.0,8.80533349105581,-9.5768,-5.8259,3.7509,-0.547,xtb_success,0.8228088615653233,0.755,0.8024662030957261,8.80533349105581,9.1263199722941,5,3,-2,neutral
83,24,NC(=O)Cc1ccc(CCCCc2ccc(CC(N)=O)cc2)cc1,7.578100000000006,0.6934989076985447,1.794579848915122,324.424,2.3076,0.0,8.745391468957767,-10.4145,-6.0924,4.3222,-0.535,xtb_success,0.9441911867555394,0.775,0.8934338307288776,8.745391468957767,9.102765001249317,34,4,-30,physically_promoted
83,20,NC(=O)CCc1ccc(Cc2ccc(CCC(N)=O)cc2)cc1,7.5484000000000036,0.7821291998590602,1.773952447233773,310.397,2.1132,0.0,8.743794874322443,-10.3931,-6.0905,4.3025,-0.538,xtb_success,0.9409989255167123,0.77,0.8896992478616985,8.743794874322443,9.099674573467123,35,5,-30,physically_promoted
75,36,COCCc1cccc(Cc2cccc(OC)c2OC)c1OC,7.586300000000007,0.7468536561667555,2.1357542108436576,316.39700000000005,3.4921000000000024,0.0,8.743558452727438,-10.0644,-6.1234,3.941,-0.354,xtb_success,0.8691973103515618,0.8849999999999999,0.8739381172460932,8.743558452727438,9.093133699625875,36,6,-30,physically_promoted
93,16,COCCc1ccccc1CCc1ccccc1C(=O)N(C)C,7.560500000000011,0.784487413036907,2.037237761139515,311.425,3.3625000000000025,0.0,8.734421412321366,-10.56,-6.2235,4.3365,-0.546,xtb_success,0.9464576707053837,0.7566666666666666,0.8895203694937686,8.734421412321366,9.090229560118873,49,7,-42,physically_promoted
17,9,NC(=O)CCc1ccc(CCc2ccc(CC(N)=O)cc2)cc1,7.547200000000004,0.7801442554165988,1.8429740925004603,310.397,1.9174999999999995,0.0,8.734700237574543,-10.298,-6.021,4.2769,-0.544,xtb_success,0.9367309280188032,0.76,0.8837116496131622,8.734700237574543,9.088184897419808,48,8,-40,physically_promoted
95,9,COCc1ccc(Cc2ccc(CC[C@H]3CCOC3)cc2)cc1,7.59570000000001,0.7547518336376462,2.426119766970116,310.437,4.392900000000004,0.0,8.71233999678902,-10.4202,-6.1436,4.2766,-0.373,xtb_success,0.9366801175986128,0.9325,0.935426082319029,8.71233999678902,9.08651042971663,99,9,-90,physically_promoted
62,19,COCc1cc(Cc2ccc(OC)cc2)cc(CC(OC)OC)c1,7.627000000000013,0.6584987772648521,2.2852766953927333,330.4240000000001,3.5938000000000025,0.0,8.727721719093164,-10.1596,-6.1295,4.03,-0.36,xtb_success,0.8890404890652579,0.8999999999999999,0.8923283423456805,8.727721719093164,9.084653056031437,65,10,-55,physically_promoted
97,9,COCc1cc(Cc2ccc(OC)c(OC)c2)ccc1OC,7.58870000000001,0.7847780421267898,1.8234494117773288,302.37000000000006,3.449600000000002,0.0,8.738473421154193,-9.8673,-5.9779,3.8893,-0.343,xtb_success,0.8570947458450833,0.8575,0.8572163220915582,8.738473421154193,9.081359949990816,40,11,-29,physically_promoted
83,87,NC(=O)Cc1ccc(-c2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,7.592200000000004,0.7198180512365173,1.6156016992376117,344.414,3.076200000000001,0.0,8.790548855694503,-10.179,-6.9135,3.2655,-0.533,xtb_success,0.6865602584822832,0.7783333333333333,0.7140921809375982,8.790548855694503,9.076185728069543,6,12,6,neutral
63,9,COCc1ccc(COC)c(-c2cccc(COC)c2OC)c1,7.586000000000008,0.7420880017932135,2.257263796642473,316.39700000000005,3.8014000000000023,0.0,8.728724666960787,-10.4102,-6.4831,3.9271,-0.349,xtb_success,0.8659836060561378,0.8724999999999999,0.8679385242392963,8.728724666960787,9.075900076656506,62,13,-49,physically_promoted
23,6,COc1ccc(CN(CC(F)(F)F)c2cccc(OC)c2O)cc1OC,7.57150000000001,0.7977296668369451,2.339650291197138,371.3550000000001,3.986900000000004,0.0,8.736399804298769,-9.726,-5.998,3.728,-0.448,xtb_success,0.8168923135253332,0.9200000000000002,0.8478246194677332,8.736399804298769,9.075529652085862,44,14,-30,physically_promoted
49,11,CC(C)(C)c1ccc(Cc2cc(CCCC(N)=O)ccn2)cc1,7.567900000000009,0.8824987477291736,2.124930878743063,310.4409999999999,3.7779000000000016,0.0,8.77854736311954,-9.984,-6.6073,3.3767,-0.529,xtb_success,0.7193639492302826,0.785,0.7390547644611978,8.77854736311954,9.074169268904019,11,15,4,neutral
60,2,COc1cccc(CN2CCN(C(=O)c3c(C)n[nH]c3C3CCCCC3)CC2)c1,7.588100000000008,0.8364909075203448,2.351767668773972,396.53500000000025,3.732420000000003,0.0,8.771168686882785,-9.5414,-6.0241,3.5174,-0.554,xtb_success,0.7597522809136559,0.7433333333333333,0.7548265966395591,8.771168686882785,9.073099325538609,12,16,4,neutral
83,11,NC(=O)Cc1csc(CCc2ccc(CC3CCCCC3)cc2)n1,7.596200000000006,0.8240962002712514,2.2242459908032064,342.5080000000001,4.078900000000004,0.0,8.785823501055312,-10.4019,-7.1094,3.2925,-0.537,xtb_success,0.6945823625393659,0.7716666666666666,0.7177076537775561,8.785823501055312,9.072906562566335,9,17,8,neutral
83,9,NC(=O)CN(CCc1ccc(CC2CCCCC2)cc1)C1CCCCC1,7.599800000000009,0.7467013261466664,2.214373416589167,356.55400000000014,4.471900000000004,0.0,8.751713321414424,-9.6026,-5.8964,3.7061,-0.541,xtb_success,0.811174443461584,0.765,0.7973221104231087,8.751713321414424,9.070642165583667,27,18,-9,physically_promoted
49,10,CC(C)(C)c1ccc(CCc2nc(CCC(N)=O)cs2)cc1,7.543300000000006,0.8842216082509399,2.216883004097223,316.4699999999999,3.6437000000000017,0.0,8.76123342661813,-10.3969,-6.841,3.5559,-0.537,xtb_success,0.7705289119923288,0.7716666666666666,0.77087023839463,8.76123342661813,9.069581521975982,22,19,-3,neutral
83,3,CN(C(=O)NCC1CCN(C2CCCCC2)CC1)c1ccccc1,7.576800000000012,0.9097906940599232,2.1791114853087006,329.48799999999994,3.877100000000002,0.0,8.813784198499103,-9.2901,-6.3172,2.9729,-0.572,xtb_success,0.5983126705343828,0.7133333333333335,0.632818869374068,8.813784198499103,9.066911746248731,3,20,17,neutral
98,12,COCc1ccc(Cc2ccc(Cc3cc(OC)ccn3)cc2)cc1,7.613600000000011,0.6413053438422793,1.9602990760080448,333.431,4.418200000000003,0.0,8.738222764320346,-10.0806,-6.4429,3.6377,-0.351,xtb_success,0.7929598721204725,0.8775,0.8183219104843307,8.738222764320346,9.065551528514078,41,21,-20,physically_promoted
84,4,COCc1ccc(CCN2CCN(C(=O)C3(OC)CCCCC3)CC2)cc1,7.635600000000008,0.7359856256424561,2.3987460801812155,374.52500000000026,2.8690000000000007,0.0,8.763718204803114,-9.4291,-5.989,3.4401,-0.533,xtb_success,0.7377420794914477,0.7783333333333333,0.7499194556440134,8.763718204803114,9.063685987060719,20,22,2,neutral
83,19,NC(=O)CCc1ccc(Cc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,7.604300000000006,0.5910238398575833,1.882281841054727,386.4950000000001,3.313900000000001,0.0,8.711583735823325,-10.3051,-6.1593,4.1458,-0.535,xtb_success,0.9128285486628364,0.775,0.8714799840639853,8.711583735823325,9.060175729448918,101,23,-78,physically_promoted
69,2,COc1cccc(NC(=O)N2C[C@H](OC3CCCCC3)O[C@@H](C)C2)c1,7.58640000000001,0.902663676442592,3.071436435019252,348.4430000000001,3.6232000000000015,0.0,8.730588194719381,-10.0666,-6.211,3.8556,-0.547,xtb_success,0.8489912321427748,0.755,0.8207938624999422,8.730588194719381,9.058905739719357,55,24,-31,physically_promoted
83,28,NC(=O)Cc1ccc(Cc2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,7.582700000000009,0.680119200920715,1.7610708889472235,358.44100000000003,3.000000000000001,0.0,8.746652511565642,-10.2365,-6.6417,3.5949,-0.534,xtb_success,0.7813061166102528,0.7766666666666666,0.7799142816271769,8.746652511565642,9.058618224216513,33,25,-8,physically_promoted
84,2,COCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,7.548300000000011,0.8681648101470093,1.812635754604143,311.38500000000005,2.1904000000000003,0.0,8.78638480843557,-9.7007,-6.5897,3.111,-0.542,xtb_success,0.6401580852031392,0.7633333333333333,0.6771106596421974,8.78638480843557,9.057229072292449,8,26,18,neutral
6,7,CCCc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,7.538300000000006,0.8222211693311551,2.0757121287430635,310.397,2.3617,0.0,8.723564890907564,-10.3175,-6.4575,3.8601,-0.534,xtb_success,0.8500828180449517,0.7766666666666666,0.8280579726314661,8.723564890907564,9.05478807996015,73,27,-46,physically_promoted
93,8,COCc1ccc(Cc2ccc(C(=O)N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1,7.631900000000006,0.5709923512785856,1.9879531101754484,442.5590000000002,4.330420000000004,0.0,8.718600864621754,-10.5749,-6.6625,3.9124,-0.535,xtb_success,0.8625525365410728,0.775,0.8362867755787509,8.718600864621754,9.053115574853255,85,28,-57,physically_promoted
83,25,NC(=O)Cc1ccc(CCCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,7.617400000000006,0.5455922130581462,1.8742474596458845,400.5220000000001,3.508300000000002,0.0,8.70277136056449,-10.3085,-6.1429,4.1656,-0.535,xtb_success,0.916651502365926,0.775,0.8741560516561482,8.70277136056449,9.05243378122695,113,29,-84,physically_promoted
41,2,COc1ccc(CC2CCN(C(=O)c3c(NC(C)=O)sc4c3CCC4)CC2)cc1,7.617300000000008,0.7966027597978272,2.257344624950326,412.5550000000003,4.298700000000004,0.0,8.789866917403888,-10.0514,-7.0104,3.041,-0.557,xtb_success,0.6189627876417684,0.7383333333333333,0.6547739513492379,8.789866917403888,9.051776497943584,7,30,23,neutral
73,8,CC(C)(C)c1ccc(CCCc2cc(CCCC(N)=O)ccn2)cc1,7.585500000000009,0.7771452600368048,2.168340247165654,338.49499999999995,4.362400000000003,0.0,8.757238605301847,-9.933,-6.5721,3.3609,-0.53,xtb_success,0.7147438149588755,0.7833333333333333,0.7353206704712129,8.757238605301847,9.051366873490332,25,31,6,neutral
63,11,COCc1cccc(Cc2cccc(OC)c2COC)c1OC,7.549800000000006,0.7456607805751801,2.2916022581809354,316.39700000000005,3.5874000000000024,0.0,8.690877210197922,-10.2888,-6.2366,4.0523,-0.35,xtb_success,0.8938056588737778,0.8749999999999999,0.8881639612116444,8.690877210197922,9.046142794682579,147,32,-115,physically_promoted
93,14,COCCc1ccccc1CN1CCN(C(=O)C(C)(C)OC)CC1,7.581100000000007,0.7642293515008574,2.284076432003795,334.4600000000001,1.9447,0.0,8.734807032550055,-9.5928,-6.0339,3.5589,-0.539,xtb_success,0.7713630369080151,0.7683333333333333,0.7704541258356106,8.734807032550055,9.0429886828843,47,33,-14,physically_promoted
23,5,COc1ccc(CN(CCc2nccn2C)CC(F)(F)F)cc1,7.541400000000007,0.7829741873705385,2.340705878743064,327.35,3.035700000000001,0.0,8.69881650581097,-10.0043,-6.0984,3.906,-0.337,xtb_success,0.8610484537546877,0.8425,0.8554839176282814,8.69881650581097,9.041010072862283,122,34,-88,physically_promoted
83,26,NC(=O)CCc1ccc(Cc2ccc(CCc3ccc(CC(N)=O)cc3)cc2)cc1,7.611500000000006,0.5455922130581462,1.9066947366935756,400.5220000000001,3.508300000000002,0.0,8.693626632859722,-10.2927,-6.1759,4.1169,-0.534,xtb_success,0.9071175798692539,0.7766666666666666,0.8679823059084777,8.693626632859722,9.040819555223113,136,35,-101,physically_promoted
62,10,COCCN(COC)Cc1ccc(Cc2ccc(COC)cc2)cc1,7.639500000000011,0.5846591952293336,2.173751236176642,343.4670000000001,3.4761000000000024,0.0,8.714454473997012,-9.7468,-6.1389,3.6078,-0.352,xtb_success,0.7848382722788563,0.8799999999999999,0.8133867905951992,8.714454473997012,9.039809190235092,94,36,-58,physically_promoted
23,10,CCCc1c(Cc2ccc(OC)c(OC)c2)cccc1OC,7.5728000000000115,0.7645808105128725,1.8709908509832829,300.398,4.255700000000004,0.0,8.6940222153078,-10.1347,-6.1983,3.9364,-0.342,xtb_success,0.8681371064986224,0.855,0.8641959745490357,8.6940222153078,9.039700605127415,134,37,-97,physically_promoted
23,16,COCc1ccc(Cc2cccc(OC)c2OC)cc1OC,7.552500000000008,0.7847780421267898,1.9624938286507767,302.37000000000006,3.449600000000003,0.0,8.688368979466846,-10.1068,-6.097,4.0098,-0.345,xtb_success,0.8846510504544914,0.8624999999999999,0.8780057353181439,8.688368979466846,9.039571273594104,155,38,-117,physically_promoted
6,24,NC(=O)Cc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,7.568600000000006,0.6824569725376011,2.187976859934075,325.368,0.4369999999999997,0.0,8.6910308002754,-10.3496,-6.2187,4.1309,-0.535,xtb_success,0.9099033888101112,0.775,0.8694323721670778,8.6910308002754,9.03880374914223,146,39,-107,physically_promoted
99,4,CCN(CCc1ccccc1)S(=O)(=O)Cc1ccc(F)cc1,7.53050000000001,0.7850503304346537,1.9122657889485437,321.417,3.220100000000002,0.0,8.731798586322483,-10.5585,-6.7499,3.8086,-0.645,xtb_success,0.8374202489093391,0.5916666666666667,0.7636941742365373,8.731798586322483,9.037276256017098,54,40,-14,physically_promoted
42,7,Cn1nccc1COc1c(Cl)cc(CC(N)=O)cc1Cl,7.505300000000004,0.920619100435908,2.469743207978849,314.172,2.3337000000000003,0.0,8.711865133680258,-10.7236,-6.9807,3.7429,-0.522,xtb_success,0.8207493198861513,0.7966666666666666,0.8135245239203058,8.711865133680258,9.03727494324838,100,41,-59,physically_promoted
97,12,COCc1ccc(Cc2ccc(OC)c(OC)c2)c(OC)c1,7.552900000000009,0.7847780421267898,1.824197550735143,302.37000000000006,3.449600000000002,0.0,8.70259860725841,-9.8694,-6.1315,3.7379,-0.349,xtb_success,0.8194580668876703,0.8724999999999999,0.8353706468213691,8.70259860725841,9.036746865986958,115,42,-73,physically_promoted
43,2,COCc1ccc(OC)c(C(=O)N2CCN(c3ccccc3)CC2)c1,7.5338000000000065,0.8393225038231562,1.8332012361766417,340.42300000000006,2.804000000000001,0.0,8.770141128293922,-9.4403,-6.4112,3.0291,-0.537,xtb_success,0.615355055806391,0.7716666666666666,0.6622485390644737,8.770141128293922,9.035040543919711,15,43,28,neutral
93,21,COCCCc1ccccc1Cc1ccccc1C(=O)N(C)C,7.541300000000006,0.731805225670205,2.0185518439797505,311.42500000000007,3.558200000000002,0.0,8.690748910353987,-10.5449,-6.4567,4.0881,-0.546,xtb_success,0.9012746847941426,0.7566666666666666,0.8578922793558997,8.690748910353987,9.033905822096347,148,44,-104,physically_promoted
97,3,COCc1ccc(Cc2ccccn2)cc1C(=O)N1CCCCC1,7.537200000000009,0.8458701984966871,2.1256475292647448,324.4240000000002,3.4449000000000023,0.0,8.74757034632188,-10.059,-6.7418,3.3172,-0.552,xtb_success,0.7018911247031129,0.7466666666666666,0.7153237872921789,8.74757034632188,9.03369986123875,32,45,13,neutral
83,18,NC(=O)CCc1ccc(CCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,7.602200000000005,0.5455922130581462,1.9066947366935756,400.5220000000001,3.508300000000002,0.0,8.68432663285972,-10.2817,-6.1433,4.1384,-0.534,xtb_success,0.9113809338502874,0.7766666666666666,0.8709666536952011,8.68432663285972,9.032713294337801,171,46,-125,physically_promoted
61,20,Cc1cccc(Cc2ccc(C[C@@H]3CCN(C)C3=O)cc2F)c1,7.547700000000005,0.8419975897111515,2.692506985905027,311.4,3.745720000000003,0.0,8.684764960462998,-10.5221,-6.3726,4.1495,-0.542,xtb_success,0.913548528157451,0.7633333333333333,0.8684839697102157,8.684764960462998,9.032158548347084,170,47,-123,physically_promoted
95,12,COCc1ccc(Cc2ccc(CCC(=O)C(C)(C)OC)cc2)cc1,7.608800000000009,0.6806229775078732,2.189166840572246,340.463,4.350500000000004,0.0,8.730194804696723,-10.372,-7.2105,3.1615,-0.412,xtb_success,0.6553995159659277,0.9800000000000002,0.7527796611761495,8.730194804696723,9.031306669167183,56,48,-8,physically_promoted
84,3,COCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1,7.553800000000012,0.8703710270441913,1.6438015410564972,310.39700000000005,2.7954000000000008,0.0,8.806330878532746,-9.2905,-6.737,2.5535,-0.542,xtb_success,0.4732316418729899,0.7633333333333333,0.5602621493110929,8.806330878532746,9.030435738257184,4,49,45,neutral
10,4,CC(=O)N1CC[C@H](C(=O)NCc2ccc(OC(C)C)cc2)C1,7.514300000000007,0.9044162929947808,2.3246476134781204,304.39000000000004,1.9584,0.0,8.68647742869546,-10.2079,-6.0972,4.1108,-0.554,xtb_success,0.9058925483752636,0.7433333333333333,0.8571247838626844,8.68647742869546,9.029327342240533,164,50,-114,physically_promoted
50,6,CCc1ccc([C@@H]2CCS(=O)(=O)C2)cc1-c1ccc(F)c(F)c1,7.580700000000008,0.8456626066774071,2.817396930431654,336.403,4.096300000000004,0.0,8.721791610295547,-10.727,-6.9274,3.7996,-0.646,xtb_success,0.835169968296208,0.59,0.7616189778073457,8.721791610295547,9.026439201418485,76,51,-25,physically_promoted
89,3,CCN(C1CCOCC1)C1CN(CCc2ccccc2Cl)C1,7.572800000000009,0.8002805417200606,2.485734346197747,322.88,3.067600000000001,0.0,8.724366836240264,-9.5481,-6.236,3.3122,-0.351,xtb_success,0.7004140596698497,0.8775,0.7535398417688948,8.724366836240264,9.025782772947823,71,52,-19,physically_promoted
39,11,CCCc1ccc(-c2ccc(CC[C@](C)(O)C(=O)[O-])cc2)cc1,7.582900000000002,0.8550506790922255,2.748386834277808,311.40099999999995,2.7396000000000003,0.0,8.720906909615032,-9.6603,-6.5053,3.155,-0.415,xtb_success,0.653440939938759,0.975,0.7499086579571312,8.720906909615032,9.020870372797884,80,53,-27,physically_promoted
43,6,CCN(Cc1ccc(-c2ccccn2)cc1)C(=O)C(C)(C)OC,7.589600000000011,0.8193438369774834,2.233056359512295,312.41300000000007,3.522100000000002,0.0,8.764519784147225,-9.9847,-7.0941,2.8905,-0.533,xtb_success,0.5733558179540577,0.7783333333333333,0.6348490725678404,8.764519784147225,9.018459413174362,19,54,35,neutral
86,2,COc1ccc(CNC(=O)[C@H]2CCCN(C(=O)N3CCN(C(=O)c4ccccc4C)CC3)C2)cc1,7.595400000000004,0.7165682655727883,2.6135217490933016,478.5930000000003,2.9098200000000007,0.0,8.692331957877068,-10.1398,-6.2227,3.9171,-0.58,xtb_success,0.8636531381581608,0.7000000000000001,0.8145571967107126,8.692331957877068,9.018154836561353,139,55,-84,physically_promoted
73,18,NC(=O)CCCc1ccc(Cc2cc(CC(N)=O)ccn2)cc1,7.574000000000004,0.7725631584256973,2.1578611930921774,311.38499999999993,1.508199999999999,0.0,8.7297614387261,-10.055,-6.7592,3.2958,-0.534,xtb_success,0.6955605546872502,0.7766666666666666,0.719892388281075,8.7297614387261,9.01771839403853,58,56,-2,neutral
60,3,COc1cccc(Cc2ccc(CC(=O)C(C)(C)N3CCOCC3)cc2)c1,7.616900000000006,0.7506997194137011,2.3158374503495107,367.48900000000015,3.508400000000002,0.0,8.760666114671906,-9.7642,-7.132,2.6322,-0.418,xtb_success,0.49618342854858766,0.9700000000000002,0.6383283999840114,8.760666114671906,9.015997474665511,23,57,34,neutral
17,10,NC(=O)CCc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,7.626300000000008,0.6349259130142562,2.1490646600472783,373.456,2.785100000000001,0.0,8.728856490502409,-10.0325,-6.767,3.2655,-0.532,xtb_success,0.6865602584822832,0.78,0.7145921809375981,8.728856490502409,9.014693362877448,61,58,-3,neutral
83,15,NC(=O)CCc1ccc(-c2ccc(CC(N)=O)cc2)cc1CC(N)=O,7.594800000000004,0.6582124336880412,2.2127937110930294,339.3950000000001,0.8270999999999997,0.0,8.70262684573472,-10.2622,-6.6413,3.6209,-0.551,xtb_success,0.788407964814628,0.7483333333333333,0.7763855753702396,8.70262684573472,9.013181075882816,114,59,-55,physically_promoted
73,5,Cc1ccc(N(CCC(C)(C)C)Cc2ccc(CC(N)=O)cc2)cc1,7.561800000000008,0.8096435493774401,2.150295383333832,338.49500000000006,4.465620000000003,0.0,8.751592236355345,-9.1636,-6.2032,2.9604,-0.533,xtb_success,0.5945229141666839,0.7783333333333333,0.6496660399166787,8.751592236355345,9.011458652322016,28,60,32,neutral
29,2,Cc1ccc(C(=O)NC(=O)CCC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1,7.561300000000012,0.9148300748459736,2.784879148995417,342.4390000000001,2.822720000000001,0.0,8.740227122523457,-10.7328,-7.6529,3.0799,-0.527,xtb_success,0.6307485431022518,0.7883333333333333,0.6780239801715762,8.740227122523457,9.011436714592088,38,61,23,neutral
62,7,CCCc1ccc(CN(OC)C(=O)c2ccc(OC)cc2)cc1,7.540800000000008,0.7288030425516817,2.010755394275609,313.397,3.8515000000000033,0.0,8.695443968300701,-10.5225,-6.9131,3.6095,-0.526,xtb_success,0.7853025030309713,0.79,0.7867117521216799,8.695443968300701,9.010128669149372,132,62,-70,physically_promoted
73,11,NC(=O)CCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,7.555600000000004,0.7689132732947446,2.204593828650776,317.414,1.3739999999999994,0.0,8.718260668608979,-10.4532,-7.1074,3.3458,-0.537,xtb_success,0.7103146735136003,0.7716666666666666,0.7287202714595202,8.718260668608979,9.009748777192787,86,63,-23,physically_promoted
60,27,COCc1cc(Cc2cc(Cc3cccc(C)c3)ccn2)ccn1,7.604700000000008,0.6857636016916552,2.2808055512427643,318.42,4.113020000000003,0.0,8.719002090341077,-10.0827,-6.8648,3.2179,-0.341,xtb_success,0.672344076261045,0.8525,0.7263908533827315,8.719002090341077,9.009558431694169,83,64,-19,physically_promoted
23,2,COc1ccc(CN(C)C(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1,7.549200000000009,0.9250191385618104,2.271442664748072,340.3790000000002,2.1747000000000005,0.0,8.784565302806106,-10.3255,-7.8021,2.5234,-0.539,xtb_success,0.4645465804111726,0.7683333333333333,0.5556826062878208,8.784565302806106,9.006838345321235,10,65,55,neutral
2,14,NC(=O)Cc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,7.596700000000006,0.6773624300725871,2.1426688189808782,359.429,2.3950000000000005,0.0,8.72111433313821,-10.0519,-6.7912,3.2607,-0.533,xtb_success,0.6851307649166615,0.7783333333333333,0.7130915354416629,8.72111433313821,9.006350947314875,78,66,-12,physically_promoted
65,19,COc1cc(Cc2ccccn2)ccc1CCCc1ccccn1,7.614500000000009,0.6529821151221303,2.0764598895804856,318.42,4.251300000000003,0.0,8.732845913222544,-9.899,-6.7275,3.1715,-0.296,xtb_success,0.658410599251647,0.7399999999999999,0.6828874194761528,8.732845913222544,9.006000881013005,53,67,14,neutral
7,10,CCCCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,7.579300000000009,0.8131408468716683,2.093561312739862,302.4429999999999,3.298700000000001,0.0,8.716726524800132,-10.4229,-7.1076,3.3153,-0.537,xtb_success,0.7013299897645461,0.7716666666666666,0.7224309928351822,8.716726524800132,9.005698921934204,90,68,-22,physically_promoted
83,12,NC(=O)CCCc1ccc(Cc2nc(CC(N)=O)cs2)cc1,7.544800000000001,0.7726704365704022,2.2081826623976752,317.414,1.5697,0.0,8.708980366872115,-10.511,-7.106,3.405,-0.537,xtb_success,0.7276005146594344,0.7716666666666666,0.7408203602616041,8.708980366872115,9.005308510976757,104,69,-35,physically_promoted
65,9,O=C([O-])c1ccccc1Cc1ccc(CC(=O)C2CCCCC2)cc1,7.537000000000003,0.8134199314554403,2.349966620792028,335.4230000000001,3.3328000000000024,0.0,8.70871330364852,-10.6068,-7.3206,3.2861,-0.491,xtb_success,0.6926838067360463,0.8483333333333334,0.7393786647152324,8.70871330364852,9.004464769534613,105,70,-35,physically_promoted
93,4,COCc1ccc(C(=O)N2CCC[C@H](N(C)Cc3ccccc3C)C2)cc1,7.595100000000007,0.7777886241439987,2.4885890727174207,366.50500000000005,3.878020000000003,0.0,8.735135404800264,-9.586,-6.4986,3.0874,-0.545,xtb_success,0.633018997778507,0.7583333333333333,0.6706132984449549,8.735135404800264,9.003380724178246,46,71,25,neutral
50,7,CCCc1ccc(-c2ccc(F)c(F)c2)cc1[C@@H]1CCS(=O)(=O)C1,7.597500000000009,0.814277698649765,2.847931282486874,350.4300000000001,4.486400000000004,0.0,8.719845721076204,-10.6456,-7.1455,3.5001,-0.647,xtb_success,0.7548679080612504,0.5883333333333334,0.7049075356428752,8.719845721076204,9.001808735333354,81,72,-9,physically_promoted
63,6,COCc1ccc(Cc2ccc(OC)cc2)cc1-c1ccccn1,7.591700000000011,0.6704121399149667,1.9903864303636445,319.404,4.494400000000004,0.0,8.72779638624464,-10.0153,-7.0079,3.0074,-0.345,xtb_success,0.6087748129032526,0.8624999999999999,0.6848923690322768,8.72779638624464,9.00175333385755,64,73,9,neutral
40,8,COCc1ccc(Cc2ccc(Cc3ccccn3)cc2)cc1,7.598600000000007,0.6727136968814232,1.82097280464804,303.40500000000003,4.409600000000004,0.0,8.699270131106182,-10.0006,-6.6977,3.303,-0.352,xtb_success,0.6976929832921607,0.8799999999999999,0.7523850883045125,8.699270131106182,9.000224166427987,121,74,-47,physically_promoted
80,10,Cc1ccc(CN(Cc2ccc(C)cc2)CC(C)(C)O)cc1,7.5348000000000095,0.8683013469779669,1.9544302928740205,297.442,4.076540000000003,0.0,8.67674250238496,-9.5913,-5.9541,3.6372,-0.495,xtb_success,0.7928248276868787,0.8416666666666667,0.807477379380815,8.67674250238496,8.999733454137285,194,75,-119,physically_promoted
2,10,CCc1ccc(Cc2cc(OC(=O)COCC(N)=O)ccn2)cc1,7.591600000000004,0.7438916571118338,2.2978115370216923,328.36799999999994,1.6420999999999994,0.0,8.733764674853752,-10.3315,-7.3299,3.0015,-0.52,xtb_success,0.6069855576221086,0.8,0.664889890335476,8.733764674853752,8.999720630987943,51,76,25,neutral
41,14,NC(=O)Cc1ccc(-c2ccc(Cc3nc(CC(N)=O)cs3)cc2)cc1,7.599900000000004,0.6725521497213833,2.1736116100457803,365.458,2.4565,0.0,8.718814913856118,-10.3232,-7.12,3.2032,-0.537,xtb_success,0.66793709435969,0.7716666666666666,0.699055966051783,8.718814913856118,8.998437300276832,84,77,-7,neutral
63,5,COCc1ccc(Cc2ccc(OC)cc2)c(-c2cc(OC)ccn2)c1,7.584200000000006,0.6294797055892905,2.10466948946366,349.43000000000006,4.5030000000000046,0.0030000000000045,8.685472903848282,-10.0733,-6.6141,3.4592,-0.349,xtb_success,0.7432237913145958,0.8724999999999999,0.7820066539202171,8.685472903848282,8.99827556541637,167,78,-89,physically_promoted
65,7,O=C([O-])c1ccccc1-c1ccc(CCC(=O)C2CCCCC2)cc1,7.519700000000003,0.8066227904085596,2.3073781592535667,335.4230000000001,3.799100000000003,0.0,8.692273579278925,-10.6217,-7.2373,3.3844,-0.484,xtb_success,0.7216100232622672,0.8600000000000001,0.763127016283587,8.692273579278925,8.99752438579236,140,79,-61,physically_promoted
1,0,Cc1cccc(Cl)c1NC(=O)N1CCCN(C2CCSCC2)CC1,7.533500000000006,0.8548512934943298,2.392654208672294,367.94600000000025,4.083620000000003,0.0,8.72166022587994,-9.5557,-6.3476,3.2081,-0.56,xtb_success,0.6694068874618496,0.7333333333333333,0.6885848212232947,8.72166022587994,8.997094154369258,77,80,3,neutral
18,2,CN(C)C(=O)c1cccc(-c2ccc(N)cc2Br)c1N,7.534500000000007,0.829557898259058,2.281772205647849,334.21700000000004,2.9823000000000004,0.0,8.72110172856475,-9.7503,-6.5441,3.2062,-0.564,xtb_success,0.6688370607139469,0.7266666666666668,0.6861859424997628,8.72110172856475,8.995576105564655,79,81,2,neutral
3,2,CC1CCC(NC(=O)N(C)C(=O)Oc2cccc3[nH]ccc23)CC1,7.515700000000002,0.8776036928218202,2.564661537021692,329.4000000000001,3.8868000000000023,0.0,8.698035692708743,-10.1448,-6.7771,3.3677,-0.52,xtb_success,0.7167340617849955,0.8,0.7417138432494969,8.698035692708743,8.994721230008542,127,82,-45,physically_promoted
6,38,NC(=O)Cc1ccc(-c2ccc(N3C(=O)CC4(CCCCC4)C3=O)cc2)cc1,7.595200000000005,0.8281474529054537,2.7398056155820214,376.4560000000001,3.595200000000002,0.0,8.73529316489453,-10.4227,-7.4711,2.9516,-0.532,xtb_success,0.5918554655127313,0.78,0.6482988258589119,8.73529316489453,8.994612695238095,45,83,38,neutral
23,4,COc1ccc(CN(C)CCn2nc(OC)cc2OC)cc1,7.587700000000011,0.7467877572093002,2.4238454415540023,305.37800000000004,2.0409,0.0,8.676850098184213,-9.6092,-6.0039,3.6053,-0.325,xtb_success,0.7841550492770647,0.8125,0.7926585344939453,8.676850098184213,8.993913511981791,192,84,-108,physically_promoted
73,6,CC(C)(C)c1ccc(CCCc2nc(CC(N)=O)cs2)cc1,7.484400000000003,0.8842216082509399,2.1961069637441337,316.4699999999999,3.6437000000000017,0.0,8.704411030653436,-10.3598,-7.0555,3.3043,-0.536,xtb_success,0.6980777370774089,0.7733333333333333,0.7206544159541862,8.704411030653436,8.99267279703511,111,85,-26,physically_promoted
95,16,COCc1ccc(Cc2ccc(Cc3nc(OC)cs3)cc2)cc1,7.6034000000000095,0.635861344818333,2.2159323644295785,339.46,4.479700000000004,0.0,8.699737435966217,-10.2836,-7.1126,3.171,-0.352,xtb_success,0.6582601079050703,0.8799999999999999,0.7247820755335491,8.699737435966217,8.989650266179636,119,86,-33,physically_promoted
29,4,COc1cc(C(=O)N(CC(N)=O)c2ccc(F)c(F)c2)ccn1,7.516600000000008,0.9041125946253368,2.349133179567241,321.283,1.5005,0.0,8.733742979355952,-10.5685,-7.723,2.8455,-0.514,xtb_success,0.5597674881244523,0.81,0.6348372416871166,8.733742979355952,8.9876778760308,52,87,35,neutral
35,3,CCc1ccc(C(=O)N2CCN([C@H](C)CC(=O)Nc3cccc(C)c3)CC2)cc1C,7.584300000000009,0.7862547440233777,2.5989496311300773,407.55800000000016,4.040940000000003,0.0,8.71753240889869,-9.657,-6.5398,3.1172,-0.55,xtb_success,0.6420320977799392,0.75,0.6744224684459574,8.71753240889869,8.987301396277072,87,88,1,neutral
62,5,CCCN(Cc1ccc(OC)cc1)C(=O)N1CCN(c2ccccc2)CC1,7.519400000000003,0.7780226210988876,1.9357928257433468,367.49300000000005,3.849400000000003,0.0,8.714832027975113,-9.2723,-6.0998,3.1725,-0.56,xtb_success,0.6587115616601774,0.7333333333333333,0.6810980931621241,8.714832027975113,8.987271265239963,92,89,-3,neutral
31,10,CC(C)(C)c1ccc(-c2cc(Cc3cc(CC(N)=O)ccn3)ccn2)cc1,7.587100000000004,0.7467504056198662,2.319730415279317,359.473,4.059700000000002,0.0,8.728502161282005,-9.9394,-7.0049,2.9346,-0.529,xtb_success,0.5867041175045729,0.785,0.646192882253201,8.728502161282005,8.986979314183285,63,90,27,neutral
99,9,CCc1ccc(Cc2ccccn2)cc1CCc1ccc(CC(N)=O)cc1,7.586400000000008,0.6603797070461395,2.181418269530329,358.4850000000001,4.047800000000002,0.0,8.698448026570045,-9.9867,-6.687,3.2997,-0.536,xtb_success,0.6967159307125804,0.7733333333333333,0.7197011514988063,8.698448026570045,8.986328487169567,125,91,-34,physically_promoted
5,14,CC(C)(C)CCc1ccc(/C=C\c2cc(CC(N)=O)ccn2)cc1,7.544700000000007,0.8636921563423305,2.3962468108786528,322.452,4.258500000000002,0.0,8.736921397083307,-10.0462,-7.24,2.8062,-0.523,xtb_success,0.5479370861064331,0.795,0.6220559602745032,8.736921397083307,8.985743781193108,43,92,49,neutral
93,15,COCCc1ccccc1Cc1ccccc1CC(=O)C(C)(C)OC,7.575000000000008,0.691949776053082,2.428487719693127,340.4630000000001,4.002900000000003,0.0,8.678126116057236,-10.2725,-7.0247,3.2478,-0.416,xtb_success,0.6812842868159766,0.9733333333333335,0.7688990007711837,8.678126116057236,8.985685716365708,187,93,-94,physically_promoted
39,15,CCCc1ccc(-c2ccc(CCC[C@](C)(O)C(=O)[O-])cc2)cc1,7.557400000000002,0.8109515322982642,2.762442648732568,325.428,3.129700000000001,0.0,8.686631501275876,-9.6363,-6.5001,3.1362,-0.416,xtb_success,0.6477705045527611,0.9733333333333335,0.7454393531869328,8.686631501275876,8.98480724255065,162,94,-68,physically_promoted
40,7,COCc1ccc(Cc2ccc(-c3ccccn3)cc2OC)cc1,7.569200000000007,0.6704121399149667,1.8952791776163915,319.4040000000001,4.494400000000003,0.0,8.714807111519361,-10.0211,-7.0914,2.9297,-0.352,xtb_success,0.5852198085278688,0.8799999999999999,0.6736538659695082,8.714807111519361,8.984268657907165,93,95,2,neutral
71,1,O=C(Nc1cc(F)ccc1Cl)c1ccc(-c2cncnc2)cc1,7.558400000000007,0.7844706749215086,1.880617395351457,327.746,4.188400000000002,0.0,8.762573597925616,-10.2484,-7.8998,2.3486,-0.482,xtb_success,0.41530576579338085,0.8633333333333334,0.5497140360553665,8.762573597925616,8.982459212347763,21,96,75,neutral
65,10,O=C([O-])c1ccc(Cc2ccc(CC(=O)C3CCCCC3)cc2)cc1,7.521700000000002,0.8134199314554404,2.304357005407411,335.423,3.3328000000000024,0.0,8.697974265186982,-10.6127,-7.4416,3.1712,-0.501,xtb_success,0.6583203052529689,0.8316666666666667,0.7103242136770782,8.697974265186982,8.982103950657812,128,97,-31,physically_promoted
35,1,CCS(=O)(=O)[C@H](C)C(=O)Nc1ccc(Cc2ccon2)cc1,7.548900000000006,0.8786609330244343,2.9404791393293177,322.386,2.0271,0.0,8.694182552579292,-10.5766,-7.0588,3.5179,-0.631,xtb_success,0.7598930713062445,0.615,0.7164251499143711,8.694182552579292,8.980752612545041,133,98,-35,physically_promoted
62,23,COCc1cc(Cc2cc(Cc3ccc(OC)cc3)ccn2)ccn1,7.584300000000008,0.6588733890081826,2.2240019211081474,334.419,3.813200000000003,0.0,8.691336502393284,-10.0678,-6.8745,3.1933,-0.344,xtb_success,0.664965172917734,0.8599999999999999,0.7234756210424138,8.691336502393284,8.98072675081025,143,99,-44,physically_promoted
76,3,COc1ccc(Cc2cc(C(CC(N)=O)CC(N)=O)ccn2)cc1F,7.565200000000004,0.7580817839668424,2.504778995373968,345.374,1.6545,0.0,8.693762992446029,-10.0466,-6.7651,3.2815,-0.534,xtb_success,0.6913180533837774,0.7766666666666666,0.7169226373686441,8.693762992446029,8.980532047393487,135,100,-35,physically_promoted
93,6,COCc1ccc(CN2CCN(C(=O)c3c(C)n[nH]c3N(C)C3CCCCC3)CC2)cc1,7.596600000000007,0.7142817004660671,2.6270714413925926,439.6040000000003,3.591420000000002,0.0,8.69103370609378,-9.4568,-6.0697,3.387,-0.565,xtb_success,0.7223676024441409,0.7250000000000001,0.7231573217108986,8.69103370609378,8.980296634778139,145,101,-44,physically_promoted
44,14,CCc1ccc(Cc2cc(CC(N)=O)ccn2)cc1-c1ccccn1,7.557000000000003,0.7531036649029584,2.349628159253566,331.419,3.324600000000001,0.0,8.698589016526125,-10.0155,-6.8157,3.1997,-0.529,xtb_success,0.666886767564085,0.785,0.7023207372948594,8.698589016526125,8.979517311444068,123,102,-21,physically_promoted
92,7,COCCC(=O)N1CCN(C(=O)C2CCN(c3nc(C4CCCCC4)cs3)CC2)CC1,7.606500000000006,0.6690303324248044,2.5604283189870127,448.6330000000004,3.1145000000000014,0.0,8.684972334313706,-9.5339,-6.1656,3.3683,-0.532,xtb_success,0.7169095397609484,0.78,0.7358366778326638,8.684972334313706,8.97930700544677,169,103,-66,physically_promoted
3,3,CCC(C)(C)c1ccc(C(=O)NC(=O)N(C)N2CCO[C@H](C)C2)cc1,7.584200000000009,0.9096912764618712,3.1936513659195302,347.4590000000001,2.791500000000001,0.0,8.719680501638992,-10.3577,-7.4405,2.9172,-0.517,xtb_success,0.5814344843551081,0.805,0.6485041390485757,8.719680501638992,8.979082157258421,82,104,22,neutral
71,2,O=C(Cc1ccc(-c2cncnc2)cc1)N1CCC2(CCCCC2)C1,7.595300000000008,0.8552428723207139,2.80244848589018,335.4510000000002,3.8689000000000022,0.0,8.742676587571346,-10.1807,-7.4727,2.7079,-0.552,xtb_success,0.5185518266974325,0.7466666666666666,0.5869862786882027,8.742676587571346,8.977471099046626,37,105,68,neutral
29,15,CCCc1cc(-c2ccc(CC(N)=O)cc2CC(N)=O)ccn1,7.540300000000002,0.8145486458612581,2.363820301819988,311.38499999999993,1.7567,0.0,8.696458271571098,-9.9408,-6.7409,3.1999,-0.531,xtb_success,0.6669467967436061,0.7816666666666666,0.7013627577205243,8.696458271571098,8.977003374659308,131,106,-25,physically_promoted
94,2,COCc1ccc(C(=O)c2ccc(N3CCCCC3)nc2)cc1,7.581900000000012,0.7933654248920186,1.928482597313673,310.39699999999993,3.4493000000000027,0.0,8.76745997183094,-9.9685,-7.7484,2.2201,-0.488,xtb_success,0.3806098283112525,0.8533333333333334,0.5224268798178767,8.76745997183094,8.97643072375809,18,107,89,neutral
17,12,NC(=O)Cc1ccc(Cc2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,7.590600000000004,0.6336951557496701,2.201025813893432,373.456,2.3187999999999995,0.0,8.687344996485496,-10.0451,-6.7537,3.2914,-0.534,xtb_success,0.6942561842643811,0.7766666666666666,0.7189793289850668,8.687344996485496,8.974936728079523,160,108,-52,physically_promoted
5,13,CC(C)(C)Cc1ccc(Cc2cc(CC(N)=O)ccn2)cc1CC(N)=O,7.550100000000002,0.7987595459536585,2.615040540384572,353.46600000000007,2.3166,0.0,8.687975718938375,-10.0713,-6.7982,3.2731,-0.531,xtb_success,0.6888216111763221,0.7816666666666666,0.7166751278234255,8.687975718938375,8.974645770067745,156,109,-47,physically_promoted
73,19,NC(=O)Cc1ccc(Cc2ccc(-c3cc(CC(N)=O)ccn3)cc2)cc1,7.585300000000005,0.677362430072587,2.107217270529331,359.42900000000003,2.3950000000000005,0.0,8.713259487983366,-10.0323,-7.0652,2.9671,-0.534,xtb_success,0.5965541265954035,0.7766666666666666,0.6505878886167824,8.713259487983366,8.97349464343008,98,110,12,neutral
42,6,C[C@H]1CCCCN1C(=O)c1cnc(OCc2ccnn2C)c(Cl)c1,7.560300000000005,0.8515862374058518,3.0018465083935397,348.83400000000006,3.062100000000002,0.0,8.685908467863577,-10.6554,-7.4046,3.2508,-0.535,xtb_success,0.6821794176526536,0.775,0.7100255923568575,8.685908467863577,8.96991870480632,166,111,-55,physically_promoted
97,10,COCc1ccc(Cc2ccc(OC)c(OC)c2)cc1-c1ccccn1,7.596200000000009,0.6294797055892905,2.0863611817713537,349.43000000000006,4.5030000000000046,0.0030000000000045,8.699303734617516,-9.9216,-6.9837,2.9379,-0.345,xtb_success,0.5877038871273778,0.8624999999999999,0.6701427209891644,8.699303734617516,8.967360823013182,120,112,-8,neutral
97,15,COc1ccc(Cc2ccnc(Cc3ccc(OC)c(OC)c3)c2)c(OC)c1,7.598800000000007,0.5840971145662001,2.099370813893433,379.4560000000001,4.297600000000004,0.0,8.680911475893764,-9.8774,-6.5829,3.2945,-0.301,xtb_success,0.6951752678524605,0.7525,0.7123726874967223,8.680911475893764,8.965860550892453,180,113,-67,physically_promoted
31,11,CC(C)(C)c1ccc(-c2cc(Cc3nc(CC(N)=O)cs3)ccn2)cc1,7.589700000000004,0.7392576145830476,2.358783335617508,365.502,4.121200000000003,0.0,8.723450473729777,-10.0309,-7.2861,2.7448,-0.533,xtb_success,0.529543015118708,0.7783333333333333,0.6041801105830956,8.723450473729777,8.965122517963016,74,114,40,neutral
86,3,COC(=O)c1ccc(CN2CCN(CCc3ccc(C)cc3)CC2)cc1,7.570700000000011,0.7479648231909857,1.739959951002124,352.47800000000007,3.1419200000000016,0.0,8.770686416495291,-9.5748,-7.5406,2.0342,-0.496,xtb_success,0.33303882473569135,0.8400000000000001,0.4851271773149839,8.770686416495291,8.964737287421285,14,115,101,neutral
10,9,O=COc1ccc(OCc2ccc(Cc3ccccn3)cc2)c(F)c1,7.625800000000009,0.6131250709504872,2.1877003404969795,337.35,3.925700000000002,0.0,8.713592501425554,-10.0023,-7.4127,2.5896,-0.433,xtb_success,0.48371783877534,0.945,0.622102487142738,8.713592501425554,8.96243349628265,95,116,21,neutral
17,8,CCCCc1ccc(-c2cc(COCC(N)=O)ccn2)cc1,7.58780000000001,0.8141169358543516,2.039677203340604,298.386,3.0931000000000006,0.0,8.701689787239328,-10.0732,-7.1148,2.9584,-0.532,xtb_success,0.5939166317849124,0.78,0.6497416422494386,8.701689787239328,8.961586444139103,116,117,1,neutral
62,2,COc1ccc(CC(=O)N2CCN(C(=O)Nc3ccc(N4CCN(c5ccccc5)CC4)cc3)CC2)cc1,7.631400000000002,0.5409411241851863,2.1418457381965954,513.6420000000004,3.940600000000003,0.0,8.687685988272936,-9.2131,-6.0234,3.1897,-0.567,xtb_success,0.663883722704007,0.7216666666666668,0.6812186058928049,8.687685988272936,8.960173430630057,159,118,-41,neutral
93,3,COc1cccc(C(=O)CN2CCN(CC3CCCCC3)CC2)c1,7.589200000000011,0.7506087922847572,1.9498488479460607,330.4720000000001,3.075800000000002,0.0,8.769519511347783,-9.556,-7.8104,1.7456,-0.422,xtb_success,0.26609818546988573,0.9633333333333335,0.47526872982892004,8.769519511347783,8.959627003279351,16,119,103,physically_filtered
71,7,CCCc1ccc([C@@H]2CCS(=O)(=O)C2)cc1-c1ccncc1,7.562200000000007,0.8657692043680533,2.8611824720621595,315.438,3.603200000000003,0.0,8.70481263682827,-10.0747,-6.9117,3.163,-0.645,xtb_success,0.655851344310884,0.5916666666666667,0.6365959410176187,8.70481263682827,8.959451013235318,110,120,10,neutral
77,2,COc1ccc(CC(=O)CCN2CCN(C3CCCCC3)CC2)cc1,7.596600000000008,0.760657231773541,2.0617648294327005,344.49900000000014,3.1472000000000016,0.0,8.770752132943509,-8.7417,-7.0265,1.7152,-0.43,xtb_success,0.25956739996100636,0.9500000000000002,0.46669717997270443,8.770752132943509,8.957431004932591,13,121,108,physically_filtered
41,1,COc1ccc(C(=O)N2CCC(C(=O)Nc3sc4c(c3C(C)=O)CCC4)CC2)cc1,7.610300000000008,0.7351000939000167,2.21999258477439,426.5380000000004,3.938900000000004,0.0,8.755850788472577,-10.0634,-7.8032,2.2602,-0.543,xtb_success,0.39128737873039804,0.7616666666666666,0.5024011651112785,8.755850788472577,8.956811254517088,26,122,96,neutral
97,11,COc1cc(Cc2ccccn2)ccc1Cc1ccc(OC)c(OC)c1,7.560700000000008,0.6379627781113145,1.9796017971559683,349.4300000000001,4.289000000000003,0.0,8.681721209340068,-9.8659,-6.7331,3.1328,-0.304,xtb_success,0.6467441649934941,0.7599999999999999,0.6807209154954458,8.681721209340068,8.954009575538247,177,123,-54,neutral
74,4,Cc1ccc(C(=O)N[C@H]2CCN(C)C2=O)cc1-c1cncnc1,7.549000000000004,0.9299322657928146,2.804720477029287,310.357,1.41252,0.0,8.71506846163091,-10.1927,-7.4935,2.6992,-0.531,xtb_success,0.5159682326642082,0.7816666666666666,0.5956777628649457,8.71506846163091,8.953339566776888,91,124,33,neutral
7,18,NC(=O)Cc1ccc(Cc2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,7.591200000000004,0.6725521497213832,2.1418403002744704,365.458,2.4565,0.0,8.71329204483325,-10.3495,-7.6313,2.7182,-0.534,xtb_success,0.5216145337361108,0.7766666666666666,0.5981301736152775,8.71329204483325,8.95254411427936,97,125,28,neutral
36,2,COc1nccc(C(=O)N2C[C@H](Nc3cc(F)ccc3F)C[C@H]2C)c1OC,7.584800000000006,0.8676172690881402,3.3200907760652463,377.3910000000001,3.092100000000001,0.0,8.686599556937551,-10.1509,-7.1171,3.0338,-0.536,xtb_success,0.6167800479116345,0.7733333333333333,0.6637460335381442,8.686599556937551,8.95209797035281,163,126,-37,neutral
41,19,NC(=O)Cc1ccc(-c2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,7.577300000000004,0.7136024996630356,2.0816737713879103,351.431,2.5327,0.0,8.725933872692732,-10.2831,-7.7286,2.5545,-0.534,xtb_success,0.4735211115183191,0.7766666666666666,0.5644647780628234,8.725933872692732,8.951719783917861,68,127,59,neutral
2,8,N#Cc1ccc(Cc2ccc(C(=O)COCC(N)=O)cc2)cc1,7.563300000000005,0.7896535519900968,2.057487228595136,308.33699999999993,1.83368,0.0,8.725539665310922,-10.6305,-8.0634,2.5671,-0.542,xtb_success,0.4771734147395695,0.7633333333333333,0.5630213903176986,8.725539665310922,8.950748221438001,69,128,59,neutral
2,1,CCCCNc1nc2ccc(N3CCN(C(C)=O)CC3)cc2c(=O)o1,7.587700000000007,0.8367531579379299,2.379276371604595,344.41500000000013,2.0685,0.0,8.768148941808512,-9.6307,-7.6045,2.0262,-0.551,xtb_success,0.33106657033165554,0.7483333333333333,0.4562465992321588,8.768148941808512,8.950647581501375,17,129,112,neutral
36,4,COc1cc(C(C)C)c(N2CCN(C(=O)[C@@H]3CCCc4ccccc43)CC2)cn1,7.592900000000011,0.7881706238216554,2.952459744062456,393.5310000000001,3.982300000000003,0.0,8.691739337504593,-9.6787,-6.7259,2.9527,-0.535,xtb_success,0.5921888679673134,0.775,0.6470322075771193,8.691739337504593,8.95055222053544,141,130,-11,neutral
12,8,COCc1ccc(-c2cc(CCc3ccc(CC(N)=O)o3)ccn2)cc1,7.590300000000004,0.6759741933169682,2.3979568740790445,350.418,3.301000000000001,0.0,8.688491409250584,-10.0496,-7.1219,2.9277,-0.52,xtb_success,0.5846140393697256,0.8,0.6492298275588079,8.688491409250584,8.948183340274108,154,131,-23,neutral
36,0,CN(C)C(=O)CCOc1cc(-c2cc(F)c(F)c(F)c2)nn1C,7.556400000000008,0.7922707911051141,2.6318767456785483,327.306,2.3615000000000004,0.0,8.68934772098471,-10.4815,-7.4909,2.9906,-0.553,xtb_success,0.6036799865778616,0.745,0.646075990604503,8.68934772098471,8.94777811722651,152,132,-20,neutral
24,8,CC(C)(C)c1cc(CC[C@H](N)Cc2cccnc2Cl)ccn1,7.567000000000007,0.8500177992479842,2.995493767324275,317.864,3.930100000000002,0.0,8.691547439892364,-9.7938,-7.1225,2.6713,-0.377,xtb_success,0.5077046179478928,0.9425,0.638143232563525,8.691547439892364,8.946804732917775,142,133,-9,neutral
16,4,Cc1nnc(S(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)s1,7.486400000000003,0.931216453605686,2.281685725695328,325.415,2.2738200000000006,0.0,8.723839654233313,-10.959,-8.212,2.747,-0.635,xtb_success,0.5301999258394529,0.6083333333333334,0.553639948087617,8.723839654233313,8.94529563346836,72,134,62,neutral
86,6,COC(=O)c1ccc(Cc2nc(C[C@@H]3CCCN(C(=O)OC)C3)cs2)cc1,7.610000000000009,0.7330213970541796,2.7999710906994384,388.4890000000001,3.541400000000003,0.0,8.696513589457155,-10.5105,-7.6061,2.9043,-0.567,xtb_success,0.5775300454132034,0.7216666666666668,0.6207710317892423,8.696513589457155,8.944822002172852,130,135,5,neutral
64,9,CCc1c(-c2[nH]cc(C)c(=O)c2C)cccc1S(=O)(=O)C(C)C,7.527200000000002,0.9322109952020764,2.8372386380431927,333.4530000000001,3.403240000000002,0.0,8.709581633796722,-10.0581,-7.1486,2.9095,-0.641,xtb_success,0.5791036619506557,0.5983333333333334,0.584872563365459,8.709581633796722,8.943530659142905,103,136,33,neutral
7,9,NC(=O)CCCc1ccc(CCCc2ccc(C=O)cc2)cc1,7.582500000000007,0.7208523235957577,1.9147607519948124,309.409,3.482400000000003,0.0,8.729265998112902,-10.4174,-8.0112,2.4062,-0.533,xtb_success,0.43128989490099295,0.7783333333333333,0.535402926430695,8.729265998112902,8.943427168685181,59,137,78,neutral
89,6,CCN(c1ccc(C)cc1)c1nc(CCS(C)(=O)=O)cs1,7.530300000000008,0.8186100813115232,2.463198792845961,324.471,3.196620000000002,0.0,8.693285161371174,-9.7178,-6.5966,3.1211,-0.653,xtb_success,0.6432105549133013,0.5783333333333334,0.6237473884393109,8.693285161371174,8.942784116746898,137,138,1,neutral
41,5,CCc1ccc(Cc2ccc(C(=O)C3CCN(C(=O)[O-])CC3)o2)cc1,7.595600000000001,0.7844915604234074,2.6149632621788097,340.39900000000006,2.6708000000000007,0.0,8.726349453993823,-10.7402,-8.1913,2.549,-0.583,xtb_success,0.4719297567105269,0.6950000000000001,0.5388508296973689,8.726349453993823,8.941889785872771,67,139,72,neutral
14,5,Cn1nccc1-c1cc(COCc2ccc(OCC(N)=O)cc2F)ccn1,7.601000000000006,0.6562358360163885,2.5287966911087523,370.384,2.2021,0.0,8.676238248897326,-10.1781,-7.16,3.0181,-0.53,xtb_success,0.6120196119887579,0.7833333333333333,0.6634137283921304,8.676238248897326,8.941603740254177,197,140,-57,neutral
5,8,CS(=O)(=O)CCc1csc(-c2ccc(CCC(N)=O)cc2)n1,7.529800000000002,0.8335041776680112,2.242130671184235,338.45400000000006,1.8151,0.0,8.722339021715584,-10.3493,-7.5749,2.7744,-0.659,xtb_success,0.5383954670419139,0.5683333333333334,0.5473768269293398,8.722339021715584,8.94128975248732,75,141,66,neutral
2,7,CC(=O)c1ccc(Cc2ccc(OCC(=O)N3CCN(CC(N)=O)CC3)cc2)cc1,7.599900000000003,0.6670585949397801,2.0352881503852487,409.48600000000016,1.4883000000000008,0.0,8.729900482431368,-10.0554,-7.6802,2.3752,-0.541,xtb_success,0.422655911058218,0.765,0.5253591377407525,8.729900482431368,8.94004413752767,57,142,85,neutral
17,0,CC[C@H](Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(N2CC[C@H](O)C2)cc1,7.575500000000009,0.8029041905972285,2.9707002221377508,382.46000000000015,3.193700000000001,0.0,8.679882073084848,-9.2034,-6.2906,2.9128,-0.515,xtb_success,0.580102492410874,0.8083333333333333,0.6485717446876118,8.679882073084848,8.939310770959892,183,143,-40,neutral
14,6,Cn1nccc1-c1cc(Cc2ccc(COCC(N)=O)cc2F)ccn1,7.5816000000000034,0.7051160265810329,2.5727307368649086,354.385,2.2139,0.0,8.67688493960403,-10.1404,-7.1551,2.9853,-0.534,xtb_success,0.6020727394930286,0.7766666666666666,0.6544509176451201,8.67688493960403,8.938665306662077,191,144,-47,neutral
10,3,CC(=O)C1(NCN2CCN(C(=O)OC(C)C)CC2)CCCCC1,7.559300000000012,0.8374177602489752,2.716367176819988,325.45300000000015,1.9879999999999995,0.0,8.7063721624425,-9.7527,-7.0473,2.7053,-0.572,xtb_success,0.5177793921848255,0.7133333333333335,0.5764455745293778,8.7063721624425,8.936950392254252,108,145,37,neutral
74,13,Cc1cccc(-c2cc(/C=C\c3ccnn3C)cc(CC(N)=O)c2O)c1,7.572700000000006,0.7428930321726347,2.671017898315084,347.4180000000001,3.2993200000000007,0.0,8.677044726254817,-9.9579,-6.9857,2.9722,-0.54,xtb_success,0.598100424610256,0.7666666666666666,0.6486702972271792,8.677044726254817,8.936512845145689,190,146,-44,neutral
65,3,COc1ccc(CC(=O)N2CCN(CCc3nc(C4CCCCC4)cs3)CC2)cc1,7.607500000000005,0.6665687887700064,2.3398511306402874,427.61400000000026,4.128800000000004,0.0,8.70679928132098,-9.5569,-6.945,2.6119,-0.54,xtb_success,0.49023142608130826,0.7666666666666666,0.5731619982569158,8.70679928132098,8.936064080623746,107,147,40,neutral
70,32,Cc1ccc2cc(CCCCCCc3ccnn3C)c(=O)[nH]c2c1C,7.600200000000009,0.6561701916519921,2.5183268591452226,337.46700000000004,4.224040000000002,0.0,8.676452409911484,-10.3006,-7.3023,2.9983,-0.56,xtb_success,0.6060151087760132,0.7333333333333333,0.6442105761432091,8.676452409911484,8.934136640368767,196,148,-48,neutral
24,7,CC(C)(C)CCc1cc([C@@H](N)Cc2cccnc2Cl)ccn1,7.566400000000007,0.8339467127740847,3.0809949022549183,317.864,4.351200000000003,0.0,8.674361783162349,-9.9211,-7.1866,2.7346,-0.372,xtb_success,0.5264996327179963,0.9299999999999999,0.6475497429025974,8.674361783162349,8.933381680323388,200,149,-51,neutral
65,87,c1ccc(CCCCCc2cc(Cc3ccccn3)ccn2)nc1,7.609400000000009,0.5773439259947841,2.20891549629771,317.43600000000004,4.417900000000003,0.0,8.675866458163686,-9.8973,-6.8558,3.0414,-0.269,xtb_success,0.6190840419478707,0.6725,0.6351088293635094,8.675866458163686,8.92990998990909,198,150,-48,neutral
16,3,Cc1nonc1S(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,7.578300000000006,0.8320139688385594,2.34627377138791,363.43900000000025,2.617120000000001,0.0,8.759679607280495,-10.5822,-8.5553,2.0269,-0.614,xtb_success,0.3312388868919233,0.6433333333333334,0.42486722082434636,8.759679607280495,8.929626495610233,24,151,127,neutral
94,4,COc1ccc(CC(=O)c2ccc(-c3ccc(F)c(F)c3)nc2)cc1,7.59680000000001,0.6443383836850265,1.9409032405103372,339.341,4.460800000000003,0.0,8.724878867791489,-10.3043,-8.3141,1.9902,-0.431,xtb_success,0.32227115065854933,0.9483333333333333,0.5100898054609845,8.724878867791489,8.928914789975883,70,152,82,physically_filtered
85,24,NC(=O)Cc1csc(-c2ccc(-c3ccc(C=O)cc3)cc2)n1,7.569600000000006,0.7323707172359241,2.083616696050756,322.389,3.317400000000001,0.0,8.727423689012891,-10.4428,-8.2214,2.2214,-0.534,xtb_success,0.3809537718286675,0.7766666666666666,0.4996676402800672,8.727423689012891,8.927290745124917,66,153,87,neutral
83,4,C[NH+]1CCC(CC(=O)N2CCN(CCC3CCCCC3)CC2)CC1,7.598800000000008,0.8222413586139257,3.221586430363645,336.5440000000001,1.4158000000000008,0.0,8.687762036270605,-4.9035,-1.6227,3.2807,-0.775,xtb_success,0.6910804329103086,0.375,0.596256303037216,8.687762036270605,8.926264557485492,157,154,-3,neutral
70,2,CCO[C@H](c1cccc(F)c1)c1cc2cc(C)c(C)cc2[nH]c1=O,7.574900000000014,0.7718275959900427,2.843304187194107,325.38300000000004,4.409940000000003,0.0,8.676483379275624,-10.386,-7.5226,2.8634,-0.561,xtb_success,0.5651678880409399,0.7316666666666666,0.6151175216286578,8.676483379275624,8.922530387927086,195,155,-40,neutral
0,1,CC(=O)N1CCCN(CC(=O)Nc2cccc(C)c2)[C@@H]1c1ccccc1C#N,7.533200000000009,0.8897369551225862,2.891322105358069,376.46000000000015,3.058200000000001,0.0,8.688936267025495,-10.2464,-7.5904,2.656,-0.542,xtb_success,0.5031877087835758,0.7633333333333333,0.5812313961485029,8.688936267025495,8.921428825484897,153,156,3,neutral
93,2,COC(=O)c1cccc(CN2CCN(CC3CCCCC3)CC2)c1,7.551400000000006,0.7765028380193116,1.908611045748259,330.4720000000001,3.171100000000002,0.0,8.748790314434835,-9.2666,-7.5772,1.6894,-0.494,xtb_success,0.25410466116574565,0.8433333333333334,0.43087326281602195,8.748790314434835,8.921139619561243,31,157,126,physically_filtered
50,3,O=C(c1ccc([C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1,7.556200000000008,0.8094992381202017,2.6245611131239617,336.359,3.097900000000002,0.0,8.698493507747713,-11.0987,-8.3215,2.7772,-0.645,xtb_success,0.5392343693712038,0.5916666666666667,0.5549640585598427,8.698493507747713,8.92047913117165,124,158,34,neutral
2,15,NC(=O)Cc1ccc(-c2ccc(-c3cc(C=O)ccn3)cc2)cc1,7.589300000000003,0.7342894119924613,2.043396014692359,316.36,3.2559000000000022,0.0,8.749458692465732,-10.3249,-8.5475,1.7774,-0.536,xtb_success,0.2730381240533659,0.7733333333333333,0.4231266868373561,8.749458692465732,8.918709367200673,29,159,130,physically_filtered
13,9,Cc1ccc(/C=C\c2ccc(/C=C\c3c[nH]c(=O)[nH]c3=O)cc2)cc1F,7.58780000000001,0.7034575239846734,2.4822442503784217,348.37700000000007,3.8515200000000025,0.0,8.691304336954506,-10.1262,-7.6044,2.5218,-0.513,xtb_success,0.46408646134929415,0.8116666666666666,0.5683605229445059,8.691304336954506,8.918648546132308,144,160,16,neutral
23,3,COc1ccc(CCN(C)Cc2cc3c([nH]c2=O)CCCC3=O)cc1,7.528900000000005,0.8778533478375768,2.304618300098637,340.4230000000002,2.577000000000001,0.0,8.737364843908932,-9.6195,-7.6526,1.9669,-0.54,xtb_success,0.3166488172415337,0.7666666666666666,0.45165417206907355,8.737364843908932,8.91802651273656,42,161,119,physically_filtered
91,2,O=C(OCN1CCN(C2CCCCC2)CC1)c1cccc(Cc2ccccc2)c1,7.607500000000009,0.6847859755781236,2.160007676440726,392.543,4.342000000000004,0.0,8.733892220144998,-9.405,-7.5975,1.8075,-0.488,xtb_success,0.2797085722438836,0.8533333333333334,0.45179600057071856,8.733892220144998,8.914610620373285,50,162,112,physically_filtered
2,3,COc1ccc(C(=O)SCC(=O)Nc2csc(C)n2)cc1,7.461000000000004,0.9163419060888768,2.337487166716395,322.41100000000006,2.972220000000001,0.0,8.685422236372803,-10.5178,-8.0194,2.4983,-0.495,xtb_success,0.45734700694206626,0.8416666666666667,0.5726429048594464,8.685422236372803,8.914479398316582,168,163,-5,neutral
65,15,COCc1ccc(Cc2ccc(C(=O)c3ccccn3)cc2)cc1,7.57580000000001,0.6438818159891249,1.86089126552848,317.38800000000003,4.049800000000003,0.0,8.710288203160575,-10.246,-8.2045,2.0415,-0.449,xtb_success,0.3348440823741698,0.9183333333333332,0.5098908576619188,8.710288203160575,8.914244546225342,102,164,62,neutral
37,14,NC(=O)Cc1ccc(/C=C\C=C/c2cc(CC(N)=O)ccn2)cc1,7.564000000000005,0.7613629749457508,2.548563346976444,321.38,1.8638,0.0,8.689825152775237,-10.0035,-7.5251,2.4784,-0.533,xtb_success,0.4516678023100556,0.7783333333333333,0.5496674616170389,8.689825152775237,8.909692137422052,150,165,15,neutral
92,0,O=C(c1ccc(N2CCN(C(=O)NCc3ccccc3)CC2)nc1)c1ccccc1F,7.614100000000007,0.644582062839884,2.0749406266793216,418.47200000000015,3.483500000000003,0.0,8.728896968752018,-9.9682,-7.9294,2.0389,-0.578,xtb_success,0.3342005051673577,0.7033333333333335,0.44494035361715045,8.728896968752018,8.906873110198879,60,166,106,neutral
37,25,C#CCc1ccnc(-c2ccnc(-c3ccnc(CC(N)=O)c3)c2)c1,7.592700000000005,0.7292612154539522,2.7017435438689503,328.37500000000006,2.4091000000000005,0.0,8.687156253340087,-10.177,-7.7161,2.4609,-0.538,xtb_success,0.4466952870602567,0.77,0.5436867009421796,8.687156253340087,8.904630933716959,161,167,6,neutral
36,14,NC(=O)Cc1ccc(Cc2ccnc(-c3ccccn3)c2)cc1,7.542800000000002,0.7876871208509096,2.059607740826877,303.365,2.762200000000001,0.0,8.676841789127817,-9.9453,-7.4324,2.5129,-0.533,xtb_success,0.46152996330138474,0.7783333333333333,0.5565709743109692,8.676841789127817,8.899470178852205,193,168,-25,neutral
2,19,NC(=O)Cc1ccnc(-c2ccnc(-c3ccc(C=O)cc3)c2)c1,7.574000000000004,0.7329783476166323,2.254949191949885,317.348,2.650900000000001,0.0,8.71358862264068,-10.1406,-8.1965,1.9441,-0.528,xtb_success,0.31120120914751165,0.7866666666666666,0.45384084640325817,8.71358862264068,8.895124961201983,96,169,73,physically_filtered
2,6,COc1ccc(CC(=O)c2ccc(C(=O)NC[C@@H](C)N3CCOCC3)cc2)cc1,7.617500000000007,0.6949185972918274,2.4778336087519843,396.4870000000002,2.5711000000000004,0.0,8.717175937770723,-9.8735,-7.9977,1.8758,-0.527,xtb_success,0.29520707935160345,0.7883333333333333,0.44314495554612243,8.717175937770723,8.894433919989172,88,170,82,physically_filtered
41,8,CCc1ccc(Cc2ccc(-c3nc(C(=O)[O-])cs3)o2)cc1,7.593300000000004,0.7262957685607649,2.632235445098845,312.37,2.9198000000000013,0.0,8.68164848160455,-10.7592,-8.3598,2.3993,-0.545,xtb_success,0.42936192777214743,0.7583333333333333,0.5280533494405031,8.68164848160455,8.892869821380751,178,171,-7,neutral
41,16,NC(=O)Cc1csc(-c2ccc(Cc3ccc(C=O)cc3)cc2)n1,7.5450000000000035,0.7023664943868596,2.142793339107076,336.416,3.241200000000002,0.0,8.681903913282726,-10.4035,-8.049,2.3545,-0.535,xtb_success,0.4169313157213331,0.775,0.5243519210049331,8.681903913282726,8.8916446816847,176,172,-4,neutral
27,1,CCCOc1ccc(C(=O)Nc2ccc[nH]2)cc1-c1nccn1C,7.571200000000007,0.7292068935374443,2.5692468508127604,324.384,3.456300000000001,0.0,8.678878761687454,-9.6906,-7.3367,2.3539,-0.523,xtb_success,0.41676588102026907,0.795,0.5302361167141882,8.678878761687454,8.89097320837313,185,173,-12,neutral
2,11,COc1ccc(Cc2cc(C(=O)Cc3ccc(CC(N)=O)cc3)ccn2)cc1,7.608800000000007,0.6142556522337003,2.117826006201124,374.44,3.1342000000000008,0.0,8.704145225496745,-10.1429,-8.1303,2.0126,-0.533,xtb_success,0.3277284712482421,0.7783333333333333,0.46290992987376944,8.704145225496745,8.889309197446254,112,174,62,neutral
0,8,CCCc1ccc(C(=O)Cc2cc([C@H]3CCN(C)C3=O)ccn2)cc1F,7.612100000000005,0.7456940084248251,3.056650157854042,354.42499999999995,3.5443000000000024,0.0,8.679281988427014,-10.346,-8.0132,2.3328,-0.54,xtb_success,0.4109661286194887,0.7666666666666666,0.517676290033642,8.679281988427014,8.886352504440472,184,175,-9,neutral
3,4,CCCS(=O)(=O)C(=O)c1cccc(CN(C)C(=O)c2ccc(C)cc2)c1,7.586900000000009,0.7792893901171167,2.374932631392156,373.4740000000001,3.2322200000000025,0.0,8.739051431919352,-10.6313,-8.941,1.6903,-0.629,xtb_success,0.25429398468196873,0.6183333333333334,0.3635057892773781,8.739051431919352,8.884453747630303,39,176,137,physically_filtered
10,10,COCc1ccc(Cc2ccc(-c3cc(C=O)ccn3)cc2F)cc1,7.594600000000006,0.6253492344919871,2.1957377746381805,335.37800000000004,4.437400000000004,0.0,8.687700839782181,-10.4187,-8.591,1.8277,-0.382,xtb_success,0.28424011824936907,0.955,0.48546808277455833,8.687700839782181,8.881888072892004,158,177,19,physically_filtered
44,15,NC(=O)Cc1ccnc(-c2ccc(Cc3ccccn3)c(C=O)c2)c1,7.579900000000004,0.7034471281026355,2.4739627746381814,331.37500000000006,2.574700000000001,0.0,8.684227286587504,-10.1534,-8.074,2.0794,-0.527,xtb_success,0.3443013302530158,0.7883333333333333,0.477510931177111,8.684227286587504,8.875231659058349,173,178,5,neutral
31,9,CC(C)(C)c1ccc(Cc2cc(-c3nc(CC(N)=O)cs3)ccn2)cc1,7.544100000000003,0.7392576145830476,2.3565982987365803,365.502,4.121200000000003,0.0,8.678068977417869,-10.1721,-7.9964,2.1757,-0.531,xtb_success,0.3689538128330339,0.7816666666666666,0.4927676689831237,8.678068977417869,8.875176045011118,188,179,-9,neutral
3,5,CCCS(=O)(=O)C(=O)N(C)C(=O)c1cccc(Cc2ccc(C)cc2)c1,7.554300000000007,0.8026901526780286,2.506178568553585,373.4740000000001,3.6026200000000026,0.0,8.705027219483663,-10.4998,-8.4584,2.0415,-0.634,xtb_success,0.3348440823741698,0.61,0.41739085766191886,8.705027219483663,8.87198356254843,109,180,71,neutral
36,13,NC(=O)Cc1cc(Cc2cc(C=O)ccn2)ccc1-c1ccccn1,7.597300000000003,0.7034471281026355,2.508955082330488,331.37500000000006,2.574700000000001,0.0,8.698128055818273,-10.3168,-8.457,1.8598,-0.549,xtb_success,0.29153156188639184,0.7516666666666666,0.42957209332047425,8.698128055818273,8.869956893146464,126,181,55,physically_filtered
85,20,NC(=O)Cc1cc(-c2ccc(C=O)cc2)ccc1-c1ccc(C=O)c(C=O)c1,7.6151000000000035,0.6433688713223396,2.525310952647084,371.3920000000001,3.4859000000000027,0.0,8.684253340396465,-10.6725,-8.7355,1.9369,-0.525,xtb_success,0.309492103396256,0.7916666666666666,0.4541444723773792,8.684253340396465,8.865911129347417,172,182,10,physically_filtered
57,7,COc1cc(C=O)cc(Cc2cc(CCC3(O)CCCCC3)ccn2)c1,7.559000000000005,0.7607779766753308,2.6135710279251985,353.4620000000001,4.121300000000003,0.0,8.67803188554515,-10.0278,-8.074,1.9538,-0.515,xtb_success,0.3135122624503368,0.8083333333333333,0.46195858371523574,8.67803188554515,8.862815319031245,189,183,-6,neutral
13,5,Cc1ccc(/C=C\c2nccnc2CS(=O)(=O)C(C)C)cc1C,7.526100000000005,0.8404160319000578,2.708058454292514,330.4530000000001,3.5870400000000027,0.0,8.675502170520783,-10.0174,-7.7592,2.2582,-0.653,xtb_success,0.3907515257569041,0.5783333333333334,0.4470260680298328,8.675502170520783,8.854312597732717,199,184,-15,neutral
2,13,NC(=O)Cc1ccnc(Cc2ccc(-c3ccnc(C=O)c3)cc2)c1,7.571900000000004,0.7034471281026357,2.407120466945873,331.375,2.574700000000001,0.0,8.682911517356734,-10.1079,-8.4516,1.6563,-0.529,xtb_success,0.24720403981214376,0.785,0.4085428278685006,8.682911517356734,8.846328648504134,175,185,10,physically_filtered
31,8,CC(C)(C)c1ccc(Cc2cc(-c3nc(CC[NH3+])cs3)ccn2)cc1,7.585000000000005,0.7574975784797066,2.806159145169058,352.527,3.8778000000000015,0.0,8.683132874722952,-7.1576,-5.7231,1.4345,-0.35,xtb_success,0.20410947615770197,0.8749999999999999,0.4053766333103913,8.683132874722952,8.845283528047108,174,186,12,physically_filtered
91,7,COCc1cccc(Cc2ccc(C3CC[NH+](C)CC3)cc2)c1,7.590200000000007,0.8964253705821704,3.034484434282674,310.461,2.815900000000002,0.0,8.716930330480341,-5.3817,-5.0388,0.3429,-0.365,xtb_success,0.06646548083697107,0.9125,0.32027583658587977,8.716930330480341,8.845040665114693,89,187,98,physically_filtered
16,51,NC(=O)Cc1ccnc(-c2ccnc(-c3cc(C=O)ccn3)c2)c1,7.569400000000003,0.7258112388152876,2.517245513020118,318.336,2.0459,0.0,8.680027442213035,-10.143,-8.5653,1.5777,-0.528,xtb_success,0.2313052155256351,0.7866666666666666,0.39791365086794456,8.680027442213035,8.839192902560212,182,188,6,physically_filtered
77,49,NC(=O)Cc1ccnc(-c2cc(-c3cc(C=O)ccn3)ccn2)c1,7.575300000000004,0.7258112388152876,2.517245513020118,318.336,2.0459,0.0,8.685927442213037,-10.0875,-8.6349,1.4526,-0.528,xtb_success,0.2074207696998263,0.7866666666666666,0.3811945387898784,8.685927442213037,8.838405257728988,165,189,24,physically_filtered
31,7,C[C@H](CCC[NH3+])c1csc(Cc2ccc(C(C)(C)C)cc2)n1,7.596700000000004,0.8537175727170864,3.420107638698801,317.52200000000005,4.157000000000004,0.0,8.68032067949093,-6.9224,-5.6378,1.2846,-0.359,xtb_success,0.17807959868914122,0.8975,0.39390571908239885,8.68032067949093,8.837882967123889,181,190,9,physically_filtered
6,1,CC[C@H]([NH3+])c1ccc(-c2cccc(C(=O)N3CCC[C@H](C)C3)c2)cc1,7.614000000000005,0.9029890042157136,3.164640145745147,337.487,3.918700000000003,0.0,8.749030487533346,-6.4805,-6.1884,0.2922,-0.65,xtb_success,0.06263552906041088,0.5833333333333334,0.21884487034228764,8.749030487533346,8.836568435670262,30,191,161,physically_filtered
1,1,Cc1cccc(Cl)c1NC(=O)N1CCCN(CC2CC[NH+](C)CC2)CC1,7.585900000000006,0.8440010391576186,3.180956724390896,379.9560000000002,2.1127199999999995,0.0,8.689804847139726,-8.6445,-5.9731,2.6714,-0.99,xtb_success,0.5077341754672131,0.016666666666666684,0.36041392282704915,8.689804847139726,8.833970416270546,151,192,41,neutral
88,7,COCc1ccc(Cc2ccc(OC)c(F)c2)cc1N1CC[NH+](C)CC1,7.59480000000001,0.8533610192498083,3.2027457056798765,359.4650000000002,1.9062,0.0,8.701205939056926,-5.5739,-5.3115,0.2624,-0.368,xtb_success,0.060470071638670984,0.9199999999999999,0.31832905014706964,8.701205939056926,8.828537559115754,117,193,76,physically_filtered
86,14,COCc1ccc(Cc2ccc(CCC3CC[NH+](OC)CC3)cc2)cc1,7.602500000000003,0.7865945438727302,3.031611675698477,354.5140000000001,3.2127000000000017,0.0,8.692636104366521,-5.3745,-4.9859,0.3885,-0.381,xtb_success,0.07007133171750791,0.9525,0.33479993220225557,8.692636104366521,8.826556077247423,138,194,56,physically_filtered
36,5,COc1ccc(CCC(=O)c2ccccn2)cc1N1CCS(=O)(=O)CC1,7.561400000000008,0.7212626252875218,2.4341569322911027,374.4620000000002,2.1405000000000003,0.0,8.678615619414659,-9.8471,-8.0733,1.7738,-0.644,xtb_success,0.27224692690537283,0.5933333333333334,0.36857284883376096,8.678615619414659,8.826044758948163,186,195,9,physically_filtered
46,3,COc1ccc(CC(=O)N(C)C2CC[NH+](c3ccccc3)CC2)cc1,7.557300000000009,0.9048884006939912,3.1977243130997195,339.45900000000006,2.0751,0.0,8.689971769037033,-6.6512,-5.8845,0.7667,-0.477,xtb_success,0.10644747465195274,0.8716666666666667,0.3360132322563669,8.689971769037033,8.824377061939579,149,196,47,physically_filtered
84,5,COCc1ccc(Cc2ccc(C(=O)N3CCN([N+]4=CCCC4)CC3)cc2)cc1,7.630800000000005,0.7093646554495465,2.782292432833442,392.5230000000002,2.973700000000002,0.0,8.707253084441433,-7.1228,-6.6013,0.5215,-0.543,xtb_success,0.08150260620672331,0.7616666666666666,0.2855518243447063,8.707253084441433,8.821473814179315,106,197,91,physically_filtered
91,6,COCc1ccc(Cc2ccc(OC)cc2)c(C2CC[NH+](C)CC2)c1,7.572300000000009,0.8737970426966492,3.121505082330488,340.48700000000014,2.8245000000000013,0.0,8.697048013115285,-5.2098,-5.1321,0.0777,-0.35,xtb_success,0.048381892302187535,0.8749999999999999,0.29636732461153126,8.697048013115285,8.815594942959898,129,198,69,physically_filtered
76,0,Cc1cccc(CN(c2ccc(F)c(F)c2)C2CN([NH+](C)C)C2)c1,7.561400000000007,0.8983354770767278,3.103171964829178,332.41800000000006,2.0235199999999995,0.0,8.700250542055453,-5.7886,-5.5718,0.2168,-0.325,xtb_success,0.05727590327067622,0.8125,0.28384313228947333,8.700250542055453,8.813787794971242,118,199,81,physically_filtered
49,3,CCN(Cc1ccccc1)c1ncccc1-c1ccc(CC[NH3+])cc1,7.577100000000005,0.718790482880296,2.5552910675781177,332.4710000000001,3.5595000000000008,0.0,8.680966134682341,-6.0252,-5.8686,0.1566,-0.356,xtb_success,0.05327354326818101,0.8899999999999999,0.3042914802877267,8.680966134682341,8.802682726797432,179,200,21,physically_filtered


path: data/step4b_top_molecules_pyscf.csv
content: smiles,PySCF_Gap_eV,PySCF_Dipole_Debye,R_global,PySCF_Energy_Eh,PySCF_HOMO_eV,PySCF_LUMO_eV,Calc_Method,pIC50,QED,SA,hERG_Prob,hERG_Risk,R0,R_total,R_ADMET,Gap_Median,Gap_MAD,Gap_RZ,Gap_HardFail,Gap_Penalty,R_gap,Dip_Median,Dip_MAD,Dip_P90,Dip_SoftThr,Dip_HardThr,Dipole_HardFail,Dip_Penalty,R_dip,Physical_HardFail,R_conf,R_phys,R_global2
NC(=O)Cc1ccc(-c2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,4.96,3.527,10.932,-1110.3619922463488,-5.878,-0.918,B3LYP/6-31G*,7.592200000000004,0.7198180512365173,1.6156016992376117,0.18,False,8.790548855694503,9.076185728069545,0.928,5.067,0.38700000000000045,-0.18648966360080202,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.932
NC(=O)Cc1ccc(Cc2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,5.306,5.582,10.904,-1149.6725352322997,-6.038,-0.732,B3LYP/6-31G*,7.582700000000009,0.680119200920715,1.7610708889472235,0.1933333333333333,False,8.746652511565642,9.058618224216511,0.923,5.067,0.38700000000000045,0.41655167851020164,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.904
NC(=O)CCc1ccc(CCc2ccc(CC(N)=O)cc2)cc1,5.939,6.338,10.902,-997.2485257929679,-6.188,-0.249,B3LYP/6-31G*,7.547200000000004,0.7801442554165988,1.8429740925004603,0.2333333333333333,False,8.734700237574543,9.088184897419808,0.907,5.067,0.38700000000000045,1.5198036136439161,False,0.00990180682195807,0.9900981931780419,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.34399999971774375,0.6560000002822562,False,1.0,0.6495044150042569,7.080897132376409
NC(=O)CCc1ccc(Cc2ccc(CCC(N)=O)cc2)cc1,5.98,4.09,10.886,-997.2495562630002,-6.007,-0.026,B3LYP/6-31G*,7.5484000000000036,0.7821291998590602,1.773952447233773,0.2666666666666666,False,8.743794874322443,9.099674573467125,0.893,5.067,0.38700000000000045,1.5912622697900185,False,0.04563113489500925,0.9543688651049907,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,0.9543688651049907,10.389259465532929
NC(=O)CCc1ccc(Cc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,5.738,5.936,10.863,-1228.2948124889622,-5.967,-0.229,B3LYP/6-31G*,7.604300000000006,0.5910238398575833,1.882281841054727,0.2466666666666666,False,8.711583735823325,9.060175729448918,0.901,5.067,0.38700000000000045,1.1694819091227846,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.014153846142232559,0.9858461538577674,False,1.0,0.9858461538577674,10.709246769356927
NC(=O)CCc1ccc(Cc2ccc(CCc3ccc(CC(N)=O)cc3)cc2)cc1,5.867,6.046,10.843,-1267.6064934724259,-6.024,-0.157,B3LYP/6-31G*,7.611500000000006,0.5455922130581462,1.906694736693576,0.2466666666666666,False,8.693626632859722,9.040819555223113,0.901,5.067,0.38700000000000045,1.3943152418751523,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.1044102563245866,0.8955897436754134,False,1.0,0.8955897436754134,9.710879590672508
NC(=O)CCc1ccc(CCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,5.831,1.522,10.835,-1267.6086028711566,-5.993,-0.163,B3LYP/6-31G*,7.602200000000005,0.5455922130581462,1.906694736693576,0.2466666666666666,False,8.68432663285972,9.0327132943378,0.901,5.067,0.38700000000000045,1.3315710559907712,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.835
NC(=O)Cc1ccc(CCCCc2ccc(CC(N)=O)cc2)cc1,6.059,5.333,10.825,-1036.5590696496529,-6.208,-0.149,B3LYP/6-31G*,7.578100000000006,0.6934989076985447,1.794579848915122,0.3466666666666667,False,8.745391468957767,9.102765001249317,0.861,5.067,0.38700000000000045,1.7289508999251895,False,0.11447544996259473,0.8855245500374053,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,0.8855245500374053,9.58580325415491
NC(=O)Cc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,5.554,6.228,10.791,-1087.314265272353,-6.242,-0.688,B3LYP/6-31G*,7.568600000000006,0.6824569725376011,2.187976859934075,0.31,False,8.6910308002754,9.03880374914223,0.876,5.067,0.38700000000000045,0.8487894034914993,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.2537435895353897,0.7462564104646103,False,1.0,0.7462564104646103,8.052852925323611
NC(=O)Cc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,5.333,2.983,10.782,-1165.709780522137,-6.199,-0.865,B3LYP/6-31G*,7.596700000000006,0.6773624300725871,2.1426688189808782,0.28,False,8.72111433313821,9.006350947314875,0.888,5.067,0.38700000000000045,0.46360981792348827,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.782
NC(=O)Cc1ccc(CCCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,5.832,2.629,10.764,-1267.6067108532038,-6.104,-0.272,B3LYP/6-31G*,7.617400000000006,0.5455922130581462,1.8742474596458845,0.36,False,8.70277136056449,9.05243378122695,0.856,5.067,0.38700000000000045,1.3333139500431141,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.764
NC(=O)Cc1ccc(Cc2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,5.45,8.53,10.756,-1205.0211172841923,-6.154,-0.704,B3LYP/6-31G*,7.590600000000004,0.6336951557496701,2.201025813893432,0.2733333333333333,False,8.687344996485496,8.974936728079523,0.891,5.067,0.38700000000000045,0.6675284220477293,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,True,1.0,0.0,True,1.0,0.0,0.0
NC(=O)CCc1ccc(-c2ccc(CC(N)=O)cc2)cc1CC(N)=O,5.357,3.088,10.755,-1126.6336464307212,-6.27,-0.913,B3LYP/6-31G*,7.594800000000004,0.6582124336880412,2.2127937110930294,0.3233333333333333,False,8.70262684573472,9.013181075882816,0.871,5.067,0.38700000000000045,0.505439275179743,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.755
NC(=O)CCc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,5.265,7.925,10.748,-1205.0230429363355,-5.866,-0.601,B3LYP/6-31G*,7.626300000000008,0.6349259130142562,2.1490646600472783,0.3333333333333333,False,8.728856490502409,9.014693362877448,0.867,5.067,0.38700000000000045,0.34509302236409944,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,True,1.0,0.0,True,1.0,0.0,0.0
NC(=O)CCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,5.355,5.394,10.716,-1334.0552194651714,-6.227,-0.871,B3LYP/6-31G*,7.555600000000004,0.7689132732947446,2.204593828650776,0.3666666666666666,False,8.718260668608979,9.009748777192788,0.853,5.067,0.38700000000000045,0.5019534870750554,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.716
Cc1nnc(S(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)s1,4.974,4.492,10.716,-1690.61272581111,-6.633,-1.658,B3LYP/6-31G*,7.486400000000003,0.931216453605686,2.281685725695328,0.2866666666666667,False,8.723839654233313,8.94529563346836,0.885,5.067,0.38700000000000045,-0.16208914686798645,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.716
CC(C)(C)Cc1ccc(Cc2cc(CC(N)=O)ccn2)cc1CC(N)=O,5.447,6.39,10.705,-1131.2203664926378,-6.107,-0.66,B3LYP/6-31G*,7.550100000000002,0.7987595459536585,2.615040540384572,0.3366666666666666,False,8.687975718938375,8.974645770067745,0.865,5.067,0.38700000000000045,0.6622997398906973,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.38666666634940156,0.6133333336505984,False,1.0,0.6133333336505984,6.5657333367296555
CCCc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,5.593,6.074,10.705,-997.2520728979225,-6.245,-0.652,B3LYP/6-31G*,7.538300000000006,0.8222211693311551,2.0757121287430635,0.4366666666666666,False,8.723564890907564,9.05478807996015,0.825,5.067,0.38700000000000045,0.9167622715329125,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.12738461528009448,0.8726153847199055,False,1.0,0.8726153847199055,9.341347693426588
NC(=O)Cc1ccc(-c2ccc(Cc3nc(CC(N)=O)cs3)cc2)cc1,5.29,2.659,10.702,-1486.471827511159,-6.218,-0.927,B3LYP/6-31G*,7.599900000000004,0.6725521497213833,2.1736116100457803,0.37,False,8.718814913856118,8.998437300276832,0.852,5.067,0.38700000000000045,0.38866537367269854,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.702
CCc1ccc(Cc2cc(OC(=O)COCC(N)=O)ccn2)cc1,5.141,3.832,10.698,-1108.3391818960608,-6.136,-0.995,B3LYP/6-31G*,7.591600000000004,0.7438916571118338,2.2978115370216923,0.3766666666666666,False,8.733764674853752,8.999720630987943,0.849,5.067,0.38700000000000045,0.12897415987345134,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.698
CCS(=O)(=O)[C@H](C)C(=O)Nc1ccc(Cc2ccon2)cc1,5.194,7.501,10.678,-1390.9079230717164,-5.926,-0.732,B3LYP/6-31G*,7.548900000000006,0.8786609330244343,2.9404791393293177,0.3786844851608602,False,8.694182552579292,8.980752612545041,0.849,5.067,0.38700000000000045,0.22134754464768008,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,True,1.0,0.0,True,1.0,0.0,0.0
COCc1ccc(Cc2ccc(CCC(=O)C(C)(C)OC)cc2)cc1,5.483,2.771,10.663,-1080.829917802636,-6.096,-0.614,B3LYP/6-31G*,7.608800000000009,0.6806229775078732,2.189166840572246,0.46,False,8.730194804696723,9.031306669167185,0.816,5.067,0.38700000000000045,0.7250439257750784,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.663
NC(=O)Cc1ccc(-c2ccc(N3C(=O)CC4(CCCCC4)C3=O)cc2)cc1,5.158,3.084,10.663,-1226.1159730605395,-6.035,-0.877,B3LYP/6-31G*,7.595200000000005,0.8281474529054537,2.7398056155820214,0.4142004085321362,False,8.73529316489453,8.994612695238095,0.834,5.067,0.38700000000000045,0.15860335876329895,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.663
CS(=O)(=O)CCc1csc(-c2ccc(CCC(N)=O)cc2)n1,4.59,4.254,10.659,-1713.931939800122,-6.012,-1.422,B3LYP/6-31G*,7.529800000000002,0.8335041776680112,2.242130671184235,0.3533333333333333,False,8.722339021715584,8.94128975248732,0.859,5.067,0.38700000000000045,-0.8313604629680603,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.659
C#CCc1ccnc(-c2ccnc(-c3ccnc(CC(N)=O)c3)c2)c1,4.736,2.654,10.654,-1065.922850382923,-6.513,-1.776,B3LYP/6-31G*,7.592700000000005,0.7292612154539522,2.7017435438689503,0.3133333333333333,False,8.687156253340087,8.904630933716959,0.875,5.067,0.38700000000000045,-0.5768979313258451,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.654
NC(=O)Cc1ccc(/C=C\C=C/c2cc(CC(N)=O)ccn2)cc1,4.526,2.252,10.64,-1050.1424925727333,-5.976,-1.45,B3LYP/6-31G*,7.564000000000005,0.7613629749457508,2.548563346976444,0.3377035623409669,False,8.689825152775237,8.909692137422052,0.865,5.067,0.38700000000000045,-0.9429056823180726,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.64
CC(=O)C1(NCN2CCN(C(=O)OC(C)C)CC2)CCCCC1,4.86,4.114,10.632,-1056.3898017241304,-5.463,-0.602,B3LYP/6-31G*,7.559300000000012,0.8374177602489752,2.716367176819988,0.3810368956743002,False,8.7063721624425,8.936950392254252,0.848,5.067,0.38700000000000045,-0.3607790688351955,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.632
COc1ccc(Cc2cc(C(=O)Cc3ccc(CC(N)=O)cc3)ccn2)cc1,3.91,4.439,10.615,-1224.853181256985,-5.893,-1.983,B3LYP/6-31G*,7.608800000000007,0.6142556522337003,2.117826006201124,0.3433333333333333,False,8.704145225496745,8.889309197446254,0.863,5.067,0.38700000000000045,-2.01652841856194,False,0.25826420928096994,0.7417357907190301,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,0.7417357907190301,7.8735254184825045
NC(=O)Cc1cc(-c2ccc(C=O)cc2)ccc1-c1ccc(C=O)c(C=O)c1,3.714,6.482,10.605,-1242.311473897888,-6.526,-2.812,B3LYP/6-31G*,7.6151000000000035,0.6433688713223396,2.525310952647084,0.3266666666666666,False,8.684253340396465,8.865911129347417,0.869,5.067,0.38700000000000045,-2.3581356528213524,False,0.4290678264106762,0.5709321735893238,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.4621538457746433,0.5378461542253568,False,1.0,0.3070736738885416,3.256516311587984
COc1cc(C(=O)N(CC(N)=O)c2ccc(F)c(F)c2)ccn1,4.82,5.466,10.604,-1168.991085275614,-6.111,-1.291,B3LYP/6-31G*,7.516600000000008,0.9041125946253368,2.349133179567241,0.48,False,8.733742979355952,8.9876778760308,0.808,5.067,0.38700000000000045,-0.4304948309289532,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.604
Cc1ccc(/C=C\c2ccc(/C=C\c3c[nH]c(=O)[nH]c3=O)cc2)cc1F,4.599,3.104,10.597,-1170.2437934867853,-5.857,-1.258,B3LYP/6-31G*,7.58780000000001,0.7034575239846734,2.4822442503784217,0.401581756428918,False,8.691304336954506,8.918648546132308,0.839,5.067,0.38700000000000045,-0.8156744164969644,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.597
CCN(c1ccc(C)cc1)c1nc(CCS(C)(=O)=O)cs1,4.773,6.605,10.59,-1639.8883029085755,-5.382,-0.609,B3LYP/6-31G*,7.530300000000008,0.8186100813115232,2.463198792845961,0.441581756428918,False,8.693285161371174,8.942784116746898,0.823,5.067,0.38700000000000045,-0.5124108513891195,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.5630769226149118,0.4369230773850882,False,1.0,0.4369230773850882,4.627015389508084
NC(=O)CCCc1ccc(CCCc2ccc(C=O)cc2)cc1,4.677,5.867,10.589,-981.1882900777039,-6.305,-1.628,B3LYP/6-31G*,7.582500000000007,0.7208523235957577,1.9147607519948124,0.4433333333333333,False,8.729265998112902,8.943427168685181,0.823,5.067,0.38700000000000045,-0.6797286804141379,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.589
N#Cc1ccc(Cc2ccc(C(=O)COCC(N)=O)cc2)cc1,4.597,7.62,10.588,-1030.691877080153,-6.616,-2.019,B3LYP/6-31G*,7.563300000000005,0.7896535519900968,2.057487228595136,0.4533333333333333,False,8.725539665310922,8.950748221438001,0.819,5.067,0.38700000000000045,-0.8191602046016517,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,True,1.0,0.0,True,1.0,0.0,0.0
COCc1ccc(-c2cc(CCc3ccc(CC(N)=O)o3)ccn2)cc1,4.683,2.198,10.58,-1148.6238323144441,-5.792,-1.109,B3LYP/6-31G*,7.590300000000004,0.6759741933169682,2.3979568740790445,0.46,False,8.688491409250584,8.948183340274108,0.816,5.067,0.38700000000000045,-0.669271316100074,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.58
Cc1nonc1S(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,4.438,4.937,10.577,-1523.6003986756532,-6.544,-2.106,B3LYP/6-31G*,7.578300000000006,0.8320139688385594,2.34627377138791,0.4413749998020745,False,8.759679607280495,8.929626495610233,0.823,5.067,0.38700000000000045,-1.0962803589243395,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.577
O=C(c1ccc([C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1,4.812,3.093,10.559,-1479.6825687150786,-6.867,-2.055,B3LYP/6-31G*,7.556200000000008,0.8094992381202017,2.6245611131239617,0.4519176470588235,False,8.698493507747713,8.92047913117165,0.819,5.067,0.38700000000000045,-0.4444379833477047,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.559
CC(C)(C)CCc1cc([C@@H](N)Cc2cccnc2Cl)ccn1,5.343,4.131,10.542,-1324.801117386583,-6.546,-1.203,B3LYP/6-31G*,7.566400000000007,0.8339467127740847,3.0809949022549183,0.4891982496953583,False,8.674361783162349,8.933381680323388,0.804,5.067,0.38700000000000045,0.4810387584469273,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.542
COc1ccc(C(=O)SCC(=O)Nc2csc(C)n2)cc1,4.201,4.73,10.52,-1673.460879602743,-5.697,-1.496,B3LYP/6-31G*,7.461000000000004,0.9163419060888768,2.337487166716395,0.4933333333333333,False,8.685422236372803,8.914479398316582,0.803,5.067,0.38700000000000045,-1.5093462493298537,False,0.004673124664926864,0.9953268753350731,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,0.9953268753350731,10.470838728524969
NC(=O)Cc1ccnc(-c2ccc(Cc3ccccn3)c(C=O)c2)c1,4.711,3.836,10.502,-1087.061510777207,-6.443,-1.732,B3LYP/6-31G*,7.579900000000004,0.7034471281026355,2.4739627746381814,0.4666666666666667,False,8.684227286587504,8.875231659058349,0.813,5.067,0.38700000000000045,-0.6204702826344427,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.502
NC(=O)Cc1cc(Cc2cc(C=O)ccn2)ccc1-c1ccccn1,4.209,1.281,10.491,-1087.0529400020275,-6.465,-2.257,B3LYP/6-31G*,7.597300000000003,0.7034471281026355,2.508955082330488,0.4733333333333333,False,8.698128055818273,8.869956893146464,0.811,5.067,0.38700000000000045,-1.4954030969111023,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.491
Cc1ccc(/C=C\c2nccnc2CS(=O)(=O)C(C)C)cc1C,4.157,3.58,10.485,-1357.20648476622,-5.822,-1.665,B3LYP/6-31G*,7.526100000000005,0.8404160319000578,2.708058454292514,0.4618479980186962,False,8.675502170520783,8.854312597732717,0.815,5.067,0.38700000000000045,-1.5860335876329863,False,0.04301679381649315,0.9569832061835069,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,0.9569832061835069,10.033968916834068
NC(=O)Cc1ccc(Cc2ccc(-c3cc(CC(N)=O)ccn3)cc2)cc1,4.987,2.724,10.707,-1165.7115018552431,-6.099,-1.112,B3LYP/6-31G*,7.585300000000005,0.677362430072587,2.107217270529331,0.3333333333333333,False,8.713259487983366,8.97349464343008,0.867,5.067,0.38700000000000045,-0.1394315241875154,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.707
CC(C)(C)c1ccc(CCc2nc(CCC(N)=O)cs2)cc1,5.647,2.919,10.686,-1283.2967679221217,-6.046,-0.399,B3LYP/6-31G*,7.543300000000006,0.8842216082509399,2.216883004097223,0.48,False,8.76123342661813,9.069581521975982,0.808,5.067,0.38700000000000045,1.010878550359486,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.686
NC(=O)Cc1ccc(-c2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,4.235,5.638,10.68,-1447.1714387368306,-6.019,-1.784,B3LYP/6-31G*,7.577300000000004,0.7136024996630356,2.0816737713879103,0.34,False,8.725933872692732,8.951719783917861,0.864,5.067,0.38700000000000045,-1.4500878515501585,False,0.0,1.0,4.3465,1.3954999999999997,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.68
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path: data/step5a_broadspectrum_docking.csv
content: name,smiles,Broad_Spectrum_Score,Broad_Rank,Broad_Rank_Pct,E_SARS_CoV_2,E_SARS_CoV_1,E_MERS_CoV,pIC50,Reward,R_total,R_ADMET,R_global
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mol_12,CC(C)(C)c1ccc(CCc2nc(CCC(N)=O)cs2)cc1,-6.7,25.0,0.6944444444444444,-6.7,-7.0,-6.7,7.543300000000006,8.76123342661813,9.069581521975982,0.808,10.686
mol_16,NC(=O)Cc1ccc(-c2ccc(N3C(=O)CC4(CCCCC4)C3=O)cc2)cc1,-7.8,1.0,0.027777777777777776,-8.3,-7.8,-8.1,7.595200000000005,8.73529316489453,8.994612695238095,0.834,10.663
mol_17,CS(=O)(=O)CCc1csc(-c2ccc(CCC(N)=O)cc2)n1,-6.5,30.0,0.8333333333333334,-7.0,-6.5,-6.8,7.529800000000002,8.722339021715584,8.94128975248732,0.859,10.659
mol_0,NC(=O)Cc1ccc(-c2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,-7.2,12.0,0.3333333333333333,-7.5,-7.2,-7.6,7.592200000000004,8.790548855694503,9.076185728069545,0.928,10.932
mol_14,NC(=O)Cc1ccc(-c2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,-7.2,12.0,0.3333333333333333,-7.5,-7.2,-7.5,7.577300000000004,8.725933872692732,8.951719783917861,0.864,10.68
mol_13,CC(C)(C)c1ccc(-c2cc(Cc3cc(CC(N)=O)ccn3)ccn2)cc1,-7.6,3.0,0.08333333333333333,-7.6,-8.1,-8.0,7.587100000000004,8.728502161282005,8.986979314183285,0.847,10.68
mol_18,C#CCc1ccnc(-c2ccnc(-c3ccnc(CC(N)=O)c3)c2)c1,-7.6,3.0,0.08333333333333333,-7.7,-8.0,-7.6,7.592700000000005,8.687156253340087,8.904630933716959,0.875,10.654
mol_15,COCc1ccc(Cc2ccc(CCC(=O)C(C)(C)OC)cc2)cc1,-6.6,28.0,0.7777777777777778,-6.6,-6.8,-6.7,7.608800000000009,8.730194804696723,9.031306669167185,0.816,10.663
mol_3,NC(=O)Cc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,-7.7,2.0,0.05555555555555555,-7.9,-7.7,-8.5,7.596700000000006,8.72111433313821,9.006350947314875,0.888,10.782
mol_19,NC(=O)Cc1ccc(/C=C\C=C/c2cc(CC(N)=O)ccn2)cc1,-7.1,19.0,0.5277777777777778,-7.1,-7.3,-7.5,7.564000000000005,8.689825152775237,8.909692137422052,0.865,10.64
mol_1,NC(=O)Cc1ccc(Cc2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,-7.5,6.0,0.16666666666666666,-7.5,-8.2,-7.5,7.582700000000009,8.746652511565642,9.058618224216511,0.923,10.904
mol_7,NC(=O)CCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,-6.8,23.0,0.6388888888888888,-7.2,-7.2,-6.8,7.555600000000004,8.718260668608979,9.009748777192788,0.853,10.716
mol_5,NC(=O)CCc1ccc(-c2ccc(CC(N)=O)cc2)cc1CC(N)=O,-7.2,12.0,0.3333333333333333,-7.2,-7.6,-7.9,7.594800000000004,8.70262684573472,9.013181075882816,0.871,10.755
mol_9,NC(=O)Cc1ccc(Cc2ccc(-c3cc(CC(N)=O)ccn3)cc2)cc1,-7.4,8.0,0.2222222222222222,-7.4,-7.8,-7.6,7.585300000000005,8.713259487983366,8.97349464343008,0.867,10.707
mol_10,NC(=O)Cc1ccc(-c2ccc(Cc3nc(CC(N)=O)cs3)cc2)cc1,-7.2,12.0,0.3333333333333333,-7.5,-7.4,-7.2,7.599900000000004,8.718814913856118,8.998437300276832,0.852,10.702
mol_11,CCc1ccc(Cc2cc(OC(=O)COCC(N)=O)ccn2)cc1,-6.7,25.0,0.6944444444444444,-6.9,-6.7,-6.7,7.591600000000004,8.733764674853752,8.999720630987943,0.849,10.698
mol_20,CC(=O)C1(NCN2CCN(C(=O)OC(C)C)CC2)CCCCC1,-6.4,33.0,0.9166666666666666,-6.4,-6.4,-6.6,7.559300000000012,8.7063721624425,8.936950392254252,0.848,10.632
mol_26,O=C(c1ccc([C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1,-7.3,11.0,0.3055555555555556,-7.3,-7.9,-7.7,7.556200000000008,8.698493507747713,8.92047913117165,0.819,10.559
mol_21,COc1cc(C(=O)N(CC(N)=O)c2ccc(F)c(F)c2)ccn1,-6.6,28.0,0.7777777777777778,-6.9,-6.6,-7.9,7.516600000000008,8.733742979355952,8.9876778760308,0.808,10.604
mol_25,Cc1nonc1S(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,-7.2,12.0,0.3333333333333333,-7.8,-7.5,-7.2,7.578300000000006,8.759679607280495,8.929626495610233,0.823,10.577
mol_8,NC(=O)CCc1ccc(Cc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,-7.4,8.0,0.2222222222222222,-7.4,-7.4,-7.6,7.604300000000006,8.711583735823325,9.060175729448918,0.901,10.863
mol_22,Cc1ccc(/C=C\c2ccc(/C=C\c3c[nH]c(=O)[nH]c3=O)cc2)cc1F,-7.6,3.0,0.08333333333333333,-8.2,-7.6,-7.6,7.58780000000001,8.691304336954506,8.918648546132308,0.839,10.597
mol_2,NC(=O)CCc1ccc(CCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,-7.4,8.0,0.2222222222222222,-7.6,-8.2,-7.4,7.602200000000005,8.68432663285972,9.0327132943378,0.901,10.835
mol_30,COc1ccc(C(=O)SCC(=O)Nc2csc(C)n2)cc1,-6.1,36.0,1.0,-6.1,-6.5,-6.7,7.461000000000004,8.685422236372803,8.914479398316582,0.803,10.52
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mol_32,Cc1ccc(/C=C\c2nccnc2CS(=O)(=O)C(C)C)cc1C,-6.5,30.0,0.8333333333333334,-6.5,-6.7,-7.2,7.526100000000005,8.675502170520783,8.854312597732717,0.815,10.485
mol_4,NC(=O)Cc1ccc(CCCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,-6.9,22.0,0.6111111111111112,-7.8,-7.9,-6.9,7.617400000000006,8.70277136056449,9.05243378122695,0.856,10.764
mol_28,NC(=O)Cc1ccnc(-c2ccc(Cc3ccccn3)c(C=O)c2)c1,-7.5,6.0,0.16666666666666666,-7.5,-7.7,-7.5,7.579900000000004,8.684227286587504,8.875231659058349,0.813,10.502
mol_29,NC(=O)Cc1cc(Cc2cc(C=O)ccn2)ccc1-c1ccccn1,-7.2,12.0,0.3333333333333333,-7.6,-7.2,-8.1,7.597300000000003,8.698128055818273,8.869956893146464,0.811,10.491
mol_23,NC(=O)CCCc1ccc(CCCc2ccc(C=O)cc2)cc1,-6.5,30.0,0.8333333333333334,-6.5,-6.8,-6.5,7.582500000000007,8.729265998112902,8.943427168685181,0.823,10.589
mol_31,NC(=O)CCc1ccc(Cc2ccc(CCC(N)=O)cc2)cc1,-6.8,23.0,0.6388888888888888,-7.0,-7.4,-6.8,7.5484000000000036,8.743794874322443,9.099674573467125,0.893,10.886
mol_35,CCCc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,-7.0,20.0,0.5555555555555556,-7.2,-7.0,-7.7,7.538300000000006,8.723564890907564,9.05478807996015,0.825,10.705
mol_24,COCc1ccc(-c2cc(CCc3ccc(CC(N)=O)o3)ccn2)cc1,-7.0,20.0,0.5555555555555556,-7.5,-7.6,-7.0,7.590300000000004,8.688491409250584,8.948183340274108,0.816,10.58
mol_34,NC(=O)Cc1ccc(CCCCc2ccc(CC(N)=O)cc2)cc1,-6.3,34.0,0.9444444444444444,-6.6,-6.8,-6.3,7.578100000000006,8.745391468957767,9.102765001249317,0.861,10.825
mol_33,NC(=O)CCc1ccc(Cc2ccc(CCc3ccc(CC(N)=O)cc3)cc2)cc1,-7.2,12.0,0.3333333333333333,-7.9,-8.0,-7.2,7.611500000000006,8.693626632859722,9.040819555223113,0.901,10.843


path: data/step5b_final_candidates.csv
content: smiles,Is_Final_Top,Filter_Status,Active_Set,Data_Source_Status,Reward,R0,R_DFT,R_total,dft_effect,pIC50,QED,Lipinski_Pass,Violations,MW,LogP,HBD,HBA,RotBonds,TPSA,hERG_Prob,hERG_Risk,R_ADMET,R_global,EHOMO_ev,ELUMO_ev,gap_ev,PySCF_Gap_eV,PySCF_Dipole_Debye,PySCF_HOMO_eV,PySCF_LUMO_eV,PySCF_Energy_Eh,restart,step,SA,LogP_Penalty,esp_min,status,gap_score,esp_score,rank_R0,rank_total,delta_rank,MW.1,LogP.1,QED.1,Calc_Method,Gap_Median,Gap_MAD,Gap_RZ,Gap_HardFail,Gap_Penalty,R_gap,Dip_Median,Dip_MAD,Dip_P90,Dip_SoftThr,Dip_HardThr,Dipole_HardFail,Dip_Penalty,R_dip,Physical_HardFail,R_conf,R_phys,R_global2,name,Broad_Spectrum_Score,Broad_Rank,Broad_Rank_Pct,E_SARS_CoV_2,E_SARS_CoV_1,E_MERS_CoV,Docking_Rank,Docking_Rank_Pct,Selection_Mode
NC(=O)Cc1ccc(-c2ccc(N3C(=O)CC4(CCCCC4)C3=O)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.73529316489453,8.73529316489453,0.6482988258589119,8.994612695238095,neutral,7.595200000000005,0.8281474529054537,True,0,376.4560000000001,3.595200000000002,1,3,4,80.47,0.4142004085321362,False,0.834,10.663,-10.4227,-7.4711,2.9516,5.158,3.084,-6.035,-0.877,-1226.1159730605395,6,38,2.7398056155820214,0.0,-0.532,xtb_success,0.5918554655127313,0.78,45,83,38,376.46,3.6,0.828,B3LYP/6-31G*,5.067,0.3870000000000004,0.1586033587632989,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.663,mol_16,-7.8,1.0,0.0277777777777777,-8.3,-7.8,-8.1,1.0,0.027777777777777776,docking_rank_top36
NC(=O)Cc1ccc(-c2ccc(Cc3cc(CC(N)=O)ccn3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.72111433313821,8.72111433313821,0.7130915354416629,9.006350947314875,physically_promoted,7.596700000000006,0.6773624300725871,True,0,359.429,2.3950000000000005,2,3,7,99.07,0.28,False,0.888,10.782,-10.0519,-6.7912,3.2607,5.333,2.983,-6.199,-0.865,-1165.709780522137,2,14,2.1426688189808782,0.0,-0.533,xtb_success,0.6851307649166615,0.7783333333333333,78,66,-12,359.43,2.4,0.677,B3LYP/6-31G*,5.067,0.3870000000000004,0.4636098179234882,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.782,mol_3,-7.7,2.0,0.0555555555555555,-7.9,-7.7,-8.5,2.0,0.05555555555555555,docking_rank_top36
CC(C)(C)c1ccc(-c2cc(Cc3cc(CC(N)=O)ccn3)ccn2)cc1,True,Pass,True,Step3c+4a+4b,8.728502161282005,8.728502161282005,0.646192882253201,8.986979314183285,neutral,7.587100000000004,0.7467504056198662,True,0,359.473,4.059700000000002,1,3,5,68.87,0.3833333333333333,False,0.847,10.68,-9.9394,-7.0049,2.9346,4.993,5.484,-5.945,-0.952,-1130.995236653063,31,10,2.319730415279317,0.0,-0.529,xtb_success,0.5867041175045729,0.785,63,90,27,359.47,4.06,0.747,B3LYP/6-31G*,5.067,0.3870000000000004,-0.1289741598734513,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.68,mol_13,-7.6,3.0,0.0833333333333333,-7.6,-8.1,-8.0,3.0,0.08333333333333333,docking_rank_top36
Cc1ccc(/C=C\c2ccc(/C=C\c3c[nH]c(=O)[nH]c3=O)cc2)cc1F,True,Pass,True,Step3c+4a+4b,8.691304336954506,8.691304336954506,0.5683605229445059,8.918648546132308,neutral,7.58780000000001,0.7034575239846734,True,0,348.37700000000007,3.8515200000000025,2,2,4,65.72,0.401581756428918,False,0.839,10.597,-10.1262,-7.6044,2.5218,4.599,3.104,-5.857,-1.258,-1170.2437934867853,13,9,2.4822442503784217,0.0,-0.513,xtb_success,0.4640864613492941,0.8116666666666666,144,160,16,348.38,3.85,0.703,B3LYP/6-31G*,5.067,0.3870000000000004,-0.8156744164969644,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.597,mol_22,-7.6,3.0,0.0833333333333333,-8.2,-7.6,-7.6,3.0,0.08333333333333333,docking_rank_top36
C#CCc1ccnc(-c2ccnc(-c3ccnc(CC(N)=O)c3)c2)c1,True,Pass,True,Step3c+4a+4b,8.687156253340087,8.687156253340087,0.5436867009421796,8.904630933716959,neutral,7.592700000000005,0.7292612154539522,True,0,328.37500000000006,2.4091000000000005,1,4,5,81.76,0.3133333333333333,False,0.875,10.654,-10.177,-7.7161,2.4609,4.736,2.654,-6.513,-1.776,-1065.922850382923,37,25,2.7017435438689503,0.0,-0.538,xtb_success,0.4466952870602567,0.77,161,167,6,328.38,2.41,0.729,B3LYP/6-31G*,5.067,0.3870000000000004,-0.5768979313258451,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.654,mol_18,-7.6,3.0,0.0833333333333333,-7.7,-8.0,-7.6,3.0,0.08333333333333333,docking_rank_top36
NC(=O)Cc1ccc(Cc2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.746652511565642,8.746652511565642,0.7799142816271769,9.058618224216511,physically_promoted,7.582700000000009,0.680119200920715,True,0,358.44100000000003,3.000000000000001,2,2,7,86.18,0.1933333333333333,False,0.923,10.904,-10.2365,-6.6417,3.5949,5.306,5.582,-6.038,-0.732,-1149.6725352322997,83,28,1.7610708889472235,0.0,-0.534,xtb_success,0.7813061166102528,0.7766666666666666,33,25,-8,358.44,3.0,0.68,B3LYP/6-31G*,5.067,0.3870000000000004,0.4165516785102016,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.904,mol_1,-7.5,6.0,0.1666666666666666,-7.5,-8.2,-7.5,6.0,0.16666666666666666,docking_rank_top36
NC(=O)Cc1ccnc(-c2ccc(Cc3ccccn3)c(C=O)c2)c1,True,Pass,True,Step3c+4a+4b,8.684227286587504,8.684227286587504,0.477510931177111,8.875231659058349,neutral,7.579900000000004,0.7034471281026355,True,0,331.37500000000006,2.574700000000001,1,4,6,85.94,0.4666666666666667,False,0.813,10.502,-10.1534,-8.074,2.0794,4.711,3.836,-6.443,-1.732,-1087.061510777207,44,15,2.4739627746381814,0.0,-0.527,xtb_success,0.3443013302530158,0.7883333333333333,173,178,5,331.38,2.57,0.703,B3LYP/6-31G*,5.067,0.3870000000000004,-0.6204702826344427,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.502,mol_28,-7.5,6.0,0.1666666666666666,-7.5,-7.7,-7.5,6.0,0.16666666666666666,docking_rank_top36
NC(=O)CCc1ccc(Cc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.711583735823325,8.711583735823325,0.8714799840639853,9.060175729448918,physically_promoted,7.604300000000006,0.5910238398575833,True,0,386.4950000000001,3.313900000000001,2,2,9,86.18,0.2466666666666666,False,0.901,10.863,-10.3051,-6.1593,4.1458,5.738,5.936,-5.967,-0.229,-1228.2948124889622,83,19,1.882281841054727,0.0,-0.535,xtb_success,0.9128285486628364,0.775,101,23,-78,386.5,3.31,0.591,B3LYP/6-31G*,5.067,0.3870000000000004,1.1694819091227846,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0141538461422325,0.9858461538577674,False,1.0,0.9858461538577674,10.709246769356929,mol_8,-7.4,8.0,0.2222222222222222,-7.4,-7.4,-7.6,8.0,0.2222222222222222,docking_rank_top36
NC(=O)CCc1ccc(CCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.68432663285972,8.68432663285972,0.8709666536952011,9.0327132943378,physically_promoted,7.602200000000005,0.5455922130581462,True,0,400.5220000000001,3.508300000000002,2,2,10,86.18,0.2466666666666666,False,0.901,10.835,-10.2817,-6.1433,4.1384,5.831,1.522,-5.993,-0.163,-1267.6086028711566,83,18,1.906694736693576,0.0,-0.534,xtb_success,0.9113809338502874,0.7766666666666666,171,46,-125,400.52,3.51,0.546,B3LYP/6-31G*,5.067,0.3870000000000004,1.3315710559907712,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.835,mol_2,-7.4,8.0,0.2222222222222222,-7.6,-8.2,-7.4,8.0,0.2222222222222222,docking_rank_top36
NC(=O)Cc1ccc(Cc2ccc(-c3cc(CC(N)=O)ccn3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.713259487983366,8.713259487983366,0.6505878886167824,8.97349464343008,neutral,7.585300000000005,0.677362430072587,True,0,359.42900000000003,2.3950000000000005,2,3,7,99.07,0.3333333333333333,False,0.867,10.707,-10.0323,-7.0652,2.9671,4.987,2.724,-6.099,-1.112,-1165.7115018552431,73,19,2.107217270529331,0.0,-0.534,xtb_success,0.5965541265954035,0.7766666666666666,98,110,12,359.43,2.4,0.677,B3LYP/6-31G*,5.067,0.3870000000000004,-0.1394315241875154,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.707,mol_9,-7.4,8.0,0.2222222222222222,-7.4,-7.8,-7.6,8.0,0.2222222222222222,docking_rank_top36
O=C(c1ccc([C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(F)c(F)c1,True,Pass,True,Step3c+4a+4b,8.698493507747713,8.698493507747713,0.5549640585598427,8.92047913117165,neutral,7.556200000000008,0.8094992381202017,True,0,336.359,3.097900000000002,0,3,3,51.21,0.4519176470588235,False,0.819,10.559,-11.0987,-8.3215,2.7772,4.812,3.093,-6.867,-2.055,-1479.6825687150786,50,3,2.6245611131239617,0.0,-0.645,xtb_success,0.5392343693712038,0.5916666666666667,124,158,34,336.36,3.1,0.809,B3LYP/6-31G*,5.067,0.3870000000000004,-0.4444379833477047,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.559,mol_26,-7.3,11.0,0.3055555555555556,-7.3,-7.9,-7.7,11.0,0.3055555555555556,docking_rank_top36
NC(=O)Cc1ccc(-c2ccc(-c3ccc(CC(N)=O)cc3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.790548855694503,8.790548855694503,0.7140921809375982,9.076185728069545,neutral,7.592200000000004,0.7198180512365173,True,0,344.414,3.076200000000001,2,2,6,86.18,0.18,False,0.928,10.932,-10.179,-6.9135,3.2655,4.96,3.527,-5.878,-0.918,-1110.3619922463488,83,87,1.6156016992376117,0.0,-0.533,xtb_success,0.6865602584822832,0.7783333333333333,6,12,6,344.41,3.08,0.72,B3LYP/6-31G*,5.067,0.3870000000000004,-0.186489663600802,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.932,mol_0,-7.2,12.0,0.3333333333333333,-7.5,-7.2,-7.6,12.0,0.3333333333333333,docking_rank_top36
NC(=O)CCc1ccc(Cc2ccc(CCc3ccc(CC(N)=O)cc3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.693626632859722,8.693626632859722,0.8679823059084777,9.040819555223113,physically_promoted,7.611500000000006,0.5455922130581462,True,0,400.5220000000001,3.508300000000002,2,2,10,86.18,0.2466666666666666,False,0.901,10.843,-10.2927,-6.1759,4.1169,5.867,6.046,-6.024,-0.157,-1267.606493472426,83,26,1.906694736693576,0.0,-0.534,xtb_success,0.907117579869254,0.7766666666666666,136,35,-101,400.52,3.51,0.546,B3LYP/6-31G*,5.067,0.3870000000000004,1.3943152418751523,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.1044102563245866,0.8955897436754134,False,1.0,0.8955897436754134,9.710879590672508,mol_33,-7.2,12.0,0.3333333333333333,-7.9,-8.0,-7.2,12.0,0.3333333333333333,docking_rank_top36
NC(=O)CCc1ccc(-c2ccc(CC(N)=O)cc2)cc1CC(N)=O,True,Pass,True,Step3c+4a+4b,8.70262684573472,8.70262684573472,0.7763855753702396,9.013181075882816,physically_promoted,7.594800000000004,0.6582124336880412,True,0,339.3950000000001,0.8270999999999997,3,3,8,129.27,0.3233333333333333,False,0.871,10.755,-10.2622,-6.6413,3.6209,5.357,3.088,-6.27,-0.913,-1126.6336464307212,83,15,2.2127937110930294,0.0,-0.551,xtb_success,0.788407964814628,0.7483333333333333,114,59,-55,339.4,0.83,0.658,B3LYP/6-31G*,5.067,0.3870000000000004,0.505439275179743,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.755,mol_5,-7.2,12.0,0.3333333333333333,-7.2,-7.6,-7.9,12.0,0.3333333333333333,docking_rank_top36
NC(=O)Cc1ccc(-c2ccc(Cc3nc(CC(N)=O)cs3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.718814913856118,8.718814913856118,0.699055966051783,8.998437300276832,neutral,7.599900000000004,0.6725521497213833,True,0,365.458,2.4565,2,4,7,99.07,0.37,False,0.852,10.702,-10.3232,-7.12,3.2032,5.29,2.659,-6.218,-0.927,-1486.471827511159,41,14,2.1736116100457803,0.0,-0.537,xtb_success,0.66793709435969,0.7716666666666666,84,77,-7,365.46,2.46,0.673,B3LYP/6-31G*,5.067,0.3870000000000004,0.3886653736726985,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.702,mol_10,-7.2,12.0,0.3333333333333333,-7.5,-7.4,-7.2,12.0,0.3333333333333333,docking_rank_top36
NC(=O)Cc1ccc(-c2ccc(-c3nc(CC(N)=O)cs3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.725933872692732,8.725933872692732,0.5644647780628234,8.951719783917861,neutral,7.577300000000004,0.7136024996630356,True,0,351.431,2.5327,2,4,6,99.07,0.34,False,0.864,10.68,-10.2831,-7.7286,2.5545,4.235,5.638,-6.019,-1.784,-1447.1714387368306,41,19,2.0816737713879103,0.0,-0.534,xtb_success,0.4735211115183191,0.7766666666666666,68,127,59,351.43,2.53,0.714,B3LYP/6-31G*,5.067,0.3870000000000004,-1.4500878515501583,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.68,mol_14,-7.2,12.0,0.3333333333333333,-7.5,-7.2,-7.5,12.0,0.3333333333333333,docking_rank_top36
Cc1nonc1S(=O)(=O)c1ccc(C(=O)N2CCCCCCC2)cc1,True,Pass,True,Step3c+4a+4b,8.759679607280495,8.759679607280495,0.4248672208243463,8.929626495610233,neutral,7.578300000000006,0.8320139688385594,True,0,363.43900000000025,2.617120000000001,0,6,3,93.37,0.4413749998020745,False,0.823,10.577,-10.5822,-8.5553,2.0269,4.438,4.937,-6.544,-2.106,-1523.6003986756532,16,3,2.34627377138791,0.0,-0.614,xtb_success,0.3312388868919233,0.6433333333333334,24,151,127,363.44,2.62,0.832,B3LYP/6-31G*,5.067,0.3870000000000004,-1.0962803589243395,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.577,mol_25,-7.2,12.0,0.3333333333333333,-7.8,-7.5,-7.2,12.0,0.3333333333333333,docking_rank_top36
NC(=O)Cc1cc(Cc2cc(C=O)ccn2)ccc1-c1ccccn1,True,Pass,True,Step3c+4a+4b,8.698128055818273,8.698128055818273,0.4295720933204742,8.869956893146464,physically_filtered,7.597300000000003,0.7034471281026355,True,0,331.37500000000006,2.574700000000001,1,4,6,85.94,0.4733333333333333,False,0.811,10.491,-10.3168,-8.457,1.8598,4.209,1.281,-6.465,-2.257,-1087.0529400020275,36,13,2.508955082330488,0.0,-0.549,xtb_success,0.2915315618863918,0.7516666666666666,126,181,55,331.38,2.57,0.703,B3LYP/6-31G*,5.067,0.3870000000000004,-1.4954030969111023,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.491,mol_29,-7.2,12.0,0.3333333333333333,-7.6,-7.2,-8.1,12.0,0.3333333333333333,docking_rank_top36
NC(=O)Cc1ccc(/C=C\C=C/c2cc(CC(N)=O)ccn2)cc1,True,Pass,True,Step3c+4a+4b,8.689825152775237,8.689825152775237,0.5496674616170389,8.909692137422052,neutral,7.564000000000005,0.7613629749457508,True,0,321.38,1.8638,2,3,7,99.07,0.3377035623409669,False,0.865,10.64,-10.0035,-7.5251,2.4784,4.526,2.252,-5.976,-1.45,-1050.142492572733,37,14,2.548563346976444,0.0,-0.533,xtb_success,0.4516678023100556,0.7783333333333333,150,165,15,321.38,1.86,0.761,B3LYP/6-31G*,5.067,0.3870000000000004,-0.9429056823180726,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.64,mol_19,-7.1,19.0,0.5277777777777778,-7.1,-7.3,-7.5,19.0,0.5277777777777778,docking_rank_top36
CCCc1ccc(-c2ccc(CC(N)=O)cc2CC(N)=O)cc1,True,Pass,True,Step3c+4a+4b,8.723564890907564,8.723564890907564,0.8280579726314661,9.05478807996015,physically_promoted,7.538300000000006,0.8222211693311551,True,0,310.397,2.3617,2,2,7,86.18,0.4366666666666666,False,0.825,10.705,-10.3175,-6.4575,3.8601,5.593,6.074,-6.245,-0.652,-997.2520728979224,6,7,2.0757121287430635,0.0,-0.534,xtb_success,0.8500828180449517,0.7766666666666666,73,27,-46,310.4,2.36,0.822,B3LYP/6-31G*,5.067,0.3870000000000004,0.9167622715329125,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.1273846152800944,0.8726153847199055,False,1.0,0.8726153847199055,9.341347693426588,mol_35,-7.0,20.0,0.5555555555555556,-7.2,-7.0,-7.7,20.0,0.5555555555555556,docking_rank_top36
COCc1ccc(-c2cc(CCc3ccc(CC(N)=O)o3)ccn2)cc1,True,Pass,True,Step3c+4a+4b,8.688491409250584,8.688491409250584,0.6492298275588079,8.948183340274108,neutral,7.590300000000004,0.6759741933169682,True,0,350.418,3.301000000000001,1,4,8,78.35,0.46,False,0.816,10.58,-10.0496,-7.1219,2.9277,4.683,2.198,-5.792,-1.109,-1148.623832314444,12,8,2.3979568740790445,0.0,-0.52,xtb_success,0.5846140393697256,0.8,154,131,-23,350.42,3.3,0.676,B3LYP/6-31G*,5.067,0.3870000000000004,-0.669271316100074,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.58,mol_24,-7.0,20.0,0.5555555555555556,-7.5,-7.6,-7.0,20.0,0.5555555555555556,docking_rank_top36
NC(=O)Cc1ccc(CCCc2ccc(Cc3ccc(CC(N)=O)cc3)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.70277136056449,8.70277136056449,0.8741560516561482,9.05243378122695,physically_promoted,7.617400000000006,0.5455922130581462,True,0,400.5220000000001,3.508300000000002,2,2,10,86.18,0.36,False,0.856,10.764,-10.3085,-6.1429,4.1656,5.832,2.629,-6.104,-0.272,-1267.6067108532038,83,25,1.8742474596458845,0.0,-0.535,xtb_success,0.916651502365926,0.775,113,29,-84,400.52,3.51,0.546,B3LYP/6-31G*,5.067,0.3870000000000004,1.333313950043114,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.764,mol_4,-6.9,22.0,0.6111111111111112,-7.8,-7.9,-6.9,22.0,0.6111111111111112,docking_rank_top36
NC(=O)CCc1ccc(Cc2ccc(CCC(N)=O)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.743794874322443,8.743794874322443,0.8896992478616985,9.099674573467125,physically_promoted,7.5484000000000036,0.7821291998590602,True,0,310.397,2.1132,2,2,8,86.18,0.2666666666666666,False,0.893,10.886,-10.3931,-6.0905,4.3025,5.98,4.09,-6.007,-0.026,-997.2495562630002,83,20,1.773952447233773,0.0,-0.538,xtb_success,0.9409989255167124,0.77,35,5,-30,310.4,2.11,0.782,B3LYP/6-31G*,5.067,0.3870000000000004,1.5912622697900185,False,0.0456311348950092,0.9543688651049907,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,0.9543688651049907,10.389259465532929,mol_31,-6.8,23.0,0.6388888888888888,-7.0,-7.4,-6.8,23.0,0.6388888888888888,docking_rank_top36
NC(=O)CCc1ccc(CCc2nc(CC(N)=O)cs2)cc1,True,Pass,True,Step3c+4a+4b,8.718260668608979,8.718260668608979,0.7287202714595202,9.009748777192788,physically_promoted,7.555600000000004,0.7689132732947446,True,0,317.414,1.3739999999999994,2,4,8,99.07,0.3666666666666666,False,0.853,10.716,-10.4532,-7.1074,3.3458,5.355,5.394,-6.227,-0.871,-1334.0552194651714,73,11,2.204593828650776,0.0,-0.537,xtb_success,0.7103146735136003,0.7716666666666666,86,63,-23,317.41,1.37,0.769,B3LYP/6-31G*,5.067,0.3870000000000004,0.5019534870750554,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.716,mol_7,-6.8,23.0,0.6388888888888888,-7.2,-7.2,-6.8,23.0,0.6388888888888888,docking_rank_top36
CC(C)(C)c1ccc(CCc2nc(CCC(N)=O)cs2)cc1,True,Pass,True,Step3c+4a+4b,8.76123342661813,8.76123342661813,0.77087023839463,9.069581521975982,neutral,7.543300000000006,0.8842216082509399,True,0,316.4699999999999,3.6437000000000017,1,3,6,55.98,0.48,False,0.808,10.686,-10.3969,-6.841,3.5559,5.647,2.919,-6.046,-0.399,-1283.2967679221215,49,10,2.216883004097223,0.0,-0.537,xtb_success,0.7705289119923288,0.7716666666666666,22,19,-3,316.47,3.64,0.884,B3LYP/6-31G*,5.067,0.3870000000000004,1.010878550359486,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.686,mol_12,-6.7,25.0,0.6944444444444444,-6.7,-7.0,-6.7,25.0,0.6944444444444444,docking_rank_top36
CCc1ccc(Cc2cc(OC(=O)COCC(N)=O)ccn2)cc1,True,Pass,True,Step3c+4a+4b,8.733764674853752,8.733764674853752,0.664889890335476,8.999720630987943,neutral,7.591600000000004,0.7438916571118338,True,0,328.36799999999994,1.6420999999999994,1,5,8,91.51,0.3766666666666666,False,0.849,10.698,-10.3315,-7.3299,3.0015,5.141,3.832,-6.136,-0.995,-1108.3391818960608,2,10,2.2978115370216923,0.0,-0.52,xtb_success,0.6069855576221086,0.8,51,76,25,328.37,1.64,0.744,B3LYP/6-31G*,5.067,0.3870000000000004,0.1289741598734513,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.698,mol_11,-6.7,25.0,0.6944444444444444,-6.9,-6.7,-6.7,25.0,0.6944444444444444,docking_rank_top36
Cc1nnc(S(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)s1,True,Pass,True,Step3c+4a+4b,8.723839654233313,8.723839654233313,0.553639948087617,8.94529563346836,neutral,7.486400000000003,0.931216453605686,True,0,325.415,2.2738200000000006,1,6,4,89.02,0.2866666666666667,False,0.885,10.716,-10.959,-8.212,2.747,4.974,4.492,-6.633,-1.658,-1690.61272581111,16,4,2.281685725695328,0.0,-0.635,xtb_success,0.5301999258394529,0.6083333333333334,72,134,62,325.42,2.27,0.931,B3LYP/6-31G*,5.067,0.3870000000000004,-0.1620891468679864,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.716,mol_6,-6.7,25.0,0.6944444444444444,-7.0,-7.0,-6.7,25.0,0.6944444444444444,docking_rank_top36
COCc1ccc(Cc2ccc(CCC(=O)C(C)(C)OC)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.730194804696723,8.730194804696723,0.7527796611761495,9.031306669167185,physically_promoted,7.608800000000009,0.6806229775078732,True,0,340.463,4.350500000000004,0,3,9,35.53,0.46,False,0.816,10.663,-10.372,-7.2105,3.1615,5.483,2.771,-6.096,-0.614,-1080.829917802636,95,12,2.189166840572246,0.0,-0.412,xtb_success,0.6553995159659277,0.9800000000000002,56,48,-8,340.46,4.35,0.681,B3LYP/6-31G*,5.067,0.3870000000000004,0.7250439257750784,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.663,mol_15,-6.6,28.0,0.7777777777777778,-6.6,-6.8,-6.7,28.0,0.7777777777777778,docking_rank_top36
COc1cc(C(=O)N(CC(N)=O)c2ccc(F)c(F)c2)ccn1,True,Pass,True,Step3c+4a+4b,8.733742979355952,8.733742979355952,0.6348372416871166,8.9876778760308,neutral,7.516600000000008,0.9041125946253368,True,0,321.283,1.5005,1,4,5,85.52,0.48,False,0.808,10.604,-10.5685,-7.723,2.8455,4.82,5.466,-6.111,-1.291,-1168.991085275614,29,4,2.349133179567241,0.0,-0.514,xtb_success,0.5597674881244523,0.81,52,87,35,321.28,1.5,0.904,B3LYP/6-31G*,5.067,0.3870000000000004,-0.4304948309289532,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.604,mol_21,-6.6,28.0,0.7777777777777778,-6.9,-6.6,-7.9,28.0,0.7777777777777778,docking_rank_top36
NC(=O)CCCc1ccc(CCCc2ccc(C=O)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.729265998112902,8.729265998112902,0.535402926430695,8.943427168685181,neutral,7.582500000000007,0.7208523235957577,True,0,309.409,3.482400000000003,1,2,9,60.16,0.4433333333333333,False,0.823,10.589,-10.4174,-8.0112,2.4062,4.677,5.867,-6.305,-1.628,-981.188290077704,7,9,1.9147607519948124,0.0,-0.533,xtb_success,0.4312898949009929,0.7783333333333333,59,137,78,309.41,3.48,0.721,B3LYP/6-31G*,5.067,0.3870000000000004,-0.6797286804141379,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.589,mol_23,-6.5,30.0,0.8333333333333334,-6.5,-6.8,-6.5,30.0,0.8333333333333334,docking_rank_top36
CS(=O)(=O)CCc1csc(-c2ccc(CCC(N)=O)cc2)n1,True,Pass,True,Step3c+4a+4b,8.722339021715584,8.722339021715584,0.5473768269293398,8.94128975248732,neutral,7.529800000000002,0.8335041776680112,True,0,338.45400000000006,1.8151,1,5,7,90.12,0.3533333333333333,False,0.859,10.659,-10.3493,-7.5749,2.7744,4.59,4.254,-6.012,-1.422,-1713.931939800122,5,8,2.242130671184235,0.0,-0.659,xtb_success,0.5383954670419139,0.5683333333333334,75,141,66,338.45,1.82,0.834,B3LYP/6-31G*,5.067,0.3870000000000004,-0.8313604629680603,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.659,mol_17,-6.5,30.0,0.8333333333333334,-7.0,-6.5,-6.8,30.0,0.8333333333333334,docking_rank_top36
Cc1ccc(/C=C\c2nccnc2CS(=O)(=O)C(C)C)cc1C,True,Pass,True,Step3c+4a+4b,8.675502170520783,8.675502170520783,0.4470260680298328,8.854312597732717,neutral,7.526100000000005,0.8404160319000578,True,0,330.4530000000001,3.5870400000000027,0,4,5,59.92,0.4618479980186962,False,0.815,10.485,-10.0174,-7.7592,2.2582,4.157,3.58,-5.822,-1.665,-1357.20648476622,13,5,2.708058454292514,0.0,-0.653,xtb_success,0.3907515257569041,0.5783333333333334,199,184,-15,330.45,3.59,0.84,B3LYP/6-31G*,5.067,0.3870000000000004,-1.5860335876329863,False,0.0430167938164931,0.9569832061835069,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,0.9569832061835069,10.033968916834068,mol_32,-6.5,30.0,0.8333333333333334,-6.5,-6.7,-7.2,30.0,0.8333333333333334,docking_rank_top36
CC(=O)C1(NCN2CCN(C(=O)OC(C)C)CC2)CCCCC1,True,Pass,True,Step3c+4a+4b,8.7063721624425,8.7063721624425,0.5764455745293778,8.936950392254252,neutral,7.559300000000012,0.8374177602489752,True,0,325.45300000000015,1.9879999999999995,1,5,5,61.88,0.3810368956743002,False,0.848,10.632,-9.7527,-7.0473,2.7053,4.86,4.114,-5.463,-0.602,-1056.3898017241304,10,3,2.716367176819988,0.0,-0.572,xtb_success,0.5177793921848255,0.7133333333333335,108,145,37,325.45,1.99,0.837,B3LYP/6-31G*,5.067,0.3870000000000004,-0.3607790688351955,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.632,mol_20,-6.4,33.0,0.9166666666666666,-6.4,-6.4,-6.6,33.0,0.9166666666666666,docking_rank_top36
NC(=O)Cc1ccc(CCCCc2ccc(CC(N)=O)cc2)cc1,True,Pass,True,Step3c+4a+4b,8.745391468957767,8.745391468957767,0.8934338307288776,9.102765001249317,physically_promoted,7.578100000000006,0.6934989076985447,True,0,324.424,2.3076,2,2,9,86.18,0.3466666666666667,False,0.861,10.825,-10.4145,-6.0924,4.3222,6.059,5.333,-6.208,-0.149,-1036.5590696496529,83,24,1.794579848915122,0.0,-0.535,xtb_success,0.9441911867555394,0.775,34,4,-30,324.42,2.31,0.693,B3LYP/6-31G*,5.067,0.3870000000000004,1.7289508999251897,False,0.1144754499625947,0.8855245500374053,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,0.8855245500374053,9.58580325415491,mol_34,-6.3,34.0,0.9444444444444444,-6.6,-6.8,-6.3,34.0,0.9444444444444444,docking_rank_top36
CC(C)(C)CCc1cc([C@@H](N)Cc2cccnc2Cl)ccn1,True,Pass,True,Step3c+4a+4b,8.674361783162349,8.674361783162349,0.6475497429025974,8.933381680323388,neutral,7.566400000000007,0.8339467127740847,True,0,317.864,4.351200000000003,1,3,5,51.8,0.4891982496953583,False,0.804,10.542,-9.9211,-7.1866,2.7346,5.343,4.131,-6.546,-1.203,-1324.801117386583,24,7,3.0809949022549183,0.0,-0.372,xtb_success,0.5264996327179963,0.93,200,149,-51,317.86,4.35,0.834,B3LYP/6-31G*,5.067,0.3870000000000004,0.4810387584469273,False,0.0,1.0,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,1.0,10.542,mol_27,-6.3,34.0,0.9444444444444444,-6.5,-6.3,-6.7,34.0,0.9444444444444444,docking_rank_top36
COc1ccc(C(=O)SCC(=O)Nc2csc(C)n2)cc1,True,Pass,True,Step3c+4a+4b,8.685422236372803,8.685422236372803,0.5726429048594464,8.914479398316582,neutral,7.461000000000004,0.9163419060888768,True,0,322.41100000000006,2.972220000000001,1,6,5,68.29,0.4933333333333333,False,0.803,10.52,-10.5178,-8.0194,2.4983,4.201,4.73,-5.697,-1.496,-1673.460879602743,2,3,2.337487166716395,0.0,-0.495,xtb_success,0.4573470069420662,0.8416666666666667,168,163,-5,322.41,2.97,0.916,B3LYP/6-31G*,5.067,0.3870000000000004,-1.5093462493298535,False,0.0046731246649268,0.9953268753350732,4.3465,1.3954999999999995,6.5435,5.91875,7.137499999999999,False,0.0,1.0,False,1.0,0.9953268753350732,10.470838728524969,mol_30,-6.1,36.0,1.0,-6.1,-6.5,-6.7,36.0,1.0,docking_rank_top36


Security scan verdicts — ClawScan: clean | static analysis: clean | VirusTotal: clean | SkillSpector: clean (LOW)