From b08be3a8be67fc7257655294182f2713fa2033fb Mon Sep 17 00:00:00 2001 From: AStaniszewski Date: Tue, 17 Mar 2026 12:19:38 +0100 Subject: [PATCH 1/2] Add Klekota-Roth SKFP vs CDK comparison. Mention saving plot as PDF in tanimoto_comparion.py comments. --- benchmarking/klekota_roth_comparison.py | 246 ++ benchmarking/naive_fp_klekota_roth.py | 4932 +++++++++++++++++++++++ benchmarking/tanimoto_comparison.py | 2 +- 3 files changed, 5179 insertions(+), 1 deletion(-) create mode 100644 benchmarking/klekota_roth_comparison.py create mode 100644 benchmarking/naive_fp_klekota_roth.py diff --git a/benchmarking/klekota_roth_comparison.py b/benchmarking/klekota_roth_comparison.py new file mode 100644 index 00000000..30f0b4fd --- /dev/null +++ b/benchmarking/klekota_roth_comparison.py @@ -0,0 +1,246 @@ +""" +Klekota-Roth SKFP vs CDK benchmark. +""" + +import csv +import os +import time +import warnings +from collections.abc import Callable + +import joblib +import numpy as np +import pandas as pd +from benchmarking.naive_fp_klekota_roth import NaiveSkfpKlekotaRothFingerprint +from CDK_pywrapper import CDK, FPType +from matplotlib import pyplot as plt +from rdkit import Chem +from skfp.datasets.moleculenet import load_hiv +from skfp.fingerprints import KlekotaRothFingerprint + +N_REPEATS = 5 +STEP = 100 # Step for increasing dataset size +DATASET_CUTOFF = 1000 # Maximum number of molecules to benchmark + +NUM_THREADS = joblib.effective_n_jobs(n_jobs=-1) # Use all available CPU cores + +OUTPUTS_DIR = os.path.join("benchmark_times", "benchmark_times_saved") +PLOTS_DIR = os.path.join("benchmark_times", "benchmark_times_plotted") + +USE_PDF = True # If True, save plot as PDF, otherwise save as PNG +USE_ERROR_BARS = False # If True, use error bars instead of shaded fill_between + +CSV_FILENAME = "skfp_cdk_kr_timings" +PLOT_FILENAME = "skfp_cdk_kr_timings" + +RESULT_CSV_PATH = os.path.join(OUTPUTS_DIR, f"{CSV_FILENAME}.csv") +RESULT_PLOT_PATH = os.path.join( + PLOTS_DIR, f"{PLOT_FILENAME}.pdf" if USE_PDF else f"{PLOT_FILENAME}.png" +) + + +def main(): + if not os.path.exists(OUTPUTS_DIR): + os.makedirs(OUTPUTS_DIR) + + run_benchmark() + plot_results() + + +def measure_fp_time( + func: Callable[[list[str]], None], smiles_list: list[str], label: str +) -> tuple[float, float]: + """ + Measure the average execution time of a function over N_REPEATS. + """ + times: list[float] = [] + print(f"Benchmarking {label} Klekota-Roth FP computation...") + + for _ in range(N_REPEATS): + start = time.time() + func(smiles_list) + end = time.time() + times.append(end - start) + + mean_time = np.mean(times) + std_time = np.std(times) + + return mean_time, std_time + + +def skfp_kr(smiles_list: list[str]) -> None: + """ + Klekota-Roth fingerprint (optimized SKFP implementation) + """ + kr_fp = KlekotaRothFingerprint(n_jobs=NUM_THREADS) + _ = kr_fp.transform(smiles_list) + + +def naive_skfp_kr(smiles_list: list[str]) -> None: + """ + Klekota-Roth fingerprint (naive SKFP implementation) + """ + kr_fp = NaiveSkfpKlekotaRothFingerprint(n_jobs=NUM_THREADS) + _ = kr_fp.transform(smiles_list) + + +def cdk_kr(smiles_list: list[str]) -> None: + """ + Klekota-Roth fingerprint (CDK implementation) + """ + mols = [Chem.MolFromSmiles(smiles) for smiles in smiles_list] + cdk = CDK(fingerprint=FPType.KRFP) + _ = cdk.calculate(mols, show_banner=False, njobs=NUM_THREADS) + + +def run_benchmark(): + """ + Run Klekota-Roth fingerprint computation benchmark for multiple implementations. + + Steps: + 1. Load the HIV dataset from MoleculeNet (subset if DATASET_CUTOFF is set). + 2. Incrementally increase the number of molecules and measure the time + required to compute Klekota-Roth fingerprints using: + - scikit-fingerprints (optimized implementation), + - scikit-fingerprints (naive implementation), + - CDK. + 3. Compute both total execution time and time per molecule. + 4. Save the timing results into a CSV file. + """ + smiles, _ = load_hiv() + num_mols = len(smiles) + + # subset of dataset for testing + if DATASET_CUTOFF: + num_mols = min(num_mols, DATASET_CUTOFF) + + steps = list(range(STEP, num_mols + 1, STEP)) + # top off the dataset in case the number of molecules isn't a multiple of STEP + if steps[-1] != num_mols: + steps.append(num_mols) + + with open(RESULT_CSV_PATH, "w", newline="") as file_out: + writer = csv.writer(file_out) + writer.writerow( + [ + "n_molecules", + "skfp_mean_s", + "skfp_std_s", + "naive_skfp_mean_s", + "naive_skfp_std_s", + "cdk_mean_s", + "cdk_std_s", + "skfp_per_mol_ms", + "naive_skfp_per_mol_ms", + "cdk_per_mol_ms", + ] + ) + + for n in steps: + print(f"Processing {n} molecules...") + subset = smiles[:n] + + skfp_mean, skfp_std = measure_fp_time(skfp_kr, subset, "scikit-fingerprints") + naive_skfp_mean, naive_skfp_std = measure_fp_time( + naive_skfp_kr, subset, "naive scikit-fingerprints" + ) + cdk_mean, cdk_std = measure_fp_time(cdk_kr, subset, "CDK") + + skfp_per_mol = (skfp_mean / n) * 1000 + naive_skfp_per_mol = (naive_skfp_mean / n) * 1000 + cdk_per_mol = (cdk_mean / n) * 1000 + + with open(RESULT_CSV_PATH, "a", newline="") as file_out: + writer = csv.writer(file_out) + writer.writerow( + [ + n, + skfp_mean, + skfp_std, + naive_skfp_mean, + naive_skfp_std, + cdk_mean, + cdk_std, + skfp_per_mol, + naive_skfp_per_mol, + cdk_per_mol, + ] + ) + + print(f"Benchmark finished. Results saved to {RESULT_CSV_PATH}") + + +def plot_results(): + """ + Plot timing results for scikit-fingerprints vs CDK and save as PNG or PDF. + """ + try: + df = pd.read_csv(RESULT_CSV_PATH) + except FileNotFoundError: + raise FileNotFoundError(f"CSV file not found: {RESULT_CSV_PATH}") + + plt.figure(figsize=(10, 6)) + + if USE_ERROR_BARS: + plt.errorbar( + df["n_molecules"], + df["skfp_mean_s"], + yerr=df["skfp_std_s"], + label="scikit-fingerprints", + capsize=3, + ) + plt.errorbar( + df["n_molecules"], + df["naive_skfp_mean_s"], + yerr=df["naive_skfp_std_s"], + label="naive scikit-fingerprints", + capsize=3, + ) + plt.errorbar( + df["n_molecules"], + df["cdk_mean_s"], + yerr=df["cdk_std_s"], + label="CDK", + capsize=3, + ) + else: + plt.plot(df["n_molecules"], df["skfp_mean_s"], label="scikit-fingerprints") + plt.fill_between( + df["n_molecules"], + df["skfp_mean_s"] - df["skfp_std_s"], + df["skfp_mean_s"] + df["skfp_std_s"], + alpha=0.3, + ) + plt.plot( + df["n_molecules"], + df["naive_skfp_mean_s"], + label="naive scikit-fingerprints", + ) + plt.fill_between( + df["n_molecules"], + df["naive_skfp_mean_s"] - df["naive_skfp_std_s"], + df["naive_skfp_mean_s"] + df["naive_skfp_std_s"], + alpha=0.3, + ) + plt.plot(df["n_molecules"], df["cdk_mean_s"], label="CDK") + plt.fill_between( + df["n_molecules"], + df["cdk_mean_s"] - df["cdk_std_s"], + df["cdk_mean_s"] + df["cdk_std_s"], + alpha=0.3, + ) + + plt.title("Klekota-Roth fingerprint computation times") + plt.xlabel("Number of molecules") + plt.ylabel("Time [s]") + plt.grid(True, linestyle="--", alpha=0.7) + plt.legend() + plt.tight_layout() + plt.savefig(RESULT_PLOT_PATH) + + print(f"Plot saved to {RESULT_PLOT_PATH}") + + +if __name__ == "__main__": + warnings.filterwarnings("ignore") + main() diff --git a/benchmarking/naive_fp_klekota_roth.py b/benchmarking/naive_fp_klekota_roth.py new file mode 100644 index 00000000..2080b123 --- /dev/null +++ b/benchmarking/naive_fp_klekota_roth.py @@ -0,0 +1,4932 @@ +from collections.abc import Sequence + +import numpy as np +from rdkit.Chem import Mol +from scipy.sparse import csr_array +from skfp.bases import BaseSubstructureFingerprint + + +class NaiveSkfpKlekotaRothFingerprint(BaseSubstructureFingerprint): + """ + Older version of Klekota-Roth in scikit-fingerprints. + """ + + def __init__( + self, + count: bool = False, + sparse: bool = False, + n_jobs: int | None = None, + batch_size: int | None = None, + verbose: int | dict = 0, + ): + # note that those patterns were released as public domain: + # https://github.com/cdk/cdk/blob/main/descriptor/fingerprint/src/main/java/org/openscience/cdk/fingerprint/KlekotaRothFingerprinter.java + patterns = [ + "[!#1][CH]([!#1])[!#1]", + "[!#1][CH]([!#1])[CH]([!#1])[!#1]", + "[!#1][CH]([!#1])[CH]([!#1])C([CH3])([CH3])[CH3]", + "[!#1][CH]([!#1])[CH](C(=O)O[CH3])C(=O)O[CH3]", + "[!#1][CH]([!#1])[CH]1[CH2][CH]([CH]([!#1])[!#1])[CH]([CH]1C(=O)[!#1])C(=O)[OH]", + "[!#1][CH]([!#1])[CH2][CH]([CH]([CH2][CH]([!#1])[!#1])C(=O)[!#1])C(=O)[!#1]", + "[!#1][CH]([!#1])[CH2][CH2][CH3]", + "[!#1][CH]([!#1])[CH2][CH2]C([!#1])([!#1])[CH3]", + "[!#1][CH]([!#1])[CH2]C(=N[NH]C(=S)[NH2])[CH2][CH3]", + "[!#1][CH]([!#1])[CH2]C(=O)[!#1]", + "[!#1][CH]([!#1])[CH2]C(=O)[CH2][CH3]", + "[!#1][CH]([!#1])[CH2]C(=O)[CH3]", + "[!#1][CH]([!#1])[CH2]N([!#1])[CH2][CH]([!#1])[!#1]", + "[!#1][CH]([!#1])[CH3]", + "[!#1][CH]([!#1])[N+](=O)[O-]", + "[!#1][CH]([!#1])[NH]C(=O)[!#1]", + "[!#1][CH]([!#1])[OH]", + "[!#1][CH]([!#1])C([!#1])([!#1])[!#1]", + "[!#1][CH]([!#1])C([!#1])([CH3])[CH3]", + "[!#1][CH]([!#1])C(=O)[!#1]", + "[!#1][CH]([!#1])C(=O)[CH]([!#1])[!#1]", + "[!#1][CH]([!#1])C(=O)[CH2]C([CH3])([CH3])[CH2]C([!#1])([!#1])[!#1]", + "[!#1][CH]([!#1])C(=O)[CH3]", + "[!#1][CH]([!#1])C(=O)[NH][NH]C(=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1][CH]([!#1])C(=O)[OH]", + "[!#1][CH]([!#1])C(=O)c1[cH][cH][cH][cH][cH]1", + "[!#1][CH]([!#1])C(=O)c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1][CH]([!#1])C(=O)c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1][CH]([!#1])C(=O)c1c([CH3])[cH]c([CH3])[nH]c1=O", + "[!#1][CH]([!#1])C(=O)c1c([CH3])[nH]c2[cH][cH][cH][cH]c12", + "[!#1][CH]([!#1])C(=O)c1c([OH])[cH]c([CH3])oc1=O", + "[!#1][CH]([!#1])C(=O)O[CH2][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1][CH]([!#1])c1[cH][cH][cH][cH][cH]1", + "[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1[!#1]", + "[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1[N+](=O)[O-]", + "[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1[OH]", + "[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1Cl", + "[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1F", + "[!#1][CH]([!#1])c1[cH][cH][cH][cH]c1N([!#1])c2[cH][cH][cH][cH]c2[CH]([!#1])[!#1]", + "[!#1][CH]([!#1])c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1][CH]([!#1])c1[cH][cH][cH]c(Br)[cH]1", + "[!#1][CH]([!#1])c1[cH][cH][cH]n[cH]1", + "[!#1][CH]([!#1])c1[cH][cH][cH]o1", + "[!#1][CH]([!#1])c1[cH][cH][cH]s1", + "[!#1][CH]([!#1])c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1][CH]([!#1])c1[cH][cH]c([!#1])o1", + "[!#1][CH]([!#1])c1[cH][cH]c([cH][cH]1)[CH]([!#1])[!#1]", + "[!#1][CH]([!#1])c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1][CH]([!#1])c1[cH][cH]c([cH][cH]1)N([!#1])[CH3]", + "[!#1][CH]([!#1])c1[cH][cH]c([CH3])[cH]c1[CH3]", + "[!#1][CH]([!#1])c1[cH][cH]c([CH3])o1", + "[!#1][CH]([!#1])c1[cH][cH]c([OH])[cH][cH]1", + "[!#1][CH]([!#1])c1[cH][cH]c(Br)[cH][cH]1", + "[!#1][CH]([!#1])c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1][CH]([!#1])c1[cH][cH]c(Cl)[cH]c1Cl", + "[!#1][CH]([!#1])c1[cH][cH]c(F)[cH][cH]1", + "[!#1][CH]([!#1])c1[cH][cH]c2O[CH2]Oc2[cH]1", + "[!#1][CH]([!#1])c1[cH][cH]n[cH][cH]1", + "[!#1][CH]([!#1])c1[cH][nH]c2[cH][cH][cH][cH]c12", + "[!#1][CH]([!#1])c1[cH]c([!#1])nn1[!#1]", + "[!#1][CH]([!#1])c1[cH]c([cH][cH]c1[OH])[N+](=O)[O-]", + "[!#1][CH]([!#1])c1[cH]c(Br)[cH]c(Br)c1[OH]", + "[!#1][CH]([!#1])C1=C([OH])[CH2]C([CH3])([CH3])[CH2]C1=O", + "[!#1][CH]([!#1])c1c([OH])[cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1][CH]([!#1])c1c2[cH][cH][cH][cH]c2[cH]c3[cH][cH][cH][cH]c13", + "[!#1][CH]([!#1])c1sc2[cH][cH][cH][cH]c2[n+]1[CH2][CH2][CH2]S(=O)(=O)[OH]", + "[!#1][CH]([!#1])N([!#1])[CH3]", + "[!#1][CH]([!#1])N([!#1])c1[cH][cH][cH][cH][cH]1", + "[!#1][CH]([!#1])N([CH3])[CH3]", + "[!#1][CH]([!#1])N1[CH2][CH2]O[CH2][CH2]1", + "[!#1][CH]([!#1])O[CH2][CH2]N([CH3])[CH3]", + "[!#1][CH]([!#1])OC(=O)[!#1]", + "[!#1][CH]([!#1])S(=O)(=O)[!#1]", + "[!#1][CH]([CH]([CH3])[CH3])C(=O)[OH]", + "[!#1][CH]([CH]=[CH]c1[cH][cH]c(Cl)[cH]c1Cl)C([CH3])([CH3])[CH3]", + "[!#1][CH]([CH2][CH2]C(=O)[OH])C(=O)[OH]", + "[!#1][CH]([CH2][CH2]S[CH3])C(=O)[OH]", + "[!#1][CH]([CH2][N+](=O)[O-])SC(=O)[CH3]", + "[!#1][CH]([CH2]C(=N[NH]C(=O)[!#1])[!#1])C(=O)[OH]", + "[!#1][CH]([CH2]C(=O)[!#1])C(=O)N([!#1])c1[cH][cH][cH][cH][cH]1", + "[!#1][CH]([CH2]C(=O)[!#1])C(=O)N([!#1])c1[cH][cH][cH]c([CH3])[cH]1", + "[!#1][CH]([CH2]C(=O)[!#1])C(=O)N([!#1])c1[cH][cH][cH]c(Br)[cH]1", + "[!#1][CH]([CH2]C(=O)[!#1])C(=O)N([!#1])c1[cH][cH][cH]c(Cl)[cH]1", + "[!#1][CH]([CH2]C(=O)[!#1])C(=O)N([!#1])c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1][CH]([CH2]C(=O)[!#1])C(=O)N([!#1])c1[cH][cH]c([cH][cH]1)C(=O)[OH]", + "[!#1][CH]([CH2]C(=O)[!#1])C(=O)N([!#1])c1[cH][cH]c(Br)[cH][cH]1", + "[!#1][CH]([CH2]C(=O)[!#1])C(=O)N([!#1])c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1][CH]([CH2]C(=O)[NH2])C(=O)[OH]", + "[!#1][CH]([CH2]C(=O)[OH])[NH]C(=O)C(F)(F)F", + "[!#1][CH]([CH2]C(=O)[OH])C(=O)[OH]", + "[!#1][CH]([CH3])[CH2][CH3]", + "[!#1][CH]([CH3])[CH3]", + "[!#1][CH]([CH3])[NH]C(=O)[!#1]", + "[!#1][CH]([CH3])[NH]C(=O)[NH][CH2]C(=O)O[CH2][CH3]", + "[!#1][CH]([CH3])[NH]C(=S)[!#1]", + "[!#1][CH]([CH3])[NH]C(=S)[NH]C([!#1])([!#1])[!#1]", + "[!#1][CH]([CH3])[NH]S(=O)(=O)[!#1]", + "[!#1][CH]([CH3])C(=O)[!#1]", + "[!#1][CH]([CH3])C(=O)[OH]", + "[!#1][CH]([CH3])C(=O)O[CH2]C(=O)[!#1]", + "[!#1][CH]([CH3])c1[cH][cH][cH][cH][cH]1", + "[!#1][CH]([CH3])N([!#1])C(=O)[!#1]", + "[!#1][CH]([NH]C(=O)[!#1])[NH]C(=O)[!#1]", + "[!#1][CH]([NH]C(=O)[!#1])C(=O)[OH]", + "[!#1][CH]([NH]C(=O)[!#1])C(Br)(Br)Br", + "[!#1][CH]([NH]C(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1][CH]([NH]C(=O)[CH2][CH2][CH2][CH2][CH3])C(Cl)(Cl)Cl", + "[!#1][CH]([NH]S(=O)(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1][CH]([NH2])[CH2][CH3]", + "[!#1][CH]([NH2])[CH2]C(=O)[OH]", + "[!#1][CH]([NH2])C(=O)[OH]", + "[!#1][CH]([OH])[CH]([NH2])[CH2][OH]", + "[!#1][CH]([OH])[CH2][NH]C(=O)[!#1]", + "[!#1][CH]([OH])[CH2][NH2]", + "[!#1][CH]([OH])[CH2][OH]", + "[!#1][CH]([OH])C(=N[NH]C(=O)[!#1])[!#1]", + "[!#1][CH]([OH])C(Cl)(Cl)Cl", + "[!#1][CH]([OH])C(F)(F)F", + "[!#1][CH]([OH])c1[cH][cH][cH][cH][cH]1", + "[!#1][CH](C(=O)[CH3])C(=O)[CH3]", + "[!#1][CH](C(=O)O[CH2][CH3])C(=O)O[CH2][CH3]", + "[!#1][CH](C(=O)O[CH3])C(=O)O[CH3]", + "[!#1][CH](F)C(F)(F)F", + "[!#1][CH](F)OC(F)(F)F", + "[!#1][CH](OC(=O)[CH3])OC(=O)[CH3]", + "[!#1][CH]=[CH][!#1]", + "[!#1][CH]=[CH][CH]([!#1])C([CH3])([CH3])[CH3]", + "[!#1][CH]=[CH][CH]=C1SC(=S)N([!#1])C1=O", + "[!#1][CH]=[CH][CH]=N[!#1]", + "[!#1][CH]=[CH][CH]=N[NH]C(=O)[!#1]", + "[!#1][CH]=[CH]C(=N[NH]C(=O)[!#1])[!#1]", + "[!#1][CH]=[CH]C(=N[NH]C(=O)[!#1])[CH3]", + "[!#1][CH]=[CH]C(=O)[!#1]", + "[!#1][CH]=[CH]C(=O)[NH][NH]C(=O)[!#1]", + "[!#1][CH]=[CH]C(=O)[NH]C(=S)[!#1]", + "[!#1][CH]=[CH]C(=O)[OH]", + "[!#1][CH]=[CH]N([!#1])[CH3]", + "[!#1][CH]=[CH2]", + "[!#1][CH]=C([NH]C(=O)[!#1])C(=O)[!#1]", + "[!#1][CH]=C([NH]C(=O)[!#1])C(=O)[NH][CH2][CH2][CH2]N([CH3])[CH3]", + "[!#1][CH]=C(C#N)C#N", + "[!#1][CH]=C(C#N)C(=O)[NH2]", + "[!#1][CH]=C(C#N)C(=O)O[CH2][CH3]", + "[!#1][CH]=C(Cl)Cl", + "[!#1][CH]=C1[CH2]N([!#1])[CH2]C(=[CH][!#1])C1=O", + "[!#1][CH]=c1[nH]c(=O)c(=[CH][!#1])[nH]c1=O", + "[!#1][CH]=C1C(=NN(C1=O)c2[cH][cH]c([!#1])[cH][cH]2)[!#1]", + "[!#1][CH]=C1C(=O)[NH]C(=O)[NH]C1=O", + "[!#1][CH]=C1C(=O)[NH]C(=O)N([!#1])C1=O", + "[!#1][CH]=C1C(=O)[NH]C(=O)N(C1=O)c2[cH][cH][cH]c3[cH][cH][cH][cH]c23", + "[!#1][CH]=C1C(=O)c2[cH][cH][cH][cH]c2C1=O", + "[!#1][CH]=C1C(=O)N(N=C1c2[cH][cH][cH][cH][cH]2)c3[cH][cH]c([!#1])[cH][cH]3", + "[!#1][CH]=C1C(=O)OC([!#1])([CH3])OC1=O", + "[!#1][CH]=C1N=C(OC1=O)c2[cH][cH][cH][cH][cH]2", + "[!#1][CH]=C1OC(=O)c2c1[cH]c([!#1])[nH]c2=O", + "[!#1][CH]=C1SC(=N[!#1])[NH]C1=O", + "[!#1][CH]=C1SC(=O)N([!#1])C1=O", + "[!#1][CH]=C1SC(=S)[NH]C1=O", + "[!#1][CH]=C1SC(=S)N([!#1])C1=O", + "[!#1][CH]=C1SC(=S)N(C1=O)c2[cH][cH]c([!#1])[cH][cH]2", + "[!#1][CH]=N[!#1]", + "[!#1][CH]=N[CH]([!#1])[CH3]", + "[!#1][CH]=N[CH2][CH2][CH2][CH2][CH2][CH2]N=[CH][!#1]", + "[!#1][CH]=N[CH2][CH2][NH]C(=O)[!#1]", + "[!#1][CH]=N[CH2][CH2]N=[CH][!#1]", + "[!#1][CH]=N[NH]C(=[NH])[NH][N+](=O)[O-]", + "[!#1][CH]=N[NH]C(=[NH])[NH2]", + "[!#1][CH]=N[NH]C(=O)[!#1]", + "[!#1][CH]=N[NH]C(=O)[CH]([!#1])[CH3]", + "[!#1][CH]=N[NH]C(=O)[CH]([!#1])[NH]C(=O)[!#1]", + "[!#1][CH]=N[NH]C(=O)[CH]([!#1])[OH]", + "[!#1][CH]=N[NH]C(=O)[CH2][CH2][CH]([CH3])[OH]", + "[!#1][CH]=N[NH]C(=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1][CH]=N[NH]C(=O)[CH2][CH2][CH2][CH2][CH3]", + "[!#1][CH]=N[NH]C(=O)[CH2][NH]C(=O)[!#1]", + "[!#1][CH]=N[NH]C(=O)[CH2][OH]", + "[!#1][CH]=N[NH]C(=O)[CH2]C(=O)[NH]N=[CH][!#1]", + "[!#1][CH]=N[NH]C(=O)[NH2]", + "[!#1][CH]=N[NH]C(=O)C(=O)[NH]N=[CH][!#1]", + "[!#1][CH]=N[NH]C(=O)O[CH2][CH3]", + "[!#1][CH]=N[NH]C(=S)[NH2]", + "[!#1][CH]=N[NH]C(=S)S[CH3]", + "[!#1][CH]=N[NH]S(=O)(=O)[!#1]", + "[!#1][CH]=N[OH]", + "[!#1][CH]=NC(=N[NH]C(=O)[!#1])[!#1]", + "[!#1][CH]=NN([!#1])[CH3]", + "[!#1][CH]=NN=[CH][!#1]", + "[!#1][CH]=NOC(=O)[!#1]", + "[!#1][CH]=O", + "[!#1][CH]1[CH]([!#1])[CH]2[CH2][CH]1[CH]=[CH]2", + "[!#1][CH]1[CH]([!#1])[CH]2c3[cH][cH][cH][cH]c3[CH]1c4[cH][cH][cH][cH]c24", + "[!#1][CH]1[CH]([CH]2[CH2][CH]1[CH]=[CH]2)C(=O)[OH]", + "[!#1][CH]1[CH]([CH]2c3[cH][cH][cH][cH]c3[CH]1c4[cH][cH][cH][cH]c24)C(=O)[OH]", + "[!#1][CH]1[CH]([OH])O[CH]([CH2][OH])[CH]([OH])[CH]1[OH]", + "[!#1][CH]1[CH]2[CH2][CH]3[CH2][CH]([CH2]2)[CH2][CH]1[CH2]3", + "[!#1][CH]1[CH]2[CH2][CH2][CH2][CH2][CH]12", + "[!#1][CH]1[CH]2S[CH2]C1([!#1])[CH2][CH2][CH]2[!#1]", + "[!#1][CH]1[CH2][CH]([CH3])[CH2][CH2][CH]1[CH]([CH3])[CH3]", + "[!#1][CH]1[CH2][CH]=[CH][CH2][CH]1[!#1]", + "[!#1][CH]1[CH2][CH]=[CH][CH2][CH]1C(=O)[OH]", + "[!#1][CH]1[CH2][CH]1[!#1]", + "[!#1][CH]1[CH2][CH]1c2[cH][cH][cH][cH][cH]2", + "[!#1][CH]1[CH2][CH]2[CH2][CH2][CH]([CH2]1)N2[!#1]", + "[!#1][CH]1[CH2][CH]2[CH2][CH2][CH]([CH2]1)N2[CH3]", + "[!#1][CH]1[CH2][CH]2[CH2][CH2][CH]1[CH2]2", + "[!#1][CH]1[CH2][CH]2[CH2][CH2]N1[CH2][CH]2[CH]=[CH2]", + "[!#1][CH]1[CH2][CH2][CH]([!#1])[CH]([!#1])[CH2]1", + "[!#1][CH]1[CH2][CH2][CH]([!#1])[CH2][CH2]1", + "[!#1][CH]1[CH2][CH2][CH]([CH2][CH2]1)C([CH3])([CH3])[CH3]", + "[!#1][CH]1[CH2][CH2][CH]2[CH2][CH2][CH2][NH][CH]2[CH2]1", + "[!#1][CH]1[CH2][CH2][CH2][CH]([!#1])N1[!#1]", + "[!#1][CH]1[CH2][CH2][CH2][CH2][CH]1[!#1]", + "[!#1][CH]1[CH2][CH2][CH2][CH2][CH2][CH2][CH2]1", + "[!#1][CH]1[CH2][CH2][CH2][CH2][CH2]1", + "[!#1][CH]1[CH2][CH2][CH2][CH2][NH]C1=O", + "[!#1][CH]1[CH2][CH2][CH2][CH2]1", + "[!#1][CH]1[CH2][CH2][CH2][CH2]C1=O", + "[!#1][CH]1[CH2][CH2][CH2][CH2]N1[!#1]", + "[!#1][CH]1[CH2][CH2][CH2]C1=N[NH]C(=S)[NH2]", + "[!#1][CH]1[CH2][CH2][CH2]c2c1[nH]c3[cH][cH]c([!#1])[cH]c23", + "[!#1][CH]1[CH2][CH2][CH2]c2c1[nH]c3[cH][cH]c([cH]c23)c4[cH][cH][cH][cH][cH]4", + "[!#1][CH]1[CH2][CH2][CH2]c2c1[nH]c3[cH][cH]c([CH3])[cH]c23", + "[!#1][CH]1[CH2][CH2][CH2]N([!#1])[CH2]1", + "[!#1][CH]1[CH2][CH2][CH2]N1[!#1]", + "[!#1][CH]1[CH2][CH2][CH2]O1", + "[!#1][CH]1[CH2][CH2][NH][CH2][CH2]1", + "[!#1][CH]1[CH2][CH2][NH]C(=O)[NH]1", + "[!#1][CH]1[CH2][CH2]1", + "[!#1][CH]1[CH2][CH2]C([!#1])(C(=O)[OH])C1([!#1])[CH3]", + "[!#1][CH]1[CH2][CH2]C([CH3])(C(=O)[OH])C1([CH3])[CH3]", + "[!#1][CH]1[CH2][CH2]c2c([!#1])c([!#1])sc2C1=O", + "[!#1][CH]1[CH2][CH2]N([!#1])[CH2][CH2]1", + "[!#1][CH]1[CH2][CH2]OC1=O", + "[!#1][CH]1[CH2][CH2]S(=O)(=O)[CH2]1", + "[!#1][CH]1[CH2][NH]c2[cH][cH][cH][cH]c12", + "[!#1][CH]1[CH2]C([!#1])([CH]([!#1])[CH2]N1[!#1])c2[cH][cH][cH][cH][cH]2", + "[!#1][CH]1[CH2]C([!#1])([CH3])[NH]C([!#1])([CH3])[CH2]1", + "[!#1][CH]1[CH2]C([CH3])([CH3])[NH]C([CH3])([CH3])[CH2]1", + "[!#1][CH]1[CH2]C(=O)N(C1=O)c2[cH][cH][cH][cH][cH]2", + "[!#1][CH]1[CH2]C(=O)N(C1=O)c2[cH][cH][cH]c([!#1])[cH]2", + "[!#1][CH]1[CH2]C(=O)N(C1=O)c2[cH][cH][cH]c(Cl)[cH]2", + "[!#1][CH]1[CH2]C(=O)N(C1=O)c2[cH][cH][cH]c3[cH][cH][cH][cH]c23", + "[!#1][CH]1[CH2]C(=O)N(C1=O)c2[cH][cH]c([!#1])[cH][cH]2", + "[!#1][CH]1[CH2]C(=O)N(C1=O)c2[cH][cH]c(Br)[cH][cH]2", + "[!#1][CH]1[CH2]C(=O)N(C1=O)c2[cH][cH]c(Cl)[cH][cH]2", + "[!#1][CH]1[CH2]C(=O)N(C1=O)c2[cH][cH]c(O[CH3])[cH][cH]2", + "[!#1][CH]1[CH2]C(=O)N(N([CH3])[CH3])C1=O", + "[!#1][CH]1[CH2]C(=O)O[CH]1c2[cH][cH][cH][cH][cH]2", + "[!#1][CH]1[CH2]C1([!#1])[CH3]", + "[!#1][CH]1[CH2]C1([CH3])[CH3]", + "[!#1][CH]1[CH2]C1(c2[cH][cH][cH][cH][cH]2)c3[cH][cH][cH][cH][cH]3", + "[!#1][CH]1[CH2]C1(c2[cH][cH]c([!#1])[cH][cH]2)c3[cH][cH]c([!#1])[cH][cH]3", + "[!#1][CH]1[CH2]C1(c2[cH][cH]c([CH3])[cH][cH]2)c3[cH][cH]c([CH3])[cH][cH]3", + "[!#1][CH]1[CH2]C2([!#1])[CH2]C([!#1])([CH2][CH]([!#1])C2=O)C1=O", + "[!#1][CH]1[CH2]c2[cH][cH][cH]c3[cH][cH][cH]c1c23", + "[!#1][CH]1[CH2]C21[CH2][CH2][CH2]2", + "[!#1][CH]1[CH2]c2c([nH]c3[cH][cH][cH][cH]c23)[CH]([!#1])[NH]1", + "[!#1][CH]1[CH2]c2c([nH]c3[cH][cH][cH][cH]c23)[CH]([NH]1)c4[cH][cH]c([!#1])[cH][cH]4", + "[!#1][CH]1[CH2]N2[CH2][CH2][CH]1[CH2][CH]2[!#1]", + "[!#1][CH]1[CH2]O[CH]([!#1])O1", + "[!#1][CH]1[CH2]O1", + "[!#1][CH]1[CH2]OC([!#1])([CH3])O1", + "[!#1][CH]1[CH2]OC2([CH2][CH2][CH2][CH2][CH2]2)O1", + "[!#1][CH]1[CH2]Oc2[cH][cH][cH][cH]c2O1", + "[!#1][CH]1[CH2]S(=O)(=O)[CH]=[CH]1", + "[!#1][CH]1[CH2]S(=O)(=O)[CH2][CH]1[!#1]", + "[!#1][CH]1[CH2]S(=O)(=O)[CH2][CH]1[OH]", + "[!#1][CH]1[CH2]S[CH]([NH]1)c2[cH][cH]c([!#1])[cH][cH]2", + "[!#1][CH]1[CH2]S[CH](N1[!#1])c2[cH][cH]c([!#1])[cH][cH]2", + "[!#1][CH]1[CH2]S[CH2][CH]1[!#1]", + "[!#1][CH]1[NH][CH2][CH2]n2[cH][cH][cH]c12", + "[!#1][CH]1[NH]c2[cH][cH][cH][cH]c2[NH]C1=O", + "[!#1][CH]1C(=NN(C1=O)c2[cH][cH][cH][cH][cH]2)[!#1]", + "[!#1][CH]1C(=NN(C1=O)c2c([!#1])c([!#1])c([!#1])c([!#1])c2[!#1])[!#1]", + "[!#1][CH]1C(=NN(C1=O)c2c(F)c(F)c(F)c(F)c2F)[CH3]", + "[!#1][CH]1C(=O)[CH2]C([!#1])([CH3])[CH2]C1=O", + "[!#1][CH]1C(=O)[CH2]C([CH3])([CH3])[CH2]C1=O", + "[!#1][CH]1C(=O)[NH]C(=O)[NH]C1=O", + "[!#1][CH]1C(=O)c2[cH][cH][cH][cH]c2C1=O", + "[!#1][CH]1c2[cH][cH][cH][cH]c2-c3[cH][cH][cH][cH]c13", + "[!#1][CH]1c2[cH][cH][cH][cH]c2Oc3[cH][cH][cH][cH]c13", + "[!#1][CH]1N([!#1])[CH2][CH2]c2[cH][cH][cH][cH]c12", + "[!#1][CH]1N(C(=O)N([!#1])C1([!#1])[CH3])c2[cH][cH][cH]c3[cH][cH][cH][cH]c23", + "[!#1][CH]1N(C(=O)N([!#1])C1([!#1])[CH3])c2[cH][cH]c([!#1])c([!#1])[cH]2", + "[!#1][CH]1N(C(=O)N([!#1])C1([CH3])[CH3])c2[cH][cH][cH]c3[cH][cH][cH][cH]c23", + "[!#1][CH]1N2[CH2][CH2][CH]([CH2][CH2]2)C1=O", + "[!#1][CH]1O[CH]([!#1])[CH]([!#1])[CH]([!#1])[CH]1[!#1]", + "[!#1][CH]1O[CH]([CH]([!#1])[CH]1[!#1])n2[cH][cH]c(=O)[nH]c2=O", + "[!#1][CH]1O[CH]([CH]([!#1])[CH]1[!#1])n2[cH]nc3c([!#1])n[cH]nc23", + "[!#1][CH]1O[CH]([CH2][OH])[CH]([OH])[CH]([OH])[CH]1[OH]", + "[!#1][CH]1O[CH]([CH2][OH])[CH]([OH])[CH]1[OH]", + "[!#1][CH]1O[CH]([CH3])[CH]([OH])[CH]([OH])[CH]1[OH]", + "[!#1][CH]1O[CH2][CH2]O[CH]1[!#1]", + "[!#1][CH]1OC([!#1])([CH3])O[CH]1[!#1]", + "[!#1][CH]1S(=O)(=O)[CH2][CH]([CH2]S1(=O)=O)c2[cH][cH][cH][cH][cH]2", + "[!#1][CH]1S(c2[cH][cH][cH][cH]c2[NH]C1=O)", # [!#1][CH]1Sc2[cH][cH][cH][cH]c2[NH]C1=O + "[!#1][CH2][!#1]", + "[!#1][CH2][CH]([!#1])[!#1]", + "[!#1][CH2][CH]([!#1])[CH3]", + "[!#1][CH2][CH]([!#1])[OH]", + "[!#1][CH2][CH]([!#1])C#[CH]", + "[!#1][CH2][CH]([!#1])C(=O)[!#1]", + "[!#1][CH2][CH]([!#1])C(=O)[NH][!#1]", + "[!#1][CH2][CH]([!#1])C(=O)[OH]", + "[!#1][CH2][CH]([!#1])C(=O)O[CH2][CH3]", + "[!#1][CH2][CH]([CH2][CH3])[NH]C(=O)[!#1]", + "[!#1][CH2][CH]([CH3])[CH3]", + "[!#1][CH2][CH]([CH3])[NH][CH2]C(=O)[NH][!#1]", + "[!#1][CH2][CH]([CH3])[NH]C(=O)[!#1]", + "[!#1][CH2][CH]([CH3])[NH2]", + "[!#1][CH2][CH]([CH3])[OH]", + "[!#1][CH2][CH]([CH3])O[!#1]", + "[!#1][CH2][CH]([CH3])S[CH2][CH3]", + "[!#1][CH2][CH]([NH]C(=O)[!#1])C(=O)[NH][!#1]", + "[!#1][CH2][CH]([NH]C(=O)[!#1])C(=O)[OH]", + "[!#1][CH2][CH]([NH]C(=O)[!#1])C(=O)O[CH2][CH3]", + "[!#1][CH2][CH]([NH]C(=O)[!#1])C(=O)O[CH3]", + "[!#1][CH2][CH]([NH]C(=O)[CH2]O[!#1])C(=O)[OH]", + "[!#1][CH2][CH]([NH]C(=O)[CH2]O[!#1])C(=O)O[CH3]", + "[!#1][CH2][CH]([NH]C(=O)[CH3])C(=O)[OH]", + "[!#1][CH2][CH]([NH]C(=O)[CH3])C(=O)O[CH2][CH3]", + "[!#1][CH2][CH]([NH]C(=O)OC([CH3])([CH3])[CH3])C(=O)O[!#1]", + "[!#1][CH2][CH]([NH]S(=O)(=O)[!#1])C(=O)[OH]", + "[!#1][CH2][CH]([NH]S(=O)(=O)[!#1])C(=O)O[CH3]", + "[!#1][CH2][CH]([NH2])C(=O)[OH]", + "[!#1][CH2][CH]([OH])[CH2][!#1]", + "[!#1][CH2][CH]([OH])[CH2][NH][!#1]", + "[!#1][CH2][CH]([OH])[CH2][OH]", + "[!#1][CH2][CH]([OH])[CH2]Br", + "[!#1][CH2][CH]([OH])[CH2]Cl", + "[!#1][CH2][CH]([OH])[CH2]N([!#1])[!#1]", + "[!#1][CH2][CH]([OH])[CH2]N([!#1])[CH3]", + "[!#1][CH2][CH]([OH])[CH2]N([CH2][CH2][OH])[CH2][CH2][OH]", + "[!#1][CH2][CH]([OH])[CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1][CH2][CH]([OH])[CH2]N([CH3])[CH3]", + "[!#1][CH2][CH]([OH])[CH2]O[!#1]", + "[!#1][CH2][CH](O[CH3])O[CH3]", + "[!#1][CH2][CH]=[CH][!#1]", + "[!#1][CH2][CH]=[CH2]", + "[!#1][CH2][CH]1[CH2]OC2([CH2][CH2][CH2][CH2][CH2]2)O1", + "[!#1][CH2][CH2][!#1]", + "[!#1][CH2][CH2][CH]([CH3])[CH3]", + "[!#1][CH2][CH2][CH]=C([CH3])[CH3]", + "[!#1][CH2][CH2][CH2][!#1]", + "[!#1][CH2][CH2][CH2][CH]([CH2]O[!#1])O[!#1]", + "[!#1][CH2][CH2][CH2][CH2][!#1]", + "[!#1][CH2][CH2][CH2][CH2][CH2][!#1]", + "[!#1][CH2][CH2][CH2][CH2][CH2][CH2][!#1]", + "[!#1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1][CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1][CH2][CH2][CH2][CH2][CH2]C(=O)[NH][!#1]", + "[!#1][CH2][CH2][CH2][CH2][CH2]C(=O)[OH]", + "[!#1][CH2][CH2][CH2][CH2][CH2]C(=O)N([!#1])[CH2][!#1]", + "[!#1][CH2][CH2][CH2][CH2][CH3]", + "[!#1][CH2][CH2][CH2][CH2][NH]C(=O)[!#1]", + "[!#1][CH2][CH2][CH2][CH2][NH]C(=S)[NH][CH3]", + "[!#1][CH2][CH2][CH2][CH2][OH]", + "[!#1][CH2][CH2][CH2][CH2]C(=O)[OH]", + "[!#1][CH2][CH2][CH2][CH2]C(=O)O[CH3]", + "[!#1][CH2][CH2][CH2][CH2]N([!#1])C(=O)[!#1]", + "[!#1][CH2][CH2][CH2][CH2]S[!#1]", + "[!#1][CH2][CH2][CH2][CH3]", + "[!#1][CH2][CH2][CH2][NH][!#1]", + "[!#1][CH2][CH2][CH2][NH]C(=O)[!#1]", + "[!#1][CH2][CH2][CH2][NH]S(=O)(=O)[!#1]", + "[!#1][CH2][CH2][CH2][NH2]", + "[!#1][CH2][CH2][CH2][OH]", + "[!#1][CH2][CH2][CH2]C(=O)[!#1]", + "[!#1][CH2][CH2][CH2]C(=O)[NH][!#1]", + "[!#1][CH2][CH2][CH2]C(=O)[OH]", + "[!#1][CH2][CH2][CH2]C(=O)O[CH3]", + "[!#1][CH2][CH2][CH2]Cl", + "[!#1][CH2][CH2][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1][CH2][CH2][CH2]N([CH3])[CH3]", + "[!#1][CH2][CH2][CH2]O[!#1]", + "[!#1][CH2][CH2][CH2]OC(=O)[!#1]", + "[!#1][CH2][CH2][CH2]OC(=O)C([!#1])([!#1])[OH]", + "[!#1][CH2][CH2][CH2]OC(=O)C([CH3])([CH3])[CH3]", + "[!#1][CH2][CH2][CH2]S(=O)(=O)[OH]", + "[!#1][CH2][CH2][CH2]S(=O)(=O)O[Na]", + "[!#1][CH2][CH2][CH2]S[!#1]", + "[!#1][CH2][CH2][CH3]", + "[!#1][CH2][CH2][NH][!#1]", + "[!#1][CH2][CH2][NH][CH2]C(=O)[NH][!#1]", + "[!#1][CH2][CH2][NH]C([!#1])([!#1])[!#1]", + "[!#1][CH2][CH2][NH]C(=C1C(=O)O[CH](C1=O)c2[cH][cH][cH][cH][cH]2)[CH3]", + "[!#1][CH2][CH2][NH]C(=O)[!#1]", + "[!#1][CH2][CH2][NH]C(=O)[CH]([!#1])[CH3]", + "[!#1][CH2][CH2][NH]C(=O)[CH]=[CH][!#1]", + "[!#1][CH2][CH2][NH]C(=O)[CH2][!#1]", + "[!#1][CH2][CH2][NH]C(=O)[CH2][CH2][!#1]", + "[!#1][CH2][CH2][NH]C(=O)[CH2]O[!#1]", + "[!#1][CH2][CH2][NH]C(=O)[CH3]", + "[!#1][CH2][CH2][NH]C(=O)[NH][!#1]", + "[!#1][CH2][CH2][NH]C(=O)O[CH2][CH2]Cl", + "[!#1][CH2][CH2][NH]S(=O)(=O)[!#1]", + "[!#1][CH2][CH2][NH2]", + "[!#1][CH2][CH2][OH]", + "[!#1][CH2][CH2]C#N", + "[!#1][CH2][CH2]C(=N[OH])[!#1]", + "[!#1][CH2][CH2]C(=O)[!#1]", + "[!#1][CH2][CH2]C(=O)[CH3]", + "[!#1][CH2][CH2]C(=O)[NH][!#1]", + "[!#1][CH2][CH2]C(=O)[NH][NH]C(=O)[!#1]", + "[!#1][CH2][CH2]C(=O)[NH][NH]S(=O)(=O)[!#1]", + "[!#1][CH2][CH2]C(=O)[NH][NH2]", + "[!#1][CH2][CH2]C(=O)[NH]N=[CH][!#1]", + "[!#1][CH2][CH2]C(=O)[NH2]", + "[!#1][CH2][CH2]C(=O)[OH]", + "[!#1][CH2][CH2]C(=O)O[!#1]", + "[!#1][CH2][CH2]C(=O)O[CH2][CH3]", + "[!#1][CH2][CH2]C(=O)O[CH3]", + "[!#1][CH2][CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1][CH2][CH2]c1[cH][cH]c(O[!#1])c(O[!#1])[cH]1", + "[!#1][CH2][CH2]c1c(nc2[cH][cH][cH][cH]c2c1[NH][!#1])N([!#1])[CH2]c3[cH][cH][cH][cH][cH]3", + "[!#1][CH2][CH2]c1c(nc2[cH][cH][cH][cH]c2c1[NH][!#1])N([!#1])[CH3]", + "[!#1][CH2][CH2]N([!#1])[CH]1[CH2][CH2][CH2]c2c1n([!#1])c3[cH][cH]c([CH3])[cH]c23", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2][NH][!#1]", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])[CH2][CH]([!#1])[!#1]", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])[CH2][CH]([OH])[CH2]O[!#1]", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])[CH2]C(=O)[!#1]", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])[CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])[CH2]c1[cH][cH]c2O[CH2]Oc2[cH]1", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])[CH3]", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])c1[cH][cH][cH][cH][cH]1", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])c1[cH][cH][cH][cH]c1O[!#1]", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])c1[cH][cH][cH][cH]n1", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])c1[cH][cH]c(F)[cH][cH]1", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]N([!#1])c1n[cH][cH][cH]n1", + "[!#1][CH2][CH2]N([!#1])[CH2][CH2]O[!#1]", + "[!#1][CH2][CH2]N([!#1])[CH2][CH3]", + "[!#1][CH2][CH2]N([!#1])[CH3]", + "[!#1][CH2][CH2]N([!#1])[NH2]", + "[!#1][CH2][CH2]N([!#1])c1[cH][cH][cH][cH][cH]1", + "[!#1][CH2][CH2]N([CH2][!#1])[CH2][!#1]", + "[!#1][CH2][CH2]N([CH2][CH2]O[!#1])C(=O)[!#1]", + "[!#1][CH2][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1][CH2][CH2]N([CH3])[CH2]C(=O)[NH][!#1]", + "[!#1][CH2][CH2]N([CH3])[CH3]", + "[!#1][CH2][CH2]N=[CH][!#1]", + "[!#1][CH2][CH2]O[!#1]", + "[!#1][CH2][CH2]O[CH2][CH]([OH])[CH2][!#1]", + "[!#1][CH2][CH2]O[CH2][CH]([OH])[CH2][NH2]", + "[!#1][CH2][CH2]OC(=O)[!#1]", + "[!#1][CH2][CH2]OC(=O)[CH2][CH2]C(=O)[NH][!#1]", + "[!#1][CH2][CH2]OC(=O)[CH3]", + "[!#1][CH2][CH2]OC(=O)[NH][CH]([!#1])C(Cl)(Cl)Cl", + "[!#1][CH2][CH2]OC(=O)[NH][CH]([NH][!#1])C(Cl)(Cl)Cl", + "[!#1][CH2][CH2]P(=O)([!#1])[CH2][CH3]", + "[!#1][CH2][CH2]S(=O)(=O)[!#1]", + "[!#1][CH2][CH2]S(=O)(=O)[CH2][CH2][!#1]", + "[!#1][CH2][CH2]S(=O)(=O)[CH2][CH2]C(=O)[NH2]", + "[!#1][CH2][CH2]S(=O)(=O)O[!#1]", + "[!#1][CH2][CH2]S(=O)[!#1]", + "[!#1][CH2][CH2]S[!#1]", + "[!#1][CH2][CH2]S[CH2][!#1]", + "[!#1][CH2][CH2]S[CH2][CH2][!#1]", + "[!#1][CH2][CH2]S[CH2][CH2]S[CH2][CH2][!#1]", + "[!#1][CH2][CH2]S[CH2]C(=O)[OH]", + "[!#1][CH2][CH2]SC(=[NH])[NH2]", + "[!#1][CH2][CH2]SC(=O)[CH3]", + "[!#1][CH2][CH2]SC(=S)[!#1]", + "[!#1][CH2][CH3]", + "[!#1][CH2][NH][!#1]", + "[!#1][CH2][NH][CH]([CH2][!#1])C(=O)[OH]", + "[!#1][CH2][NH][CH]([CH3])[CH2][CH3]", + "[!#1][CH2][NH][CH]([CH3])[CH3]", + "[!#1][CH2][NH][CH]([NH]C(=O)[!#1])C(Br)(Br)Br", + "[!#1][CH2][NH][CH]([NH]C(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1][CH2][NH][CH]=C1C(=O)[CH2][NH]C1=O", + "[!#1][CH2][NH][CH]=C1C(=O)[NH]C(=O)[NH]C1=O", + "[!#1][CH2][NH][CH]=C1C(=O)[NH]C(=O)N([!#1])C1=O", + "[!#1][CH2][NH][CH2][!#1]", + "[!#1][CH2][NH]C([CH3])([CH3])[CH3]", + "[!#1][CH2][NH]C(=[NH])[NH]C(=[NH])[NH2]", + "[!#1][CH2][NH]C(=N[OH])[!#1]", + "[!#1][CH2][NH]C(=O)[!#1]", + "[!#1][CH2][NH]C(=O)[CH]([!#1])[CH2][!#1]", + "[!#1][CH2][NH]C(=O)[CH]=[CH]C(=O)[OH]", + "[!#1][CH2][NH]C(=O)[CH2][!#1]", + "[!#1][CH2][NH]C(=O)[CH2][CH2]C(=O)[OH]", + "[!#1][CH2][NH]C(=O)[CH2]Cl", + "[!#1][CH2][NH]C(=O)[CH2]O[!#1]", + "[!#1][CH2][NH]C(=O)[CH3]", + "[!#1][CH2][NH]C(=O)[NH][!#1]", + "[!#1][CH2][NH]C(=O)C(=[CH][!#1])[NH]C(=O)[!#1]", + "[!#1][CH2][NH]C(=S)[NH][!#1]", + "[!#1][CH2][NH]C(=S)[NH]C(=O)[!#1]", + "[!#1][CH2][NH]S(=O)(=O)[!#1]", + "[!#1][CH2][NH2]", + "[!#1][CH2][OH]", + "[!#1][CH2]Br", + "[!#1][CH2]C#C[!#1]", + "[!#1][CH2]C([CH3])([CH3])[CH3]", + "[!#1][CH2]C(=[CH2])[CH3]", + "[!#1][CH2]C(=N[NH][!#1])[CH3]", + "[!#1][CH2]C(=N[NH]C(=O)[!#1])[CH3]", + "[!#1][CH2]C(=N[NH]C(=O)[!#1])C(=O)[OH]", + "[!#1][CH2]C(=N[NH]C(=O)[CH2]O[!#1])[CH3]", + "[!#1][CH2]C(=N[OH])[!#1]", + "[!#1][CH2]C(=O)[!#1]", + "[!#1][CH2]C(=O)[CH3]", + "[!#1][CH2]C(=O)[NH][!#1]", + "[!#1][CH2]C(=O)[NH][CH]([!#1])[CH3]", + "[!#1][CH2]C(=O)[NH][CH]([!#1])C(=O)[NH][!#1]", + "[!#1][CH2]C(=O)[NH][CH]([!#1])C(Cl)(Cl)Cl", + "[!#1][CH2]C(=O)[NH][CH]([NH][!#1])C(Cl)(Cl)Cl", + "[!#1][CH2]C(=O)[NH][CH]([NH]C(=S)[NH][!#1])C(Cl)(Cl)Cl", + "[!#1][CH2]C(=O)[NH][CH](S[!#1])C(Cl)(Cl)Cl", + "[!#1][CH2]C(=O)[NH][CH2][CH2][OH]", + "[!#1][CH2]C(=O)[NH][CH2][CH2]S(=O)(=O)[OH]", + "[!#1][CH2]C(=O)[NH][NH][!#1]", + "[!#1][CH2]C(=O)[NH][NH]C(=O)[!#1]", + "[!#1][CH2]C(=O)[NH][NH2]", + "[!#1][CH2]C(=O)[NH][OH]", + "[!#1][CH2]C(=O)[NH]N([!#1])[CH3]", + "[!#1][CH2]C(=O)[NH]N=[CH][!#1]", + "[!#1][CH2]C(=O)[NH]N=[CH][CH]([!#1])[!#1]", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH][cH]1", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1[N+](=O)[O-]", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1[OH]", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1Br", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1Cl", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH]c(I)[cH]1", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH]o1", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH]s1", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH]c([OH])[cH]c1[OH]", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH]c(Br)[cH][cH]1", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][cH]c2O[CH2]Oc2[cH]1", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH][nH]c2[cH][cH][cH][cH]c12", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH]c([cH][cH]c1[OH])[N+](=O)[O-]", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH]c(N=Nc2[cH][cH][cH][cH][cH]2)[cH][cH]c1[OH]", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH]c2[cH][cH][cH][cH]c2nc1Cl", + "[!#1][CH2]C(=O)[NH]N=[CH]c1[cH]c2O[CH2]Oc2[cH]c1[N+](=O)[O-]", + "[!#1][CH2]C(=O)[NH]N=[CH]c1c([OH])[cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1][CH2]C(=O)[NH]N=[CH]c1c(Cl)[cH][cH][cH]c1Cl", + "[!#1][CH2]C(=O)[NH]N=C([!#1])[CH3]", + "[!#1][CH2]C(=O)[NH]N=C([CH3])c1[cH][cH]c(Br)[cH][cH]1", + "[!#1][CH2]C(=O)[NH]N=C1[CH2][CH2][CH2]c2c1non2=O", + "[!#1][CH2]C(=O)[NH]S(=O)(=O)[!#1]", + "[!#1][CH2]C(=O)[NH2]", + "[!#1][CH2]C(=O)[OH]", + "[!#1][CH2]C(=O)C([CH3])([CH3])[CH3]", + "[!#1][CH2]C(=O)c1[cH][cH][cH][cH][cH]1", + "[!#1][CH2]C(=O)c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1][CH2]C(=O)c1[cH][cH]c([CH3])[cH][cH]1", + "[!#1][CH2]C(=O)c1[cH][cH]c(Cl)c(Cl)[cH]1", + "[!#1][CH2]C(=O)N([!#1])[CH3]", + "[!#1][CH2]C(=O)N([CH3])[CH]([!#1])C(=O)[NH][!#1]", + "[!#1][CH2]C(=O)N=[CH][NH][NH][!#1]", + "[!#1][CH2]C(=O)O[!#1]", + "[!#1][CH2]C(=O)O[CH2][CH2][CH2][CH3]", + "[!#1][CH2]C(=O)O[CH2][CH2][NH]C(=O)[!#1]", + "[!#1][CH2]C(=O)O[CH2][CH3]", + "[!#1][CH2]C(=O)O[CH2]C(=O)[!#1]", + "[!#1][CH2]C(=O)O[CH3]", + "[!#1][CH2]C(=O)O[Na]", + "[!#1][CH2]C(=S)[!#1]", + "[!#1][CH2]C1([CH2][CH]2[CH2][CH]3[CH2][CH]([CH2]2)[CH2]1)[CH2]3", + "[!#1][CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1][CH2]c1[cH][cH][cH][cH]c1Br", + "[!#1][CH2]c1[cH][cH][cH][cH]c1C(F)(F)F", + "[!#1][CH2]c1[cH][cH][cH][cH]c1Cl", + "[!#1][CH2]c1[cH][cH][cH][cH]c1F", + "[!#1][CH2]c1[cH][cH][cH]c([CH3])[cH]1", + "[!#1][CH2]c1[cH][cH][cH]c([OH])[cH]1", + "[!#1][CH2]c1[cH][cH][cH]c(Br)[cH]1", + "[!#1][CH2]c1[cH][cH][cH]c(Cl)[cH]1", + "[!#1][CH2]c1[cH][cH][cH]c(Cl)c1Cl", + "[!#1][CH2]c1[cH][cH][cH]c(F)[cH]1", + "[!#1][CH2]c1[cH][cH][cH]c(O[!#1])[cH]1", + "[!#1][CH2]c1[cH][cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1][CH2]c1[cH][cH][cH]n[cH]1", + "[!#1][CH2]c1[cH][cH][cH]o1", + "[!#1][CH2]c1[cH][cH][cH]s1", + "[!#1][CH2]c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1][CH2]c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1][CH2]c1[cH][cH]c([cH][cH]1)C(F)(F)F", + "[!#1][CH2]c1[cH][cH]c([CH3])[cH][cH]1", + "[!#1][CH2]c1[cH][cH]c(Br)[cH][cH]1", + "[!#1][CH2]c1[cH][cH]c(Br)s1", + "[!#1][CH2]c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1][CH2]c1[cH][cH]c(Cl)[cH]c1Cl", + "[!#1][CH2]c1[cH][cH]c(F)[cH][cH]1", + "[!#1][CH2]c1[cH][cH]c(F)[cH]c1F", + "[!#1][CH2]c1[cH][cH]c(O[!#1])[cH][cH]1", + "[!#1][CH2]c1[cH][cH]c(O[!#1])c(O[!#1])[cH]1", + "[!#1][CH2]c1[cH][cH]c(S[CH3])[cH][cH]1", + "[!#1][CH2]c1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1", + "[!#1][CH2]c1[cH][cH]c2O[CH2]Oc2[cH]1", + "[!#1][CH2]c1[cH][cH]o[cH]1", + "[!#1][CH2]c1[cH][cH]s[cH]1", + "[!#1][CH2]c1[cH][nH]c2[cH][cH][cH][cH]c12", + "[!#1][CH2]c1[cH]c([CH2][!#1])c([OH])c([!#1])n1", + "[!#1][CH2]c1c([!#1])[cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1][CH2]c1c([NH][!#1])sc2[CH2][CH2][CH2][CH2]c12", + "[!#1][CH2]c1nc2[cH][cH][cH][cH]c2[nH]1", + "[!#1][CH2]Cl", + "[!#1][CH2]N([!#1])[CH2][!#1]", + "[!#1][CH2]N([!#1])[CH2][CH2][OH]", + "[!#1][CH2]N([!#1])[CH2][CH3]", + "[!#1][CH2]N([!#1])[CH3]", + "[!#1][CH2]N([!#1])[NH]C(=O)[CH2][!#1]", + "[!#1][CH2]N([!#1])C(=O)[!#1]", + "[!#1][CH2]N([!#1])C(=O)[CH2][CH2]C(=O)[!#1]", + "[!#1][CH2]N([!#1])C(=O)[CH2]O[!#1]", + "[!#1][CH2]N([!#1])C(=O)[CH3]", + "[!#1][CH2]N([!#1])C(=O)c1[cH][cH][cH][cH]c1C(=O)[!#1]", + "[!#1][CH2]N([!#1])C(=O)c1[cH]c([cH][cH]c1C(=O)[!#1])[N+](=O)[O-]", + "[!#1][CH2]N([!#1])C(=O)c1[cH]c(Br)[cH][cH]c1C(=O)[!#1]", + "[!#1][CH2]N([!#1])c1[cH][cH][cH][cH]c1C(=O)C(=O)[!#1]", + "[!#1][CH2]N([!#1])N=[CH][!#1]", + "[!#1][CH2]N([!#1])S(=O)(=O)[NH]C(=O)[NH][!#1]", + "[!#1][CH2]N([CH2][!#1])[CH2][!#1]", + "[!#1][CH2]N([CH2][!#1])C(=O)[!#1]", + "[!#1][CH2]N([CH2][!#1])C(=O)[NH][!#1]", + "[!#1][CH2]N([CH2][!#1])S(=O)(=O)[!#1]", + "[!#1][CH2]N([CH2][CH]([OH])[CH2]O[!#1])C([CH3])([CH3])[CH3]", + "[!#1][CH2]N([CH2][CH]=[CH2])[CH2][CH]=[CH2]", + "[!#1][CH2]N([CH2][CH2][OH])[CH2][CH2][OH]", + "[!#1][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1][CH2]N([CH2]C(=O)[OH])[CH2]C(=O)[OH]", + "[!#1][CH2]N([CH3])[CH3]", + "[!#1][CH2]N([CH3])C(=O)[!#1]", + "[!#1][CH2]N([CH3])S(=O)(=O)[!#1]", + "[!#1][CH2]N([OH])[CH2][!#1]", + "[!#1][CH2]N(C([CH3])([CH3])[CH3])S(=O)(=O)[!#1]", + "[!#1][CH2]N(C(=O)[!#1])C([CH3])([CH3])[CH3]", + "[!#1][CH2]N(C(=O)[CH2][CH2]C(=O)[OH])C([CH3])([CH3])[CH3]", + "[!#1][CH2]N=[CH][!#1]", + "[!#1][CH2]N=c1[cH][cH]n([!#1])[cH][cH]1", + "[!#1][CH2]N1[CH2][CH2][CH]([!#1])[CH2][CH2]1", + "[!#1][CH2]N1[CH2][CH2][CH2][CH2][CH2]1", + "[!#1][CH2]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH][cH][cH][cH]2", + "[!#1][CH2]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH][cH][cH]n2", + "[!#1][CH2]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH]c(Cl)[cH][cH]2", + "[!#1][CH2]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH]c(F)[cH][cH]2", + "[!#1][CH2]N1[CH2][CH2]O[CH2][CH2]1", + "[!#1][CH2]N1C(=O)c2[cH][cH][cH][cH]c2C1=O", + "[!#1][CH2]n1nnc2[cH][cH][cH][cH]c12", + "[!#1][CH2]O[!#1]", + "[!#1][CH2]O[CH2][!#1]", + "[!#1][CH2]O[CH2][CH]([OH])[CH2][!#1]", + "[!#1][CH2]O[CH2][CH]([OH])[CH2][NH][CH]([CH3])[CH3]", + "[!#1][CH2]O[CH2][CH3]", + "[!#1][CH2]O[CH3]", + "[!#1][CH2]OC([!#1])([!#1])[!#1]", + "[!#1][CH2]OC(=O)[!#1]", + "[!#1][CH2]OC(=O)[CH]([CH]([!#1])S[CH2][!#1])[N+](=O)[O-]", + "[!#1][CH2]OC(=O)[CH2][CH2]C(=O)[OH]", + "[!#1][CH2]OC(=O)[CH2][CH3]", + "[!#1][CH2]OC(=O)[CH3]", + "[!#1][CH2]OC(=O)[NH][!#1]", + "[!#1][CH2]OC(=O)[NH][CH]([NH]C(=S)[NH][!#1])C(Cl)(Cl)Cl", + "[!#1][CH2]OP(=S)(O[CH2][CH3])O[CH2][CH3]", + "[!#1][CH2]OS(=O)(=O)[!#1]", + "[!#1][CH2]S(=O)(=O)[!#1]", + "[!#1][CH2]S(=O)(=O)[NH][!#1]", + "[!#1][CH2]S[!#1]", + "[!#1][CH2]S[CH2]C(=O)[NH]N=[CH][!#1]", + "[!#1][CH2]S[CH2]S[CH2][!#1]", + "[!#1][CH2]SC(=[NH])[NH2]", + "[!#1][CH3]", + "[!#1][N]([CH3])([CH3])[CH3]", + "[!#1][N+]([CH3])([CH3])[CH3]", + "[!#1][N+](=O)[O-]", + "[!#1][n+]1[cH][cH][cH][cH][cH]1", + "[!#1][n+]1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1", + "[!#1][n+]1c([CH3])sc2[cH][cH]c(O[CH3])[cH]c12", + "[!#1][NH](=O)[OH]", + "[!#1][NH][!#1]", + "[!#1][NH][CH]([!#1])[!#1]", + "[!#1][NH][CH]([!#1])[CH]([CH3])[CH3]", + "[!#1][NH][CH]([!#1])[CH2][CH]([!#1])[CH3]", + "[!#1][NH][CH]([!#1])[CH2][CH2][CH3]", + "[!#1][NH][CH]([!#1])[CH2]C(=O)[!#1]", + "[!#1][NH][CH]([!#1])[CH3]", + "[!#1][NH][CH]([!#1])C(Br)(Br)Br", + "[!#1][NH][CH]([!#1])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([!#1])P(=O)(O[CH]([CH3])[CH3])O[CH]([CH3])[CH3]", + "[!#1][NH][CH]([!#1])P(=O)(O[CH2][CH3])O[CH2][CH3]", + "[!#1][NH][CH]([!#1])P(=O)(O[CH3])O[CH3]", + "[!#1][NH][CH]([CH]([CH3])[CH3])C(=O)[OH]", + "[!#1][NH][CH]([CH2][CH]([CH3])[CH3])C(=O)[!#1]", + "[!#1][NH][CH]([CH2][CH]([CH3])[CH3])C(=O)[OH]", + "[!#1][NH][CH]([CH2][CH2][OH])C(=O)[NH][!#1]", + "[!#1][NH][CH]([CH2][CH2]S[CH3])C(=O)[OH]", + "[!#1][NH][CH]([CH2][CH3])C(=O)[OH]", + "[!#1][NH][CH]([CH2]C([!#1])([CH3])[CH3])[CH2]C([CH3])([CH3])[NH][!#1]", + "[!#1][NH][CH]([CH2]C(=O)[OH])c1[cH][cH][cH][cH][cH]1", + "[!#1][NH][CH]([CH2]c1[cH][cH][cH][cH][cH]1)C(=O)[!#1]", + "[!#1][NH][CH]([CH2]c1[cH][cH][cH][cH][cH]1)C(=O)[OH]", + "[!#1][NH][CH]([CH2]c1[cH][cH]c([OH])[cH][cH]1)C(=O)[!#1]", + "[!#1][NH][CH]([CH2]c1[cH][nH]c2[cH][cH][cH][cH]c12)C(=O)[!#1]", + "[!#1][NH][CH]([CH2]c1[cH][nH]c2[cH][cH][cH][cH]c12)C(=O)[OH]", + "[!#1][NH][CH]([CH3])[CH2][CH2][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1][NH][CH]([CH3])[CH2][CH3]", + "[!#1][NH][CH]([CH3])[CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1][NH][CH]([CH3])[CH2]c1[cH][nH]c2[cH][cH][cH][cH]c12", + "[!#1][NH][CH]([CH3])[CH3]", + "[!#1][NH][CH]([CH3])C(=O)[!#1]", + "[!#1][NH][CH]([CH3])c1[cH][cH][cH][cH][cH]1", + "[!#1][NH][CH]([NH]C(=O)[!#1])C(=O)[!#1]", + "[!#1][NH][CH]([NH]C(=O)[!#1])C(Br)(Br)Br", + "[!#1][NH][CH]([NH]C(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=O)[CH]([CH3])[CH3])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=O)[CH2][CH2][CH2][CH2][CH2][CH3])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=O)[CH2][CH2][CH3])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=O)[CH2][CH3])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=O)[CH2]F)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=O)[NH][!#1])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=O)[NH][CH]([NH][!#1])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH][cH][cH]1)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH][cH]c1[CH3])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH][cH]c1[N+](=O)[O-])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH][cH]c1[OH])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH][cH]c1C(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH][cH]c1C(=O)[OH])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH][cH]c1O[!#1])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH]c([cH]1)[N+](=O)[O-])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH]c([cH]1)C(=O)[OH])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH]c([CH3])[cH]1)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH]c([OH])[cH]1)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH]c2[cH][cH][cH][cH]c12)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH][cH]c2[cH][cH][cH]nc12)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH]c([cH][cH]1)[N+](=O)[O-])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH]c([cH][cH]1)C(=O)[OH])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH]c([cH][cH]1)S(=O)(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH]c([CH3])[cH][cH]1)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH]c([NH][!#1])[cH][cH]1)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH]c(N=Nc2[cH][cH][cH][cH][cH]2)[cH][cH]1)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH]c(N=Nc2[cH][cH][cH][cH]c2[CH3])[cH]c1[CH3])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH]c(O[!#1])[cH][cH]1)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH][cH]c(O[!#1])[cH]c1[N+](=O)[O-])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH]c([cH][cH]c1Cl)C(F)(F)F)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH]c([cH][cH]c1O[!#1])[N+](=O)[O-])C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1[cH]c(Cl)[cH][cH]c1Cl)C(Cl)(Cl)Cl", + "[!#1][NH][CH]([NH]C(=S)[NH]c1sc2[CH2][CH2][CH2][CH2]c2c1C(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1][NH][CH](c1[cH][cH][cH][cH][cH]1)C([!#1])([!#1])C(=O)[!#1]", + "[!#1][NH][CH](c1[cH][cH][cH][cH][cH]1)c2c([OH])[cH][cH]c3[cH][cH][cH][cH]c23", + "[!#1][NH][CH](c1[cH][cH][cH][cH]c1[!#1])c2[cH][cH][cH][cH]c2O[!#1]", + "[!#1][NH][CH]=[CH][!#1]", + "[!#1][NH][CH]=C1C(=O)[CH2][NH]C1=O", + "[!#1][NH][CH]=C1C(=O)[CH2]C([!#1])([CH3])[CH]([!#1])C1=O", + "[!#1][NH][CH]=C1C(=O)[CH2]C([!#1])([CH3])[CH2]C1=O", + "[!#1][NH][CH]1[CH2][CH2][CH2][CH2][CH2]1", + "[!#1][NH][CH]1[CH2][CH2][CH2][CH2]1", + "[!#1][NH][CH]1[CH2][CH2]1", + "[!#1][NH][CH]1[CH2][CH2]S(=O)(=O)[CH2]1", + "[!#1][NH][CH]1O[CH]([CH2][OH])[CH]([OH])[CH]([OH])[CH]1[OH]", + "[!#1][NH][CH]1O[CH2][CH]([OH])[CH]([OH])[CH]1[OH]", + "[!#1][NH][CH2][CH]([!#1])[!#1]", + "[!#1][NH][CH2][CH]([CH3])[CH3]", + "[!#1][NH][CH2][CH]([OH])[CH]([OH])[CH]([OH])[CH2][OH]", + "[!#1][NH][CH2][CH]([OH])[CH2]O[!#1]", + "[!#1][NH][CH2][CH]=[CH2]", + "[!#1][NH][CH2][CH2][CH2][CH2][CH2][CH2][NH][!#1]", + "[!#1][NH][CH2][CH2][CH2][CH2][CH2][CH2][OH]", + "[!#1][NH][CH2][CH2][CH2][CH2][CH2]C(=O)[OH]", + "[!#1][NH][CH2][CH2][CH2][CH2][CH3]", + "[!#1][NH][CH2][CH2][CH2][CH2][OH]", + "[!#1][NH][CH2][CH2][CH2][CH3]", + "[!#1][NH][CH2][CH2][CH2][NH2]", + "[!#1][NH][CH2][CH2][CH2][OH]", + "[!#1][NH][CH2][CH2][CH2]C(=O)[OH]", + "[!#1][NH][CH2][CH2][CH2]O[CH3]", + "[!#1][NH][CH2][CH2][CH3]", + "[!#1][NH][CH2][CH2][NH][!#1]", + "[!#1][NH][CH2][CH2][NH2]", + "[!#1][NH][CH2][CH2][OH]", + "[!#1][NH][CH2][CH2]C#N", + "[!#1][NH][CH2][CH2]C(=O)[!#1]", + "[!#1][NH][CH2][CH2]C(=O)[OH]", + "[!#1][NH][CH2][CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1][NH][CH2][CH2]c1[cH][cH]c(O[!#1])[cH][cH]1", + "[!#1][NH][CH2][CH2]c1[cH][cH]c(O[!#1])c(O[!#1])[cH]1", + "[!#1][NH][CH2][CH2]c1[cH][nH]c2[cH][cH][cH][cH]c12", + "[!#1][NH][CH2][CH2]c1[cH][nH]c2[cH][cH]c(O[!#1])[cH]c12", + "[!#1][NH][CH2][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1][NH][CH2][CH2]O[!#1]", + "[!#1][NH][CH2][CH2]S(=O)(=O)[OH]", + "[!#1][NH][CH2][CH3]", + "[!#1][NH][CH2][NH][!#1]", + "[!#1][NH][CH2]C(=O)[!#1]", + "[!#1][NH][CH2]C(=O)[NH][!#1]", + "[!#1][NH][CH2]C(=O)[NH]N=[CH][!#1]", + "[!#1][NH][CH2]C(=O)[NH]N=[CH]c1[cH][cH]c([OH])[cH][cH]1", + "[!#1][NH][CH2]C(=O)[NH]N=[CH]c1[cH][cH]c2O[CH2]Oc2[cH]1", + "[!#1][NH][CH2]C(=O)[NH]N=[CH]c1[cH]c(N=Nc2[cH][cH][cH][cH][cH]2)[cH][cH]c1[OH]", + "[!#1][NH][CH2]C(=O)[NH]N=[CH]c1[cH]c2[cH][cH][cH][cH]c2nc1Cl", + "[!#1][NH][CH2]C(=O)[OH]", + "[!#1][NH][CH2]C(=O)C([!#1])([!#1])C(=O)[!#1]", + "[!#1][NH][CH2]C(=O)O[CH2][CH2][CH2][CH3]", + "[!#1][NH][CH2]C(=O)O[CH2][CH3]", + "[!#1][NH][CH2]C(=O)O[CH3]", + "[!#1][NH][CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1][NH][CH2]c1[cH][cH][cH]n[cH]1", + "[!#1][NH][CH2]c1[cH][cH][cH]o1", + "[!#1][NH][CH2]c1[cH][cH][cH]s1", + "[!#1][NH][CH2]c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1][NH][CH2]c1[cH]c(Br)[cH]c(Br)c1O[!#1]", + "[!#1][NH][CH2]c1[cH]c(Br)[cH]c(C(=O)[OH])c1O[!#1]", + "[!#1][NH][CH2]c1c(O[!#1])[cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1][NH][CH3]", + "[!#1][NH][NH][!#1]", + "[!#1][NH][NH][CH]=O", + "[!#1][NH][NH]C(=O)[!#1]", + "[!#1][NH][NH]C(=O)[CH2][CH2][CH3]", + "[!#1][NH][NH]C(=O)[CH3]", + "[!#1][NH][NH]C(=O)[NH][!#1]", + "[!#1][NH][NH]C(=S)[NH][!#1]", + "[!#1][NH][NH]C(=S)[NH2]", + "[!#1][NH][NH]S(=O)(=O)[!#1]", + "[!#1][NH][NH2]", + "[!#1][NH]C([!#1])([!#1])[!#1]", + "[!#1][NH]C([!#1])([!#1])[CH3]", + "[!#1][NH]C([!#1])([!#1])C(=O)[!#1]", + "[!#1][NH]C([!#1])([!#1])C(=O)c1[cH][cH][cH][cH]c1C(=O)[CH]([!#1])[!#1]", + "[!#1][NH]C([!#1])([CH3])[CH2][CH3]", + "[!#1][NH]C([!#1])([CH3])[CH3]", + "[!#1][NH]C([CH3])([CH3])[CH2][CH]([!#1])[CH2]C([!#1])([CH3])[CH3]", + "[!#1][NH]C([CH3])([CH3])[CH2][OH]", + "[!#1][NH]C([CH3])([CH3])[CH3]", + "[!#1][NH]C(=[NH])[NH]C(=[NH])[NH][!#1]", + "[!#1][NH]C(=[NH])[NH]C(=[NH])N([CH3])[CH3]", + "[!#1][NH]C(=[NH])[NH]C(=O)[NH2]", + "[!#1][NH]C(=[NH])[NH2]", + "[!#1][NH]C(=C(S(=O)(=O)[CH2][CH3])S(=O)(=O)[CH2][CH3])[NH][!#1]", + "[!#1][NH]C(=C1C(=O)[CH2]SC1=O)[CH3]", + "[!#1][NH]C(=C1C(=O)[NH]C(=O)N([!#1])C1=O)[CH3]", + "[!#1][NH]C(=N[!#1])[NH][!#1]", + "[!#1][NH]C(=N[!#1])SC([!#1])([!#1])C(=O)[!#1]", + "[!#1][NH]C(=O)[!#1]", + "[!#1][NH]C(=O)[CH]([!#1])[!#1]", + "[!#1][NH]C(=O)[CH]([!#1])[CH]([CH3])[CH3]", + "[!#1][NH]C(=O)[CH]([!#1])[CH3]", + "[!#1][NH]C(=O)[CH]([!#1])C(=O)[NH][!#1]", + "[!#1][NH]C(=O)[CH]([!#1])C(=O)O[CH2][CH3]", + "[!#1][NH]C(=O)[CH]([CH](C(=O)[OH])C(=O)O[!#1])C(=O)O[!#1]", + "[!#1][NH]C(=O)[CH]([CH2][CH2][CH3])[CH2][CH2][CH3]", + "[!#1][NH]C(=O)[CH]([CH3])[CH2][SH](=O)=O", + "[!#1][NH]C(=O)[CH]([CH3])[NH]C(=O)[!#1]", + "[!#1][NH]C(=O)[CH]([CH3])Br", + "[!#1][NH]C(=O)[CH](C(=O)[!#1])S(=O)(=O)[!#1]", + "[!#1][NH]C(=O)[CH](OC(=O)[!#1])[CH](OC(=O)[!#1])C(=O)[OH]", + "[!#1][NH]C(=O)[CH]=[CH][!#1]", + "[!#1][NH]C(=O)[CH]=[CH][CH3]", + "[!#1][NH]C(=O)[CH]=[CH]C(=O)[OH]", + "[!#1][NH]C(=O)[CH]=[CH]C(=O)O[CH2]C(F)(F)[CH](F)F", + "[!#1][NH]C(=O)[CH]=[CH]c1[cH][cH][cH][cH][cH]1", + "[!#1][NH]C(=O)[CH]=[CH]c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1][NH]C(=O)[CH2][CH]([!#1])[NH]C(=O)C(F)(F)F", + "[!#1][NH]C(=O)[CH2][CH2][CH2][CH2][CH2][CH2]C(=O)[NH][!#1]", + "[!#1][NH]C(=O)[CH2][CH2][CH2][CH3]", + "[!#1][NH]C(=O)[CH2][CH2][CH2]C(=O)[NH][!#1]", + "[!#1][NH]C(=O)[CH2][CH2][CH2]C(=O)[OH]", + "[!#1][NH]C(=O)[CH2][CH2][CH2]C(=O)O[!#1]", + "[!#1][NH]C(=O)[CH2][CH2][CH2]C(=O)O[CH2]C#[CH]", + "[!#1][NH]C(=O)[CH2][CH2][CH2]O[!#1]", + "[!#1][NH]C(=O)[CH2][CH2][CH3]", + "[!#1][NH]C(=O)[CH2][CH2]C([CH3])([CH3])C(=O)[NH][!#1]", + "[!#1][NH]C(=O)[CH2][CH2]C(=O)[OH]", + "[!#1][NH]C(=O)[CH2][CH2]C(=O)O[!#1]", + "[!#1][NH]C(=O)[CH2][CH2]C(=O)O[CH2][CH]=[CH2]", + "[!#1][NH]C(=O)[CH2][CH2]C(=O)O[CH2]C(=C(Cl)Cl)Cl", + "[!#1][NH]C(=O)[CH2][CH2]C(=O)O[CH3]", + "[!#1][NH]C(=O)[CH2][CH2]Cl", + "[!#1][NH]C(=O)[CH2][CH3]", + "[!#1][NH]C(=O)[CH2][NH][CH]([CH3])[CH3]", + "[!#1][NH]C(=O)[CH2][NH]C([CH3])([CH3])[CH3]", + "[!#1][NH]C(=O)[CH2][SH]", + "[!#1][NH]C(=O)[CH2]C(=N[NH]C(=O)[!#1])[CH3]", + "[!#1][NH]C(=O)[CH2]C(=O)[!#1]", + "[!#1][NH]C(=O)[CH2]C(=O)[CH3]", + "[!#1][NH]C(=O)[CH2]C(=O)[NH][!#1]", + "[!#1][NH]C(=O)[CH2]Cl", + "[!#1][NH]C(=O)[CH2]N([CH2][CH2][CH2][CH3])[CH2][CH2][CH2][CH3]", + "[!#1][NH]C(=O)[CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1][NH]C(=O)[CH2]N([CH3])[CH3]", + "[!#1][NH]C(=O)[CH2]O[!#1]", + "[!#1][NH]C(=O)[CH2]S[!#1]", + "[!#1][NH]C(=O)[CH2]S[CH2][CH2][NH2]", + "[!#1][NH]C(=O)[CH2]SC(=O)[!#1]", + "[!#1][NH]C(=O)[CH3]", + "[!#1][NH]C(=O)[NH][!#1]", + "[!#1][NH]C(=O)[NH][CH]([!#1])[CH3]", + "[!#1][NH]C(=O)[NH][CH]([CH2]C(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1][NH]C(=O)[NH][CH2][CH2][CH2][OH]", + "[!#1][NH]C(=O)[NH][CH2][CH2][OH]", + "[!#1][NH]C(=O)[NH][CH3]", + "[!#1][NH]C(=O)[NH][NH]C(=O)[!#1]", + "[!#1][NH]C(=O)[NH][NH]C(=O)[CH2]O[!#1]", + "[!#1][NH]C(=O)[NH][NH]C(=O)O[CH3]", + "[!#1][NH]C(=O)[NH]C(=O)[!#1]", + "[!#1][NH]C(=O)[NH]C(=O)[CH2]O[!#1]", + "[!#1][NH]C(=O)[NH]C(=O)[NH2]", + "[!#1][NH]C(=O)[NH]C(=O)C(Cl)(Cl)Cl", + "[!#1][NH]C(=O)[NH]N=[CH][!#1]", + "[!#1][NH]C(=O)[NH]N=C([!#1])[CH3]", + "[!#1][NH]C(=O)[NH]S(=O)(=O)[!#1]", + "[!#1][NH]C(=O)[NH]S(=O)(=O)[NH][!#1]", + "[!#1][NH]C(=O)[NH2]", + "[!#1][NH]C(=O)C([!#1])([!#1])[NH][!#1]", + "[!#1][NH]C(=O)C([!#1])([!#1])[OH]", + "[!#1][NH]C(=O)C([!#1])(F)F", + "[!#1][NH]C(=O)C([CH3])([CH3])[CH3]", + "[!#1][NH]C(=O)C(=[CH][!#1])[NH]C(=O)[CH3]", + "[!#1][NH]C(=O)C(=[CH]c1[cH][cH][cH][cH][cH]1)[NH]C(=O)[CH3]", + "[!#1][NH]C(=O)C(=[CH2])[CH3]", + "[!#1][NH]C(=O)C(=O)[NH]N=C1C(=O)[NH]c2[cH][cH][cH][cH]c12", + "[!#1][NH]C(=O)C(Cl)(Cl)Cl", + "[!#1][NH]C(=O)C(F)(F)C(F)(F)F", + "[!#1][NH]C(=O)C(F)(F)F", + "[!#1][NH]C(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F", + "[!#1][NH]C(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F", + "[!#1][NH]C(=O)N([!#1])[OH]", + "[!#1][NH]C(=O)N([CH]([CH3])[CH3])[CH]([CH3])[CH3]", + "[!#1][NH]C(=O)O[!#1]", + "[!#1][NH]C(=O)O[CH]([CH3])[CH3]", + "[!#1][NH]C(=O)O[CH2][CH2][CH2][NH]C(=O)[!#1]", + "[!#1][NH]C(=O)O[CH2][CH2][NH]C(=O)[!#1]", + "[!#1][NH]C(=O)O[CH2][CH2][NH]C(=O)O[CH3]", + "[!#1][NH]C(=O)O[CH2][CH2][NH]S(=O)(=O)[!#1]", + "[!#1][NH]C(=O)O[CH2][CH2]O[CH3]", + "[!#1][NH]C(=O)O[CH2][CH3]", + "[!#1][NH]C(=O)O[CH3]", + "[!#1][NH]C(=O)ON=[CH][!#1]", + "[!#1][NH]C(=O)ON=C([CH3])[CH3]", + "[!#1][NH]C(=O)S[CH2]C(=O)[!#1]", + "[!#1][NH]C(=S)[!#1]", + "[!#1][NH]C(=S)[NH][!#1]", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH]([!#1])[!#1])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH]([CH3])[CH3])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH]=[CH][!#1])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH]=[CH]c1[cH][cH][cH][cH][cH]1)C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH2][CH]([CH3])[CH3])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH2][CH2][CH2][CH2][CH2][CH3])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH2][CH2][CH2][CH2][CH3])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH2][CH2][CH3])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH2][CH3])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH2]F)C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)[CH3])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH]([NH]C(=O)C([CH3])([CH3])[CH3])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH][CH](N=C([!#1])O[CH3])C(Cl)(Cl)Cl", + "[!#1][NH]C(=S)[NH]C(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F", + "[!#1][NH]C(=S)[NH]C(=N[CH2]S(=O)(=O)[!#1])[!#1]", + "[!#1][NH]C(=S)[NH]C(=O)[!#1]", + "[!#1][NH]C(=S)[NH]C(=O)[CH]=[CH][!#1]", + "[!#1][NH]C(=S)[NH]C(=O)[CH]=[CH]c1[cH][cH][cH][cH][cH]1", + "[!#1][NH]C(=S)[NH]C(=O)[CH]=[CH]c1[cH][cH][cH]o1", + "[!#1][NH]C(=S)[NH]C(=O)[CH]=[CH]c1[cH][cH]c(F)[cH][cH]1", + "[!#1][NH]C(=S)[NH]C(=O)[CH]=[CH]c1[cH][cH]c(O[CH3])c(O[CH3])[cH]1", + "[!#1][NH]C(=S)[NH]c1[cH][cH]c([cH][cH]1)S(=O)(=O)[!#1]", + "[!#1][NH]C(=S)[NH]N=[CH][!#1]", + "[!#1][NH]C(=S)[NH]N=C([!#1])[CH3]", + "[!#1][NH]C(=S)[NH2]", + "[!#1][NH]C(=S)O[CH2][CH2][CH3]", + "[!#1][NH]C(=S)SC([!#1])([!#1])C(=O)[!#1]", + "[!#1][NH]C1([CH2][CH]2[CH2][CH]3[CH2][CH]([CH2]2)[CH2]1)[CH2]3", + "[!#1][NH]C1([CH2][CH2][CH2][CH2][CH2]1)C(=O)[!#1]", + "[!#1][NH]C1([CH2][CH2][CH2][CH2][CH2]1)c2nnnn2[!#1]", + "[!#1][NH]C1([CH2][CH2][CH2][CH2]1)C(=O)[!#1]", + "[!#1][NH]C1([CH3])C(=O)c2[cH][cH][cH][cH]c2C1=O", + "[!#1][NH]C1(C(=O)c2[cH][cH][cH][cH]c2C1=O)c3[cH][cH][cH][cH][cH]3", + "[!#1][NH]c1[cH][cH][cH][cH][cH]1", + "[!#1][NH]c1[cH][cH][cH][cH]c1[!#1]", + "[!#1][NH]c1[cH][cH][cH][cH]c1[CH2][CH3]", + "[!#1][NH]c1[cH][cH][cH][cH]c1[CH3]", + "[!#1][NH]c1[cH][cH][cH][cH]c1[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH][cH][cH]c1[NH][!#1]", + "[!#1][NH]c1[cH][cH][cH][cH]c1[OH]", + "[!#1][NH]c1[cH][cH][cH][cH]c1Br", + "[!#1][NH]c1[cH][cH][cH][cH]c1C([!#1])([!#1])C(=O)[!#1]", + "[!#1][NH]c1[cH][cH][cH][cH]c1C([OH])([CH2]C(=N[NH]C(=O)[CH2]O[!#1])[CH3])C(=O)[!#1]", + "[!#1][NH]c1[cH][cH][cH][cH]c1C(=N[!#1])C(=O)[!#1]", + "[!#1][NH]c1[cH][cH][cH][cH]c1C(=O)[!#1]", + "[!#1][NH]c1[cH][cH][cH][cH]c1C(=O)[OH]", + "[!#1][NH]c1[cH][cH][cH][cH]c1C(F)(F)F", + "[!#1][NH]c1[cH][cH][cH][cH]c1Cl", + "[!#1][NH]c1[cH][cH][cH][cH]c1F", + "[!#1][NH]c1[cH][cH][cH][cH]c1I", + "[!#1][NH]c1[cH][cH][cH][cH]c1O[!#1]", + "[!#1][NH]c1[cH][cH][cH][cH]c1S[CH]([CH2]C(=O)[!#1])C(=O)[!#1]", + "[!#1][NH]c1[cH][cH][cH][cH]n1", + "[!#1][NH]c1[cH][cH][cH]c([!#1])[cH]1", + "[!#1][NH]c1[cH][cH][cH]c([cH]1)[CH]([!#1])[!#1]", + "[!#1][NH]c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH][cH]c([cH]1)C(=O)[!#1]", + "[!#1][NH]c1[cH][cH][cH]c([cH]1)C(=O)[CH3]", + "[!#1][NH]c1[cH][cH][cH]c([cH]1)C(=O)[OH]", + "[!#1][NH]c1[cH][cH][cH]c([cH]1)C(F)(F)F", + "[!#1][NH]c1[cH][cH][cH]c([CH3])[cH]1", + "[!#1][NH]c1[cH][cH][cH]c([CH3])c1[CH3]", + "[!#1][NH]c1[cH][cH][cH]c([NH][!#1])[cH]1", + "[!#1][NH]c1[cH][cH][cH]c([OH])[cH]1", + "[!#1][NH]c1[cH][cH][cH]c(Br)[cH]1", + "[!#1][NH]c1[cH][cH][cH]c(Cl)[cH]1", + "[!#1][NH]c1[cH][cH][cH]c(Cl)c1[CH3]", + "[!#1][NH]c1[cH][cH][cH]c(Cl)c1Cl", + "[!#1][NH]c1[cH][cH][cH]c(F)[cH]1", + "[!#1][NH]c1[cH][cH][cH]c(O[!#1])[cH]1", + "[!#1][NH]c1[cH][cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1][NH]c1[cH][cH][cH]c2[cH][cH][cH]nc12", + "[!#1][NH]c1[cH][cH][cH]c2c([NH][!#1])[cH][cH][cH]c12", + "[!#1][NH]c1[cH][cH][cH]c2C(=O)c3[cH][cH][cH][cH]c3C(=O)c12", + "[!#1][NH]c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1][NH]c1[cH][cH]c([!#1])[cH]c1[CH3]", + "[!#1][NH]c1[cH][cH]c([!#1])[cH]c1[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c([!#1])c([cH]1)S(=O)(=O)c2[cH]c([NH][!#1])[cH][cH]c2[!#1]", + "[!#1][NH]c1[cH][cH]c([CH]([!#1])[!#1])c([cH]1)S(=O)(=O)[OH]", + "[!#1][NH]c1[cH][cH]c([cH][cH]1)[CH]([!#1])[!#1]", + "[!#1][NH]c1[cH][cH]c([cH][cH]1)[CH]([CH3])[CH3]", + "[!#1][NH]c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c([cH][cH]1)C(=O)[!#1]", + "[!#1][NH]c1[cH][cH]c([cH][cH]1)C(=O)[CH3]", + "[!#1][NH]c1[cH][cH]c([cH][cH]1)C(=O)[OH]", + "[!#1][NH]c1[cH][cH]c([cH][cH]1)S(=O)(=O)[!#1]", + "[!#1][NH]c1[cH][cH]c([cH]c1[N+](=O)[O-])[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c([cH]c1[N+](=O)[O-])C(=O)[OH]", + "[!#1][NH]c1[cH][cH]c([cH]c1C(=N[NH]C(=O)[CH2]O[!#1])C(=O)[!#1])[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c([CH2][CH2]c2[cH][cH][cH][cH]c2[!#1])c([NH][!#1])[cH]1", + "[!#1][NH]c1[cH][cH]c([CH2]c2[cH][cH]c([NH][!#1])[cH][cH]2)[cH][cH]1", + "[!#1][NH]c1[cH][cH]c([CH3])[cH][cH]1", + "[!#1][NH]c1[cH][cH]c([CH3])[cH]c1[CH3]", + "[!#1][NH]c1[cH][cH]c([CH3])[cH]c1[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c([CH3])c([cH]1)[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c([CH3])c([CH3])[cH]1", + "[!#1][NH]c1[cH][cH]c([CH3])c([NH][!#1])[cH]1", + "[!#1][NH]c1[cH][cH]c([N+](=O)[O-])c2nonc12", + "[!#1][NH]c1[cH][cH]c([NH][!#1])[cH][cH]1", + "[!#1][NH]c1[cH][cH]c([OH])[cH][cH]1", + "[!#1][NH]c1[cH][cH]c(Br)[cH][cH]1", + "[!#1][NH]c1[cH][cH]c(Br)[cH]c1C(=O)[!#1]", + "[!#1][NH]c1[cH][cH]c(Br)[cH]n1", + "[!#1][NH]c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1][NH]c1[cH][cH]c(Cl)[cH]c1[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c(Cl)[cH]c1C(=O)[!#1]", + "[!#1][NH]c1[cH][cH]c(Cl)[cH]c1Cl", + "[!#1][NH]c1[cH][cH]c(Cl)[cH]n1", + "[!#1][NH]c1[cH][cH]c(Cl)c([cH]1)[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c(Cl)c(Cl)[cH]1", + "[!#1][NH]c1[cH][cH]c(F)[cH][cH]1", + "[!#1][NH]c1[cH][cH]c(F)c(Cl)[cH]1", + "[!#1][NH]c1[cH][cH]c(I)[cH][cH]1", + "[!#1][NH]c1[cH][cH]c(N([!#1])[CH2][CH3])c2c([cH][cH][cH]c12)C(=O)[!#1]", + "[!#1][NH]c1[cH][cH]c(N=Nc2[cH][cH][cH][cH][cH]2)[cH][cH]1", + "[!#1][NH]c1[cH][cH]c(N=Nc2[cH][cH][cH][cH]c2[CH3])[cH]c1[CH3]", + "[!#1][NH]c1[cH][cH]c(O[!#1])[cH][cH]1", + "[!#1][NH]c1[cH][cH]c(O[!#1])[cH]c1[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c(O[CH3])nn1", + "[!#1][NH]c1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1", + "[!#1][NH]c1[cH][cH]c2[cH][cH][cH]c([OH])c2n1", + "[!#1][NH]c1[cH][cH]c2[CH2][CH2]c3[cH][cH][cH][cH]c3N([!#1])c2[cH]1", + "[!#1][NH]c1[cH][cH]c2c([cH]1)oc3[cH][cH][cH][cH]c32", + "[!#1][NH]c1[cH][cH]c2nc([!#1])[nH]c2[cH]1", + "[!#1][NH]c1[cH][cH]c2nonc2c1[N+](=O)[O-]", + "[!#1][NH]c1[cH][cH]c2O[CH2]Oc2[cH]1", + "[!#1][NH]c1[cH][cH]c2oc([!#1])nc2[cH]1", + "[!#1][NH]c1[cH][cH]n[cH][cH]1", + "[!#1][NH]c1[cH][cH]nc2[cH]c3[cH][cH][cH][cH]c3[cH]c12", + "[!#1][NH]c1[cH]c([!#1])nc2[cH][cH][cH][cH]c12", + "[!#1][NH]c1[cH]c([cH][cH]c1[CH3])[N+](=O)[O-]", + "[!#1][NH]c1[cH]c([cH][cH]c1C(=O)[OH])[N+](=O)[O-]", + "[!#1][NH]c1[cH]c([cH][cH]c1Cl)C(F)(F)F", + "[!#1][NH]c1[cH]c([cH]c([cH]1)[N+](=O)[O-])C(=O)[OH]", + "[!#1][NH]c1[cH]c([cH]c([cH]1)C(=O)[OH])C(=O)[OH]", + "[!#1][NH]c1[cH]c([CH3])[cH][cH]c1[CH3]", + "[!#1][NH]c1[cH]c([CH3])[cH][cH]n1", + "[!#1][NH]c1[cH]c([CH3])[cH]c([CH3])[cH]1", + "[!#1][NH]c1[cH]c([CH3])nc2[cH][cH][cH][cH]c12", + "[!#1][NH]c1[cH]c(Cl)[cH][cH]c1Cl", + "[!#1][NH]c1[cH]c(Cl)[cH][cH]c1O[!#1]", + "[!#1][NH]c1[cH]c(O[!#1])c(O[!#1])[cH]c1C(=O)[!#1]", + "[!#1][NH]c1[cH]c(O[CH3])nc(O[CH3])n1", + "[!#1][NH]c1[cH]nc2[cH][cH][cH][cH]c2[cH]1", + "[!#1][NH]c1[nH]nc([CH3])c1[N+](=O)[O-]", + "[!#1][NH]C1=[CH]C(=O)c2[cH][cH][cH][cH]c2C1=O", + "[!#1][NH]c1c([cH][cH]c2nonc12)[N+](=O)[O-]", + "[!#1][NH]c1c([cH]c([cH]c1[N+](=O)[O-])[N+](=O)[O-])C(=O)[OH]", + "[!#1][NH]c1c([cH]c([cH]c1[N+](=O)[O-])C(=O)[OH])[N+](=O)[O-]", + "[!#1][NH]c1c([cH]c([N+](=O)[O-])c2[cH][cH][cH][cH]c12)[N+](=O)[O-]", + "[!#1][NH]c1c([CH3])[cH][cH][cH]c1[CH3]", + "[!#1][NH]c1c([CH3])[cH]c([CH3])[cH]c1[CH3]", + "[!#1][NH]c1c([CH3])c([CH2][CH3])nc2[cH][cH][cH][cH]c12", + "[!#1][NH]c1c([CH3])n([!#1])n([!#1])c1=O", + "[!#1][NH]c1c([N+](=O)[O-])c(=O)oc2[cH][cH][cH][cH]c12", + "[!#1][NH]c1c2[cH][cH][cH][cH]c2nc3[cH][cH][cH][cH]c13", + "[!#1][NH]c1c2[CH2][CH2][CH2]c2nc3[cH][cH][cH][cH]c13", + "[!#1][NH]c1c2[CH2][CH2][CH2]c2nc3[CH2][CH2][CH2][CH2]c13", + "[!#1][NH]c1n[cH][cH][cH]n1", + "[!#1][NH]c1n[cH][cH]nc1O[CH3]", + "[!#1][NH]c1n[cH][cH]s1", + "[!#1][NH]c1n[cH][nH]n1", + "[!#1][NH]c1n[cH]nc2n([!#1])[cH]nc12", + "[!#1][NH]c1n[cH]nc2sc3[CH2][CH2][CH2][CH2]c3c12", + "[!#1][NH]c1n[nH]c(=O)[nH]c1=O", + "[!#1][NH]c1nc([!#1])[cH]s1", + "[!#1][NH]c1nc([!#1])nc([!#1])n1", + "[!#1][NH]c1nc([!#1])nc(Cl)n1", + "[!#1][NH]c1nc([!#1])nc(n1)N2[CH2][CH2]O[CH2][CH2]2", + "[!#1][NH]c1nc([!#1])nc(O[CH](C(F)(F)F)C(F)(F)F)n1", + "[!#1][NH]c1nc([cH]s1)c2[cH][cH][cH][cH][cH]2", + "[!#1][NH]c1nc([cH]s1)c2[cH][cH]c([!#1])[cH][cH]2", + "[!#1][NH]c1nc([CH3])[cH]c([CH3])n1", + "[!#1][NH]c1nc(Cl)nc(Cl)n1", + "[!#1][NH]c1nc(O[CH](C(F)(F)F)C(F)(F)F)nc(O[CH](C(F)(F)F)C(F)(F)F)n1", + "[!#1][NH]c1nc2[cH][cH][cH][cH]c2n1[!#1]", + "[!#1][NH]c1nc2[cH][cH][cH][cH]c2nc1[!#1]", + "[!#1][NH]c1nc2[cH][cH][cH][cH]c2nc1[NH][!#1]", + "[!#1][NH]c1nc2[cH][cH][cH][cH]c2s1", + "[!#1][NH]c1nc2[CH2][CH2][CH2][CH2]c2s1", + "[!#1][NH]c1nc2nonc2nc1[!#1]", + "[!#1][NH]c1nnc([CH2][CH3])s1", + "[!#1][NH]c1nnc([CH3])s1", + "[!#1][NH]c1sc([CH3])c([CH3])c1C(=O)[!#1]", + "[!#1][NH]c1sc2[CH2][CH2][CH2][CH2]c2c1C(=O)[!#1]", + "[!#1][NH]N([!#1])[!#1]", + "[!#1][NH]N=[CH][!#1]", + "[!#1][NH]N=C([!#1])[!#1]", + "[!#1][NH]N=C([!#1])[CH3]", + "[!#1][NH]N=C([!#1])N=N[!#1]", + "[!#1][NH]N=C1C(=N[NH]C1=O)[!#1]", + "[!#1][NH]N=C1C(=NN(C1=O)c2[cH][cH][cH][cH][cH]2)[!#1]", + "[!#1][NH]N=C1C(=NN(C1=O)c2nc([cH]s2)c3[cH][cH][cH][cH][cH]3)[!#1]", + "[!#1][NH]N=C1C(=O)[NH]C(=O)[NH]C1=O", + "[!#1][NH]N=C1C(=O)[NH]C(=S)[NH]C1=O", + "[!#1][NH]N=N[!#1]", + "[!#1][NH]n1[cH]nn[cH]1", + "[!#1][NH]P(=O)(O[CH]([CH3])[CH3])O[CH]([CH3])[CH3]", + "[!#1][NH]P(=O)(O[CH2][CH]([CH3])[CH3])O[CH2][CH]([CH3])[CH3]", + "[!#1][NH]P(=O)(O[CH2][CH3])O[CH2][CH3]", + "[!#1][NH]S(=O)(=O)[!#1]", + "[!#1][NH]S(=O)(=O)[CH2][CH]=[CH2]", + "[!#1][NH]S(=O)(=O)[CH3]", + "[!#1][NH]S(=O)(=O)[NH]C([CH3])([CH3])[CH3]", + "[!#1][NH]S(=O)(=O)[NH]C(=O)N([!#1])[CH3]", + "[!#1][NH]S(=O)[!#1]", + "[!#1][NH]S[!#1]", + "[!#1][NH2]", + "[!#1][O-]", + "[!#1][OH]", + "[!#1][SH]", + "[!#1]Br", + "[!#1]C#C[!#1]", + "[!#1]C#CC([CH3])([CH3])[OH]", + "[!#1]C#N", + "[!#1]C([!#1])([!#1])[!#1]", + "[!#1]C([!#1])([!#1])[CH2][CH3]", + "[!#1]C([!#1])([!#1])[CH3]", + "[!#1]C([!#1])([!#1])[OH]", + "[!#1]C([!#1])([!#1])c1[cH][cH][cH][cH][cH]1", + "[!#1]C([!#1])([CH3])[CH2][CH3]", + "[!#1]C([!#1])([CH3])[CH3]", + "[!#1]C([!#1])([CH3])[OH]", + "[!#1]C([!#1])([OH])c1[cH][cH][cH][cH][cH]1", + "[!#1]C([!#1])(C#N)C#N", + "[!#1]C([!#1])(Cl)C([!#1])([!#1])[N+](=O)[O-]", + "[!#1]C([!#1])(Cl)Cl", + "[!#1]C([CH3])([CH3])[CH2][CH]([CH3])[OH]", + "[!#1]C([CH3])([CH3])[CH2][CH]([CH3])OC(=O)C([CH3])([CH3])[CH3]", + "[!#1]C([CH3])([CH3])[CH2][CH]=C([CH3])[CH2][CH2][CH]=C([CH3])[CH3]", + "[!#1]C([CH3])([CH3])[CH2][CH3]", + "[!#1]C([CH3])([CH3])[CH2][OH]", + "[!#1]C([CH3])([CH3])[CH2]C([CH3])([CH3])[CH3]", + "[!#1]C([CH3])([CH3])[CH2]N([CH3])[CH3]", + "[!#1]C([CH3])([CH3])[CH3]", + "[!#1]C([OH])([CH2][CH]=[CH2])[CH2][CH]=[CH2]", + "[!#1]C([OH])(C(=O)O[CH2][CH3])C(F)(F)F", + "[!#1]C([OH])(C(=O)O[CH3])C(F)(F)F", + "[!#1]C([OH])(C(F)(F)F)C(F)(F)F", + "[!#1]C(=[CH]C(=O)[CH3])[CH3]", + "[!#1]C(=[CH]C(=O)O[CH2][CH3])[CH3]", + "[!#1]C(=N[NH]C(=O)[!#1])[!#1]", + "[!#1]C(=N[NH]C(=O)[!#1])[CH3]", + "[!#1]C(=N[NH]C(=O)[NH2])[CH3]", + "[!#1]C(=N[NH]S(=O)(=O)[!#1])[CH3]", + "[!#1]C(=N[OH])[!#1]", + "[!#1]C(=N[OH])[CH2][CH]([CH3])[CH3]", + "[!#1]C(=N[OH])[CH2][CH3]", + "[!#1]C(=N[OH])[CH3]", + "[!#1]C(=N[OH])N([CH2][CH3])[CH2][CH3]", + "[!#1]C(=NN=C([!#1])[CH3])[CH3]", + "[!#1]C(=NO[CH2][CH3])[CH2][CH2][CH3]", + "[!#1]C(=NO[CH2]ON=C([!#1])[CH3])[CH3]", + "[!#1]C(=NOC(=O)[!#1])[CH3]", + "[!#1]C(=O)[!#1]", + "[!#1]C(=O)[CH]([CH]1[CH2][CH2][CH2][CH2][CH2]1)C(=O)[!#1]", + "[!#1]C(=O)[CH]([CH3])[CH3]", + "[!#1]C(=O)[CH]([CH3])c1[cH][cH]c([CH2][CH]([CH3])[CH3])[cH][cH]1", + "[!#1]C(=O)[CH]([CH3])N([CH3])[CH3]", + "[!#1]C(=O)[CH](c1[cH][cH][cH][cH][cH]1)c2[cH][cH][cH][cH][cH]2", + "[!#1]C(=O)[CH](F)F", + "[!#1]C(=O)[CH]1[CH]([CH]2c3[cH][cH][cH][cH]c3[CH]1c4[cH][cH][cH][cH]c24)C(=O)[OH]", + "[!#1]C(=O)[CH]1[CH]2[CH2][CH2][CH2][CH2][CH]12", + "[!#1]C(=O)[CH]1[CH2][CH]1c2[cH][cH][cH][cH][cH]2", + "[!#1]C(=O)[CH]1[CH2][CH2][CH2][CH2][CH2]1", + "[!#1]C(=O)[CH]1[CH2][CH2]1", + "[!#1]C(=O)[CH]1[CH2][CH2]C([CH3])(C(=O)[OH])C1([CH3])[CH3]", + "[!#1]C(=O)[CH]1[CH2]C1([CH3])[CH3]", + "[!#1]C(=O)[CH]1[CH2]C1(c2[cH][cH][cH][cH][cH]2)c3[cH][cH][cH][cH][cH]3", + "[!#1]C(=O)[CH]1[CH2]C1(c2[cH][cH]c([CH3])[cH][cH]2)c3[cH][cH]c([CH3])[cH][cH]3", + "[!#1]C(=O)[CH]1[CH2]C21[CH2][CH2][CH2]2", + "[!#1]C(=O)[CH]1C(=O)C([!#1])([!#1])C(=O)[CH2]C1([CH3])[CH3]", + "[!#1]C(=O)[CH2][CH]([CH3])[CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2][CH]([CH3])[CH3]", + "[!#1]C(=O)[CH2][CH]([NH2])C(Cl)(Cl)Cl", + "[!#1]C(=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[CH2][CH2][CH2][CH2][CH2][CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[CH2][CH2][CH2][CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2][CH2][CH2][CH2]C(=O)[OH]", + "[!#1]C(=O)[CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[CH2][CH2][CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2][CH2][CH2]C(=O)[OH]", + "[!#1]C(=O)[CH2][CH2][CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1]C(=O)[CH2][CH2][CH3]", + "[!#1]C(=O)[CH2][CH2]Br", + "[!#1]C(=O)[CH2][CH2]C([CH3])([CH3])C(=O)[!#1]", + "[!#1]C(=O)[CH2][CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2][CH2]C(=O)[OH]", + "[!#1]C(=O)[CH2][CH2]C(=O)O[CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2][CH2]C(=O)O[CH3]", + "[!#1]C(=O)[CH2][CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1]C(=O)[CH2][CH2]c1[cH][cH]c([CH3])o1", + "[!#1]C(=O)[CH2][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1]C(=O)[CH2][CH2]N([CH3])[CH3]", + "[!#1]C(=O)[CH2][CH3]", + "[!#1]C(=O)[CH2][NH][CH2][CH2][OH]", + "[!#1]C(=O)[CH2][NH][CH2][CH3]", + "[!#1]C(=O)[CH2][NH]C([CH3])([CH3])[CH3]", + "[!#1]C(=O)[CH2][NH]C(=O)[!#1]", + "[!#1]C(=O)[CH2][NH2]", + "[!#1]C(=O)[CH2]C([!#1])([OH])C(F)(F)[CH](F)F", + "[!#1]C(=O)[CH2]C([!#1])([OH])C(F)(F)F", + "[!#1]C(=O)[CH2]C(=N[NH]c1[cH][cH][cH][cH][cH]1)[CH3]", + "[!#1]C(=O)[CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2]C(=O)[CH3]", + "[!#1]C(=O)[CH2]C(=O)O[CH2][CH3]", + "[!#1]C(=O)[CH2]C1([CH2][CH]2[CH2][CH]3[CH2][CH]([CH2]2)[CH2]1)[CH2]3", + "[!#1]C(=O)[CH2]C1(C(=O)c2[cH][cH][cH][cH]c2C1=O)c3[cH][cH][cH][cH][cH]3", + "[!#1]C(=O)[CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1]C(=O)[CH2]c1[cH][cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1]C(=O)[CH2]Cl", + "[!#1]C(=O)[CH2]F", + "[!#1]C(=O)[CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1]C(=O)[CH2]N([CH3])[CH3]", + "[!#1]C(=O)[CH2]OC(=O)[!#1]", + "[!#1]C(=O)[CH2]OC(=O)[CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[CH2]OC(=O)[CH2][CH2]C(=O)C(=O)O[CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2]OC(=O)[CH2][CH2]S(=O)(=O)[!#1]", + "[!#1]C(=O)[CH2]OC(=O)C(=O)O[CH2]C(=O)[!#1]", + "[!#1]C(=O)[CH2]SC(=S)[!#1]", + "[!#1]C(=O)[CH2]SS(=O)(=O)[OH]", + "[!#1]C(=O)[CH3]", + "[!#1]C(=O)[NH][CH]([CH]([CH3])[CH3])C(=O)[OH]", + "[!#1]C(=O)[NH][CH]([CH2][CH]([CH3])[CH3])C(=O)[OH]", + "[!#1]C(=O)[NH][CH]([CH2][CH]([CH3])[CH3])C(=O)O[CH3]", + "[!#1]C(=O)[NH][CH]([CH2][CH2][CH2][NH]C(=[NH])[NH2])C(=O)[NH2]", + "[!#1]C(=O)[NH][CH]([CH2][OH])[CH]([CH3])[CH3]", + "[!#1]C(=O)[NH][CH]([CH2]C(=O)O[CH3])C(=O)O[CH3]", + "[!#1]C(=O)[NH][CH]([CH3])[CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[NH][CH]([CH3])[CH2][CH3]", + "[!#1]C(=O)[NH][CH]([CH3])[CH3]", + "[!#1]C(=O)[NH][CH]([CH3])C(=O)[OH]", + "[!#1]C(=O)[NH][CH]([NH]C([CH3])([CH3])[CH3])C(Cl)(Cl)Cl", + "[!#1]C(=O)[NH][CH](N([CH2][CH3])[CH2][CH3])C(Cl)(Cl)Cl", + "[!#1]C(=O)[NH][CH2][CH]([CH3])[CH3]", + "[!#1]C(=O)[NH][CH2][CH]=[CH2]", + "[!#1]C(=O)[NH][CH2][CH2][CH2][CH2][CH2][CH2][NH]C(=O)[!#1]", + "[!#1]C(=O)[NH][CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[NH][CH2][CH2][CH2][CH2][CH2]C(=O)[OH]", + "[!#1]C(=O)[NH][CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[NH][CH2][CH2][CH2][CH2][NH]C(=O)[!#1]", + "[!#1]C(=O)[NH][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[NH][CH2][CH2][CH2][OH]", + "[!#1]C(=O)[NH][CH2][CH2][CH2]C(=O)[OH]", + "[!#1]C(=O)[NH][CH2][CH2][CH2]N([CH3])[CH3]", + "[!#1]C(=O)[NH][CH2][CH2][CH3]", + "[!#1]C(=O)[NH][CH2][CH2][NH]C(=O)[!#1]", + "[!#1]C(=O)[NH][CH2][CH2][OH]", + "[!#1]C(=O)[NH][CH2][CH2]C(=O)[OH]", + "[!#1]C(=O)[NH][CH2][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1]C(=O)[NH][CH2][CH2]OC(=O)[!#1]", + "[!#1]C(=O)[NH][CH2][CH2]OC(=O)[CH3]", + "[!#1]C(=O)[NH][CH2][CH3]", + "[!#1]C(=O)[NH][CH2]C(=O)[OH]", + "[!#1]C(=O)[NH][CH2]C(=O)O[CH2][CH3]", + "[!#1]C(=O)[NH][CH2]C(=O)O[CH3]", + "[!#1]C(=O)[NH][CH2]OC(=O)[!#1]", + "[!#1]C(=O)[NH][CH3]", + "[!#1]C(=O)[NH][NH]C(=O)[!#1]", + "[!#1]C(=O)[NH][NH]C(=O)[CH]=[CH]C(=O)[OH]", + "[!#1]C(=O)[NH][NH]C(=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[NH][NH]C(=O)[CH2][CH2]C(=O)[OH]", + "[!#1]C(=O)[NH][NH]C(=O)[CH3]", + "[!#1]C(=O)[NH][NH]C(=O)C(F)(F)F", + "[!#1]C(=O)[NH][NH]C(=S)[NH]C(=O)[!#1]", + "[!#1]C(=O)[NH][NH]C(=S)[NH2]", + "[!#1]C(=O)[NH][NH]S(=O)(=O)[!#1]", + "[!#1]C(=O)[NH][NH2]", + "[!#1]C(=O)[NH][OH]", + "[!#1]C(=O)[NH]C([!#1])([!#1])[CH3]", + "[!#1]C(=O)[NH]C([CH2][OH])([CH2][OH])[CH2][OH]", + "[!#1]C(=O)[NH]C([CH3])([CH3])[CH3]", + "[!#1]C(=O)[NH]C(=S)[!#1]", + "[!#1]C(=O)[NH]c1[cH][cH][cH][cH][cH]1", + "[!#1]C(=O)[NH]c1[cH][cH][cH]c(Cl)[cH]1", + "[!#1]C(=O)[NH]c1[cH][cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1]C(=O)[NH]c1[cH][cH]c([cH][cH]1)S(=O)(=O)[!#1]", + "[!#1]C(=O)[NH]c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1]C(=O)[NH]c1[cH][cH]c(Cl)c(Cl)[cH]1", + "[!#1]C(=O)[NH]c1nc([CH3])[cH]c([CH3])n1", + "[!#1]C(=O)[NH]c1nc([CH3])nc(O[CH3])n1", + "[!#1]C(=O)[NH]N=[CH][CH]=[CH]c1[cH][cH][cH][cH][cH]1", + "[!#1]C(=O)[NH]N=[CH][CH]=N[NH]C(=O)[!#1]", + "[!#1]C(=O)[NH]N=[CH][CH2][CH2][CH3]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH][cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1[N+](=O)[O-]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1[OH]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1Cl", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1F", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1O[CH3]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH][nH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH]c([CH2][CH]=[CH2])c1[OH]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH]n[cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH]o1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH][cH]s1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c([!#1])[cH]c1[OH]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c([cH][cH]1)c2[cH][cH][cH][cH][cH]2", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c([cH][cH]1)N([CH3])[CH3]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c([CH3])o1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c([OH])[cH][cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c([OH])c(O[CH3])[cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c(Br)[cH][cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c(Cl)[cH]c1Cl", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c(F)[cH][cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c(O[CH3])[cH][cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c(O[CH3])[cH]c1O[CH3]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c(O[CH3])c(O[CH3])[cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c(o1)[N+](=O)[O-]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c(s1)[N+](=O)[O-]", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c2n([CH2][CH3])c3[cH][cH][cH][cH]c3c2[cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]c2O[CH2]Oc2[cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][cH]n[cH][cH]1", + "[!#1]C(=O)[NH]N=[CH]c1[cH][nH]c2[cH][cH][cH][cH]c12", + "[!#1]C(=O)[NH]N=[CH]c1[cH]c([cH][cH]c1[OH])[N+](=O)[O-]", + "[!#1]C(=O)[NH]N=[CH]c1[cH]c([CH3])[cH][cH]c1[OH]", + "[!#1]C(=O)[NH]N=[CH]c1[cH]c(Cl)[cH][cH]c1[OH]", + "[!#1]C(=O)[NH]N=[CH]c1[cH]c(Cl)[cH]c(Cl)c1O[CH3]", + "[!#1]C(=O)[NH]N=[CH]c1[cH]c2O[CH2]Oc2[cH]c1[N+](=O)[O-]", + "[!#1]C(=O)[NH]N=[CH]c1[cH]c2O[CH2]Oc2[cH]c1Br", + "[!#1]C(=O)[NH]N=[CH]c1c([OH])[cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1]C(=O)[NH]N=[CH]c1nc2[cH][cH][cH][cH]c2[nH]1", + "[!#1]C(=O)[NH]N=C([!#1])[CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[NH]N=C([!#1])[CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[NH]N=C([!#1])[CH2][CH2][CH3]", + "[!#1]C(=O)[NH]N=C([!#1])[CH2][CH3]", + "[!#1]C(=O)[NH]N=C([CH3])[CH]=[CH]c1[cH][cH][cH][cH][cH]1", + "[!#1]C(=O)[NH]N=C([CH3])[CH]1[CH2][CH2]1", + "[!#1]C(=O)[NH]N=C([CH3])[CH2][CH]([CH3])[CH3]", + "[!#1]C(=O)[NH]N=C([CH3])[CH2][CH2][CH]=[CH2]", + "[!#1]C(=O)[NH]N=C([CH3])[CH2][CH2][CH2][CH3]", + "[!#1]C(=O)[NH]N=C([CH3])[CH2][NH]C(=O)[CH3]", + "[!#1]C(=O)[NH]N=C([CH3])[CH2]C(=O)[CH3]", + "[!#1]C(=O)[NH]N=C([CH3])[CH3]", + "[!#1]C(=O)[NH]N=C([CH3])C(=N[OH])[CH3]", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH][cH][cH][cH]1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH][cH][cH]c1[OH]", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH][cH]c([NH2])[cH]1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH][cH]o1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c([cH][cH]1)c2[cH][cH][cH][cH][cH]2", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c([NH2])[cH][cH]1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c([OH])[cH][cH]1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c(Br)[cH][cH]1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c(Cl)s1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c(F)[cH][cH]1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c(O[CH3])[cH][cH]1", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH][cH]c(O[CH3])[cH]c1O[CH3]", + "[!#1]C(=O)[NH]N=C([CH3])c1[cH]c([OH])[cH][cH]c1[OH]", + "[!#1]C(=O)[NH]N=C1[CH2][CH2][CH2][CH2][CH2]1", + "[!#1]C(=O)[NH]N=C1[CH2][CH2][CH2][CH2]1", + "[!#1]C(=O)[NH]N=C1[CH2]C(=O)[CH2]C([CH3])([CH3])[CH2]1", + "[!#1]C(=O)[NH]N=C1C(=O)[NH]c2[cH][cH][cH][cH]c12", + "[!#1]C(=O)[NH]N=C1C(=O)[NH]c2[cH][cH]c([!#1])[cH]c12", + "[!#1]C(=O)[NH]N=c1c(=O)c2[cH][cH][cH][cH]c2c1=O", + "[!#1]C(=O)[NH]N=C1c2nn([!#1])nc2C(=N[NH]C(=O)[!#1])c3nn([!#1])nc13", + "[!#1]C(=O)[NH]S(=O)(=O)[!#1]", + "[!#1]C(=O)[NH2]", + "[!#1]C(=O)[OH]", + "[!#1]C(=O)C([!#1])([!#1])[CH3]", + "[!#1]C(=O)C([!#1])([!#1])[OH]", + "[!#1]C(=O)C([!#1])([!#1])C#N", + "[!#1]C(=O)C([!#1])([!#1])C(=O)[!#1]", + "[!#1]C(=O)C([CH2][CH3])([CH2][CH3])C(=O)[!#1]", + "[!#1]C(=O)C([CH3])([CH3])[CH3]", + "[!#1]C(=O)C([OH])(c1[cH][cH][cH][cH][cH]1)c2[cH][cH][cH][cH][cH]2", + "[!#1]C(=O)C([OH])(c1[cH][cH]c(Br)[cH][cH]1)c2[cH][cH]c(Br)[cH][cH]2", + "[!#1]C(=O)C(=N[NH]c1[cH][cH]c([cH][cH]1)[N+](=O)[O-])C(=O)[!#1]", + "[!#1]C(=O)C(=N[NH]c1[cH][cH]c([cH][cH]1)S(=O)(=O)[OH])C(=O)[!#1]", + "[!#1]C(=O)C(=N[OH])C(=O)O[CH2][CH3]", + "[!#1]C(=O)C(=O)[!#1]", + "[!#1]C(=O)C(Cl)(Cl)Cl", + "[!#1]C(=O)C(F)(F)C(F)(F)F", + "[!#1]C(=O)C(F)(F)F", + "[!#1]C(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F", + "[!#1]C(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F", + "[!#1]C(=O)C1([CH2][CH]2[CH2][CH]3[CH2][CH]([CH2]2)[CH2]1)[CH2]3", + "[!#1]C(=O)C1([CH2][CH]2[CH2][CH]3[CH2]1)[CH2][CH]([CH2]2)[CH2][CH2]3", + "[!#1]C(=O)c1[cH][cH][cH][cH][cH]1", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1[!#1]", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1[CH3]", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1[N+](=O)[O-]", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1[OH]", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1Br", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1C(=O)[!#1]", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1C(=O)[OH]", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1Cl", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1F", + "[!#1]C(=O)c1[cH][cH][cH][cH]c1I", + "[!#1]C(=O)c1[cH][cH][cH][cH]n1", + "[!#1]C(=O)c1[cH][cH][cH]c([!#1])[cH]1", + "[!#1]C(=O)c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1]C(=O)c1[cH][cH][cH]c([cH]1)C(=O)[!#1]", + "[!#1]C(=O)c1[cH][cH][cH]c([cH]1)S(=O)(=O)[!#1]", + "[!#1]C(=O)c1[cH][cH][cH]c([CH3])[cH]1", + "[!#1]C(=O)c1[cH][cH][cH]c(Br)[cH]1", + "[!#1]C(=O)c1[cH][cH][cH]c(Cl)[cH]1", + "[!#1]C(=O)c1[cH][cH][cH]c(F)[cH]1", + "[!#1]C(=O)c1[cH][cH][cH]c(I)[cH]1", + "[!#1]C(=O)c1[cH][cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1]C(=O)c1[cH][cH][cH]n[cH]1", + "[!#1]C(=O)c1[cH][cH][cH]o1", + "[!#1]C(=O)c1[cH][cH][cH]s1", + "[!#1]C(=O)c1[cH][cH][n+]([O-])[cH][cH]1", + "[!#1]C(=O)c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1]C(=O)c1[cH][cH]c([!#1])c([cH]1)[N+](=O)[O-]", + "[!#1]C(=O)c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1]C(=O)c1[cH][cH]c([cH][cH]1)C([CH3])([CH3])[CH3]", + "[!#1]C(=O)c1[cH][cH]c([cH][cH]1)C(=O)[!#1]", + "[!#1]C(=O)c1[cH][cH]c([cH][cH]1)c2[cH][cH][cH][cH][cH]2", + "[!#1]C(=O)c1[cH][cH]c([cH][cH]1)S(=O)(=O)[!#1]", + "[!#1]C(=O)c1[cH][cH]c([cH]c1[N+](=O)[O-])[N+](=O)[O-]", + "[!#1]C(=O)c1[cH][cH]c([cH]c1C(=O)[OH])[N+](=O)[O-]", + "[!#1]C(=O)c1[cH][cH]c([CH3])[cH][cH]1", + "[!#1]C(=O)c1[cH][cH]c([CH3])c([cH]1)S(=O)(=O)[!#1]", + "[!#1]C(=O)c1[cH][cH]c([OH])[cH][cH]1", + "[!#1]C(=O)c1[cH][cH]c(Br)[cH][cH]1", + "[!#1]C(=O)c1[cH][cH]c(Br)c([cH]1)[N+](=O)[O-]", + "[!#1]C(=O)c1[cH][cH]c(Br)o1", + "[!#1]C(=O)c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1]C(=O)c1[cH][cH]c(Cl)[cH]c1Cl", + "[!#1]C(=O)c1[cH][cH]c(Cl)c([cH]1)[N+](=O)[O-]", + "[!#1]C(=O)c1[cH][cH]c(Cl)c(Cl)[cH]1", + "[!#1]C(=O)c1[cH][cH]c(F)[cH][cH]1", + "[!#1]C(=O)c1[cH][cH]c(F)c(F)[cH]1", + "[!#1]C(=O)c1[cH][cH]c(o1)[N+](=O)[O-]", + "[!#1]C(=O)c1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1", + "[!#1]C(=O)c1[cH][cH]c2n([!#1])c([CH3])c([CH3])c2[cH]1", + "[!#1]C(=O)c1[cH][cH]n[cH][cH]1", + "[!#1]C(=O)c1[cH]c([cH][cH]c1Cl)[N+](=O)[O-]", + "[!#1]C(=O)c1[cH]c([cH]c([cH]1)[N+](=O)[O-])[N+](=O)[O-]", + "[!#1]C(=O)c1[cH]c([cH]c([cH]1)C([CH3])([CH3])[CH3])C([CH3])([CH3])[CH3]", + "[!#1]C(=O)c1[cH]c([N+](=O)[O-])c([CH3])c([cH]1)[N+](=O)[O-]", + "[!#1]C(=O)c1[cH]c(Cl)[cH][cH]c1[OH]", + "[!#1]C(=O)c1[cH]c(Cl)[cH]c(Cl)[cH]1", + "[!#1]C(=O)c1[cH]c2[cH][cH][cH][cH]c2oc1=O", + "[!#1]C(=O)c1[cH]n([!#1])nc1[!#1]", + "[!#1]C(=O)c1c([!#1])[cH]nn1[!#1]", + "[!#1]C(=O)c1c([!#1])n([!#1])c2nc3[cH][cH][cH][cH]c3nc12", + "[!#1]C(=O)c1c([cH][cH][cH]c1[N+](=O)[O-])C(=O)[OH]", + "[!#1]C(=O)c1c([cH]nn1[!#1])[N+](=O)[O-]", + "[!#1]C(=O)c1c([OH])c2[cH][cH][cH][cH]c2oc1=O", + "[!#1]C(=O)c1c(F)[cH][cH][cH]c1F", + "[!#1]C(=O)c1c(n[cH]n1[!#1])[N+](=O)[O-]", + "[!#1]C(=O)c1n[cH][cH]nc1C(=O)[OH]", + "[!#1]C(=O)c1nn([!#1])[cH]c1Br", + "[!#1]C(=O)c1sc([!#1])nc1[!#1]", + "[!#1]C(=O)c1sc2[cH][cH][cH][cH]c2c1Cl", + "[!#1]C(=O)N([CH]([CH3])[CH3])[CH]([CH3])[CH3]", + "[!#1]C(=O)N([CH2][CH2][CH2][CH2][CH3])[CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)N([CH2][CH2]C(=O)[OH])[CH2]C(=O)[OH]", + "[!#1]C(=O)N([CH2][CH3])[CH2][CH3]", + "[!#1]C(=O)N([CH3])[CH3]", + "[!#1]C(=O)n1[cH]nc2[cH][cH][cH][cH]c12", + "[!#1]C(=O)N1[CH2][CH2][CH2][CH2][CH2][CH2]1", + "[!#1]C(=O)N1[CH2][CH2][CH2][CH2][CH2]1", + "[!#1]C(=O)N1[CH2][CH2][CH2][CH2]1", + "[!#1]C(=O)N1[CH2][CH2]c2[cH][cH][cH][cH]c12", + "[!#1]C(=O)N1[CH2][CH2]O[CH2][CH2]1", + "[!#1]C(=O)n1nnc2[cH][cH][cH][cH]c12", + "[!#1]C(=O)O[CH]([CH3])[CH3]", + "[!#1]C(=O)O[CH]([CH3])C(=C(Cl)Cl)Cl", + "[!#1]C(=O)O[CH2][CH]([CH3])[CH3]", + "[!#1]C(=O)O[CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)O[CH2][CH2][CH2][CH2][CH3]", + "[!#1]C(=O)O[CH2][CH2][CH2][CH3]", + "[!#1]C(=O)O[CH2][CH2][CH2]N([CH3])[CH3]", + "[!#1]C(=O)O[CH2][CH2][CH3]", + "[!#1]C(=O)O[CH2][CH2][NH2]", + "[!#1]C(=O)O[CH2][CH2][OH]", 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"[!#1]N=[CH]c1[cH][cH]c2n([!#1])c3[cH][cH][cH][cH]c3c2[cH]1", + "[!#1]N=[CH]c1[cH][cH]c2O[CH2]Oc2[cH]1", + "[!#1]N=[CH]c1[cH][nH]c2[cH][cH][cH][cH]c12", + "[!#1]N=[CH]c1[cH]c([cH][cH]c1[OH])[N+](=O)[O-]", + "[!#1]N=[CH]c1[cH]c(Br)[cH][cH]c1[OH]", + "[!#1]N=[CH]c1[cH]c(Br)[cH]c(c1[OH])C([CH3])([CH3])[CH3]", + "[!#1]N=[CH]c1[cH]c(c([OH])c([cH]1)C([CH3])([CH3])[CH3])C([CH3])([CH3])[CH3]", + "[!#1]N=[CH]c1[cH]c(Cl)[cH]c(Cl)c1[OH]", + "[!#1]N=[CH]c1[cH]c2O[CH2]Oc2[cH]c1[N+](=O)[O-]", + "[!#1]N=[CH]c1c([CH3])[nH]n([!#1])c1=O", + "[!#1]N=[CH]c1c([OH])[cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1]N=[CH]c1c2[cH][cH][cH][cH]c2[cH]c3[cH][cH][cH][cH]c13", + "[!#1]N=[CH]c1s[cH][cH]c1[CH3]", + "[!#1]N=[CH]N([CH3])[CH3]", + "[!#1]N=[N+]([!#1])[O-]", + "[!#1]N=[N+]=[N-]", + "[!#1]N=C([CH]([!#1])[!#1])[CH]([!#1])[!#1]", + "[!#1]N=C([CH3])N([CH3])[CH3]", + "[!#1]N=C(O[CH3])c1[cH][cH]c([CH3])[cH][cH]1", + "[!#1]N=C(OC(=O)C([!#1])([!#1])[!#1])c1[cH][cH][cH][cH][cH]1", + "[!#1]N=C1[CH](C(=O)c2[cH][cH][cH][cH]c12)c3[cH][cH][cH][cH][cH]3", + "[!#1]N=c1[cH][cH]n([!#1])[cH][cH]1", + "[!#1]N=C1[CH2][CH2][CH2]c2[cH][cH][cH][cH]c2[NH]1", + "[!#1]N=C1[NH]C(=[NH])c2[cH][cH][cH][cH]c12", + "[!#1]N=C1C(=O)[NH]c2[cH][cH][cH][cH]c12", + "[!#1]N=c1s[cH]c([!#1])n1[!#1]", + "[!#1]N=c1s[cH]c(c2[cH][cH]c([!#1])[cH][cH]2)n1[!#1]", + "[!#1]N=N[!#1]", + "[!#1]N=O", + "[!#1]N1[CH]([CH3])[CH2][CH2][CH2][CH]1[CH3]", + "[!#1]N1[CH](S[CH2]C1=O)c2[cH][cH][cH][cH][cH]2", + "[!#1]n1[cH][cH][cH][cH]c1=[NH]", + "[!#1]n1[cH][cH][cH]c([CH3])c1=[NH]", + "[!#1]n1[cH][cH][cH]c1[CH]=O", + "[!#1]n1[cH][cH][cH]n1", + "[!#1]n1[cH][cH][cH]nc1=[NH]", + "[!#1]n1[cH][cH]c([CH3])n1", + "[!#1]n1[cH][cH]c(=[NH])[cH][cH]1", + "[!#1]n1[cH][cH]c(=N[CH2]c2[cH][cH][cH][cH][cH]2)[cH][cH]1", + "[!#1]n1[cH][cH]c(=O)[nH]c1=O", + "[!#1]n1[cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1]n1[cH][cH]n[cH]1", + "[!#1]n1[cH][cH]nc1[CH3]", + "[!#1]n1[cH][cH]nc1[N+](=O)[O-]", + "[!#1]n1[cH][cH]sc1=[NH]", + "[!#1]n1[cH]c(Br)[cH][cH]c1=[NH]", + "[!#1]n1[cH]n[cH]n1", + "[!#1]n1[cH]n[n+]([!#1])[cH]1", + "[!#1]n1[cH]nc([cH]1)[N+](=O)[O-]", + "[!#1]n1[cH]nc(=O)[cH]n1", + "[!#1]n1[cH]nc2[cH][cH][cH][cH]c12", + "[!#1]n1[cH]nn[cH]1", + "[!#1]N1[CH2][CH]([CH2]C1=O)c2[cH][cH][cH][cH][cH]2", + "[!#1]N1[CH2][CH]([CH3])C([OH])([CH2][CH]1[CH3])c2[cH][cH][cH][cH][cH]2", + "[!#1]N1[CH2][CH2][CH]([CH2]1)c2[cH][cH][cH][cH][cH]2", + "[!#1]N1[CH2][CH2][CH]([CH2]c2[cH][cH][cH][cH][cH]2)[CH2][CH2]1", + "[!#1]N1[CH2][CH2][CH]([CH3])[CH2][CH2]1", + "[!#1]N1[CH2][CH2][CH]=[CH][CH2]1", + "[!#1]N1[CH2][CH2][CH2][CH]1C(=O)[OH]", + "[!#1]N1[CH2][CH2][CH2][CH2][CH]1[CH2][CH3]", + "[!#1]N1[CH2][CH2][CH2][CH2][CH2][CH2]1", + "[!#1]N1[CH2][CH2][CH2][CH2][CH2]1", + "[!#1]N1[CH2][CH2][CH2][CH2]1", + "[!#1]N1[CH2][CH2][CH2]C1=O", + "[!#1]N1[CH2][CH2][CH2]c2[cH][cH][cH][cH]c12", + "[!#1]N1[CH2][CH2][CH2]c2c([!#1])c3[cH][cH][cH][cH]c3nc12", + "[!#1]N1[CH2][CH2][CH2]N([!#1])[CH2][CH2]1", + "[!#1]N1[CH2][CH2][NH][CH2][CH2]1", + "[!#1]N1[CH2][CH2]C(=[CH][CH2]1)[!#1]", + "[!#1]N1[CH2][CH2]C(=O)[CH2][CH2]1", + "[!#1]N1[CH2][CH2]C2([CH2][CH2]1)O[CH2][CH2]O2", + "[!#1]N1[CH2][CH2]c2[cH][cH][cH][cH]c12", + "[!#1]N1[CH2][CH2]c2c([CH2]1)c3[cH][cH][cH][cH]c3n2[!#1]", + "[!#1]N1[CH2][CH2]c2c1nc3[cH][cH][cH][cH]c3c2[!#1]", + "[!#1]N1[CH2][CH2]c2c1nc3[cH][cH]c([!#1])[cH]c3c2[!#1]", + "[!#1]N1[CH2][CH2]N([!#1])[CH]1c2[cH][cH]c([!#1])[cH][cH]2", + "[!#1]N1[CH2][CH2]N([!#1])[CH2][CH2]1", + "[!#1]N1[CH2][CH2]N([CH2][CH]=[CH]c2[cH][cH][cH][cH][cH]2)[CH2][CH2]1", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)[CH]2[CH2]C(=O)N(C2=O)c3[cH][cH][cH][cH][cH]3", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)[CH]2[CH2]C(=O)N(C2=O)c3[cH][cH][cH]c([!#1])[cH]3", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)[CH]2[CH2]C(=O)N(C2=O)c3[cH][cH]c([!#1])[cH][cH]3", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)C(=O)[!#1]", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH][cH][cH][cH]2", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH][cH][cH]c2[!#1]", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH][cH][cH]c2O[CH3]", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH][cH][cH]n2", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH]c([!#1])[cH][cH]2", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH]c([cH][cH]2)[N+](=O)[O-]", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH]c(Cl)[cH][cH]2", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH]c(F)[cH][cH]2", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)c2[cH][cH]c3[cH][cH][cH][cH]c3n2", + "[!#1]N1[CH2][CH2]N([CH2][CH2]1)S(=O)(=O)[!#1]", + "[!#1]N1[CH2][CH2]N([CH3])[CH2][CH2]1", + "[!#1]N1[CH2][CH2]N2[CH2][CH2][CH2][CH]2[CH2]1", + "[!#1]N1[CH2][CH2]n2c3[CH]1[CH2][CH2][CH2]c3c4[cH]c([!#1])[cH][cH]c24", + "[!#1]N1[CH2][CH2]n2c3[CH]1[CH2][CH2][CH2]c3c4[cH]c([CH3])[cH][cH]c24", + "[!#1]N1[CH2][CH2]O[CH2][CH2]1", + "[!#1]N1[CH2][CH2]O[CH2][CH2]O[CH2][CH2][NH][CH2][CH2]O[CH2][CH2]O[CH2][CH2]1", + "[!#1]N1[CH2][CH2]O[CH2][CH2]O[CH2][CH2]N([!#1])[CH2][CH2]O[CH2][CH2]O[CH2][CH2]1", + "[!#1]N1[CH2][CH2]O[CH2][CH2]O[CH2][CH2]O[CH2][CH2]O[CH2][CH2]1", + "[!#1]N1[CH2][CH2]O[CH2][CH2]O[CH2][CH2]O[CH2][CH2]O[CH2][CH2]O[CH2][CH2]1", + "[!#1]N1[CH2][CH2]SC1=[NH]", + "[!#1]N1[CH2]C([!#1])([!#1])C(=O)C([!#1])([!#1])[CH2]1", + "[!#1]N1[CH2]C(=O)[NH]c2[cH][cH][cH][cH]c12", + "[!#1]N1[CH2]C(=O)N([!#1])C(=O)[CH2]1", + "[!#1]N1[CH2]c2[cH][cH][cH][cH]c2[CH2]1", + "[!#1]N1[CH2]c2[cH][cH][cH][cH]c2C1=O", + "[!#1]n1c([CH3])[cH][cH]c1[CH3]", + "[!#1]n1c([CH3])[cH]c([CH3])nc1=O", + "[!#1]n1c([CH3])n[cH]c1[N+](=O)[O-]", + "[!#1]n1c([CH3])nc2[cH][cH][cH][cH]c12", + "[!#1]n1c(=[NH])n([!#1])c2[cH][cH][cH][cH]c12", + "[!#1]n1c(=[NH])sc2[cH][cH][cH][cH]c12", + "[!#1]N1C(=O)[CH]=[CH]C1=O", + "[!#1]N1C(=O)[CH]2[CH]([CH]3[CH]=[CH][CH]2[CH]4[CH]3C(=O)N([!#1])C4=O)C1=O", + "[!#1]N1C(=O)[CH]2[CH]([CH]3[CH]=[CH][CH]2[CH]4[CH2][CH]43)C1=O", + "[!#1]N1C(=O)[CH]2[CH]([CH]3c4[cH][cH][cH][cH]c4[CH]2c5[cH][cH][cH][cH]c35)C1=O", + "[!#1]N1C(=O)[CH]2[CH]3[CH2][CH]([CH]=[CH]3)[CH]2C1=O", + "[!#1]N1C(=O)[CH]2[CH]3OC([!#1])([CH]=[CH]3)[CH]2C1=O", + "[!#1]N1C(=O)[CH2][CH2]C1=O", + "[!#1]N1C(=O)[CH2][NH][CH2]C1=O", + "[!#1]N1C(=O)[CH2]SC1=S", + "[!#1]N1C(=O)[NH]C2([CH2][CH2][CH2][CH2][CH2]2)C1=O", + "[!#1]N1C(=O)[NH]C2([CH2][CH2][CH2][CH2]2)C1=O", + "[!#1]N1C(=O)C([!#1])([OH])c2[cH][cH][cH][cH]c12", + "[!#1]N1C(=O)C(=[CH]c2[cH][cH][cH][cH][cH]2)SC1=S", + "[!#1]N1C(=O)C(=[CH]c2[cH][cH]c(Cl)[cH][cH]2)SC1=S", + "[!#1]N1C(=O)C(=[CH]c2[cH][cH]c(F)[cH][cH]2)SC1=S", + "[!#1]N1C(=O)C(=[CH]c2[cH][cH]c(O[CH3])[cH][cH]2)SC1=S", + "[!#1]N1C(=O)C(=C2C(=O)[NH]c3[cH][cH][cH][cH]c23)SC1=S", + "[!#1]N1C(=O)C(=C2SC(=S)N([!#1])C2=O)SC1=S", + "[!#1]N1C(=O)C(=C2S(c3[cH][cH][cH][cH]c3N2[!#1])SC1=S)", # [!#1]N1C(=O)C(=C2Sc3[cH][cH][cH][cH]c3N2[!#1])SC1=S + "[!#1]N1C(=O)C(=O)c2[cH][cH][cH][cH]c12", + "[!#1]N1C(=O)C(=O)c2[cH]c([!#1])[cH][cH]c12", + "[!#1]N1C(=O)c2[cH][cH][cH][cH]c2C1=O", + "[!#1]N1C(=O)c2[cH][cH][cH]c3[cH][cH][cH]c(C1=O)c23", + "[!#1]N1C(=O)c2[cH][cH][cH]c3c([!#1])[cH][cH]c(C1=O)c23", + "[!#1]N1C(=O)c2[cH][cH][cH]c3c([!#1])[cH][cH]c1c23", + "[!#1]N1C(=O)c2[cH][cH][cH]c3c([cH][cH]c(C1=O)c23)N4[CH2][CH2]O[CH2][CH2]4", + "[!#1]N1C(=O)c2[cH][cH]c([!#1])[cH]c2C1=O", + "[!#1]N1C(=O)c2[cH][cH]c([cH]c2C1=O)[N+](=O)[O-]", + "[!#1]N1C(=O)c2[cH][cH]c([cH]c2C1=O)C(=O)[OH]", + "[!#1]N1C(=O)c2[cH][cH]c([cH]c2C1=O)c3[cH][cH]c4C(=O)N([!#1])C(=O)c4[cH]3", + "[!#1]N1C(=O)c2[cH][cH]c(Br)[cH]c2C1=O", + "[!#1]n1c(=O)c2[cH]c3c(=O)n([!#1])c(=O)c3[cH]c2c1=O", + "[!#1]N1C(=O)N([!#1])C(=O)C([!#1])([!#1])C1=O", + "[!#1]n1c(=O)n([!#1])c(=O)n([!#1])c1=O", + "[!#1]n1c(=O)oc2[cH][cH][cH][cH]c12", + "[!#1]n1c(=O)oc2[cH]c(Br)[cH][cH]c12", + "[!#1]n1c(=O)oc2[cH]c(Cl)[cH][cH]c12", + "[!#1]n1c(=S)n([!#1])c2[cH][cH][cH][cH]c12", + "[!#1]n1c(=S)oc2[cH][cH][cH][cH]c12", + "[!#1]n1c(=S)sc2[cH][cH][cH][cH]c12", + "[!#1]N1c2[cH][cH][cH][cH]c2[CH]=[CH]c3[cH][cH][cH][cH]c13", + "[!#1]N1c2[cH][cH][cH][cH]c2[CH]=[CH]c3[cH][cH]c([!#1])[cH]c13", + "[!#1]N1c2[cH][cH][cH][cH]c2[CH2][CH2]c3[cH][cH][cH][cH]c13", + "[!#1]N1c2[cH][cH][cH][cH]c2[CH2][CH2]c3[cH][cH]c([!#1])[cH]c13", + "[!#1]N1c2[cH][cH][cH][cH]c2[CH2][CH2]c3[cH][cH]c([NH]C(=O)[!#1])[cH]c13", + "[!#1]N1c2[cH][cH][cH][cH]c2C([CH3])([CH3])C1([!#1])[!#1]", + "[!#1]n1c2[cH][cH][cH][cH]c2c(=O)c3[cH][cH][cH][cH]c13", + "[!#1]n1c2[cH][cH][cH][cH]c2c3[cH][cH][cH][cH]c13", + "[!#1]n1c2[cH][cH][cH][cH]c2c3nc4[cH][cH]c([cH]c4[cH]c13)[N+](=O)[O-]", + "[!#1]N1c2[cH][cH][cH][cH]c2Oc3nnc(Cl)[cH]c13", + "[!#1]N1c2[cH][cH][cH][cH]c2SC1([!#1])[!#1]", + "[!#1]N1c2[cH][cH][cH][cH]c2S(c3[cH][cH][cH][cH]c13)", # [!#1]N1c2[cH][cH][cH][cH]c2Sc3[cH][cH][cH][cH]c13 + "[!#1]N1c2[cH][cH][cH][cH]c2S(c3[cH][cH]c([!#1])[cH]c13)", # [!#1]N1c2[cH][cH][cH][cH]c2Sc3[cH][cH]c([!#1])[cH]c13 + "[!#1]N1c2[cH][cH][cH][cH]c2S(c3[cH][cH]c([cH]c13)C(F)(F)F)", # [!#1]N1c2[cH][cH][cH][cH]c2Sc3[cH][cH]c([cH]c13)C(F)(F)F + "[!#1]N1c2[cH][cH][cH][cH]c2S(c3[cH][cH]c([NH]C(=O)[!#1])[cH]c13)", # [!#1]N1c2[cH][cH][cH][cH]c2Sc3[cH][cH]c([NH]C(=O)[!#1])[cH]c13 + "[!#1]n1c2[cH][cH]c(Br)[cH]c2c3[cH]c(Br)[cH][cH]c13", + "[!#1]n1c2[cH][cH]c(Cl)[cH]c2c3[cH]c(Cl)[cH][cH]c13", + "[!#1]n1c2[CH2][CH2][CH2][CH2]c2sc1=[NH]", + "[!#1]n1c2[CH2][CH2][CH2]c2c(=[NH])c3[cH][cH][cH][cH]c13", + "[!#1]n1c2[CH2][CH2][CH2]c2c3[cH][cH][cH][cH]c13", + "[!#1]n1c-2c([CH2][CH2]c3c2[cH]nn3c4[cH][cH][cH][cH][cH]4)c5[cH][cH][cH][cH]c15", + "[!#1]n1c2C(=O)[CH2][CH2][CH2]c2c3[cH]c([CH3])[cH][cH]c13", + "[!#1]n1c2c(n([!#1])c3[cH][cH][cH][cH]c23)c4[cH][cH][cH][cH]c14", + "[!#1]n1n[cH][n+]2nc([CH3])[cH]c([OH])c12", + "[!#1]N1N=C([CH2][CH](C1=O)c2[cH][nH]c3[cH][cH][cH][cH]c23)c4[cH][cH][cH][cH][cH]4", + "[!#1]N1N=C([CH2][CH](C1=O)c2[cH]n([!#1])c3[cH][cH][cH][cH]c23)c4[cH][cH][cH][cH][cH]4", + "[!#1]N1N=C2[CH]([CH2][CH2]c3[cH][cH]c([!#1])[cH]c23)[CH]1c4[cH][cH]c([!#1])[cH][cH]4", + "[!#1]N1N=C2[CH]([CH2][CH2]c3[cH]c([!#1])[cH][cH]c23)[CH]1c4[cH][cH]c([!#1])[cH][cH]4", + "[!#1]n1nc([CH3])[cH]c1[CH3]", + "[!#1]n1nc([CH3])c(Br)c1[CH3]", + "[!#1]n1nc(c2[cH][cH][cH][cH][cH]2)c3[cH][cH][cH]c3c1c4[cH][cH][cH][cH][cH]4", + "[!#1]n1nc(nc1c2[cH][cH][cH][cH][cH]2)c3[cH][cH][cH][cH][cH]3", + "[!#1]n1nc2[cH][cH][cH][cH]c2n1", + "[!#1]n1nc2C(=N[NH][CH3])c3nn([!#1])nc3C(=N[NH][CH3])c2n1", + "[!#1]n1nc2C(=N[OH])c3nn([!#1])nc3C(=N[OH])c2n1", + "[!#1]n1nc2C(=NN=C([CH3])[CH3])c3nn([!#1])nc3C(=NN=C([CH3])[CH3])c2n1", + "[!#1]n1nc2C(=NOC(=O)[CH3])c3nn([!#1])nc3C(=NOC(=O)[CH3])c2n1", + "[!#1]n1nnc2[cH][cH][cH][cH]c12", + "[!#1]n1nnc2c(=O)oc3[cH][cH][cH][cH]c3c12", + "[!#1]n1nnnc1C2([!#1])[CH2][CH2][CH2][CH2][CH2]2", + "[!#1]n1nnnc1C2([!#1])[CH2][CH2][CH2][CH2]2", + "[!#1]n1nnnc1c2[cH][cH][cH][cH][cH]2", + "[!#1]O[!#1]", + "[!#1]O[CH]([!#1])[!#1]", + "[!#1]O[CH]([CH]([!#1])[CH2][CH]1[CH2][CH2]N([!#1])[CH2][CH]1[CH]([!#1])[!#1])c2[cH][cH]nc3[cH][cH][cH][cH]c23", + "[!#1]O[CH]([CH3])[CH3]", + "[!#1]O[CH]([CH3])C([!#1])([!#1])Cl", + "[!#1]O[CH]([CH3])C(=O)[NH][NH2]", + "[!#1]O[CH]([CH3])C(=O)[NH]N=[CH][!#1]", + "[!#1]O[CH]([CH3])C(=O)[NH]N=[CH]c1[cH][cH][cH][cH][cH]1", + "[!#1]O[CH]([CH3])C(=O)[NH]N=[CH]c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1]O[CH]([CH3])C(=O)[NH]N=[CH]c1[cH]c([cH][cH]c1[OH])[N+](=O)[O-]", + "[!#1]O[CH]([CH3])C(=O)[OH]", + "[!#1]O[CH]([NH]C(=O)[!#1])C(Br)(Br)Br", + "[!#1]O[CH]([NH]C(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1]O[CH](C(F)(F)F)C(F)(F)F", + "[!#1]O[CH](F)F", + "[!#1]O[CH]1[CH2][CH]([CH3])[CH2][CH2][CH]1[CH]([CH3])[CH3]", + "[!#1]O[CH]1[CH2][CH2][CH]([CH2][CH2]1)C([CH3])([CH3])[CH3]", + "[!#1]O[CH2][CH]([!#1])[!#1]", + "[!#1]O[CH2][CH]([CH3])[CH3]", + "[!#1]O[CH2][CH]([OH])[CH2][NH][CH]([CH3])[CH3]", + "[!#1]O[CH2][CH]([OH])[CH2][NH]C([CH3])([CH3])[CH2]C([CH3])([CH3])[CH3]", + "[!#1]O[CH2][CH]([OH])[CH2][NH]C([CH3])([CH3])[CH3]", + "[!#1]O[CH2][CH]([OH])[CH2][NH]S(=O)(=O)[OH]", + "[!#1]O[CH2][CH]([OH])[CH2]N([!#1])[CH2][CH3]", + "[!#1]O[CH2][CH]([OH])[CH2]N([!#1])[CH3]", + "[!#1]O[CH2][CH]([OH])[CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1]O[CH2][CH]([OH])[CH2]N([CH2][CH3])S(=O)(=O)[OH]", + "[!#1]O[CH2][CH]([OH])[CH2]N([CH3])[CH2][CH]([OH])[CH2][NH]S(=O)(=O)[OH]", + "[!#1]O[CH2][CH]([OH])[CH2]N([CH3])S(=O)(=O)[OH]", + "[!#1]O[CH2][CH]=[CH2]", + "[!#1]O[CH2][CH]1O[CH]([!#1])[CH](O[!#1])[CH]1O[!#1]", + "[!#1]O[CH2][CH2][CH]([CH3])[CH3]", + "[!#1]O[CH2][CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1]O[CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1]O[CH2][CH2][CH2][CH2][CH3]", + "[!#1]O[CH2][CH2][CH2][CH3]", + "[!#1]O[CH2][CH2][CH2]C(=O)[!#1]", + "[!#1]O[CH2][CH2][CH3]", + "[!#1]O[CH2][CH2][NH]C(=O)[!#1]", + "[!#1]O[CH2][CH2][NH2]", + "[!#1]O[CH2][CH2][OH]", + "[!#1]O[CH2][CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1]O[CH2][CH2]Cl", + "[!#1]O[CH2][CH2]F", + "[!#1]O[CH2][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1]O[CH2][CH2]O[!#1]", + "[!#1]O[CH2][CH2]OC(=O)[!#1]", + "[!#1]O[CH2][CH2]S(=O)(=O)[!#1]", + "[!#1]O[CH2][CH3]", + "[!#1]O[CH2]C#[CH]", + "[!#1]O[CH2]C([!#1])([!#1])Cl", + "[!#1]O[CH2]C(=O)[!#1]", + "[!#1]O[CH2]C(=O)[CH3]", + "[!#1]O[CH2]C(=O)[NH][CH]([!#1])[CH3]", + "[!#1]O[CH2]C(=O)[NH][CH]([CH2][CH2]S[CH3])C(=O)O[CH3]", + "[!#1]O[CH2]C(=O)[NH][CH2][CH2]N([CH3])[CH3]", + "[!#1]O[CH2]C(=O)[NH][NH]C(=O)[!#1]", + "[!#1]O[CH2]C(=O)[NH][NH]C(=O)[CH2][CH2][CH2][CH2][CH3]", + "[!#1]O[CH2]C(=O)[NH][NH2]", + "[!#1]O[CH2]C(=O)[NH]C(=O)O[!#1]", + "[!#1]O[CH2]C(=O)[NH]N=[CH][!#1]", + "[!#1]O[CH2]C(=O)[NH]N=[CH][CH]([!#1])[!#1]", + "[!#1]O[CH2]C(=O)[NH]N=[CH][CH]=[CH][!#1]", + "[!#1]O[CH2]C(=O)[NH]N=[CH][CH]=[CH]c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1[!#1]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1[OH]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1Cl", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH][cH]c1O[CH3]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH]c([!#1])[cH]1", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c([!#1])[cH][cH]1", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c([!#1])[cH]c1[OH]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c([CH3])o1", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c([OH])[cH][cH]1", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c([OH])c([cH]1)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c(Cl)c([cH]1)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c(O[CH3])c([cH]1)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH][cH]c(s1)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH]c([cH][cH]c1[OH])[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH]c(I)[cH]c([!#1])c1[OH]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH]c(N=Nc2[cH][cH][cH][cH][cH]2)[cH][cH]c1[OH]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH]c2[cH][cH][cH][cH]c2nc1Cl", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1[cH]c2O[CH2]Oc2[cH]c1[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1c([OH])[cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1c(Cl)[cH][cH][cH]c1Cl", + "[!#1]O[CH2]C(=O)[NH]N=[CH]c1c(O[CH3])[cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1]O[CH2]C(=O)[NH]N=C([!#1])[CH3]", + "[!#1]O[CH2]C(=O)[NH]N=C([CH3])[CH]([!#1])[!#1]", + "[!#1]O[CH2]C(=O)[NH]N=C([CH3])[CH]=[CH][!#1]", + "[!#1]O[CH2]C(=O)[NH]N=C([CH3])[CH]=[CH]c1[cH][cH][cH]o1", + "[!#1]O[CH2]C(=O)[NH]N=C([CH3])c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=C([CH3])c1[cH][cH][cH]s1", + "[!#1]O[CH2]C(=O)[NH]N=C([CH3])c1[cH][cH]c(Br)s1", + "[!#1]O[CH2]C(=O)[NH]N=C(C(=O)[!#1])c1[cH]c(Br)[cH][cH]c1N([!#1])[CH3]", + "[!#1]O[CH2]C(=O)[NH]N=C1[CH2][CH2][CH2][CH2][CH2]1", + "[!#1]O[CH2]C(=O)[NH]N=C1C(=O)[NH]c2[cH][cH][cH][cH]c12", + "[!#1]O[CH2]C(=O)[NH]N=C1C(=O)[NH]c2[cH][cH]c([!#1])[cH]c12", + "[!#1]O[CH2]C(=O)[NH]N=C1C(=O)[NH]c2[cH][cH]c([cH]c12)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)[NH]N=C1C(=O)N([!#1])c2[cH][cH]c([!#1])[cH]c12", + "[!#1]O[CH2]C(=O)[NH]N=C1C(=O)N([CH3])c2[cH][cH]c(Br)[cH]c12", + "[!#1]O[CH2]C(=O)[NH2]", + "[!#1]O[CH2]C(=O)[OH]", + "[!#1]O[CH2]C(=O)c1[cH][cH][cH][cH][cH]1", + "[!#1]O[CH2]C(=O)c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1]O[CH2]C(=O)c1[cH][cH]c(Br)[cH][cH]1", + "[!#1]O[CH2]C(=O)c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1]O[CH2]C(=O)c1[cH][cH]c(O[!#1])[cH][cH]1", + "[!#1]O[CH2]C(=O)N([!#1])[CH2][CH3]", + "[!#1]O[CH2]C(=O)N([!#1])[CH3]", + "[!#1]O[CH2]C(=O)N([CH2][CH3])[CH2][CH3]", + "[!#1]O[CH2]C(=O)O[!#1]", + "[!#1]O[CH2]C(=O)O[CH2]C(=O)[!#1]", + "[!#1]O[CH2]C(=O)O[CH3]", + "[!#1]O[CH2]C(=O)ON=[CH]c1[cH][cH]c(Br)[cH][cH]1", + "[!#1]O[CH2]C(=O)ON=C([CH3])C([CH3])([CH3])[CH3]", + "[!#1]O[CH2]C(F)(F)F", + "[!#1]O[CH2]c1[cH][cH][cH][cH][cH]1", + "[!#1]O[CH3]", + "[!#1]OC([!#1])([!#1])C(=O)[!#1]", + "[!#1]OC([!#1])([!#1])c1[cH][cH][cH][cH]c1C(=O)[!#1]", + "[!#1]OC([!#1])([!#1])c1[cH][cH][cH][cH]c1C(=O)C([!#1])([!#1])c2[cH][cH][cH][cH][cH]2", + "[!#1]OC([!#1])([!#1])c1[cH]c([CH3])[nH]c(=O)c1C(=O)[!#1]", + "[!#1]OC([CH3])([CH3])[CH3]", + "[!#1]OC(=O)[!#1]", + "[!#1]OC(=O)[CH]([CH3])[NH]C(=O)OC([CH3])([CH3])[CH3]", + "[!#1]OC(=O)[CH]=[CH][!#1]", + "[!#1]OC(=O)[CH]=[CH]c1[cH][cH][cH][cH][cH]1", + "[!#1]OC(=O)[CH2][CH2][CH2]C(=O)O[!#1]", + "[!#1]OC(=O)[CH2][CH2][CH3]", + "[!#1]OC(=O)[CH2][CH2]C(=O)O[CH3]", + "[!#1]OC(=O)[CH2][CH3]", + "[!#1]OC(=O)[CH2]C(=O)[CH3]", + "[!#1]OC(=O)[CH3]", + "[!#1]OC(=O)[NH][CH3]", + "[!#1]OC(=O)[NH]C(=O)[CH2][CH2]Br", + "[!#1]OC(=O)[NH2]", + "[!#1]OC(=O)C(=[CH2])[CH3]", + "[!#1]OC(=O)C(F)(F)F", + "[!#1]OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F", + "[!#1]OC(=O)O[CH3]", + "[!#1]OC(C(=O)[!#1])(c1[cH][cH][cH][cH][cH]1)c2[cH][cH][cH][cH][cH]2", + "[!#1]OC(F)(F)[CH](F)Cl", + "[!#1]OC(F)(F)[CH](F)F", + "[!#1]OC1([CH2][CH2][CH2][CH2][CH2]1)C([!#1])([!#1])[!#1]", + "[!#1]Oc1[cH][cH][cH][cH][cH]1", + "[!#1]Oc1[cH][cH][cH][cH]c1[!#1]", + "[!#1]Oc1[cH][cH][cH][cH]c1[N+](=O)[O-]", + "[!#1]Oc1[cH][cH][cH][cH]c1[NH]C(=O)[!#1]", + "[!#1]Oc1[cH][cH][cH][cH]c1[OH]", + "[!#1]Oc1[cH][cH][cH][cH]c1C(=O)[!#1]", + "[!#1]Oc1[cH][cH][cH][cH]c1F", + "[!#1]Oc1[cH][cH][cH][cH]c1N([!#1])C(=O)[CH]([!#1])[CH2]C(=O)[!#1]", + "[!#1]Oc1[cH][cH][cH][cH]c1O[!#1]", + "[!#1]Oc1[cH][cH][cH]c([!#1])[cH]1", + "[!#1]Oc1[cH][cH][cH]c([CH]=N[!#1])c1[OH]", + "[!#1]Oc1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1]Oc1[cH][cH][cH]c([cH]1)C(=O)[!#1]", + "[!#1]Oc1[cH][cH][cH]c([CH3])[cH]1", + "[!#1]Oc1[cH][cH][cH]c2[cH][cH][cH][cH]c12", + "[!#1]Oc1[cH][cH][cH]c2[cH][cH][cH]nc12", + "[!#1]Oc1[cH][cH][cH]nc1[!#1]", + "[!#1]Oc1[cH][cH]c([!#1])[cH][cH]1", + "[!#1]Oc1[cH][cH]c([!#1])[cH]c1[!#1]", + "[!#1]Oc1[cH][cH]c([!#1])[cH]c1Br", + "[!#1]Oc1[cH][cH]c([!#1])[cH]c1O[!#1]", + "[!#1]Oc1[cH][cH]c([!#1])c([cH]1)[N+](=O)[O-]", + "[!#1]Oc1[cH][cH]c([cH][cH]1)[CH]([!#1])[!#1]", + "[!#1]Oc1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1]Oc1[cH][cH]c([cH][cH]1)C([CH3])([CH3])[CH3]", + "[!#1]Oc1[cH][cH]c([cH][cH]1)C([CH3])([CH3])c2[cH][cH]c([!#1])[cH][cH]2", + "[!#1]Oc1[cH][cH]c([cH][cH]1)C([CH3])([CH3])c2[cH][cH]c(O[!#1])[cH][cH]2", + "[!#1]Oc1[cH][cH]c([cH][cH]1)C(=O)[!#1]", + "[!#1]Oc1[cH][cH]c([cH][cH]1)C(=O)[OH]", + "[!#1]Oc1[cH][cH]c([cH][cH]1)C(c2[cH][cH][cH][cH]c2[!#1])(c3[cH][cH][cH][cH]c3[!#1])c4[cH][cH]c(O[!#1])[cH][cH]4", + "[!#1]Oc1[cH][cH]c([cH][cH]1)C(O[!#1])(c2[cH][cH][cH][cH][cH]2)c3[cH][cH]c([!#1])[cH][cH]3", + "[!#1]Oc1[cH][cH]c([cH][cH]1)N([!#1])[CH2]c2[cH][cH]c(Br)[cH][cH]2", + "[!#1]Oc1[cH][cH]c([cH][cH]1)N([!#1])[CH2]c2[cH][cH]c(F)[cH][cH]2", + "[!#1]Oc1[cH][cH]c([cH][cH]1)N([!#1])C(=O)[CH]([!#1])[CH2]C(=O)[!#1]", + "[!#1]Oc1[cH][cH]c([cH][cH]1)N([!#1])C(=O)[CH]([CH2]C(=O)[!#1])S[CH2]C(=O)[!#1]", + "[!#1]Oc1[cH][cH]c([cH][cH]1)S(=O)(=O)[!#1]", + "[!#1]Oc1[cH][cH]c([cH][cH]1)S(=O)(=O)c2[cH][cH]c([!#1])[cH][cH]2", + "[!#1]Oc1[cH][cH]c([CH]=N[!#1])[cH][cH]1", + "[!#1]Oc1[cH][cH]c([CH]=N[!#1])[cH]c1[OH]", + "[!#1]Oc1[cH][cH]c([CH]=N[!#1])[cH]c1O[!#1]", + "[!#1]Oc1[cH][cH]c([CH]=N[!#1])c(O[!#1])[cH]1", + "[!#1]Oc1[cH][cH]c([CH]=O)[cH][cH]1", + "[!#1]Oc1[cH][cH]c([cH]c1O[!#1])[CH]([!#1])[!#1]", + "[!#1]Oc1[cH][cH]c([cH]c1O[!#1])C(=O)[!#1]", + "[!#1]Oc1[cH][cH]c([CH2][CH2]N([!#1])[CH3])[cH]c1O[!#1]", + "[!#1]Oc1[cH][cH]c([CH2]C(=O)[!#1])[cH][cH]1", + "[!#1]Oc1[cH][cH]c([CH2]C(=O)[!#1])[cH]c1O[!#1]", + "[!#1]Oc1[cH][cH]c([CH3])[cH][cH]1", + "[!#1]Oc1[cH][cH]c([CH3])[cH]c1[CH3]", + "[!#1]Oc1[cH][cH]c([CH3])[cH]c1[N+](=O)[O-]", + "[!#1]Oc1[cH][cH]c([CH3])c([CH3])[cH]1", + "[!#1]Oc1[cH][cH]c([NH]C(=O)[!#1])[cH]c1Cl", + "[!#1]Oc1[cH][cH]c([NH2])[cH][cH]1", + "[!#1]Oc1[cH][cH]c([OH])[cH][cH]1", + "[!#1]Oc1[cH][cH]c(Br)[cH][cH]1", + "[!#1]Oc1[cH][cH]c(C(=O)[OH])c([cH]1)C(=O)[OH]", + "[!#1]Oc1[cH][cH]c(Cl)[cH][cH]1", + "[!#1]Oc1[cH][cH]c(Cl)[cH]c1Cl", + "[!#1]Oc1[cH][cH]c(O[!#1])[cH][cH]1", + "[!#1]Oc1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1", + "[!#1]Oc1[cH][cH]c2[cH][cH][cH][cH]c2c1[CH2]c3c(O[!#1])[cH][cH]c4[cH][cH][cH][cH]c34", + "[!#1]Oc1[cH][cH]c2[cH][cH][cH][cH]c2c1Br", + "[!#1]Oc1[cH][cH]c2c([CH3])[cH]c(=O)oc2[cH]1", + "[!#1]Oc1[cH][cH]c2c(=O)c([!#1])[cH]oc2[cH]1", + "[!#1]Oc1[cH][cH]c2c(=O)c([!#1])c([CH3])oc2[cH]1", + "[!#1]Oc1[cH][cH]c2C(=O)OC(=O)c2[cH]1", + "[!#1]Oc1[cH]c([cH][cH]c1[!#1])[CH]([!#1])[!#1]", + "[!#1]Oc1[cH]c([cH][cH]c1[OH])[CH]([!#1])[!#1]", + "[!#1]Oc1[cH]c([CH]=N[!#1])[cH][cH]c1[OH]", + "[!#1]Oc1[cH]c([cH]c(O[!#1])c1O[!#1])C(=O)[!#1]", + "[!#1]Oc1[cH]c([CH3])[cH]c(O[!#1])[cH]1", + "[!#1]Oc1[cH]c(Br)[cH]c([CH]=N[!#1])c1[OH]", + "[!#1]Oc1c([!#1])[cH][cH][cH]c1[CH]([!#1])[!#1]", + "[!#1]Oc1c([CH3])[cH]c(Br)[cH]c1[CH3]", + "[!#1]Oc1c(Br)[cH]c(Br)c2[cH][cH][cH]nc12", + "[!#1]Oc1c(Cl)[cH]c(Cl)[cH]c1C(=O)[!#1]", + "[!#1]Oc1c(F)c(F)c([!#1])c(F)c1F", + "[!#1]OP(=O)([OH])O[!#1]", + "[!#1]OP(=O)(O[!#1])O[!#1]", + "[!#1]OS(=O)(=O)[!#1]", + "[!#1]OS(=O)(=O)[CH2][CH2]S(=O)(=O)[!#1]", + "[!#1]OS(=O)(=O)[CH2][CH2]S[!#1]", + "[!#1]OS(=O)(=O)[CH3]", + "[!#1]OS(=O)(=O)[OH]", + "[!#1]P(=O)([OH])O[CH2][CH3]", + "[!#1]P(=O)(O[CH3])O[CH3]", + "[!#1]P1(=O)O[CH2][CH2][CH2]O1", + "[!#1]S(=O)(=O)[!#1]", + "[!#1]S(=O)(=O)[CH]1[CH2][CH2]S(=O)(=O)[CH2]1", + "[!#1]S(=O)(=O)[CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1]S(=O)(=O)[CH2][CH2][OH]", + "[!#1]S(=O)(=O)[CH2][CH2]C(=O)[CH3]", + "[!#1]S(=O)(=O)[CH2][CH2]C(=O)[OH]", + "[!#1]S(=O)(=O)[CH2][CH2]C(=O)O[CH2][CH3]", + "[!#1]S(=O)(=O)[CH2][CH2]C(=O)O[CH3]", + "[!#1]S(=O)(=O)[CH2][CH3]", + "[!#1]S(=O)(=O)[CH2]Br", + "[!#1]S(=O)(=O)[CH2]C(=N[NH]C(=S)[NH2])[CH3]", + "[!#1]S(=O)(=O)[CH2]C(=O)[CH3]", + "[!#1]S(=O)(=O)[CH2]C(=O)[NH2]", + "[!#1]S(=O)(=O)[CH2]C(=O)[OH]", + "[!#1]S(=O)(=O)[CH2]OC(=O)[CH3]", + "[!#1]S(=O)(=O)[CH3]", + "[!#1]S(=O)(=O)[NH][CH]([CH]([CH3])[CH3])C(=O)[OH]", + "[!#1]S(=O)(=O)[NH][CH]([CH2][CH2][CH3])C(=O)[OH]", + "[!#1]S(=O)(=O)[NH][CH]([CH3])[CH3]", + "[!#1]S(=O)(=O)[NH][CH2][CH2][CH2][CH2][CH2][CH3]", + "[!#1]S(=O)(=O)[NH][CH2][CH2][CH2][CH2][CH2]C(=O)[OH]", + "[!#1]S(=O)(=O)[NH][CH2][CH2][CH2][CH3]", + "[!#1]S(=O)(=O)[NH][CH2][CH2][CH2][OH]", + "[!#1]S(=O)(=O)[NH][CH2][CH2][CH2]C(=O)[OH]", + "[!#1]S(=O)(=O)[NH][CH2][CH2][OH]", + "[!#1]S(=O)(=O)[NH][CH2][CH2]C(=O)[OH]", + "[!#1]S(=O)(=O)[NH][CH2][CH2]OC(=O)[NH][CH2][CH2][CH2][CH3]", + "[!#1]S(=O)(=O)[NH][CH2]C(=O)[OH]", + "[!#1]S(=O)(=O)[NH][CH2]C(=O)O[CH2][CH3]", + "[!#1]S(=O)(=O)[NH][CH3]", + "[!#1]S(=O)(=O)[NH]C([CH3])([CH3])[CH3]", + "[!#1]S(=O)(=O)[NH]C(=O)[CH3]", + "[!#1]S(=O)(=O)[NH]C(=O)[NH2]", + "[!#1]S(=O)(=O)[NH]C(=O)O[CH2][CH2]N([CH2][CH3])[CH2][CH3]", + "[!#1]S(=O)(=O)[NH2]", + "[!#1]S(=O)(=O)[OH]", + "[!#1]S(=O)(=O)C([CH3])([CH3])[CH2]C(=O)[CH3]", + "[!#1]S(=O)(=O)C([CH3])([CH3])[CH3]", + "[!#1]S(=O)(=O)C(F)(F)F", + "[!#1]S(=O)(=O)c1[cH][cH][cH][cH][cH]1", + "[!#1]S(=O)(=O)c1[cH][cH][cH][cH]c1[N+](=O)[O-]", + "[!#1]S(=O)(=O)c1[cH][cH][cH][cH]c1Cl", + "[!#1]S(=O)(=O)c1[cH][cH][cH]c([cH]1)[N+](=O)[O-]", + "[!#1]S(=O)(=O)c1[cH][cH][cH]c([cH]1)C(F)(F)F", + "[!#1]S(=O)(=O)c1[cH][cH][cH]c([cH]1)S(=O)(=O)c2[cH][cH]c(Cl)[cH][cH]2", + "[!#1]S(=O)(=O)c1[cH][cH][cH]c([cH]1)S(=O)(=O)c2[cH][cH]c(Cl)c(Cl)[cH]2", + "[!#1]S(=O)(=O)c1[cH][cH][cH]c2[cH][cH][cH]nc12", + "[!#1]S(=O)(=O)c1[cH][cH][cH]c2nsnc12", + "[!#1]S(=O)(=O)c1[cH][cH]c([cH][cH]1)[CH]2[CH2][CH2][CH2][CH2][CH2]2", + "[!#1]S(=O)(=O)c1[cH][cH]c([cH][cH]1)[N+](=O)[O-]", + "[!#1]S(=O)(=O)c1[cH][cH]c([cH][cH]1)C([CH3])([CH3])[CH3]", + "[!#1]S(=O)(=O)c1[cH][cH]c([cH][cH]1)C(=O)[OH]", + "[!#1]S(=O)(=O)c1[cH][cH]c([CH3])[cH][cH]1", + "[!#1]S(=O)(=O)c1[cH][cH]c([CH3])c([cH]1)[N+](=O)[O-]", + "[!#1]S(=O)(=O)c1[cH][cH]c(Br)[cH][cH]1", + "[!#1]S(=O)(=O)c1[cH][cH]c(Cl)[cH][cH]1", + "[!#1]S(=O)(=O)c1[cH][cH]c(Cl)c([cH]1)[N+](=O)[O-]", + "[!#1]S(=O)(=O)c1[cH][cH]c(Cl)c(Cl)[cH]1", + "[!#1]S(=O)(=O)c1[cH][cH]c(S(c2[cH][cH]c([cH][cH]2)S(=O)(=O)[!#1]))[cH][cH]1", # [!#1]S(=O)(=O)c1[cH][cH]c(Sc2[cH][cH]c([cH][cH]2)S(=O)(=O)[!#1])[cH][cH]1 + "[!#1]S(=O)(=O)c1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1", + "[!#1]S(=O)(=O)c1c([cH]c([cH]c1[CH]([CH3])[CH3])[CH]([CH3])[CH3])[CH]([CH3])[CH3]", + "[!#1]S(=O)(=O)c1c([CH3])[cH]c([CH3])[cH]c1[CH3]", + "[!#1]S(=O)(=O)N([CH2][CH]([CH3])[CH3])[CH2][CH]([CH3])[CH3]", + "[!#1]S(=O)(=O)N([CH2][CH2][CH2][CH3])[CH2][CH2]C(=O)[NH2]", + "[!#1]S(=O)(=O)N([CH2][CH2][CH3])[CH2][CH2][CH3]", + "[!#1]S(=O)(=O)N([CH2][CH2][OH])[CH2][CH2][OH]", + "[!#1]S(=O)(=O)N([CH2][CH3])[CH2][CH3]", + "[!#1]S(=O)(=O)N([CH3])[CH3]", + "[!#1]S(=O)(=O)N1[CH2][CH2][CH2][CH2][CH2]1", + "[!#1]S(=O)(=O)N1[CH2][CH2]O[CH2][CH2]1", + "[!#1]S(=O)(=O)O[CH2][CH2]S(=O)(=O)[CH2][CH3]", + "[!#1]S(=O)(=O)O[CH3]", + "[!#1]S(=O)(=O)O[K]", + "[!#1]S(=O)(=O)O[Na]", + "[!#1]S[!#1]", + "[!#1]S[CH]([!#1])[!#1]", + "[!#1]S[CH]([!#1])[CH2]C(=O)[!#1]", + "[!#1]S[CH]([!#1])C(=O)[OH]", + "[!#1]S[CH]([NH]C(=O)[!#1])C(=O)[!#1]", + "[!#1]S[CH]([NH]C(=O)[!#1])C(Cl)(Cl)Cl", + "[!#1]S[CH2][CH2][CH2]S(=O)(=O)[OH]", + "[!#1]S[CH2][CH2][NH2]", + "[!#1]S[CH2][CH2][OH]", + "[!#1]S[CH2][CH2]C(F)(F)F", + "[!#1]S[CH2][CH2]S(=O)(=O)[!#1]", + "[!#1]S[CH2][CH2]S[!#1]", + "[!#1]S[CH2][CH2]SC(=[NH])[NH2]", + "[!#1]S[CH2][CH3]", + "[!#1]S[CH2][NH]C(=O)[!#1]", + "[!#1]S[CH2]C(=O)[!#1]", + "[!#1]S[CH2]C(=O)[CH3]", + "[!#1]S[CH2]C(=O)[NH]N=[CH][!#1]", + "[!#1]S[CH2]C(=O)[NH2]", + "[!#1]S[CH2]C(=O)[OH]", + "[!#1]S[CH2]C(=O)O[CH2][CH3]", + "[!#1]S[CH3]", + "[!#1]SC([CH3])([CH3])[CH3]", + "[!#1]SC(=[NH])[NH]N=[CH][!#1]", + "[!#1]SC(=[NH])[NH2]", + "[!#1]SC(=C(Cl)Cl)[NH]C(=O)[!#1]", + "[!#1]SC(=N[CH2][CH3])[NH][CH2][CH3]", + "[!#1]SC(=O)[!#1]", + "[!#1]SC(F)(F)C(F)(F)C(F)(F)F", + "[!#1]SC(F)(F)F", + "[!#1]S(c1[cH][cH][cH][cH][cH]1)", # [!#1]Sc1[cH][cH][cH][cH][cH]1 + "[!#1]S(c1[cH][cH]c([!#1])[cH][cH]1)", # [!#1]Sc1[cH][cH]c([!#1])[cH][cH]1 + "[!#1]S(c1nc2[cH][cH][cH][cH]c2s1)", # [!#1]Sc1nc2[cH][cH][cH][cH]c2s1 + "[Na]OS(=O)=O", + "[O-][N+](=O)c1cc([N+](=O)[O-])c2ccccc2c1", + "[O-][N+](=O)c1cc(C=O)cc(c1)[N+](=O)[O-]", + "[O-][N+](=O)c1cc(C=O)ccc1Br", + "[O-][N+](=O)c1cc(C=O)ccc1Cl", + "[O-][N+](=O)c1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]", + "[O-][N+](=O)c1cc(ccc1Cl)S(=O)=O", + "[O-][N+](=O)c1cc(NC=O)ccc1Cl", + "[O-][N+](=O)c1cc2ccccc2oc1=O", + "[O-][N+](=O)c1cc2OCOc2cc1C=N", + "[O-][N+](=O)c1cc2OCOc2cc1C=NNC=O", + "[O-][N+](=O)c1ccc(C=N)cc1", + "[O-][N+](=O)c1ccc(C=N)s1", + "[O-][N+](=O)c1ccc(C=NNC=O)cc1", + "[O-][N+](=O)c1ccc(C=NNC=O)o1", + "[O-][N+](=O)c1ccc(C=O)c(C=O)c1", + "[O-][N+](=O)c1ccc(C=O)c(c1)[N+](=O)[O-]", + "[O-][N+](=O)c1ccc(C=O)cc1", + "[O-][N+](=O)c1ccc(cc1)C(=O)CCC(Cl)(Cl)Cl", + "[O-][N+](=O)c1ccc(cc1)C(=O)NN=Cc2ccccc2", + "[O-][N+](=O)c1ccc(cc1)N2CCNCC2", + "[O-][N+](=O)c1ccc(cc1)N2N=C(CC2=O)c3ccccc3", + "[O-][N+](=O)c1ccc(cc1)S(=O)=O", + "[O-][N+](=O)c1ccc(CCC=O)cc1", + "[O-][N+](=O)c1ccc(Cl)c(C=O)c1", + "[O-][N+](=O)c1ccc(Cl)cc1", + "[O-][N+](=O)c1ccc(NC(=S)NCC(Cl)(Cl)Cl)cc1", + "[O-][N+](=O)c1ccc(NC=O)cc1", + "[O-][N+](=O)c1ccc(NN=C(C=O)C=O)cc1", + "[O-][N+](=O)c1ccc2C(=O)NC(=O)c2c1", + "[O-][N+](=O)c1ccc2nc3c(cc2c1)[nH]c4ccccc43", + "[O-][N+](=O)c1ccc2nonc2c1", + "[O-][N+](=O)c1cccc(Br)c1", + "[O-][N+](=O)c1cccc(C=N)c1", + "[O-][N+](=O)c1cccc(C=NNC=O)c1", + "[O-][N+](=O)c1cccc(C=O)c1", + "[O-][N+](=O)c1cccc(C=O)c1C=O", + "[O-][N+](=O)c1cccc(c1)[N+](=O)[O-]", + "[O-][N+](=O)c1cccc(c1)C(F)(F)F", + "[O-][N+](=O)c1cccc(c1)S(=O)=O", + "[O-][N+](=O)c1cccc(Cl)c1", + "[O-][N+](=O)c1cccc(NC(=S)NCC(Cl)(Cl)Cl)c1", + "[O-][N+](=O)c1cccc(NC=O)c1", + "[O-][N+](=O)c1cccc(NS(=O)=O)c1", + "[O-][N+](=O)c1cccc2nonc12", + "[O-][N+](=O)c1cccc2nsnc12", + "[O-][N+](=O)c1ccccc1", + "[O-][N+](=O)c1ccccc1C=N", + "[O-][N+](=O)c1ccccc1C=NNC=O", + "[O-][N+](=O)c1ccccc1C=O", + "[O-][N+](=O)c1ccccc1Cl", + "[O-][N+](=O)c1ccccc1NC(=S)NCC(Cl)(Cl)Cl", + "[O-][N+](=O)c1ccccc1NC=O", + "[O-][N+](=O)c1ccccc1S(=O)=O", + "[O-][N+](=O)c1cn[nH]c1C=O", + "[O-][N+](=O)c1nc[nH]c1C=O", + "[O-][N+](=O)CCCl", + "[O-][N+](=O)NC(=N)NN=C", + "[O-][n+]1ccc(C=O)cc1", + "[O-][NH]=N", + "[O-][NH]=O", + "[OH]", + "Br", + "Brc1c[nH]nc1C=O", + "Brc1cc(Br)c2cccnc2c1", + "Brc1cc(Br)cc(Br)c1", + "Brc1cc2OCOc2cc1C=NNC=O", + "Brc1ccc(C=N)cc1", + "Brc1ccc(C=N)s1", + "Brc1ccc(C=NNC=O)cc1", + "Brc1ccc(C=NOC=O)cc1", + "Brc1ccc(C=O)c(C=O)c1", + "Brc1ccc(C=O)cc1", + "Brc1ccc(C=O)o1", + "Brc1ccc(cc1)N2C(=O)CCC2=O", + "Brc1ccc(cc1)S(=O)=O", + "Brc1ccc(NC=O)cc1", + "Brc1ccc(NS(=O)=O)cc1", + "Brc1cccc(Br)c1", + "Brc1cccc(C=O)c1", + "Brc1cccc2ccccc12", + "Brc1ccccc1", + "Brc1ccccc1C=O", + "Brc1ccccc1NC=O", + "Brc1cccnc1", + "Brc1ccco1", + "BrCCC=O", + "C", + "C#C", + "C#N", + "C(#Cc1ccccc1)c2ccccc2", + "C(c1ccccc1)c2ccccc2", + "C(c1nnn[nH]1)c2ccccc2", + "C(Cc1ccccc1)c2ccccc2", + "C(Cc1ccncc1)S(c2ccccc2)", # C(Cc1ccncc1)Sc2ccccc2 + "C(NCc1ccccc1)c2ccccc2", + "C[N+](=O)[O-]", + "C[NH](C)C", + "C=C", + "C=C(C#N)C#N", + "C=C(NC=O)C=O", + "C=c1[nH]c(=O)c(=C)[nH]c1=O", + "C=C1C(=O)c2ccccc2C1=O", + "C=C1C(=O)N(N=C1c2ccccc2)c3ccccc3", + "C=C1C(=O)NC(=O)N(C1=O)c2cccc3ccccc23", + "C=C1C(=O)NC(=O)NC1=O", + "C=C1C(=O)OCOC1=O", + "C=C1C=NN(C1=O)c2ccccc2", + "C=C1CNCC(=C)C1=O", + "C=C1N=C(OC1=O)c2ccccc2", + "C=C1Nc2ccccc2C=C1", + "C=C1OC(=O)c2c1cc[nH]c2=O", + "C=C1SC(=N)NC1=O", + "C=C1SC(=O)NC1=O", + "C=C1SC(=S)N(C1=O)c2ccccc2", + "C=C1SC(=S)NC1=O", + "C=CC(=O)NC=S", + "C=CC(=O)NNC=O", + "C=CC=C1SC(=S)N(C1=O)c2ccccc2", + "C=CC=C1SC(=S)NC1=O", + "C=CC=N", + "C=CC=NNC=O", + "C=CC=O", + "C=CC1CN2CCC1CC2", + "C=CCNC=O", + "C=N", + "C=NC=NNC=O", + "C=NCCCCCCN=C", + "C=NCCN=C", + "C=NCCNC=O", + "C=NN=C", + "C=NNC(=O)C(=O)NN=C", + "C=NNC(=O)CC(=O)NN=C", + "C=NNC(=O)CNC=O", + "C=NNC=O", + "C=NNS(=O)=O", + "C=NOC=O", + "C=O", + "c1[nH]c2ccccc2[nH+]1", + "c1[nH]c2ccccc2c1c3ccccc3", + "c1[nH+]c2c(ccc3ccccc23)s1", + "c1[nH+]c2ccccc2o1", + "c1[nH+]c2ccccc2s1", + "C1C(N(N=C1c2ccccc2)c3ccccc3)c4ccccc4", + "c1c(nc2ccccn12)c3ccccc3", + "C1C(NN=C1c2ccccc2)c3ccccc3", + "c1c[nH]cn1", + "c1c[nH+]on1", + "C1C=NN(C1c2ccccc2)c3ccccc3", + "C1C=NNC1(c2ccccc2)c3ccccc3", + "C1C2CC3CC1CC(C2)(C3)c4ccccc4", + "C1C2CC3CC1CC(C2)(C3)c4cscn4", + "C1C2CC3CC1CC(C2)C3", + "C1C2CC3CC1CC(C2)CC3", + "C1C2CCCCC12", + "C1c2ccccc2-c3ccccc13", + "c1c2ccccc2n3cnc4ccccc4c13", + "C1c2ccccc2Oc3ccccc13", + "c1cc([nH]n1)c2ccccc2", + "C1CC(=NN1)c2ccccc2", + "C1CC(=NN1c2ccccc2)c3ccccc3", + "C1CC(CCN1)c2ccccc2", + "C1CC(CN1)c2ccccc2", + "c1cc(cs1)c2ccccc2", + "c1cc(n[nH]1)c2ccccc2", + "c1cc[n+]2cccnc2c1", + "c1cc[nH]c1", + "c1cc[nH+]cc1", + "C1CC=CC=C1", + "C1CC=CCN1", + "C1CC1", + "C1CC1(c2ccccc2)c3ccccc3", + "C1CC12CCC2", + "C1CC1C2CC2c3ccco3", + "C1CC1c2ccccc2", + "C1Cc2[nH]cnc2C(N1)c3ccccc3", + "C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4", + "C1Cc2c([nH]c3ccccc23)-c4cnn(c14)c5ccccc5", + "C1Cc2c(CN1)[nH]c3ccccc23", + "c1cc2c(n[nH]c(c3ccccc3)c2c1)c4ccccc4", + "c1cc2c[nH+]ccn2c1", + "C1CC2c3ccccc3C1c4ccccc24", + "C1CC2CC1C=C2", + "C1Cc2cc3CCCCc3nc2C1", + "C1Cc2cc3ccccc3nc2N1", + "C1Cc2cc3ccccc3nc2N1c4ccccc4", + "C1CC2CCC1C2", + "c1cc2ccc3ccccc3c2o1", + "C1CC2CCCC1N2", + "C1Cc2cccc3cccc1c23", + "c1cc2ccccc2[nH]1", + "C1Cc2ccccc2C(N1)c3ccccc3", + "C1Cc2ccccc2C3=NNC(C13)c4ccccc4", + "C1Cc2ccccc2CN1", + "C1Cc2ccccc2N1", + "c1cc2ccccc2n1c3ccccc3", + "C1Cc2ccccc2Nc3ccccc13", + "c1cc2ccccc2o1", + "c1cc2ccccc2s1", + "c1cc2cccnc2s1", + "C1CC2CNCCN2C1", + "c1cc2cncnc2s1", + "C1CC2Nc3ccccc3C2CN1", + "c1cc2nc3ccccc3nc2n1c4ccccc4", + "C1Cc2nccn2C1", + "C1CC2NCCn3c2c(C1)c4ccccc34", + "C1Cc2sc3ncncc3c2C1", + "C1CCC(C1)c2nnn[nH]2", + "c1ccc(cc1)C(c2ccccc2)c3ccccc3", + "c1ccc(cc1)C2(c3ccccc3-c4ccccc42)c5ccccc5", + "c1ccc(cc1)c2cc(nc(n2)c3ccccc3)c4ccccc4", + "c1ccc(cc1)c2cc(ncn2)c3ccccc3", + "C1CCC(CC1)c2ccc3[nH]c4CCCCc4c3c2", + "c1ccc(cc1)c2ccc3c(ccc4ccccc43)n2", + "c1ccc(cc1)c2ccc3ccccc3n2", + "c1ccc(cc1)c2cccc(n2)c3ccccc3", + "C1CCC(CC1)c2ccccc2", + "c1ccc(cc1)c2ccccn2", + "c1ccc(cc1)c2ccnc(n2)c3ccccc3", + "c1ccc(cc1)c2ccncn2", + "c1ccc(cc1)c2cnc3ccccc3n2", + "c1ccc(cc1)c2n[nH]c(n2)c3ccccc3", + "c1ccc(cc1)c2nc(c3ccccc3)c4ccccc4n2", + "c1ccc(cc1)c2nc3ccccc3[nH]2", + "c1ccc(cc1)c2nc3ccccc3nc2c4ccccc4", + "c1ccc(cc1)c2nc3ccccc3o2", + "c1ccc(cc1)c2nc3ccccc3s2", + "c1ccc(cc1)c2ncccn2", + "c1ccc(cc1)c2ncncn2", + "C1CCC(CC1)c2nnn[nH]2", + "C1CCC(CC1)c2nnnn2c3ccccc3", + "c1ccc(cc1)n2nc3ccccc3n2", + "C1CCC=CC1", + "C1CCC1", + "c1ccc2[nH]nnc2c1", + "c1ccc2[nH+]c3ccccc3nc2c1", + "c1ccc2[nH+]cccc2c1", + "c1ccc2c(c1)[nH]c3cc4ccccc4nc32", + "C1CCc2c(C1)[nH]c3ccc(cc23)c4ccccc4", + "C1CCc2c(C1)[nH]c3ccccc23", + "c1ccc2c(c1)[nH]c3ccccc32", + "c1ccc2c(c1)[nH]c3ncnnc23", + "C1CCc2c(C1)nc3ccccn23", + "c1ccc2c(c1)oc3ccccc32", + "C1CCc2c(C1)sc3ncncc23", + "C1CCC2C(NCCC2C1)c3ccccc3", + "c1ccc2c[nH+]ccc2c1", + "c1ccc2c3[nH]c4ccccc4c3[nH]c2c1", + "c1ccc2C3c4ccccc4C(c2c1)c5ccccc35", + "c1ccc2cc3ccccc3cc2c1", + "c1ccc2cc3ncccc3cc2c1", + "c1ccc2ccccc2c1", + "c1ccc2n[nH]nc2c1", + "c1ccc2nc3ccccc3cc2c1", + "c1ccc2nc3ccccc3nc2c1", + "c1ccc2ncccc2c1", + "c1ccc2nccnc2c1", + "c1ccc2ncncc2c1", + "c1ccc2nonc2c1", + "c1ccc2nsnc2c1", + "C1CCc2sccc2C1", + "C1CCCC1", + "C1CCCCC1", + "C1CCCCCC1", + "C1CCCCCCC1", + "C1CCCNCC1", + "c1ccn(c1)c2ccccc2", + "C1CCN(CC1)c2ncncn2", + "C1CCNC1", + "C1CCNCC1", + "c1ccnnc1", + "c1ccoc1", + "C1CCOCC1", + "c1ccsc1", + "C1CN(C(N1c2ccccc2)c3ccccc3)c4ccccc4", + "C1CN(CCN1)c2ccccc2", + "C1CN(CCN1)c2ccccn2", + "C1CN(CCO1)c2ccccc2", + "C1CN(CCO1)c2ncnc(n2)N3CCOCC3", + "C1CN(CCO1)c2ncncn2", + "c1cn(nc1c2ccccc2)c3ccccc3", + "c1cn[nH]c1", + "c1cn2c(n1)[nH]c3ccccc32", + "C1CN2CCC1CC2", + "C1Cn2cccc2C=[NH+]1", + "C1Cn2cccc2C=N1", + "C1Cn2cccc2CN1", + "c1cn2ccccc2n1", + "C1CNC(N1)c2ccccc2", + "C1CNc2ccccc2C1", + "c1cnc2nonc2n1", + "C1CNCCN1", + "c1cncnc1", + "c1cnn(c1)c2ccccc2", + "c1cnoc1", + "c1cnon1", + "c1coc(c1)c2ccccc2", + "C1COC(C1)n2cnc3cncnc23", + "C1COC(N1)c2ccccc2", + "C1COC=CO1", + "C1COC2(CCCCC2)O1", + "C1COC2C(C1)COc3ccccc23", + "C1COc2ccccc2O1", + "C1COCCN1", + "C1COCCO1", + "C1COCCOCCNCCOCCOCCN1", + "C1COCCOCCOCCOCCOCCN1", + "c1cocn1", + "C1COCO1", + "c1csc(c1)c2ccccc2", + "C1CSC(N1)c2ccccc2", + "c1csc[nH+]1", + "c1cscn1", + "c1n[nH]c2cccn[n+]12", + "c1n[nH+]c[nH]1", + "c1nc(cs1)c2ccccc2", + "c1nc(oc1c2ccccc2)c3ccccc3", + "c1nc[nH]n1", + "c1nc2ccccc2[nH]1", + "c1nc2ccccc2o1", + "c1nc2ccccc2s1", + "c1nc2cnccc2[nH]1", + "c1nc2cncnc2[nH]1", + "c1nc2nc(cc(c3ccccc3)n2n1)c4ccccc4", + "c1nc2ncccn2n1", + "c1nc2ncncc2[nH]1", + "c1ncc(s1)c2ccccc2", + "c1ncncn1", + "c1nnc[nH]1", + "c1nncn1c2ccccc2", + "c1nnco1", + "c1nncs1", + "c1nnn[nH]1", + "c1nnnn1c2ccccc2", + "C1Oc2ccccc2O1", + "CBr", + "CC", + "CC#C", + "CC#CC(O)(c1ccccc1)c2ccccc2", + "CC#CCCO", + "CC(=C)C(=O)N", + "CC(=N)C", + "CC(=N)CC=O", + "CC(=NN)C", + "CC(=NNC(=O)c1ccccc1)c2ccccc2", + "CC(=NNC(=O)c1ccccc1O)c2ccccc2", + "CC(=NNC(=O)CO)C", + "CC(=NNC(=O)CO)C=C", + "CC(=NNC(=O)CO)C=Cc1ccco1", + "CC(=NNC(=O)CO)c1ccc(Br)s1", + "CC(=NNC(=O)CO)c1cccs1", + "CC(=NNC=O)C", + "CC(=NNC=O)C(=O)O", + "CC(=NNC=O)C=C", + "CC(=NNC=O)C=Cc1ccccc1", + "CC(=NNC=O)c1cc(O)ccc1O", + "CC(=NNC=O)C1CC1", + "CC(=NNC=O)c1cc2ccc(O)cc2oc1=O", + "CC(=NNC=O)c1ccc(Br)cc1", + "CC(=NNC=O)c1ccc(cc1)[N+](=O)[O-]", + "CC(=NNC=O)c1ccc(cc1)c2ccccc2", + "CC(=NNC=O)c1ccc(Cl)s1", + "CC(=NNC=O)c1ccc(F)cc1", + "CC(=NNC=O)c1ccc(N)cc1", + "CC(=NNC=O)c1ccc(O)cc1", + "CC(=NNC=O)c1cccc(c1)[N+](=O)[O-]", + "CC(=NNC=O)c1cccc(N)c1", + "CC(=NNC=O)c1ccccc1", + "CC(=NNC=O)c1ccccc1O", + "CC(=NNC=O)c1ccco1", + "CC(=NNC=O)c1cccs1", + "CC(=NNC=O)CC(=O)N", + "CC(=NNC=O)CCC=C", + "CC(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2ccccc2", + "CC(=NNc1ccccc1)c2ccccc2", + "CC(=NNc1ccccc1)CC=O", + "CC(=NO)c1ccccc1", + "CC(=NOC(=O)N)C", + "CC(=NOC=O)C(C)(C)C", + "CC(=NOC=O)c1ccccc1", + "CC(=O)C", + "CC(=O)C1(C(C=O)C(C=O)C2c3ccccc31)c4ccccc24", + "CC(=O)C1(CC2CC3CC(C2)C1)C3", + "CC(=O)c1c(C)[nH]c2ccc(O)cc12", + "CC(=O)c1c(C)[nH]c2ccccc12", + "CC(=O)c1c(C)cc(C)[nH]c1=O", + "CC(=O)c1c(O)cc(C)oc1=O", + "CC(=O)c1ccc(Br)cc1", + "CC(=O)c1ccc(C)cc1", + "CC(=O)c1ccc(cc1)c2ccccc2", + "CC(=O)c1ccc(Cl)c(Cl)c1", + "CC(=O)c1ccc(Cl)cc1", + "CC(=O)c1ccc(N)cc1", + "CC(=O)c1ccc(O)cc1", + "CC(=O)c1cccc(c1)[N+](=O)[O-]", + "CC(=O)c1ccccc1", + "CC(=O)c1ccccc1C(=O)C", + "CC(=O)c1ccccc1O", + "CC(=O)c1ccncc1", + "CC(=O)CC(=NNC=O)C", + "CC(=O)CC(=O)C", + "CC(=O)CC(=O)N", + "CC(=O)CC(C)(C)S(=O)=O", + "CC(=O)CC=O", + "CC(=O)CCS(=O)=O", + "CC(=O)CO", + "CC(=O)CS(=O)=O", + "CC(=O)N", + 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"Cc1cccc(c1)c2cccc(C)c2", + "Cc1cccc(Cl)c1", + "Cc1cccc(F)c1", + "Cc1cccc(N)c1", + "Cc1cccc(N=Nc2ccccc2C)c1", + "Cc1cccc(NC(=S)NCC(Cl)(Cl)Cl)c1", + "Cc1cccc(NC=O)c1", + "Cc1cccc(O)c1", + "Cc1cccc2ccccc12", + "CC1CCCCC1", + "Cc1ccccc1[N+](=O)[O-]", + "Cc1ccccc1Br", + "Cc1ccccc1C", + "Cc1ccccc1C(F)(F)F", + "Cc1ccccc1C=O", + "Cc1ccccc1Cl", + "Cc1ccccc1F", + "Cc1ccccc1I", + "Cc1ccccc1N", + "Cc1ccccc1N=Nc2ccc(NC(=S)NCC(Cl)(Cl)Cl)c(C)c2", + "Cc1ccccc1NC(=S)NCC(Cl)(Cl)Cl", + "Cc1ccccc1NS(=O)=O", + "Cc1ccccc1O", + "Cc1ccccc1S(=O)(=O)O", + "Cc1ccccn1", + "Cc1cccnc1", + "Cc1ccco1", + "Cc1cccs1", + "Cc1ccn[nH]1", + "Cc1ccnc(C)c1", + "Cc1ccnc(N)c1", + "Cc1ccnc2ccc3ccccc3c12", + "Cc1ccncc1", + "Cc1ccncn1", + "Cc1ccoc1", + "Cc1ccsc1", + "Cc1ccsc1C", + "Cc1ccsc1C=N", + "CC1COC2(CCCCC2)O1", + "Cc1csc[nH+]1", + "Cc1csc2CCCCc12", + "Cc1cscn1", + "Cc1n[nH]cc1[N+](=O)[O-]", + "Cc1nc2ccccc2[nH]1", + "Cc1nc2ccccc2c(=O)[nH]1", + "Cc1nc2ccccc2c3cc4ccccc4n13", + "Cc1nc2ccccc2s1", + "Cc1ncc([nH]1)[N+](=O)[O-]", + "Cc1ncc[nH]1", + "Cc1ncc2c3CCCCc3sc2n1", + "Cc1nncs1", + "CC1OCC(O)C(O)C1O", + "CC1OCCO1", + "Cc1sc2ccccc2[n+]1CCCS(=O)(=O)O", + "Cc1sc2ncncc2c1C", + "Cc1scc(C=O)c1C", + "CCC", + "CCC#N", + "CCC(=NNC(=S)N)CC", + "CCC(=O)C", + "CCC(=O)C1(CC2CC3CC(C2)C1)C3", + "CCC(=O)c1ccccc1", + "CCC(=O)CC", + "CCC(=O)N", + "CCC(=O)NC", + "CCC(=O)NC(C)C", + "CCC(=O)NC(NC(=S)N)C(Cl)(Cl)Cl", + "CCC(=O)NN", + "CCC(=O)NN=C", + "CCC(=O)NNC=O", + "CCC(=O)O", + "CCC(=O)OC", + "CCC(=O)OCC=O", + "CCC(C)(C)C", + "CCC(C)(C)CC(=O)C", + "CCC(C)C", + "CCC(C)CC", + "CCC(C)N", + "CCC(C)NC=O", + "CCC(C=O)C(CC)C=O", + "CCC(CC)(C=O)C=O", + "CCC(CC)Cc1ccccc1", + "CCC(CCC(O)c1ccnc2ccccc12)C(C)C", + "CCC(N)C(=O)O", + "CCC=C(C)C", + "CCC=NNC=O", + "CCC=NO", + "CCC=O", + "CCC1(CC2CC3CC(C2)C1)C3", + "CCC1C(C=O)C(C=O)C(C)(CC=O)C(C=O)C1C=O", + "CCc1c[nH]c2ccc(O)cc12", + "CCc1c[nH]c2ccccc12", + "CCC1CC1", + "CCc1cc2c(=O)ccoc2cc1O", + "CCc1ccc(C)nc1", + "CCc1ccc(cc1)c2nc3ccccc3o2", + "CCc1ccc(O)c(O)c1", + "CCc1ccc(O)cc1", + "CCc1ccccc1", + "CCC1CCCCN1", + "CCc1cnc2ccc(Br)cc2c1", + "CCc1cnc2ccccc2c1", + "CCc1nc(C)ccc1O", + "CCc1nc2ccccc2[nH]1", + "CCc1nc2ccccc2cc1C", + "CCc1ncccc1O", + "CCc1nnc(N)s1", + "CCc1nncs1", + "CCCC", + "CCCC(=O)N", + "CCCC(=O)NC(N)C(Cl)(Cl)Cl", + "CCCC(=O)NC(NC(=S)N)C(Cl)(Cl)Cl", + "CCCC(=O)NS(=O)=O", + "CCCC(=O)O", + "CCCC(CCC)C(=O)N", + "CCCC(O)CO", + "CCCC=NNC=O", + "CCCC=O", + "CCCc1c[nH]c2ccccc12", + "CCCc1ccc(O)cc1", + "CCCc1ccccc1", + "CCCc1nc2ccccc2cc1CC", + "CCCCC", + "CCCCC(=O)N", + "CCCCC(=O)O", + "CCCCC=O", + "CCCCc1ccccc1", + "CCCCc1nc2ccccc2cc1CCC", + "CCCCCC", + "CCCCCC(=O)N", + "CCCCCC(=O)NC(NC(=S)N)C(Cl)(Cl)Cl", + "CCCCCC(=O)NN=C", + "CCCCCC(=O)O", + "CCCCCC(C)NC=O", + "CCCCCC=O", + "CCCCCCC", + "CCCCCCC(=O)NC(NC(=S)N)C(Cl)(Cl)Cl", + "CCCCCCC=O", + "CCCCCCCC", + "CCCCCCCC(=O)NN=C", + "CCCCCCCC(=O)NNC=O", + "CCCCCCCC=O", + "CCCCCCNC=O", + "CCCCCCO", + "CCCCCCOC=O", + "CCCCCN", + "CCCCCO", + "CCCCCOC=O", + "CCCCl", + "CCCCN", + "CCCCN(CCCC)CC(=O)N", + "CCCCNC=O", + "CCCCNS(=O)=O", + "CCCCO", + "CCCCOC=O", + "CCCCS", + "CCCN", + "CCCN(C)C", + "CCCNC=O", + "CCCNS(=O)=O", + "CCCO", + "CCCOC(=O)CO", + "CCCOC=O", + "CCCS(=O)(=O)O", + "CCCS(=O)(=O)O[Na]", + "CCl", + "CCN", + "CCN(C)C", + "CCN(C)CC", + "CCN(C)CC(=O)N", + "CCN(CC(O)CO)S(=O)(=O)O", + "CCN(CC)C(=S)N", + "CCN(CC)C=O", + "CCN(CC)CC", + "CCN(CC)CC(=O)N", + "CCN(CC)CC(C)O", + "CCN(CC)CC=O", + "CCN(CC)CCC=O", + "CCN(CC)CCCC(C)N", + "CCN(CC)CCN", + "CCN(CC)CCNC=O", + "CCN(CC)CCOC=O", + "CCN(CC)S(=O)=O", + "CCN(CCO)C=O", + "CCN=C", + "CCN1C(=O)c2cccc3cccc1c23", + "CCN1C(=O)c2ccccc2C1=O", + "CCn1c2ccccc2c3cc(C=NNC=O)ccc13", + "CCN1CCOCC1", + "CCNC", + "CCNC(=NCC)S", + "CCNC(=O)C", + "CCNC(=O)C=C", + "CCNC(=O)CC", + "CCNC(=O)CO", + "CCNC(=O)N", + "CCNC(=S)NC(CC=O)c1ccccc1", + "CCNC=O", + "CCNCC", + "CCNCC(=O)N", + "CCNCC(O)CO", + "CCNCC=O", + "CCNCCO", + "CCNS(=O)=O", + "CCO", + "CCOC", + "CCOC(=O)C", + "CCOC(=O)C(=C)C#N", + "CCOC(=O)C(C)NC(=O)C", + "CCOC(=O)C(C)NC=O", + "CCOC(=O)C=CC", + "CCOC(=O)CC", + "CCOC(=O)CC(=O)N", + "CCOC(=O)CC(=O)OCC", + "CCOC(=O)CC=O", + "CCOC(=O)CCC(=O)N", + "CCOC(=O)CN", + "CCOC(=O)CNC=O", + "CCOC(=O)CS", + "CCOC(=O)N", + "CCOC(=O)NC(N)C(Cl)(Cl)Cl", + "CCOC(=O)NN=C", + "CCOC=O", + "CCOP(=O)(CN)OCC", + "CCOP(=O)(N)OCC", + "CCS", + "CCS(=O)(=O)C(=C(N)N)S(=O)(=O)CC", + "CCS(=O)(=O)CCC(=O)N", + "CCS(=O)(=O)CCC=O", + "CCS(=O)(=O)O", + "CCS(=O)=O", + "CCS=O", + "CCSC", + "CCSC(=N)N", + "CCSC(C)C", + "CCSC=S", + "CCSCC", + "Cl", + "ClC(=C(Cl)COC=O)Cl", + "ClC(=C)Cl", + "ClC(Cl)(Cl)C=O", + "ClC(Cl)(Cl)CNC(=S)Nc1ccc(cc1)S(=O)=O", + "ClC(Cl)(Cl)CNC(=S)Nc1ccc(N=Nc2ccccc2)cc1", + "ClC(Cl)(Cl)CNC(=S)Nc1cccc2ccccc12", + "ClC(Cl)(Cl)CNC(=S)Nc1cccc2cccnc12", + "ClC(Cl)(Cl)CNC(=S)Nc1ccccc1", + "ClC(Cl)(Cl)CNC(=S)Nc1ccccc1C=O", + "ClC(Cl)(Cl)CNC(=S)Nc1sc2CCCCc2c1C=O", + "ClC(Cl)(Cl)CNC=O", + "ClC(Cl)(Cl)CNS(=O)=O", + "ClC(Cl)Cl", + "Clc1c(C=O)sc2ccccc12", + "Clc1cc(Cl)cc(C=O)c1", + "Clc1cc(Cl)cc(Cl)c1", + "Clc1ccc(C=C2SC(=S)NC2=O)cc1", + "Clc1ccc(C=N)c(Cl)c1", + "Clc1ccc(C=N)cc1", + "Clc1ccc(C=NNC=O)c(Cl)c1", + "Clc1ccc(C=NNC=O)cc1", + "Clc1ccc(C=O)c(Cl)c1", + "Clc1ccc(C=O)cc1", + "Clc1ccc(C=O)cc1Cl", + "Clc1ccc(cc1)N2C(=O)CCC2=O", + "Clc1ccc(cc1)N2CCNCC2", + "Clc1ccc(cc1)S(=O)(=O)c2cccc(c2)S(=O)=O", + "Clc1ccc(cc1)S(=O)=O", + "Clc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)S(=O)=O", + "Clc1ccc(cc1Cl)S(=O)=O", + "Clc1ccc(Cl)c(Cl)c1", + "Clc1ccc(Cl)c(NC(=S)NCC(Cl)(Cl)Cl)c1", + "Clc1ccc(Cl)c(NC=O)c1", + "Clc1ccc(Cl)cc1", + "Clc1ccc(NC=O)c(Cl)c1", + "Clc1ccc(NC=O)cc1", + "Clc1ccc(NC=O)cc1Cl", + "Clc1ccc(NS(=O)=O)cc1", + "Clc1ccc2[nH]c3ccc(Cl)cc3c2c1", + "Clc1ccc2ocnc2c1", + "Clc1cccc(Br)c1", + "Clc1cccc(C=N)c1", + "Clc1cccc(C=O)c1", + "Clc1cccc(c1)N2C(=O)CCC2=O", + "Clc1cccc(Cl)c1", + "Clc1cccc(NC=O)c1", + "Clc1cccc2ccccc12", + "Clc1ccccc1", + "Clc1ccccc1Br", + "Clc1ccccc1C=NNC=O", + "Clc1ccccc1C=O", + "Clc1ccccc1Cl", + "Clc1ccccc1NC=O", + "Clc1ccccc1S(=O)=O", + "Clc1cccnc1", + "Clc1csc2ccccc12", + "Clc1ncnc(Cl)n1", + "Clc1ncncn1", + "ClCC=O", + "ClCCl", + "CN", + "CN(C(=O)CCC(=O)O)C(C)(C)C", + "CN(C)C", + "CN(C)C(=N)C", + "CN(C)C(=N)NC(=N)N", + "CN(C)C(=O)N", + "CN(C)C=N", + "CN(C)C=O", + "CN(C)c1ccc(C=NNC=O)cc1", + "CN(C)c1ccc2ccccc2n1", + "CN(C)c1ccccc1", + "CN(C)CC(=O)N", + "CN(C)CC=O", + "CN(C)CCC=O", + "CN(C)CCCNC(=O)C(=C)NC=O", + "CN(C)CCCNC=O", + "CN(C)CCCOC=O", + "CN(C)CCOC=O", + "CN(C)N1C(=O)CCC1=O", + "CN(C)S(=O)=O", + "CN(C=O)C(C)(C)C", + "CN(C=O)c1ccc(I)cc1", + "CN(CC(O)CO)S(=O)(=O)O", + "CN(CCO)CCO", + "CN(S(=O)=O)C(C)(C)C", + "CN=C", + "CN=c1cc[nH]cc1", + "CN1C(=O)C(=NNC(=O)CO)c2cc(Br)ccc12", + "CN1C(=O)c2ccccc2C1=O", + "CN1C2CCC1CCC2", + "Cn1cc(Br)c(n1)C(=O)N", + "CN1CCc2cc3ccccc3nc12", + "CN1CCCC1", + "CN1CCCCC1", + "Cn1cccn1", + "CN1CCN(CC1)c2ccc(Cl)cc2", + "CN1CCN(CC1)c2ccc(F)cc2", + "CN1CCN(CC1)c2ccccc2", + "CN1CCN(CC1)c2ccccn2", + "CN1CCNCC1", + "CN1CCOCC1", + "Cn1cnc(c1)[N+](=O)[O-]", + "Cn1ncc([N+](=O)[O-])c1C(=O)N", + "Cn1nnc2ccccc12", + "CNC", + "CNC(=N)NC(=N)N", + "CNC(=O)C", + "CNC(=O)C(=C)NC=O", + "CNC(=O)CCC(=O)O", + "CNC(=O)CCl", + "CNC(=O)CO", + "CNC(=O)N", + "CNC(=O)O", + "CNC(=S)NC", + "CNC(C)(C)C", + "CNC(C)C", + "CNC(C)C(=O)O", + "CNC(NC=O)C(Cl)(Cl)Cl", + "CNC=C", + "CNC=C1C(=O)NC(=O)NC1=O", + "CNC=O", + "CNc1ccccc1", + "CNc1ncncn1", + "CNCC(=O)N", + "CNCC(C)O", + "CNCC(O)CO", + "CNCCO", + "CNN", + "CNN=C", + "CNN=C1c2n[nH]nc2C(=NNC)c3n[nH]nc13", + "CNn1cnnc1", + "CNNC(=O)C", + "CNS(=O)(=O)NC(=O)N", + "CNS(=O)=O", + "CO", + "COC", + "COC(=N)c1ccc(C)cc1", + "COC(=O)C", + "COC(=O)C(C)NC(=O)CO", + "COC(=O)C(C)NC=O", + "COC(=O)C(O)C(F)(F)F", + "COC(=O)CCC(=O)N", + "COC(=O)CCC(=O)O", + "COC(=O)CCS(=O)=O", + "COC(=O)CN", + "COC(=O)CO", + "COC(=O)N", + "COC(=O)O", + "COC=NC(NC(=S)N)C(Cl)(Cl)Cl", + "COC=O", + "COc1c(Cl)cc(Cl)cc1C=NNC=O", + "COc1cc(C=NNC=O)ccc1O", + "COc1cc(cc(OC)c1OC)C(=O)N", + "COc1cc(N)nc(OC)n1", + "COc1ccc(C(=NNC=O)C)c(OC)c1", + "COc1ccc(C=C2SC(=S)NC2=O)cc1", + "COc1ccc(C=CC(=O)NC(=S)N)cc1OC", + "COc1ccc(C=NNC(=O)CO)cc1[N+](=O)[O-]", + "COc1ccc(C=NNC=O)c(OC)c1", + "COc1ccc(C=NNC=O)cc1", + "COc1ccc(C=NNC=O)cc1OC", + "COc1ccc(cc1)[N+](=O)[O-]", + "COc1ccc(cc1)C(=NNC=O)C", + "COc1ccc(cc1)C(=O)N", + "COc1ccc(cc1)N2C(=O)CCC2=O", + "COc1ccc(Cl)cc1Cl", + "COc1ccc(N)nn1", + "COc1ccc(OC)cc1", + "COc1ccc2[nH]ccc2c1", + "COc1ccc2ccccc2c1", + "COc1ccc2ccccc2c1C=NNC(=O)CO", + "COc1ccc2sc(C)[nH+]c2c1", + "COc1cccc(Br)c1", + "COc1cccc(C=NNC(=O)CO)c1", + "COc1cccc(c1)[N+](=O)[O-]", + "COc1cccc(c1)C(=O)O", + "COc1cccc(OC)c1", + "COc1cccc(OC)c1OC", + "COc1ccccc1", + "COc1ccccc1C=NNC(=O)CO", + "COc1ccccc1C=NNC=O", + "COc1ccccc1Cl", + "COc1ccccc1N2CCNCC2", + "COc1ccccc1O", + "COc1ccccc1OC", + "COc1cccnn1", + "COc1ccnc(OC)n1", + "COc1cnccn1", + "COc1nc(C)nc(NC=O)n1", + "COc1nccnc1N", + "COc1ncnc(C)n1", + "COc1ncnc(OC)n1", + "COc1ncncn1", + "COCC(C)O", + "COCC(O)CNC(C)C", + "COP(=O)(CN)OC", + "COS(=O)=O", + "CS", + "CS(=O)(=O)c1ccccc1", + "CS(=O)(=O)N", + "CS(=O)(=O)O", + "CS(=O)=O", + "CSC(=N)N", + "CSC(=S)NN=C", + "CS(c1ccc(C)cc1)", # CSc1ccc(C)cc1 + "CS(c1ccc(O)cc1)", # CSc1ccc(O)cc1 + "CS(c1ccccc1)", # CSc1ccccc1 + "CS(c1nc2ccccc2[nH]1)", # CSc1nc2ccccc2[nH]1 + "CSCC(=O)NN=C", + "CSCCCC(=O)O", + "F", + "FC(F)(C=O)C1(F)OC(F)(F)C(F)(F)C1(F)F", + "FC(F)(F)C(F)(F)C(F)(F)OC(F)(C=O)C(F)(F)F", + "FC(F)(F)C(F)(F)C(F)(F)S", + "FC(F)(F)C(F)(F)C=O", + "FC(F)(F)C(Oc1ncnc(OC(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F", + "FC(F)(F)C(Oc1ncncn1)C(F)(F)F", + "FC(F)(F)C=O", + "FC(F)(F)c1ccc(Cl)c(NC(=S)NCC(Cl)(Cl)Cl)c1", + "FC(F)(F)c1ccc(Cl)cc1", + "FC(F)(F)c1ccc(S(c2ccccc2))cc1", # FC(F)(F)c1ccc(Sc2ccccc2)cc1 + "FC(F)(F)c1ccc2S(c3ccccc3Nc2c1)", # FC(F)(F)c1ccc2Sc3ccccc3Nc2c1 + "FC(F)(F)c1cccc(c1)S(=O)=O", + "FC(F)(F)c1cccc(NC=O)c1", + "FC(F)(F)c1ccccc1", + "FC(F)(F)CCS", + "FC(F)(F)COc1ncncn1", + "FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C=O", + "FC(F)(F)S", + "FC(F)(F)S(=O)=O", + "FC(F)C(F)F", + "FC(F)F", + "Fc1cc(F)c(F)c(F)c1F", + "Fc1cc(F)c(F)cc1F", + "Fc1ccc(C=C2SC(=S)NC2=O)cc1", + "Fc1ccc(C=NNC=O)cc1", + "Fc1ccc(C=O)c(C=O)c1", + "Fc1ccc(C=O)cc1", + "Fc1ccc(C=O)cc1F", + "Fc1ccc(cc1)N2CCNCC2", + "Fc1ccc(NC=O)cc1", + "Fc1ccc2c(Cl)csc2c1", + "Fc1cccc(C=O)c1", + "Fc1cccc(F)c1", + "Fc1cccc(F)c1C=O", + "Fc1ccccc1", + "Fc1ccccc1C=N", + "Fc1ccccc1C=NNC=O", + "Fc1ccccc1C=O", + "Fc1ccccc1Cl", + "FC1OC(F)(F)C(F)(F)C1(F)F", + "FCC=O", + "I", + "Ic1ccc(NC=O)cc1", + "Ic1cccc(C=O)c1", + "Ic1ccccc1", + "Ic1ccccc1C=O", + "Ic1cn[nH]c1", + "N", + "N#Cc1ccccc1", + "N#CCC#N", + "N(=Nc1ccccc1)c2ccccc2", + "N(=Nc1ccccc1)c2nc3ccccc3s2", + "N(N=Cc1ccco1)c2ncncn2", + "N=[N+]=[N-]", + "N=C(C=O)c1ccccc1", + "N=C(c1ccccc1)c2ccccc2", + "N=C(Nc1ccccc1)SCC=O", + "N=c1[nH]c(cs1)c2ccccc2", + "N=c1[nH]c2ccccc2[nH]1", + "N=c1[nH]c2CCCCc2s1", + "N=c1[nH]ccs1", + "N=C1C(=O)Nc2ccccc12", + "N=c1c2CCCc2[nH]c3ccccc13", + "N=C1CC(=O)c2ccccc12", + "N=C1CC(=O)NC(=O)N1", + "N=c1cc[nH]c2ccccc12", + "N=c1cc[nH]cc1", + "N=c1cccc[nH]1", + "N=C1CCCc2ccccc2N1", + "N=C1NC(=O)CS1", + "N=c1nccc[nH]1", + "N=c1ncccn1CC=O", + "N=Cc1c[nH]c2ccccc12", + "N=Cc1c2ccccc2cc3ccccc13", + "N=Cc1ccc(C#Cc2ccccc2)cc1", + "N=Cc1ccc(C=N)cc1", + "N=Cc1ccc[nH]1", + "N=Cc1ccc2[nH]c3ccccc3c2c1", + "N=Cc1ccc2OCOc2c1", + "N=Cc1cccc2ccccc12", + "N=Cc1ccccc1", + "N=Cc1cccnc1", + "N=Cc1ccco1", + "N=N", + "N=O", + "N1C(Nc2ccccc12)c3ccccc3", + "N1C=CC2C=CC=CC12", + "N1c2ccccc2C=Cc3ccccc13", + "N1c2ccccc2S(c3ccccc13)", # N1c2ccccc2Sc3ccccc13 + "NC(=N)N", + "NC(=N)NC(=N)N", + "NC(=N)NC(=O)N", + "NC(=N)NCCCC(NC=O)C(=O)N", + "NC(=N)NN=C", + "NC(=N)S", + "NC(=N)SCC=O", + "NC(=Nc1ccccc1)S", + "NC(=O)C(=C)C#N", + "NC(=O)C(=O)NN=C1C(=O)Nc2ccccc12", + "NC(=O)C(C(C(=O)O)C(=O)O)C(=O)O", + "NC(=O)C(C=O)S(=O)=O", + "NC(=O)C(Cl)(Cl)Cl", + "NC(=O)C(F)(F)C(F)(F)F", + "NC(=O)C(F)(F)F", + "NC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F", + "NC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F", + "NC(=O)C=C", + "NC(=O)C=CC(=O)O", + "NC(=O)C=Cc1cccc(c1)[N+](=O)[O-]", + "NC(=O)C=Cc1ccccc1", + "NC(=O)C1(CC2CC3CC(C2)C1)C3", + "NC(=O)C1C(C2CC1C=C2)C(=O)O", + "NC(=O)c1c(cccc1[N+](=O)[O-])C(=O)O", + "NC(=O)C1C2CCCCC12", + "NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]", + "NC(=O)c1cc(ccc1Cl)[N+](=O)[O-]", + "NC(=O)C1CC1(c2ccccc2)c3ccccc3", + "NC(=O)C1CC1c2ccccc2", + "NC(=O)C1CC21CCC2", + "NC(=O)c1cc2ccccc2oc1=O", + "NC(=O)c1ccc(Br)cc1", + "NC(=O)c1ccc(Br)o1", + "NC(=O)c1ccc(cc1)[N+](=O)[O-]", + "NC(=O)c1ccc(cc1)c2ccccc2", + "NC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O", + "NC(=O)c1ccc(cc1C(=O)O)[N+](=O)[O-]", + "NC(=O)c1ccc(Cl)cc1", + "NC(=O)c1ccc(Cl)cc1Cl", + "NC(=O)c1ccc(F)c(F)c1", + "NC(=O)c1ccc(F)cc1", + "NC(=O)c1ccc(N)cc1", + "NC(=O)C1CCC=CC1", + "NC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3ccccc3", + "NC(=O)c1cccc(Br)c1", + "NC(=O)c1cccc(c1)[N+](=O)[O-]", + "NC(=O)c1cccc2ccccc12", + "NC(=O)C1CCCCC1", + "NC(=O)c1ccccc1[N+](=O)[O-]", + "NC(=O)c1ccccc1Br", + "NC(=O)c1ccccc1C(=O)O", + "NC(=O)c1ccccc1Cl", + "NC(=O)c1ccccc1F", + "NC(=O)c1cccnc1", + "NC(=O)c1ccco1", + "NC(=O)c1cccs1", + "NC(=O)c1ccncc1", + "NC(=O)c1csc2CCCCc12", + "NC(=O)c1nccnc1C(=O)O", + "NC(=O)CC(=O)N", + "NC(=O)CC=O", + "NC(=O)CCC(=O)O", + "NC(=O)CCC(=O)OCC(=C(Cl)Cl)Cl", + "NC(=O)CCCC(=O)O", + "NC(=O)CCCC(=O)OCC#C", + "NC(=O)CCCCCCC(=O)N", + "NC(=O)CCCO", + "NC(=O)CCl", + "NC(=O)CCNC(=O)C(F)(F)F", + "NC(=O)CO", + "NC(=O)CS", + "NC(=O)N", + "NC(=O)NC(=O)C(Cl)(Cl)Cl", + "NC(=O)NC(=O)N", + "NC(=O)NC(CC=O)C(Cl)(Cl)Cl", + "NC(=O)NC=O", + "NC(=O)NN=C", + "NC(=O)NN=C1C(=O)Nc2ccccc12", + "NC(=O)NN=Cc1ccccc1", + "NC(=O)NNC=O", + "NC(=O)NO", + "NC(=O)NS(=O)(=O)N", + "NC(=O)NS(=O)=O", + "NC(=O)O", + "NC(=O)OCCNS(=O)=O", + "NC(=O)ON=C", + "NC(=O)SCC=O", + "NC(=S)N", + "NC(=S)NC(=O)C=C", + "NC(=S)NC(=O)C=Cc1ccc(F)cc1", + "NC(=S)NC(=O)C=Cc1ccccc1", + "NC(=S)NC(=O)C=Cc1ccco1", + "NC(=S)NC(NC(=O)C=C)C(Cl)(Cl)Cl", + "NC(=S)NC(NC(=O)C=Cc1ccccc1)C(Cl)(Cl)Cl", + "NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl", + "NC(=S)NC(NC=O)C(Cl)(Cl)Cl", + "NC(=S)NC=O", + "NC(=S)Nc1ccc(cc1)S(=O)=O", + "NC(=S)NCC=O", + "NC(=S)NN=C", + "NC(=S)NN=C1C(=O)Nc2ccccc12", + "NC(=S)NNC=O", + "NC(=S)SCC=O", + "NC(CO)CO", + "NC(NC(=O)CF)C(Cl)(Cl)Cl", + "NC(NC(=O)N)C(Cl)(Cl)Cl", + "NC(NC=O)C(Br)(Br)Br", + "NC(NC=O)C(Cl)(Cl)Cl", + "NC(NC=O)C=O", + "NC=C", + "NC=C1C(=O)CCCC1=O", + "NC=C1C(=O)CNC1=O", + "NC=C1C(=O)N(C(=O)c2ccccc12)c3ccccc3", + "NC=C1C(=O)NC(=O)NC1=O", + "NC=C1SC(=S)NC1=O", + "NC=O", + "NC=S", + "NC1=CC(=O)c2ccccc2C1=O", + "Nc1ccc([N+](=O)[O-])c2nonc12", + "Nc1ccc(Br)cc1", + "Nc1ccc(Br)cc1C=O", + "Nc1ccc(C=O)cc1", + "Nc1ccc(cc1)[N+](=O)[O-]", + "Nc1ccc(cc1)C(=O)O", + "Nc1ccc(cc1)S(=O)(=O)N", + "Nc1ccc(cc1)S(=O)=O", + "Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]", + "Nc1ccc(Cl)c(Cl)c1", + "Nc1ccc(Cl)cc1", + "Nc1ccc(Cl)cc1C=O", + "Nc1ccc(F)cc1", + "Nc1ccc(I)cc1", + "Nc1ccc(O)cc1", + "Nc1ccc2ccccc2c1", + "Nc1cccc(c1)[N+](=O)[O-]", + "Nc1cccc(c1)C(=O)O", + "Nc1cccc(c1)C(F)(F)F", + "Nc1cccc(Cl)c1", + "Nc1cccc(O)c1", + "NC1CCCC1", + "Nc1cccc2ccccc12", + "Nc1cccc2cccnc12", + "NC1CCCCC1", + "Nc1ccccc1[N+](=O)[O-]", + "Nc1ccccc1C(=O)O", + "Nc1ccccc1Cl", + "Nc1ccccc1O", + "Nc1ccccn1", + "Nc1cnc2ccccc2n1", + "Nc1cnon1", + "Nc1nc(Cl)nc(Cl)n1", + "Nc1nc(cs1)c2ccccc2", + "Nc1ncccn1", + "Nc1nccs1", + "Nc1ncn[nH]1", + "Nc1ncnc(Cl)n1", + "Nc1ncnc(n1)N2CCOCC2", + "Nc1ncncn1", + "Nc1nncs1", + "NCC(=O)N", + "NCC(=O)NN=C", + "NCC(=O)O", + "NCC(O)CO", + "NCC=C", + "NCC=O", + "NCc1ccccc1", + "NCc1ccco1", + "NCc1ccncc1", + "NCCC(=O)O", + "NCCC=O", + "NCCCC(=O)O", + "NCCCO", + "NCCN", + "NCCO", + "NCCS", + "NCN1C(=O)c2ccccc2C1=O", + "NCN1C(=O)CCC1=O", + "NCn1cnc2ccccc12", + "NCn1nnc2ccccc12", + "NN", + "NN=C", + "NN=C1C(=O)NC(=O)NC1=O", + "NN=C1C(=O)NC(=S)NC1=O", + "NN=C1C(=O)Nc2ccccc12", + "NN=C1C(C(=NN)c2ccccc12)c3ccccc3", + "NN=C1C=NN(C1=O)c2ccccc2", + "NN=C1C=NN(C1=O)c2nc(cs2)c3ccccc3", + "NN=C1C=NNC1=O", + "NN=CN=N", + "NN=N", + "Nn1cnnc1", + "NNC(=O)c1ccccc1", + "NNC(=O)CO", + "NNC(=O)N", + "NNC(=S)N", + "NNC=O", + "NNc1ccccc1", + "NNS(=O)=O", + "NS", + "NS(=O)(=O)c1ccc(Br)cc1", + "NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]", + "NS(=O)(=O)c1ccc(cc1)c2ccccc2", + "NS(=O)(=O)c1ccc(Cl)cc1", + "NS(=O)(=O)c1cccc2nsnc12", + "NS(=O)(=O)c1ccccc1", + "NS(=O)(=O)c1ccccc1[N+](=O)[O-]", + "NS(=O)=O", + "NS=O", + "NS(c1ccccc1[N+](=O)[O-])", # NSc1ccccc1[N+](=O)[O-] + "O", + "O[NH2]=O", + "O=[SH2]=O", + "O=C(C(=O)c1ccccc1)c2ccccc2", + "O=C(C=Cc1ccccc1)c2ccccc2", + "O=C(c1ccccc1)c2ccccc2", + "O=C(c1ccccc1)c2cnncc2", + "O=C(NN=Cc1ccccc1)c2ccccc2", + "O=C(NNC(=O)c1ccccc1)c2ccccc2", + "O=c1[nH][nH]c(=O)c2ccccc12", + "O=c1[nH]c(=O)[nH]c(=O)[nH]1", + "O=c1[nH]c(=O)c2[nH]cnc2[nH]1", + "O=c1[nH]c(=O)c2cc3c(=O)[nH]c(=O)c3cc12", + "O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1", + "O=c1[nH]c(nc2ccccc12)c3ccccc3", + "O=c1[nH]c2ccccc2[nH]1", + "O=c1[nH]c2ccccc2o1", + "O=c1[nH]cnc2ccccc12", + "O=c1[nH]cnc2n(cnc12)C3CCCO3", + "O=c1[nH]cnc2sc3CCCCc3c12", + "O=c1[nH]ncc2ccccc12", + "O=C1C(=Cc2ccccc12)c3ccccc3", + "O=C1C(C(=O)c2ccccc12)C3=CC(C(N=N3)c4ccccc4)c5ccccc5", + "O=C1C(C(=O)c2ccccc12)c3ccccc3", + "O=c1c(coc2ccccc12)c3ccc4OCCOc4c3", + "O=c1c(coc2ccccc12)c3ccccc3", + "O=c1c(coc2ccccc12)c3nc4ccccc4[nH]3", + "O=C1C=C(C(=O)c2ccccc12)c3ccccc3", + "O=C1C=CC(=O)C=C1", + "O=C1C=CC(=O)c2ccccc12", + "O=C1C=CC(=O)N1c2ccccc2", + "O=C1C2C(C(C=CC2c3ccccc3)c4ccccc4)C(=O)N1c5ccccc5", + "O=C1C2C(C3C=CC2C4C3C(=O)N(C4=O)c5ccccc5)C(=O)N1c6ccccc6", + "O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1c6ccccc6", + "O=C1C2C3CC(C=C3)C2C(=O)N1c4ccccc4", + "O=C1C2C3OC(C=C3)C2C(=O)N1c4ccccc4", + "O=c1c2cccc3cccc(c4nc5ccccc5n14)c32", + "O=C1c2ccccc2C(=O)c3ccccc13", + "O=C1c2ccccc2C(c3ccccc3)(c4ccccc4)c5ccccc15", + "O=C1c2ccccc2-c3ccccc13", + "O=C1c2ccccc2-c3ncnc4cccc1c34", + "O=C1C2CN3CC1CN(C2)C3", + "O=C1CC(=O)c2ccccc12", + "O=C1CC(=O)NC(=O)N1", + "O=C1CC(CN1)c2ccccc2", + "O=C1CC(N2CCCC2)C(=O)N1c3ccccc3", + "O=C1CC(N2CCCCC2)C(=O)N1c3ccccc3", + "O=C1CC(N2CCN(CC2)C3CC(=O)N(C3=O)c4ccccc4)C(=O)N1c5ccccc5", + "O=C1CC(N2CCN(CC2)c3ccccc3)C(=O)N1c4ccccc4", + "O=C1CC(N2CCN(CC2)c3ncccn3)C(=O)N1c4ccccc4", + "O=C1CC(N2CCNCC2)C(=O)N1c3ccccc3", + "O=C1CC(N2CCOCC2)C(=O)N1c3ccccc3", + "O=c1cc[nH]c(=O)[nH]1", + "O=c1cc[nH]cn1", + "O=c1cc[nH]n1c2ccccc2", + "O=C1CC=NN1c2ccccc2", + "O=C1Cc2ccccc2N1", + "O=C1CCC(=O)N1", + "O=C1CCC(=O)N1c2cccc3ccccc23", + "O=C1CCC(=O)N1c2ccccc2", + "O=C1CCC(O1)c2ccccc2", + "O=c1ccc2c(c3ccccc3)c4ccccc4oc2c1", + "O=c1ccc2ccccc2[nH]1", + "O=c1ccc2ccccc2o1", + "O=c1ccc2ccccc2s1", + "O=C1CCCC(=O)C1", + "O=c1cccc[nH]1", + "O=C1CCCC=C1", + "O=C1CCCC1", + "O=C1CCCc2[nH]ncc12", + "O=C1CCCC2=C1C(C=CN2)c3ccccc3", + "O=C1CCCC2=C1C(C=CO2)c3ccccc3", + "O=C1CCCC2=C1C(Nc3ccc4ccccc4c23)c5ccccc5", + "O=C1CCCC2=C1C(Nc3ccc4ncccc4c23)c5ccccc5", + "O=C1CCCc2c1[nH]c3ccccc23", + "O=C1CCCc2ccsc12", + "O=C1CCCc2nc3ccccc3cc12", + "O=C1CCCCC1", + "O=C1CCCCCN1", + "O=c1cccco1", + "O=C1CCCN1", + "O=C1CCCN1c2ccccc2", + "O=C1CCCO1", + "O=c1ccn(C2CCCO2)c(=O)[nH]1", + "O=C1CCN2C(=C1)Nc3ccccc23", + "O=c1ccnc[nH]1", + "O=c1ccnc2ccccn12", + "O=c1ccoc2ccccc12", + "O=c1cn[nH]c(=O)[nH]1", + "O=c1cn[nH]c(=S)[nH]1", + "O=c1cnc2ccccc2[nH]1", + "O=C1CNc2ccccc2N1", + "O=C1CNCC(=O)N1", + "O=C1CSC(=S)N1", + "O=C1CSC(N1)c2ccccc2", + "O=C1CS(c2ccccc12)", # O=C1CSc2ccccc12 + "O=C1CS(c2ccccc2N1)", # O=C1CSc2ccccc2N1 + "O=C1N(C(=O)c2cccc3cccc1c23)c4ccccc4", + "O=C1N(C(=O)c2ccccc12)c3ccccc3", + "O=c1n(c2ccccc2)c(=O)c3cc4c(=O)n(c5ccccc5)c(=O)c4cc13", + "O=c1n(cnc2ccccc12)c3ccccc3", + "O=C1NC(=O)C=C1", + "O=C1NC(=O)C2(CCCCC2)N1", + "O=C1NC(=O)C2C1C3C=CC2C4C3C(=O)NC4=O", + "O=C1NC(=O)C2C1C3c4ccccc4C2c5ccccc35", + "O=C1NC(=O)C2C3CC(C=C3)C21", + "O=C1NC(=O)C2C3OC(C=C3)C21", + "O=C1NC(=O)c2ccc(N3CCOCC3)c4cccc1c24", + "O=C1NC(=O)c2cccc3cccc1c23", + "O=C1NC(=O)c2ccccc12", + "O=C1NC(=S)SC1=C2C(=O)Nc3ccccc23", + "O=C1NC(=S)SC1=C2Nc3ccccc3S2", + "O=C1NC(=S)SC1=C2SC(=S)NC2=O", + "O=C1NC(=S)SC1=Cc2ccccc2", + "O=C1NC(c2ccccc12)(c3ccccc3)c4ccccc4", + "O=c1nc[nH]c2ccccc12", + "O=C1NC=CC(N1)c2ccccc2", + "O=C1Nc2cccc3cccc1c23", + "O=C1Nc2ccccc2C1=C3SC(=S)N(C3=O)c4ccccc4", + "O=C1Nc2ccccc2C1=O", + "O=C1NC2NC(=O)NC2N1", + "O=C1NCc2ccccc12", + "O=c1nccc[nH]1", + "O=C1NCCc2c1[nH]c3ccccc23", + "O=c1ncccn1c2ccccc2", + "O=C1NCCN1c2cccc3ccccc23", + "O=C1NCCN1c2ccccc2", + "O=C1NN=C(CC1c2c[nH]c3ccccc23)c4ccccc4", + "O=C1OC(=O)c2ccccc12", + "O=C1OC(c2ccccc12)(c3ccccc3)c4ccccc4", + "O=c1oc(nc2ccccc12)c3ccccc3", + "O=C1OC2(CCCCC2)C=C1", + "O=c1oc2ccccc2c3[nH]nnc13", + "O=C1OCc2ccccc12", + "O=c1occcc1C2=Nc3ccccc3SC(C2)c4ccccc4", + "O=c1occcc1C2=NCCSC(C2)c3ccccc3", + "O=c1ocnc2ccccc12", + "O=CC(=O)c1ccccc1", + "O=CC(C=O)C1CCCCC1", + "O=CC(c1ccccc1)c2ccccc2", + "O=CC(Cc1ccccc1)C=O", + "O=CC=O", + "O=CC1(CC2CC3C1)CC(C2)CC3", + "O=CC1(CC2CC3CC(C2)C1)C3", + "O=CC1C(C=O)C2c3ccccc3C1c4ccccc24", + "O=CC1C(C=O)N2C(C(C=O)C(C=O)N2C1c3ccccc3)c4ccccc4", + "O=Cc1c[nH]c2nc3ccccc3nc12", + "O=CC1C2CCCCC12", + "O=CC1CC1", + "O=CC1CC1(c2ccccc2)c3ccccc3", + "O=CC1CC1c2ccccc2", + "O=CC1CC21CCC2", + "O=Cc1cc2ccccc2oc1=O", + "O=Cc1ccc(C=O)c(C=O)c1", + "O=Cc1ccc(C=O)cc1", + "O=Cc1ccc(cc1)c2ccccc2", + "O=Cc1ccc(cc1)S(=O)=O", + "O=Cc1ccc(cc1C=O)C(=O)c2ccc(C=O)c(C=O)c2", + "O=Cc1ccc2ccccc2c1", + "O=Cc1cccc(C=O)c1", + "O=Cc1cccc(c1)S(=O)=O", + "O=CC1CCCC1", + "O=Cc1cccc2cccc(C=O)c12", + "O=Cc1cccc2ccccc12", + "O=CC1CCCCC1", + "O=Cc1ccccc1C=O", + "O=Cc1ccccc1S(=O)=O", + "O=Cc1ccccn1", + "O=Cc1cccnc1", + "O=Cc1ccco1", + "O=Cc1cccs1", + "O=Cc1ccn[nH]1", + "O=Cc1ccncc1", + "O=Cc1ccsc1", + "O=Cc1cn[nH]c1", + "O=Cc1cncs1", + "O=Cc1csc2C(=O)CCCc12", + "O=Cc1csc2CCCCc12", + "O=CCC#N", + "O=CCC(NC=O)c1ccccc1", + "O=CCC(S(c1ccccc1))C=O", # O=CCC(Sc1ccccc1)C=O + "O=CCC=O", + "O=CCC1(C(=O)c2ccccc2C1=O)c3ccccc3", + "O=CCC1(CC2CC3CC(C2)C1)C3", + "O=CCc1cccc2ccccc12", + "O=CCc1ccccc1", + "O=CCc1ccccc1C=O", + "O=CCCC(=O)OCC=O", + "O=CCCC=O", + "O=CCCc1c[nH]c2ccccc12", + "O=CCCc1ccccc1", + "O=CCCCC=O", + "O=CCCCc1ccccc1", + "O=CCCCCC=O", + "O=CCCCCCCC=O", + "O=CCCCNC(=S)SCC=O", + "O=CCCNC(=S)SCC=O", + "O=CCn1ccc(=NCc2ccccc2)cc1", + "O=CCNC(=O)SCC=O", + "O=CCNC(=S)SCC=O", + "O=CCNC=O", + "O=CCOC(=O)CCS(=O)=O", + "O=CCOC=O", + "O=CCSC(=S)Nc1ccccc1", + "O=CCSC(=S)NCc1ccccc1", + "O=CCSC(CC=O)C=O", + "O=CN1CCc2ccccc12", + "O=CN1CCCC1", + "O=CN1CCCCC1", + "O=CN1CCCCCC1", + "O=CN1CCNCC1", + "O=CN1CCOCC1", + "O=Cn1cnc2ccccc12", + "O=Cn1nnc2ccccc12", + "O=CNC=S", + "O=CNc1cc2CCCCc2s1", + "O=CNc1ccc(cc1)S(=O)=O", + "O=CNc1ccc(CCc2ccccc2)cc1", + "O=CNc1ccc(S(c2ccccc2))cc1", # O=CNc1ccc(Sc2ccccc2)cc1 + "O=CNc1ccc2ccccc2c1", + "O=CNc1cccc2ccccc12", + "O=CNC1CCCCC1", + "O=CNc1ccccc1c2nc3ccccc3s2", + "O=CNc1nc2ccccc2s1", + "O=CNCCCCCCNC=O", + "O=CNCCCCNC=O", + "O=CNCCNC=O", + "O=CNCCOC=O", + "O=CNCNC=O", + "O=CNCOC=O", + "O=CNN=C1C(=O)Nc2ccccc12", + "O=CNN=C1CCCC1", + "O=CNN=C1CCCCC1", + "O=CNN=CC=Cc1ccccc1", + "O=CNN=CC=NNC=O", + "O=CNN=Cc1c[nH]c2ccccc12", + "O=CNN=Cc1ccc(cc1)c2ccccc2", + "O=CNN=Cc1ccc[nH]1", + "O=CNN=Cc1ccc2OCOc2c1", + "O=CNN=Cc1cccc2ccccc12", + "O=CNN=Cc1ccccc1", + "O=CNN=Cc1cccnc1", + "O=CNN=Cc1ccco1", + "O=CNN=Cc1cccs1", + "O=CNN=Cc1ccncc1", + "O=CNN=Cc1nc2ccccc2[nH]1", + "O=CNn1cnnc1", + "O=CNNC(=S)NC=O", + "O=CNNC=O", + "O=CNNS(=O)=O", + "O=CNS(=O)=O", + "O=COc1ccc2ccccc2c1", + "O=COc1ccccc1", + "O=COCC#C", + "O=P1OCCCO1", + "O=S(=O)(c1ccccc1)c2ccccc2", + "O=S(=O)c1ccc(cc1)C2CCCCC2", + "O=S(=O)c1ccc(S(c2ccc(cc2)S(=O)=O))cc1", # O=S(=O)c1ccc(Sc2ccc(cc2)S(=O)=O)cc1 + "O=S(=O)c1ccc2ccccc2c1", + "O=S(=O)c1cccc2nsnc12", + "O=S(=O)c1ccccc1", + "O=S(=O)C1CCS(=O)(=O)C1", + "O=S(=O)N1CCCCC1", + "O=S(=O)N1CCNCC1", + "O=S(=O)N1CCOCC1", + "O=S(=O)n1cnc2ccccc12", + "O=S(=O)Nc1cccc2cccnc12", + "O=S(=O)NC1CCCCC1", + "O=S(=O)Nc1ccccn1", + "O=S(=O)Nc1cnc2ccccc2n1", + "O=S(=O)Nc1nccs1", + "O=S(=O)Oc1ccccc1", + "O=S1(=O)c2ccccc2-c3ccccc31", + "O=S1(=O)CC(CS(=O)(=O)C1)c2ccccc2", + "O=S1(=O)CCC=C1", + "O=S1(=O)CCCC1", + "O1C=CC(c2cn[nH]c12)c3ccccc3", + "OC(=O)C(F)(F)F", + "OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F", + "OC(=O)C=C", + "OC(=O)C=CC(=O)NNC=O", + "OC(=O)C=Cc1ccccc1", + "OC(=O)C1(CC2CC3CC(C2)C1)C3", + "OC(=O)C1C(C=O)C2c3ccccc3C1c4ccccc24", + "OC(=O)C1C2CCCCC12", + "OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]", + "OC(=O)c1cc(ccc1C=O)[N+](=O)[O-]", + "OC(=O)C1CC1c2ccccc2", + "OC(=O)C1CC2c3ccccc3C1c4ccccc24", + "OC(=O)C1CC2CC1C=C2", + "OC(=O)c1cc2ccccc2[nH]1", + "OC(=O)c1ccc(C=O)c(C=O)c1", + "OC(=O)c1ccc(C=O)cc1", + "OC(=O)c1ccc(cc1)[N+](=O)[O-]", + "OC(=O)c1ccc(cc1)C(=O)O", + "OC(=O)c1ccc(cc1)c2ccccc2", + "OC(=O)c1ccc(cc1)S(=O)=O", + "OC(=O)c1ccc(Cl)cc1", + "OC(=O)c1ccc(Cl)cc1Cl", + "OC(=O)c1ccc(NC(=S)NCC(Cl)(Cl)Cl)cc1", + "OC(=O)c1ccc(NC(=S)SCC=O)cc1", + "OC(=O)c1ccc(NC=O)cc1", + "OC(=O)c1ccc(O)cc1", + "OC(=O)c1ccc(O)cc1C(=O)O", + "OC(=O)C1CCC=CC1", + "OC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3ccccc3", + "OC(=O)c1cccc([N+](=O)[O-])c1C=O", + "OC(=O)c1cccc(Br)c1", + "OC(=O)c1cccc(c1)[N+](=O)[O-]", + "OC(=O)c1cccc(c1)C(=O)O", + "OC(=O)c1cccc(NC(=S)NCC(Cl)(Cl)Cl)c1", + "OC(=O)c1cccc(NC=O)c1", + "OC(=O)c1cccc(NS(=O)=O)c1", + "OC(=O)c1cccc2ccccc12", + "OC(=O)c1ccccc1", + "OC(=O)c1ccccc1C(=O)O", + "OC(=O)c1ccccc1C=O", + "OC(=O)c1ccccc1NC(=S)NCC(Cl)(Cl)Cl", + "OC(=O)c1ccccc1NC=O", + "OC(=O)c1ccccc1O", + "OC(=O)C1CCCN1", + "OC(=O)c1ccco1", + "OC(=O)c1cccs1", + "OC(=O)c1cnccn1", + "OC(=O)c1csc2CCCCc12", + "OC(=O)c1nccnc1C=O", + "OC(=O)CC(=O)O", + "OC(=O)CC1(CC2CC3CC(C2)C1)C3", + "OC(=O)Cc1ccccc1", + "OC(=O)CCC(=O)NNC=O", + "OC(=O)CCC(=O)O", + "OC(=O)CCC=NNC=O", + "OC(=O)CCC=O", + "OC(=O)CCc1c[nH]c2ccccc12", + "OC(=O)CCc1ccccc1", + "OC(=O)CCCC(=O)O", + "OC(=O)CCCC=O", + "OC(=O)CCCCC=O", + "OC(=O)CCCCCNC=O", + "OC(=O)CCCCCNS(=O)=O", + "OC(=O)CCCNC=O", + "OC(=O)CCCNS(=O)=O", + "OC(=O)CCNC(=S)SCC=O", + "OC(=O)CCNC=O", + "OC(=O)CCNS(=O)=O", + "OC(=O)CCS(=O)=O", + "OC(=O)CNC(=S)SCC=O", + "OC(=O)CNC=O", + "OC(=O)CNCC(=O)O", + "OC(=O)CNS(=O)=O", + "OC(=O)CS", + "OC(=O)CS(=O)=O", + "OC(=O)CSC(CC=O)C=O", + "OC(=O)NC(=O)CCBr", + "OC(C(F)(F)F)C(F)(F)F", + "OC(C=O)(c1ccc(Br)cc1)c2ccc(Br)cc2", + "OC(C=O)(c1ccccc1)C(F)(F)F", + "OC(C=O)(c1ccccc1)c2ccccc2", + "OC(CC=C)CC=C", + "OC(F)(F)C(F)Cl", + "OC(F)(F)C(F)F", + "OC(F)F", + "OC(NC=O)C(Br)(Br)Br", + "OC(NC=O)C(Cl)(Cl)Cl", + "OC=O", + "OC1(CC2CC3CC(C2)C1)C3", + "OC1C(=O)Nc2ccccc12", + "Oc1c(Br)cccc1Br", + "Oc1c(C=O)c(=O)oc2ccccc12", + "Oc1c(CC=C)cccc1C=NNC=O", + "Oc1c(Cl)cc(Cl)cc1C=N", + "Oc1c(F)c(F)c(O)c(F)c1F", + "Oc1c(F)c(F)cc(F)c1F", + "Oc1cc(=O)[nH]cn1", + "Oc1cc(=O)oc2ccccc12", + "Oc1cc(=O)sc2ccccc12", + "Oc1cc(cc2ccccc12)S(=O)(=O)O", + "Oc1cc(O)cc(O)c1", + "Oc1ccc(Br)cc1", + "Oc1ccc(Br)cc1Br", + "Oc1ccc(Br)cc1C=N", + "Oc1ccc(C=N)c(O)c1", + "Oc1ccc(C=N)cc1", + "Oc1ccc(C=N)cc1O", + "Oc1ccc(C=NNC=O)c(O)c1", + "Oc1ccc(C=NNC=O)cc1", + "Oc1ccc(C=O)cc1", + "Oc1ccc(C=O)cc1O", + "Oc1ccc(cc1)[N+](=O)[O-]", + "Oc1ccc(cc1)C(=O)c2ccccc2", + "Oc1ccc(cc1)C(=O)NN=Cc2ccccc2", + "Oc1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccc(O)cc4", + "Oc1ccc(cc1)C(O)(c2ccccc2)c3ccccc3", + "Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2", + "Oc1ccc(cc1)S(=O)=O", + "Oc1ccc(cc1C=N)[N+](=O)[O-]", + "Oc1ccc(cc1C=NNC=O)[N+](=O)[O-]", + "Oc1ccc(CCC=O)cc1", + "Oc1ccc(Cl)cc1", + "Oc1ccc(Cl)cc1C=N", + "Oc1ccc(Cl)cc1C=NNC=O", + "Oc1ccc(Cl)cc1C=O", + "Oc1ccc(Cl)cc1Cl", + "Oc1ccc(F)cc1", + "Oc1ccc(NC=O)cc1", + "Oc1ccc(O)cc1", + "Oc1ccc2[nH]c3CCCCc3c2c1", + "Oc1ccc2c(=O)ccoc2c1", + "Oc1ccc2C(=O)OC(=O)c2c1", + "Oc1ccc2ccccc2c1", + "Oc1ccc2ccccc2c1C=N", + "Oc1ccc2ccccc2c1C=Nc3ccccc3", + "Oc1ccc2ccccc2c1C=NNC=O", + "Oc1ccc2ccccc2c1Cc3c(O)ccc4ccccc34", + "Oc1ccc2ccccc2c1Cc3ccccc3", + "Oc1cccc(C=N)c1", + "Oc1cccc(C=O)c1", + "Oc1cccc(c1)[N+](=O)[O-]", + "Oc1cccc(CC=O)c1", + "Oc1cccc(NC(=S)NCC(Cl)(Cl)Cl)c1", + "Oc1cccc(NC=O)c1", + "Oc1cccc(O)c1", + "Oc1cccc(O)c1O", + "OC1CCCC1", + "Oc1cccc2ccccc12", + "Oc1cccc2cccnc12", + "OC1CCCCC1", + "Oc1ccccc1[N+](=O)[O-]", + "Oc1ccccc1Br", + "Oc1ccccc1C=N", + "Oc1ccccc1C=Nc2ccccc2", + "Oc1ccccc1C=NNC=O", + "Oc1ccccc1C=O", + "Oc1ccccc1Cc2ccccc2", + "Oc1ccccc1Cl", + "Oc1ccccc1F", + "Oc1ccccc1I", + "Oc1ccccc1NC(=S)NCC(Cl)(Cl)Cl", + "Oc1ccccc1NC=O", + "Oc1ccccc1O", + "Oc1ccccc1S(=O)(=O)O", + "Oc1cccnc1", + "OC1CCS(=O)(=O)C1", + "OCC#C", + "OCC(=O)c1ccc(Br)cc1", + "OCC(=O)c1ccc(cc1)[N+](=O)[O-]", + "OCC(=O)c1ccc(Cl)cc1", + "OCC(=O)c1ccccc1", + "OCC(=O)NC(=O)O", + "OCC(=O)NN=C", + "OCC(=O)NN=C1C(=O)Nc2ccc(cc12)[N+](=O)[O-]", + "OCC(=O)NN=C1C(=O)Nc2ccccc12", + "OCC(=O)NN=CC=C", + "OCC(=O)NN=CC=Cc1cccc(c1)[N+](=O)[O-]", + "OCC(=O)NN=Cc1c(Cl)cccc1Cl", + "OCC(=O)NN=Cc1c(O)ccc2ccccc12", + "OCC(=O)NN=Cc1cc(ccc1O)[N+](=O)[O-]", + "OCC(=O)NN=Cc1cc(I)ccc1O", + "OCC(=O)NN=Cc1cc(N=Nc2ccccc2)ccc1O", + "OCC(=O)NN=Cc1cc2ccccc2nc1Cl", + "OCC(=O)NN=Cc1cc2OCOc2cc1[N+](=O)[O-]", + "OCC(=O)NN=Cc1ccc(O)c(c1)[N+](=O)[O-]", + "OCC(=O)NN=Cc1ccc(O)cc1", + "OCC(=O)NN=Cc1ccc(s1)[N+](=O)[O-]", + "OCC(=O)NN=Cc1cccc(c1)[N+](=O)[O-]", + "OCC(=O)NN=Cc1cccc(O)c1", + "OCC(=O)NN=Cc1cccc2ccccc12", + "OCC(=O)NN=Cc1ccccc1", + "OCC(=O)NN=Cc1ccccc1[N+](=O)[O-]", + "OCC(=O)NN=Cc1ccccc1Cl", + "OCC(=O)NN=Cc1ccccc1O", + "OCC(=O)NNC=O", + "OCC(=O)O", + "OCC(=O)OCC=O", + "OCC(c1ccccc1)c2ccccc2", + "OCC(Cl)(Cl)Cl", + "OCC(CO)(CO)NC=O", + "OCC(F)(F)F", + "OCC(O)CNS(=O)(=O)O", + "OCC=C", + "OCC=O", + "OCc1cccc(Br)c1", + "OCc1ccccc1", + "OCc1ccccc1C(=O)Cc2ccccc2", + "OCc1ccccc1C=O", + "OCc1nc2ccccc2[nH]1", + "OCC1OCC(O)C(O)C1O", + "OCC1OCC(O)C1O", + "OCCC(O)c1ccc(cc1)[N+](=O)[O-]", + "OCCc1ccccc1", + "OCCCC=O", + "OCCCl", + "OCCCNC=O", + "OCCF", + "OCCN(CCO)S(=O)=O", + "OCCNC=O", + "OCCNCCO", + "OCCNS(=O)=O", + "OCCO", + "OCCOC=O", + "OCCS", + "OCCS(=O)=O", + "ON(=O)c1ccccc1", + "ON=C", + "ONC=O", + "OP(=O)(O)O", + "OS(=O)(=O)c1ccc(NN=C(C=O)C=O)cc1", + "OS(=O)(=O)c1ccc(NN=Cc2ccccc2)cc1", + "OS(=O)(=O)c1ccccc1", + "OS(=O)(=O)CCCS", + "OS(=O)(=O)CCS", + "OS(=O)=O", + "S", + "S=C(Nc1ccccc1)Nc2ccccc2", + "S=c1[nH]c2ccccc2[nH]1", + "S=c1[nH]c2ccccc2o1", + "S=c1[nH]c2ccccc2s1", + "S=C1NC=CC(N1)c2ccccc2", + "SC(=N)NN=C", + "SC(=O)c1ccccc1", + "SC(NC=O)C(Cl)(Cl)Cl", + "SC=O", + "S(c1ccccc1)", # Sc1ccccc1 + "S(c1nc2ccccc2s1)", # Sc1nc2ccccc2s1 + "SCC(=O)NN=C", + "SCC=O", + "SCc1ccccc1", + "SCCC=O", + "SCCS", + "SCCS(=O)=O", + ] + self._feature_names = patterns + super().__init__( + patterns=patterns, + count=count, + sparse=sparse, + n_jobs=n_jobs, + batch_size=batch_size, + verbose=verbose, + ) + + def get_feature_names_out(self, input_features=None) -> np.ndarray: # noqa: ARG002 + """ + Get fingerprint output feature names. They are raw SMARTS patterns + used as feature definitions. + + Parameters + ---------- + input_features : array-like of str or None, default=None + Unused, kept for scikit-learn compatibility. + + Returns + ------- + feature_names_out : ndarray of str objects + Klekota-Roth feature names. + """ + return np.asarray(self._feature_names, dtype=object) + + def transform( + self, X: Sequence[str | Mol], copy: bool = False + ) -> np.ndarray | csr_array: + """ + Compute Klekota-Roth fingerprints. + + Parameters + ---------- + X : {sequence, array-like} of shape (n_samples,) + Sequence containing SMILES strings or RDKit ``Mol`` objects. + + copy : bool, default=False + Copy the input X or not. + + Returns + ------- + X : {ndarray, sparse matrix} of shape (n_samples, 4860) + Array with fingerprints. + """ + return super().transform(X, copy) diff --git a/benchmarking/tanimoto_comparison.py b/benchmarking/tanimoto_comparison.py index e058b744..d977eea2 100644 --- a/benchmarking/tanimoto_comparison.py +++ b/benchmarking/tanimoto_comparison.py @@ -159,7 +159,7 @@ def measure_time( def plot_results() -> None: """ - Plot timing results for scikit-fingerprints vs RDKit and save as PNG. + Plot timing results for scikit-fingerprints vs RDKit and save as PNG or PDF. """ try: df = pd.read_csv(RESULT_CSV_PATH) From 148432f9b7bdd47a83902f63e2e793912d8308b0 Mon Sep 17 00:00:00 2001 From: AStaniszewski Date: Mon, 23 Mar 2026 09:02:07 +0100 Subject: [PATCH 2/2] Move timing utils to a separate directory. Simplify FP calls. --- benchmarking/klekota_roth_comparison.py | 55 ++++++++----------------- benchmarking/tanimoto_comparison.py | 31 ++------------ benchmarking/utils/__init__.py | 1 + benchmarking/utils/timing.py | 18 ++++++++ 4 files changed, 40 insertions(+), 65 deletions(-) create mode 100644 benchmarking/utils/__init__.py create mode 100644 benchmarking/utils/timing.py diff --git a/benchmarking/klekota_roth_comparison.py b/benchmarking/klekota_roth_comparison.py index 30f0b4fd..35fa8638 100644 --- a/benchmarking/klekota_roth_comparison.py +++ b/benchmarking/klekota_roth_comparison.py @@ -1,17 +1,15 @@ """ -Klekota-Roth SKFP vs CDK benchmark. +Klekota-Roth scikit-fingerprints vs CDK benchmark. """ import csv import os -import time import warnings -from collections.abc import Callable import joblib -import numpy as np import pandas as pd from benchmarking.naive_fp_klekota_roth import NaiveSkfpKlekotaRothFingerprint +from benchmarking.utils.timing import measure_time from CDK_pywrapper import CDK, FPType from matplotlib import pyplot as plt from rdkit import Chem @@ -47,41 +45,18 @@ def main(): plot_results() -def measure_fp_time( - func: Callable[[list[str]], None], smiles_list: list[str], label: str -) -> tuple[float, float]: - """ - Measure the average execution time of a function over N_REPEATS. - """ - times: list[float] = [] - print(f"Benchmarking {label} Klekota-Roth FP computation...") - - for _ in range(N_REPEATS): - start = time.time() - func(smiles_list) - end = time.time() - times.append(end - start) - - mean_time = np.mean(times) - std_time = np.std(times) - - return mean_time, std_time - - def skfp_kr(smiles_list: list[str]) -> None: """ - Klekota-Roth fingerprint (optimized SKFP implementation) + Klekota-Roth fingerprint (optimized scikit-fingerprints implementation) """ - kr_fp = KlekotaRothFingerprint(n_jobs=NUM_THREADS) - _ = kr_fp.transform(smiles_list) + KlekotaRothFingerprint(n_jobs=NUM_THREADS).transform(smiles_list) def naive_skfp_kr(smiles_list: list[str]) -> None: """ - Klekota-Roth fingerprint (naive SKFP implementation) + Klekota-Roth fingerprint (naive scikit-fingerprints implementation) """ - kr_fp = NaiveSkfpKlekotaRothFingerprint(n_jobs=NUM_THREADS) - _ = kr_fp.transform(smiles_list) + NaiveSkfpKlekotaRothFingerprint(n_jobs=NUM_THREADS).transform(smiles_list) def cdk_kr(smiles_list: list[str]) -> None: @@ -89,8 +64,7 @@ def cdk_kr(smiles_list: list[str]) -> None: Klekota-Roth fingerprint (CDK implementation) """ mols = [Chem.MolFromSmiles(smiles) for smiles in smiles_list] - cdk = CDK(fingerprint=FPType.KRFP) - _ = cdk.calculate(mols, show_banner=False, njobs=NUM_THREADS) + CDK(fingerprint=FPType.KRFP).calculate(mols, show_banner=False, njobs=NUM_THREADS) def run_benchmark(): @@ -140,11 +114,18 @@ def run_benchmark(): print(f"Processing {n} molecules...") subset = smiles[:n] - skfp_mean, skfp_std = measure_fp_time(skfp_kr, subset, "scikit-fingerprints") - naive_skfp_mean, naive_skfp_std = measure_fp_time( - naive_skfp_kr, subset, "naive scikit-fingerprints" + skfp_mean, skfp_std = measure_time( + skfp_kr, subset, label="scikit-fingerprints", iterations=N_REPEATS + ) + naive_skfp_mean, naive_skfp_std = measure_time( + naive_skfp_kr, + subset, + label="naive scikit-fingerprints", + iterations=N_REPEATS, + ) + cdk_mean, cdk_std = measure_time( + cdk_kr, subset, label="CDK", iterations=N_REPEATS ) - cdk_mean, cdk_std = measure_fp_time(cdk_kr, subset, "CDK") skfp_per_mol = (skfp_mean / n) * 1000 naive_skfp_per_mol = (naive_skfp_mean / n) * 1000 diff --git a/benchmarking/tanimoto_comparison.py b/benchmarking/tanimoto_comparison.py index d977eea2..b41df66b 100644 --- a/benchmarking/tanimoto_comparison.py +++ b/benchmarking/tanimoto_comparison.py @@ -4,12 +4,11 @@ import csv import os.path -import time -from collections.abc import Callable import joblib import numpy as np import pandas as pd +from benchmarking.utils import measure_time from matplotlib import pyplot as plt from rdkit import Chem from rdkit.Chem.rdFingerprintGenerator import GetMorganGenerator @@ -97,7 +96,7 @@ def benchmark_skfp(smiles: list[str]) -> tuple[float, float]: mean_tanimoto, std_tanimoto = measure_time( func=bulk_tanimoto_binary_similarity, data=fps, - desc="scikit-fingerprints Tanimoto", + label="scikit-fingerprints Tanimoto", iterations=N_REPEATS, ) @@ -126,37 +125,13 @@ def bulk_tanimoto_similarity_rdkit(fps: list) -> np.ndarray: mean_tanimoto, std_tanimoto = measure_time( func=bulk_tanimoto_similarity_rdkit, data=fps, - desc="RDKit Tanimoto", + label="RDKit Tanimoto", iterations=N_REPEATS, ) return mean_tanimoto, std_tanimoto -def measure_time( - func: Callable, - data: list[str] | np.ndarray | list[object], - desc: str, - iterations: int, -) -> tuple[float, float]: - """ - Measure the average execution time of a function over N_REPEATS. - """ - times: list[float] = [] - - print(f"\tBenchmarking {desc} calculation time...") - for _ in range(iterations): - start = time.time() - _ = func(data) - end = time.time() - times.append(end - start) - - mean_time = np.mean(times) - std_time = np.std(times) - - return mean_time, std_time - - def plot_results() -> None: """ Plot timing results for scikit-fingerprints vs RDKit and save as PNG or PDF. diff --git a/benchmarking/utils/__init__.py b/benchmarking/utils/__init__.py new file mode 100644 index 00000000..639bea54 --- /dev/null +++ b/benchmarking/utils/__init__.py @@ -0,0 +1 @@ +from .timing import measure_time diff --git a/benchmarking/utils/timing.py b/benchmarking/utils/timing.py new file mode 100644 index 00000000..b8f4d064 --- /dev/null +++ b/benchmarking/utils/timing.py @@ -0,0 +1,18 @@ +import timeit +from collections.abc import Callable +from typing import Any + +import numpy as np + + +def measure_time( + func: Callable[[Any], Any], data: Any, label: str = None, iterations: int = 5 +) -> tuple[float, float]: + """ + Measure the average execution time of a function over N_REPEATS. + """ + if label: + print(f"Benchmarking {label}...") + timer = timeit.Timer(lambda: func(data)) + times = timer.repeat(repeat=iterations, number=1) + return np.mean(times), np.std(times)