diff --git a/.gitignore b/.gitignore index f4b1f41..2d84a1f 100644 --- a/.gitignore +++ b/.gitignore @@ -1,7 +1,8 @@ venv .DS_Store .idea .idea/* *.xml *.iml *.pdf +__pycache__ diff --git a/File_conversion/Prediction_output_to_mass_list/get_mass_list_from_prediction.py b/File_conversion/Prediction_output_to_mass_list/get_mass_list_from_prediction.py index 1ee9d8a..5e9e0e5 100644 --- a/File_conversion/Prediction_output_to_mass_list/get_mass_list_from_prediction.py +++ b/File_conversion/Prediction_output_to_mass_list/get_mass_list_from_prediction.py @@ -1,1425 +1,1425 @@ # -*- coding: utf-8 -*- """ Created on Mon Nov 22 16:17:39 2021 Edited on Tue Aug 17 13:55:32 2022 @author: trostele """ # start of script # Python version 3.6.13 ################################################################################################################################################################################################################################################################ # import all necessary packages import pandas as pd import rdkit # rdkit is only supported before Python 3.7 from rdkit import Chem from rdkit.Chem.MolStandardize import rdMolStandardize from rdkit.Chem import Descriptors from rdkit.Chem.rdMolDescriptors import CalcMolFormula import pickle import pubchempy as pcp import re import copy ################################################################################################################################################################################################################################################################ ######################################## see READme file for instructions! ##################################################################################################################################################################################### ################################################################################################################################################################################################################################################################ # INPUT FILES: # first file (mandatory) -file_location_1 = "./input/round 2b/Eawag_PPS_BBD_results.tsv" +file_location_1 = "input/round_2b/Eawag_PPS_BBD_results.tsv" prediction_method_1 = "EAWAG-PPS" # "EAWAG-PPS" or "envipath" allowed package_method_1 = "EAWAG_BBD-PPS_round_2b" # enter used package (is used for naming source in combined data dicts and output) # second file (optional) -file_location_2 = "./input/updated predictions 2/TP_prediction_BBD+SOIL_top_50.tsv" +file_location_2 = "./input/updated_predictions/TP_prediction_BBD+SOIL_top_50.tsv" prediction_method_2 = "envipath" package_method_2 = "enviPath-BBD+SOIL_2" consider_file_2 = "yes" # third file (optional) -file_location_3 = "./input/updated predictions 2/TP_prediction_BBD+SLUDGE_top_50.tsv" +file_location_3 = "./input/updated_predictions/TP_prediction_BBD+SLUDGE_top_50.tsv" prediction_method_3 = "envipath" package_method_3 = "enviPath-BBD+SLUDGE_3" consider_file_3 = "yes" # fourth file (optional) -file_location_4 = "./input/updated predictions 2/TP_prediction_BBD+SOIL+SLUDGE_top_50.tsv" +file_location_4 = "./input/updated_predictions/TP_prediction_BBD+SOIL+SLUDGE_top_50.tsv" prediction_method_4 = "envipath" package_method_4 = "enviPath-BBD+SOIL+SLUDGE_4" consider_file_4 = "yes" # fifth file (optional) -file_location_5 = "./input/round 2/Eawag_PPS_BBD_results_edited.tsv" +file_location_5 = "input/round_2/Eawag_PPS_BBD_results_edited.tsv" prediction_method_5 = "EAWAG-PPS" package_method_5 = "EAWAG_BBD-PPS_round_2" consider_file_5 = "yes" # sixth file (optional) -file_location_6 = "./input/updated predictions 2/TP_prediction_BBD_top_50.tsv" +file_location_6 = "./input/updated_predictions/TP_prediction_BBD_top_50.tsv" prediction_method_6 = "envipath" package_method_6 = "enviPath-BBD_1" consider_file_6 = "yes" # seventh file (optional) file_location_7 = "" prediction_method_7 = "" package_method_7 = "" consider_file_7 = "no" # eighth file (optional) file_location_8 = "" prediction_method_8 = "" package_method_8 = "" consider_file_8 = "no" # mapping files: # code_location (mandatory) code_location = "./input/code_subst.txt" # SMILES_location (mandatory) smi_location = "./input/SMILES_selected_comp.txt" # name_location (mandatory) name_location = "./input/name_subst.txt" # turn search for CAS numbers for all compounds on (True) or off (False) CAS_search = False # SCORING SYSTEM: scoring_system = False # True = active, False = inactive (default) max_TP_per_parent = 50 # add number of maximal allowed TPs per parent (must be an integer!) # OUTPUT FILES: # output could be changed output_location_1 = "./output/CD_masslist_1_" + package_method_1 + ".csv" output_location_2 = "./output/CD_masslist_2_" + package_method_2 + ".csv" output_location_3 = "./output/CD_masslist_3_" + package_method_3 + ".csv" output_location_4 = "./output/CD_masslist_4_" + package_method_4 + ".csv" output_location_5 = "./output/CD_masslist_5_" + package_method_5 + ".csv" output_location_6 = "./output/CD_masslist_6_" + package_method_6 + ".csv" output_location_7 = "./output/CD_masslist_7_" + package_method_7 + ".csv" output_location_8 = "./output/CD_masslist_8_" + package_method_8 + ".csv" # output: combined mass list of all methods output_file_CD_masslist = "./output/CD_masslist_combined.csv" # output: combined data of all methods output_file_all_data = "./output/combined_overview.csv" # output: inclusion list for QExactivePlus for positive mode output_inclusion_pos = "./output/inclusion_list_pos.csv" # output: inclusion list for QExactivePlus for negative mode output_inclusion_neg = "./output/inclusion_list_neg.csv" # output: max element count file output_max_element = "./output/max_element_count.txt" # output: removed TPs above 100 u output_removed_tps = "./output/removed_TPs_above_100_u.csv" ################################################################################################################################################################################################################################################################ ################################################################################################################################################################################################################################################################ # FUNCTIONS def file_to_csv(input_file, pickle_file, csv_file, file_type): """ :param input_file: :param pickle_file: :param csv_file: :param file_type: 'envipath' or 'EAWAG-PPS' """ print("Converting {} file".format(input_file)) if file_type == 'envipath': D1 = read_enviPath_file_to_dict(input_file) elif file_type == 'EAWAG-PPS': D1 = read_PPS_file_to_dict(input_file) else: raise ValueError("Possible values for file_type: 'envipath' or 'EAWAG-PPS'") D2 = canonicalize_dict(D1) D3 = annotate_dict(D2, file_type) do_pickle(D3, pickle_file) dict_to_csv(D3, csv_file) return D3 def read_enviPath_file_to_dict(input_file): envipath_file = open(input_file) sep = '\t' slash = "///" smiles = "SMILES" data_dict_envi = {} for line in envipath_file: linelist_envi = line.rstrip().split(sep) if line.startswith(slash): #skip pathway line substance = "" continue else: if line.startswith(smiles): #skip header line continue else: if len(linelist_envi) == 6:#skip parent line because TP_1 is always first generation (except Atv) substance = linelist_envi[0] continue else: if data_dict_envi.get(substance): #if parent SMILES exists as key then append list data_dict_envi[substance]['TP_list'].append(linelist_envi[0]) data_dict_envi[substance]['bt_list'].append(linelist_envi[3]) data_dict_envi[substance]['code_TP'].append(linelist_envi[1]) data_dict_envi[substance]['combined_prob'].append(linelist_envi[2]) else: #otherwise create new entry into dict data_dict_envi[substance] = {'TP_list': [linelist_envi[0]], "TP_list_canon_2":[],"TP_list_canon":[],'combined_prob': [linelist_envi[2]], 'bt_list': [linelist_envi[3]], 'code_TP': [linelist_envi[1]], "code_parent":[], "name" : [], "ID_TP": [], "ID_parent":None, "mass_TP" : [], "mass_parent" : [], "Structure_TP": [], "Structure_parent": None, "Formula_TP":[], "Formula_parent":None, "inchi_TP":[], "inchi_parent": None} for parent in code_dict: if parent not in data_dict_envi: data_dict_envi[parent] = {'TP_list': [], "TP_list_canon": [], "TP_list_canon_2": [], 'bt_list': [], 'code_TP': [], "code_parent": [], "name": [], "ID_TP": [], "ID_parent": None, "mass_TP": [], "mass_parent": [], "Structure_TP": [], "Structure_parent": None, "Formula_TP": [], "Formula_parent": None, "inchi_TP": [], "inchi_parent": None} for key in data_dict_envi: if key in code_dict.keys(): data_dict_envi[key]['code_parent'].append(code_dict.get(key)) # add the code to the data dict if key in name_dict.keys(): data_dict_envi[key]["name"].append(name_dict.get(key)) # add name to data_dict return data_dict_envi def canonicalize_smiles(smiles): mol = Chem.MolFromSmiles(smiles) # creates mol object from SMILES uncharger = rdMolStandardize.Uncharger() # easier to access uncharged = uncharger.uncharge(mol) # protonates or deprotonates the mol object new_smiles = rdkit.Chem.rdmolfiles.MolToSmiles(uncharged) # converts mol object to canonical SMILES can_smiles = Chem.CanonSmiles(new_smiles) return can_smiles def max_element_count(smi_list): max_C = 0 max_N = 0 max_F = 0 max_O = 0 max_S = 0 max_P = 0 max_Cl = 0 max_Br = 0 max_I = 0 max_H = 0 for smi in smi_list: if smi.count("C") > max_C: max_C = smi.count("C") if smi.count("N") > max_N: max_N = smi.count("N") if smi.count("F") > max_F: max_F = smi.count("F") if smi.count("O") > max_O: max_O = smi.count("O") if smi.count("S") > max_S: max_S = smi.count("S") if smi.count("P") > max_P: max_P = smi.count("P") if smi.count("Cl") > max_Cl: max_Cl = smi.count("Cl") if smi.count("Br") > max_Br: max_Br = smi.count("Br") if smi.count("I") > max_I: max_I = smi.count("I") mol = Chem.MolFromSmiles(smi) mol = Chem.AddHs(mol) mol = Chem.MolToSmiles(mol, allHsExplicit=True) hcount = mol.count("H") if hcount > max_H: max_H = hcount with open(output_max_element, 'w') as f: f.write("max. element count: " + "max C = " + str(max_C) + ", max H = " + str(max_H) + ", max O = " + str(max_O) + ", max N = " + str(max_N) + ", max S = " + str(max_S) + ", max P = " + str(max_P) + ", max Cl = " + str(max_Cl) + ", max Br = " + str(max_Br) + ", max I = " + str(max_I)) print("max. element count: " + "max C = " + str(max_C) + ", max H = " + str(max_H) + ", max O = " + str(max_O) + ", max N = " + str(max_N) + ", max S = " + str(max_S) + ", max P = " + str(max_P) + ", max Cl = " + str(max_Cl) + ", max Br = " + str(max_Br) + ", max I = " + str(max_I)) return def suggest_stepped_nce(smi_list): MolWeight_list = [] for compound in smi_list: MolWeight_list.append(Chem.Descriptors.ExactMolWt(Chem.MolFromSmiles(compound))) nce_list = [] for mass in MolWeight_list: if mass > 350: nce_list.append(15) else: nce_calc = 5 * round(((mass * -0.41) + 160)/5) nce_list.append(nce_calc) max_nce = max(nce_list) if max_nce > 120: high_nce = 100 else: high_nce = max_nce - 20 avg_nce = sum(nce_list)/len(nce_list) middle_nce = (5 * round(avg_nce/5)) - 5 min_nce = min(nce_list) if min_nce == 15: low_nce = min_nce else: low_nce = min_nce - 5 if high_nce < 0 or middle_nce - low_nce < 10 or high_nce - middle_nce < 10: print("Stepped NCE approach not recommended") else: print("Suggested Stepped NCE: " + "Low NCE = " + str(low_nce) + ", Middle NCE = " + str(middle_nce) + ", High NCE = " + str(high_nce)) return def do_pickle(d, pickle_file): with open("./output/" + pickle_file, 'wb') as handle: pickle.dump(d, handle, protocol=pickle.HIGHEST_PROTOCOL) def get_pickle(pickle_file): with open("./output/" + pickle_file, 'rb') as handle: d = pickle.load(handle) return d def canonicalize_dict(D): new_D = {} for parent in D: tp_dict = D[parent] tp_dict["TP_list_canon"] = [] for tp in D[parent]["TP_list"]: tp_dict["TP_list_canon"].append(canonicalize_smiles(tp)) new_D[canonicalize_smiles(parent)] = tp_dict return new_D def annotate_dict(data_dict, data_type): for parent in data_dict: counter = 1 for tp in data_dict[parent]["TP_list_canon"]: data_dict[parent]['mass_TP'].append(Chem.Descriptors.ExactMolWt(Chem.MolFromSmiles(tp))) # add structure of TP to dict data_dict[parent]["Structure_TP"].append(Chem.MolFromSmiles(tp)) # add molecular formula of TP data_dict[parent]["Formula_TP"].append(CalcMolFormula(Chem.MolFromSmiles(tp))) # add inchikey of TP data_dict[parent]["inchi_TP"].append(Chem.inchi.MolToInchiKey(Chem.MolFromSmiles(tp))) if data_type == 'EAWAG-PPS': # used for PPS where TPs are not named automatically data_dict[parent]['code_TP'].append("TP_" + data_dict[parent]['code_parent'][0] + "_" + str(counter)) counter += 1 # add parent mass data_dict[parent]['mass_parent'].append(Chem.Descriptors.ExactMolWt(Chem.MolFromSmiles(parent))) # add structure of parent to dict data_dict[parent]["Structure_parent"] = Chem.MolFromSmiles(parent) # add molecular formula of parent data_dict[parent]["Formula_parent"] = CalcMolFormula(Chem.MolFromSmiles(parent)) # add inchikey of parent data_dict[parent]["inchi_parent"] = Chem.inchi.MolToInchiKey(Chem.MolFromSmiles(parent)) # !!! # add CAS of parent from inchi key, if there is no CAS number for TP then there still needs to be an entry so that later list has same length! if CAS_search == True: parent_cas = get_cas_inchi(data_dict[parent]["inchi_parent"]) if CAS_search == False: parent_cas = "CAS search disabled" if len(parent_cas) > 0: # only add CAS if it was found data_dict[parent]["ID_parent"] = parent_cas else: #otherwise add empty string data_dict[parent]["ID_parent"] = "" # add CAS of TPs from inchi key for tp in data_dict[parent]["inchi_TP"]: if CAS_search == True: tp_cas = get_cas_inchi(tp) if CAS_search == False: tp_cas = "CAS search disabled" if len(tp_cas) > 0: data_dict[parent]["ID_TP"].append(tp_cas) else: data_dict[parent]["ID_TP"].append("") del data_dict[parent]["TP_list"] return data_dict def dict_to_csv(data_dict, output_file): # create lists for each column and then create dict with correct layout which can be converted to dataframe using pandas df_name_list = [] df_ID_list = [] df_Formula_list = [] df_MolWeight_list = [] df_Structure_list = [] # add all the data to the lists for parent in data_dict: df_name_list.append(data_dict[parent]["code_parent"][0]) #append code of parent first for tp in data_dict[parent]["code_TP"]: #then add all the codes of the TPs df_name_list.append(tp) # add CAS number df_ID_list.append(data_dict[parent]["ID_parent"]) for tp in data_dict[parent]["ID_TP"]: df_ID_list.append(tp) # add monoisotopic mass df_MolWeight_list.append(data_dict[parent]["mass_parent"][0]) for tp in data_dict[parent]["mass_TP"]: df_MolWeight_list.append(tp) # add chemical formula df_Formula_list.append(data_dict[parent]["Formula_parent"]) for tp in data_dict[parent]["Formula_TP"]: df_Formula_list.append(tp) # add mol file mol_rep_1 = (Chem.MolToMolBlock(data_dict[parent]["Structure_parent"])).replace("\n", ";") #replace newline character with semicolon mol_rep_2 = mol_rep_1[6:] #skip first few spaces mol_rep_3 = mol_rep_2[:-1] #remove the last semicolon df_Structure_list.append(mol_rep_3) #add string to the list for tp in data_dict[parent]["Structure_TP"]: tp_mol_rep_1 = (Chem.MolToMolBlock(tp)).replace("\n",";") tp_mol_rep_2 = tp_mol_rep_1[6:] tp_mol_rep_3 = tp_mol_rep_2[:-1] df_Structure_list.append(tp_mol_rep_3) # all lists must be the same length to convert it to dataframe assert len(df_name_list) == len(df_Formula_list) == len(df_MolWeight_list) == len(df_Structure_list) == len(df_ID_list), "Error: all lists must be the same length to convert it to dataframe" #create dict and convert to dataframe df_dict = {"Name": df_name_list, "ID": df_ID_list,"Formula": df_Formula_list,"MolWeight": df_MolWeight_list, "Structure": df_Structure_list} df = pd.DataFrame.from_dict(df_dict) # export dataframe as csv df.to_csv(output_file, index = False, sep = "\t") def combined_dict_to_csv(data_dict, output_file_CD, output_file_complete): # create lists for each column and then create dict with correct which can be converted to dataframe using pandas df_name_list_com = [] df_smi_list_com = [] df_ID_list_com = [] df_Formula_list_com = [] df_MolWeight_list_com = [] df_Structure_list_com = [] df_name_parent_list_com = [] df_inchikey_list_com = [] df_score_list_com = [] df_rules_list_com = [] df_source_list_com = [] df_alt_parent_list_com = [] # change the codes of the TPs, so each TP has its own name for parent in data_dict: counter = 1 for tp in data_dict[parent]["TP_dict"]: data_dict[parent]["TP_dict"][tp]["code"] = "TP_" + data_dict[parent]['code_parent'][0] + "_" + str(counter) counter = counter + 1 # add all the data to the lists for parent in data_dict: df_name_list_com.append(data_dict[parent]["code_parent"][0]) df_smi_list_com.append(parent) df_ID_list_com.append(data_dict[parent]["ID_parent"]) df_MolWeight_list_com.append(data_dict[parent]["mass_parent"][0]) df_Formula_list_com.append(data_dict[parent]["Formula_parent"]) mol_rep_1 = (Chem.MolToMolBlock(data_dict[parent]["Structure_parent"])).replace("\n", ";") #replace newline character with semicolon mol_rep_2 = mol_rep_1[6:] #skip first few spaces mol_rep_3 = mol_rep_2[:-1] #remove the last semicolon df_Structure_list_com.append(mol_rep_3) #add string to the list df_name_parent_list_com.append(data_dict[parent]["name"][0]) df_inchikey_list_com.append(data_dict[parent]["inchi_parent"]) df_score_list_com.append("100") df_rules_list_com.append("") df_source_list_com.append("") df_alt_parent_list_com.append([]) for tp in data_dict[parent]["TP_dict"]: df_name_list_com.append(data_dict[parent]["TP_dict"][tp]["code"]) df_smi_list_com.append(tp) df_ID_list_com.append(data_dict[parent]["TP_dict"][tp]["CAS"]) df_MolWeight_list_com.append(data_dict[parent]["TP_dict"][tp]["mass"]) df_Formula_list_com.append(data_dict[parent]["TP_dict"][tp]["Formula"]) tp_mol_rep_1 = (Chem.MolToMolBlock(data_dict[parent]["TP_dict"][tp]["Structure"])).replace("\n",";") tp_mol_rep_2 = tp_mol_rep_1[6:] tp_mol_rep_3 = tp_mol_rep_2[:-1] df_Structure_list_com.append(tp_mol_rep_3) df_name_parent_list_com.append(data_dict[parent]["name"][0]) df_inchikey_list_com.append(data_dict[parent]["TP_dict"][tp]["InchiKey"]) df_score_list_com.append(data_dict[parent]["TP_dict"][tp]["score"]) df_rules_list_com.append(data_dict[parent]["TP_dict"][tp]["rule_list"]) df_source_list_com.append(data_dict[parent]["TP_dict"][tp]["source_list"]) df_alt_parent_list_com.append(data_dict[parent]["TP_dict"][tp]["alternative_parent"]) max_element_count(df_smi_list_com) # all lists must be the same length to convert it to dataframe assert len(df_name_list_com) == len(df_Formula_list_com) == len(df_MolWeight_list_com) == len(df_Structure_list_com) == len(df_ID_list_com), "Error: all lists must be the same length to convert it to dataframe" #create dict and convert to dataframe df_com_dict = {"Name": df_name_list_com, "ID": df_ID_list_com,"Formula": df_Formula_list_com,"MolWeight": df_MolWeight_list_com, "Structure": df_Structure_list_com} df_com = pd.DataFrame.from_dict(df_com_dict) # export dataframe as csv df_com.to_csv(output_file_CD, index = False, sep = "\t") df_complete_dict = {"Name of parent":df_name_parent_list_com,"SMILES": df_smi_list_com, "Name": df_name_list_com, "Score": df_score_list_com, "Source": df_source_list_com, "CAS": df_ID_list_com,"Formula": df_Formula_list_com, "MolWeight": df_MolWeight_list_com, "InchiKey":df_inchikey_list_com, "Alternative parent": df_alt_parent_list_com, "bt rules": df_rules_list_com} df_complete = pd.DataFrame.from_dict(df_complete_dict) # export dataframe as csv df_complete.to_csv(output_file_complete, index = False, sep = ",") # create inclusion list for QExactivePlus m_proton = 1.0072756 df_M_plus_H = [] df_M_minus_H = [] df_polarity_pos = [] df_polarity_neg = [] df_empty = [] df_nce_type = [] df_nce = [] for mass in df_MolWeight_list_com: df_M_plus_H.append(mass + m_proton) df_M_minus_H.append(mass - m_proton) df_polarity_pos.append("Positive") df_polarity_neg.append("Negative") df_empty.append(" ") df_nce_type.append("NCE") if mass > 350: df_nce.append(15) else: nce_calc = 5 * round(((mass * -0.41) + 160)/5) df_nce.append(nce_calc) d_inclusion_pos = {"Mass [m/z]": df_M_plus_H ,"Formula [M]": df_empty, "Formula type": df_empty, "Species": df_empty, "CS [z]": df_empty, "Polarity": df_polarity_pos, "Start [min]": df_empty, "End [min]": df_empty, "(N)CE": df_nce, "(N)CE type":df_nce_type, "MSX ID": df_empty, "Comment": df_name_list_com} df_inclusion_pos = pd.DataFrame.from_dict(d_inclusion_pos) # export dataframe as csv df_inclusion_pos.to_csv(output_inclusion_pos, index = False, sep = ",") d_inclusion_neg = {"Mass [m/z]": df_M_minus_H ,"Formula [M]": df_empty, "Formula type": df_empty, "Species": df_empty, "CS [z]": df_empty, "Polarity": df_polarity_neg, "Start [min]": df_empty, "End [min]": df_empty, "(N)CE": df_nce, "(N)CE type":df_nce_type, "MSX ID": df_empty, "Comment": df_name_list_com} df_inclusion_neg = pd.DataFrame.from_dict(d_inclusion_neg) # export dataframe as csv df_inclusion_neg.to_csv(output_inclusion_neg, index = False, sep = ",") suggest_stepped_nce(df_smi_list_com) print("Export complete") def get_cas_inchi(inchi): # add get CAS from inchikey function cas_rns = [] inchi_split = inchi.split("-")[0] results = pcp.get_synonyms(inchi_split, 'inchikey') for result in results: for syn in result.get('Synonym', []): match = re.match('(\d{2,7}-\d\d-\d)', syn) if match: cas_rns.append(match.group(1)) return cas_rns def read_PPS_file_to_dict(PPS_file_location): PPS_file = open(PPS_file_location) sep = '\t' line_1 = PPS_file.readline() line_list_1 = line_1.rstrip().split(sep) # rstrip() removes the newline character '\n' at the end of the file Settings = {} Settings[line_list_1[0]] = line_list_1[1] line_2 = PPS_file.readline() line_list_2 = line_2.rstrip().split(sep) Settings[line_list_2[0]] = line_list_2[1] line_3 = PPS_file.readline() line_4 = PPS_file.readline() PPS_file.readline() header_line = PPS_file.readline() compound_list = header_line.rstrip().split(sep) data = {} data_dict = {} for line in PPS_file: linelist = line.rstrip().split(sep) # we get the list # we know that the first item of the list is the TP, and the following items are biotransformation rules producing the TP from a given compound for index, substance in enumerate(compound_list): # The first item in the compound list is empty, so let's skip that if index == 0: continue # empty fields at the end of the line are not imported as empty strings, add them manually while len(linelist) < len(compound_list): linelist.append('') set_of_rules = linelist[index] if set_of_rules != '': # Only print if the set of rules is not empty if data_dict.get(substance): # if key exist then append list data_dict[substance]['TP_list'].append(linelist[0]) data_dict[substance]['bt_list'].append(set_of_rules) else: # otherwise create new entry into dict data_dict[substance] = {'TP_list': [linelist[0]], "TP_list_canon": [], "TP_list_canon_2": [], 'bt_list': [set_of_rules], 'code_TP': [], "code_parent": [], "name": [], "ID_TP": [], "ID_parent": None, "mass_TP": [], "mass_parent": [], "Structure_TP": [], "Structure_parent": None, "Formula_TP": [], "Formula_parent": None, "inchi_TP": [], "inchi_parent": None} for key in data_dict: if key in code_dict.keys(): data_dict[key]['code_parent'].append(code_dict.get(key)) #add the code to the data dict if key in name_dict.keys(): data_dict[key]["name"].append(name_dict.get(key)) # add name to data_dict like the code before for parent in code_dict and name_dict: if parent not in data_dict.keys(): data_dict[parent] = {'TP_list': [], "TP_list_canon": [], "TP_list_canon_2": [], 'bt_list': [], 'code_TP': [], "code_parent": [code_dict.get(parent)], "name": [name_dict.get(parent)], "ID_TP": [], "ID_parent": None, "mass_TP": [], "mass_parent": [], "Structure_TP": [], "Structure_parent": None, "Formula_TP": [], "Formula_parent": None, "inchi_TP": [], "inchi_parent": None} return data_dict def combine_dict (d_1, method_1_package, d_2, method_2_package, d_3, method_3_package, d_4, method_4_package, d_5, method_5_package, d_6, method_6_package, d_7, method_7_package, d_8, method_8_package): print("Combining "+ method_1_package + ", " + method_2_package + ", " + method_3_package + " , " + method_4_package + " , " + method_5_package+ " , " + method_6_package + " , " + method_7_package+ " and " + method_8_package) # create new dict from copy of envi dict and then delete TP info data_dict_com = copy.deepcopy(d_1) # need deepcopy otherwise it will still change original dict for parent in data_dict_com: if data_dict_com.get(parent, {}).get("combined_prob") is None: if data_dict_com.get(parent, {}).get("bt_list") is not None: del data_dict_com[parent]["bt_list"] del data_dict_com[parent]["code_TP"] del data_dict_com[parent]["inchi_TP"] del data_dict_com[parent]["mass_TP"] del data_dict_com[parent]["Formula_TP"] del data_dict_com[parent]["Structure_TP"] del data_dict_com[parent]["ID_TP"] del data_dict_com[parent]["TP_list_canon"] del data_dict_com[parent]["TP_list_canon_2"] else: if data_dict_com.get(parent, {}).get("bt_list") is not None: del data_dict_com[parent]["bt_list"] del data_dict_com[parent]["code_TP"] del data_dict_com[parent]["inchi_TP"] del data_dict_com[parent]["mass_TP"] del data_dict_com[parent]["Formula_TP"] del data_dict_com[parent]["Structure_TP"] del data_dict_com[parent]["ID_TP"] del data_dict_com[parent]["TP_list_canon"] del data_dict_com[parent]["combined_prob"] del data_dict_com[parent]["TP_list_canon_2"] # add TP data from first data dict for parent in d_1: if d_1.get(parent, {}).get("combined_prob") is not None: for index, tp in enumerate(d_1[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_1[parent]["ID_TP"][index], "rule_list":[d_1[parent]["bt_list"][index]], "mass": d_1[parent]["mass_TP"][index], "Formula": d_1[parent]["Formula_TP"][index], "source_list" :[method_1_package], "code": d_1[parent]["code_TP"][index], "Structure" : d_1[parent]["Structure_TP"][index], "combined_prob": [d_1[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_1[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list if method_1_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_1_package) data_dict_com[parent]["TP_dict"][tp]["combined_prob"].append(d_1[parent]["combined_prob"][index]) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_1[parent]["ID_TP"][index], "rule_list":[d_1[parent]["bt_list"][index]], "mass": d_1[parent]["mass_TP"][index], "Formula": d_1[parent]["Formula_TP"][index], "source_list" :[method_1_package], "code": d_1[parent]["code_TP"][index], "Structure" : d_1[parent]["Structure_TP"][index], "combined_prob": [d_1[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_1[parent]["inchi_TP"][index], "alternative_parent" : []} else: for parent in d_1: for index, tp in enumerate(d_1[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_1[parent]["ID_TP"][index], "rule_list":[d_1[parent]["bt_list"][index]], "mass": d_1[parent]["mass_TP"][index], "Formula": d_1[parent]["Formula_TP"][index], "source_list" :[method_1_package], "code": d_1[parent]["code_TP"][index], "Structure" : d_1[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_1[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list if method_1_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_1_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_1[parent]["ID_TP"][index], "rule_list":[d_1[parent]["bt_list"][index]], "mass": d_1[parent]["mass_TP"][index], "Formula": d_1[parent]["Formula_TP"][index], "source_list" :[method_1_package], "code": d_1[parent]["code_TP"][index], "Structure" : d_1[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_1[parent]["inchi_TP"][index], "alternative_parent" : []} # add TP data from second data dict for parent in d_2: if d_2.get(parent, {}).get("combined_prob") is not None: for index, tp in enumerate(d_2[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_2[parent]["ID_TP"][index], "rule_list":[d_2[parent]["bt_list"][index]], "mass": d_2[parent]["mass_TP"][index], "Formula": d_2[parent]["Formula_TP"][index], "source_list" :[method_2_package], "code": d_2[parent]["code_TP"][index], "Structure" : d_2[parent]["Structure_TP"][index], "combined_prob": [d_2[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_2[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list data_dict_com[parent]["TP_dict"][tp]["combined_prob"].append(d_2[parent]["combined_prob"][index]) if d_2[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_2[parent]["bt_list"][index]) if method_2_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_2_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_2[parent]["ID_TP"][index], "rule_list":[d_2[parent]["bt_list"][index]], "mass": d_2[parent]["mass_TP"][index], "Formula": d_2[parent]["Formula_TP"][index], "source_list" :[method_2_package], "code": d_2[parent]["code_TP"][index], "Structure" : d_2[parent]["Structure_TP"][index], "combined_prob": [d_2[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_2[parent]["inchi_TP"][index], "alternative_parent" : []} else: for parent in d_2: for index, tp in enumerate(d_2[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_2[parent]["ID_TP"][index], "rule_list":[d_2[parent]["bt_list"][index]], "mass": d_2[parent]["mass_TP"][index], "Formula": d_2[parent]["Formula_TP"][index], "source_list" :[method_2_package], "code": d_2[parent]["code_TP"][index], "Structure" : d_2[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_2[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list if d_2[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_2[parent]["bt_list"][index]) if method_2_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_2_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_2[parent]["ID_TP"][index], "rule_list":[d_2[parent]["bt_list"][index]], "mass": d_2[parent]["mass_TP"][index], "Formula": d_2[parent]["Formula_TP"][index], "source_list" :[method_2_package], "code": d_2[parent]["code_TP"][index], "Structure" : d_2[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_2[parent]["inchi_TP"][index], "alternative_parent" : []} # add TP data from third data dict (if specified) if d_3 != "none": for parent in d_3: if d_3.get(parent, {}).get("combined_prob") is not None: for index, tp in enumerate(d_3[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_3[parent]["ID_TP"][index], "rule_list":[d_3[parent]["bt_list"][index]], "mass": d_3[parent]["mass_TP"][index], "Formula": d_3[parent]["Formula_TP"][index], "source_list" :[method_3_package], "code": d_3[parent]["code_TP"][index], "Structure" : d_3[parent]["Structure_TP"][index], "combined_prob": [d_3[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_3[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list data_dict_com[parent]["TP_dict"][tp]["combined_prob"].append(d_3[parent]["combined_prob"][index]) if d_3[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_3[parent]["bt_list"][index]) if method_3_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_3_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_3[parent]["ID_TP"][index], "rule_list":[d_3[parent]["bt_list"][index]], "mass": d_3[parent]["mass_TP"][index], "Formula": d_3[parent]["Formula_TP"][index], "source_list" :[method_3_package], "code": d_3[parent]["code_TP"][index], "Structure" : d_3[parent]["Structure_TP"][index], "combined_prob": [d_3[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_3[parent]["inchi_TP"][index], "alternative_parent" : []} else: for parent in d_3: for index, tp in enumerate(d_3[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_3[parent]["ID_TP"][index], "rule_list":[d_3[parent]["bt_list"][index]], "mass": d_3[parent]["mass_TP"][index], "Formula": d_3[parent]["Formula_TP"][index], "source_list" :[method_3_package], "code": d_3[parent]["code_TP"][index], "Structure" : d_3[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_3[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list if d_3[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_3[parent]["bt_list"][index]) if method_3_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_3_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_3[parent]["ID_TP"][index], "rule_list":[d_3[parent]["bt_list"][index]], "mass": d_3[parent]["mass_TP"][index], "Formula": d_3[parent]["Formula_TP"][index], "source_list" :[method_3_package], "code": d_3[parent]["code_TP"][index], "Structure" : d_3[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_3[parent]["inchi_TP"][index], "alternative_parent" : []} # add TP data from fourth data dict (if specified) if d_4 != "none": for parent in d_4: if d_4.get(parent, {}).get("combined_prob") is not None: for index, tp in enumerate(d_4[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_4[parent]["ID_TP"][index], "rule_list":[d_4[parent]["bt_list"][index]], "mass": d_4[parent]["mass_TP"][index], "Formula": d_4[parent]["Formula_TP"][index], "source_list" :[method_4_package], "code": d_4[parent]["code_TP"][index], "Structure" : d_4[parent]["Structure_TP"][index], "combined_prob": [d_4[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_4[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list data_dict_com[parent]["TP_dict"][tp]["combined_prob"].append(d_4[parent]["combined_prob"][index]) if d_4[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_4[parent]["bt_list"][index]) if method_4_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_4_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_4[parent]["ID_TP"][index], "rule_list":[d_4[parent]["bt_list"][index]], "mass": d_4[parent]["mass_TP"][index], "Formula": d_4[parent]["Formula_TP"][index], "source_list" :[method_4_package], "code": d_4[parent]["code_TP"][index], "Structure" : d_4[parent]["Structure_TP"][index], "combined_prob": [d_4[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_4[parent]["inchi_TP"][index], "alternative_parent" : []} else: for parent in d_4: for index, tp in enumerate(d_4[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_4[parent]["ID_TP"][index], "rule_list":[d_4[parent]["bt_list"][index]], "mass": d_4[parent]["mass_TP"][index], "Formula": d_4[parent]["Formula_TP"][index], "source_list" :[method_4_package], "code": d_4[parent]["code_TP"][index], "Structure" : d_4[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_4[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list if d_4[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_4[parent]["bt_list"][index]) if method_4_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_4_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_4[parent]["ID_TP"][index], "rule_list":[d_4[parent]["bt_list"][index]], "mass": d_4[parent]["mass_TP"][index], "Formula": d_4[parent]["Formula_TP"][index], "source_list" :[method_4_package], "code": d_4[parent]["code_TP"][index], "Structure" : d_4[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_4[parent]["inchi_TP"][index], "alternative_parent" : []} # add TP data from fifth data dict (if specified) if d_5 != "none": for parent in d_5: if d_5.get(parent, {}).get("combined_prob") is not None: for index, tp in enumerate(d_5[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_5[parent]["ID_TP"][index], "rule_list":[d_5[parent]["bt_list"][index]], "mass": d_5[parent]["mass_TP"][index], "Formula": d_5[parent]["Formula_TP"][index], "source_list" :[method_5_package], "code": d_5[parent]["code_TP"][index], "Structure" : d_5[parent]["Structure_TP"][index], "combined_prob": [d_5[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_5[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list data_dict_com[parent]["TP_dict"][tp]["combined_prob"].append(d_5[parent]["combined_prob"][index]) if d_5[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_5[parent]["bt_list"][index]) if method_5_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_5_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_5[parent]["ID_TP"][index], "rule_list":[d_5[parent]["bt_list"][index]], "mass": d_5[parent]["mass_TP"][index], "Formula": d_5[parent]["Formula_TP"][index], "source_list" :[method_5_package], "code": d_5[parent]["code_TP"][index], "Structure" : d_5[parent]["Structure_TP"][index], "combined_prob": [d_5[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_5[parent]["inchi_TP"][index], "alternative_parent" : []} else: for parent in d_5: for index, tp in enumerate(d_5[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_5[parent]["ID_TP"][index], "rule_list":[d_5[parent]["bt_list"][index]], "mass": d_5[parent]["mass_TP"][index], "Formula": d_5[parent]["Formula_TP"][index], "source_list" :[method_5_package], "code": d_5[parent]["code_TP"][index], "Structure" : d_5[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_5[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list if d_5[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_5[parent]["bt_list"][index]) if method_5_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_5_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_5[parent]["ID_TP"][index], "rule_list":[d_5[parent]["bt_list"][index]], "mass": d_5[parent]["mass_TP"][index], "Formula": d_5[parent]["Formula_TP"][index], "source_list" :[method_5_package], "code": d_5[parent]["code_TP"][index], "Structure" : d_5[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_5[parent]["inchi_TP"][index], "alternative_parent" : []} # add TP data from sixth data dict (if specified) if d_6 != "none": for parent in d_6: if d_6.get(parent, {}).get("combined_prob") is not None: for index, tp in enumerate(d_6[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_6[parent]["ID_TP"][index], "rule_list":[d_6[parent]["bt_list"][index]], "mass": d_6[parent]["mass_TP"][index], "Formula": d_6[parent]["Formula_TP"][index], "source_list" :[method_6_package], "code": d_6[parent]["code_TP"][index], "Structure" : d_6[parent]["Structure_TP"][index], "combined_prob": [d_6[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_6[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list data_dict_com[parent]["TP_dict"][tp]["combined_prob"].append(d_6[parent]["combined_prob"][index]) if d_6[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_6[parent]["bt_list"][index]) if method_6_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_6_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_6[parent]["ID_TP"][index], "rule_list":[d_6[parent]["bt_list"][index]], "mass": d_6[parent]["mass_TP"][index], "Formula": d_6[parent]["Formula_TP"][index], "source_list" :[method_6_package], "code": d_6[parent]["code_TP"][index], "Structure" : d_6[parent]["Structure_TP"][index], "combined_prob": [d_6[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_6[parent]["inchi_TP"][index], "alternative_parent" : []} else: for parent in d_6: for index, tp in enumerate(d_6[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_6[parent]["ID_TP"][index], "rule_list":[d_6[parent]["bt_list"][index]], "mass": d_6[parent]["mass_TP"][index], "Formula": d_6[parent]["Formula_TP"][index], "source_list" :[method_6_package], "code": d_6[parent]["code_TP"][index], "Structure" : d_6[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_6[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list if d_6[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_6[parent]["bt_list"][index]) if method_6_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_6_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_6[parent]["ID_TP"][index], "rule_list":[d_6[parent]["bt_list"][index]], "mass": d_6[parent]["mass_TP"][index], "Formula": d_6[parent]["Formula_TP"][index], "source_list" :[method_6_package], "code": d_6[parent]["code_TP"][index], "Structure" : d_6[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_6[parent]["inchi_TP"][index], "alternative_parent" : []} # add TP data from seventh data dict (if specified) if d_7 != "none": for parent in d_7: if d_7.get(parent, {}).get("combined_prob") is not None: for index, tp in enumerate(d_7[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_7[parent]["ID_TP"][index], "rule_list":[d_7[parent]["bt_list"][index]], "mass": d_7[parent]["mass_TP"][index], "Formula": d_7[parent]["Formula_TP"][index], "source_list" :[method_7_package], "code": d_7[parent]["code_TP"][index], "Structure" : d_7[parent]["Structure_TP"][index], "combined_prob": [d_7[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_7[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list data_dict_com[parent]["TP_dict"][tp]["combined_prob"].append(d_7[parent]["combined_prob"][index]) if d_7[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_7[parent]["bt_list"][index]) if method_7_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_7_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_7[parent]["ID_TP"][index], "rule_list":[d_7[parent]["bt_list"][index]], "mass": d_7[parent]["mass_TP"][index], "Formula": d_7[parent]["Formula_TP"][index], "source_list" :[method_7_package], "code": d_7[parent]["code_TP"][index], "Structure" : d_7[parent]["Structure_TP"][index], "combined_prob": [d_7[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_7[parent]["inchi_TP"][index], "alternative_parent" : []} else: for parent in d_7: for index, tp in enumerate(d_7[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_7[parent]["ID_TP"][index], "rule_list":[d_7[parent]["bt_list"][index]], "mass": d_7[parent]["mass_TP"][index], "Formula": d_7[parent]["Formula_TP"][index], "source_list" :[method_7_package], "code": d_7[parent]["code_TP"][index], "Structure" : d_7[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_7[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list if d_7[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_7[parent]["bt_list"][index]) if method_7_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_7_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_7[parent]["ID_TP"][index], "rule_list":[d_7[parent]["bt_list"][index]], "mass": d_7[parent]["mass_TP"][index], "Formula": d_7[parent]["Formula_TP"][index], "source_list" :[method_7_package], "code": d_7[parent]["code_TP"][index], "Structure" : d_7[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_7[parent]["inchi_TP"][index], "alternative_parent" : []} # add TP data from eighth data dict (if specified) if d_8 != "none": for parent in d_8: if d_8.get(parent, {}).get("combined_prob") is not None: for index, tp in enumerate(d_8[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_8[parent]["ID_TP"][index], "rule_list":[d_8[parent]["bt_list"][index]], "mass": d_8[parent]["mass_TP"][index], "Formula": d_8[parent]["Formula_TP"][index], "source_list" :[method_8_package], "code": d_8[parent]["code_TP"][index], "Structure" : d_8[parent]["Structure_TP"][index], "combined_prob": [d_8[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_8[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list data_dict_com[parent]["TP_dict"][tp]["combined_prob"].append(d_8[parent]["combined_prob"][index]) if d_8[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_8[parent]["bt_list"][index]) if method_8_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_8_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_8[parent]["ID_TP"][index], "rule_list":[d_8[parent]["bt_list"][index]], "mass": d_8[parent]["mass_TP"][index], "Formula": d_8[parent]["Formula_TP"][index], "source_list" :[method_8_package], "code": d_8[parent]["code_TP"][index], "Structure" : d_8[parent]["Structure_TP"][index], "combined_prob": [d_8[parent]["combined_prob"][index]], "score": 100, "InchiKey": d_8[parent]["inchi_TP"][index], "alternative_parent" : []} else: for parent in d_8: for index, tp in enumerate(d_8[parent]["TP_list_canon"]): if data_dict_com.get(parent, {}).get("TP_dict") is None: data_dict_com[parent]["TP_dict"] = {} data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_8[parent]["ID_TP"][index], "rule_list":[d_8[parent]["bt_list"][index]], "mass": d_8[parent]["mass_TP"][index], "Formula": d_8[parent]["Formula_TP"][index], "source_list" :[method_8_package], "code": d_8[parent]["code_TP"][index], "Structure" : d_8[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_8[parent]["inchi_TP"][index], "alternative_parent" : []} else: if data_dict_com[parent]["TP_dict"].get(tp): # if TP already there then append list if d_8[parent]["bt_list"][index] not in data_dict_com[parent]["TP_dict"][tp]["rule_list"]: data_dict_com[parent]["TP_dict"][tp]["rule_list"].append(d_8[parent]["bt_list"][index]) if method_8_package not in data_dict_com[parent]["TP_dict"][tp]["source_list"]: data_dict_com[parent]["TP_dict"][tp]["source_list"].append(method_8_package) else: data_dict_com[parent]["TP_dict"][tp] = {"CAS": d_8[parent]["ID_TP"][index], "rule_list":[d_8[parent]["bt_list"][index]], "mass": d_8[parent]["mass_TP"][index], "Formula": d_8[parent]["Formula_TP"][index], "source_list" :[method_8_package], "code": d_8[parent]["code_TP"][index], "Structure" : d_8[parent]["Structure_TP"][index], "combined_prob": [], "score": 100, "InchiKey": d_8[parent]["inchi_TP"][index], "alternative_parent" : []} do_pickle(data_dict_com, "data_dict_com.pickle") return data_dict_com def score_dict(data_dict_com): # Scoring system, each TP starts with a score of 100 made up points print("Scoring dictionary") # check the mass for parent in data_dict_com: for tp in data_dict_com[parent]["TP_dict"]: if data_dict_com[parent]["TP_dict"][tp]["mass"] < 100: # if the mass of the TPs is below 100 u then set the score to 0 data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 100 # check if TP has CAS number # if TP has CAS number then it was studied before and we want to look for new TPs, however if it has no CAS number then the chance is higher that it is only a wanky prediction and not an actual TP that is observed in the environment for parent in data_dict_com: for tp in data_dict_com[parent]["TP_dict"]: if len(data_dict_com[parent]["TP_dict"][tp]["CAS"]) > 1: # if TP has (at least one) CAS number, then reduce score (empty string "" has len 0) data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 10 # check if TP was predicted by other method for parent in data_dict_com: for tp in data_dict_com[parent]["TP_dict"]: if len(data_dict_com[parent]["TP_dict"][tp]["source_list"]) == 1: # if TP was predicted by only one method data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 50 if len(data_dict_com[parent]["TP_dict"][tp]["source_list"]) == 2: # if TP was predicted by two methods data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 40 if len(data_dict_com[parent]["TP_dict"][tp]["source_list"]) == 3: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 30 if len(data_dict_com[parent]["TP_dict"][tp]["source_list"]) == 4: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 20 if len(data_dict_com[parent]["TP_dict"][tp]["source_list"]) == 5: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 15 if len(data_dict_com[parent]["TP_dict"][tp]["source_list"]) == 6: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 10 if len(data_dict_com[parent]["TP_dict"][tp]["source_list"]) == 7: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 5 # if TP is predicted by all 8 methods then it doesn't change the score # check the combined probability (is saved as str so must convert to float)(only for enviPath files possible) for parent in data_dict_com: for tp in data_dict_com[parent]["TP_dict"]: # check first if it comes from enviPath method because otherwise it doesnt have a probability if data_dict_com.get(parent, {}).get(tp, {}).get("combined_prob") is not None: # each time a condition is fullfilled, the score is reduced (careful, the penalty is summed up!) if float(data_dict_com[parent]["TP_dict"][tp]["combined_prob"]) < 0.3: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 5 if float(data_dict_com[parent]["TP_dict"][tp]["combined_prob"]) < 0.1: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 5 if float(data_dict_com[parent]["TP_dict"][tp]["combined_prob"]) < 0.01: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 5 if float(data_dict_com[parent]["TP_dict"][tp]["combined_prob"]) < 0.005: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 10 if float(data_dict_com[parent]["TP_dict"][tp]["combined_prob"]) < 0.001: data_dict_com[parent]["TP_dict"][tp]["score"] = data_dict_com[parent]["TP_dict"][tp]["score"] - 10 # now the unwanted TPs will be deleted (delete the entries with very low score) # first copy the data dict com, so we can iterate over the copy, otherwise it gives runtime error: dictionary changed size during iteration data_dict_com_copy = copy.deepcopy(data_dict_com) for parent in data_dict_com_copy: for tp in data_dict_com_copy[parent]["TP_dict"]: if data_dict_com_copy[parent]["TP_dict"][tp]["score"] <= 0: del data_dict_com[parent]["TP_dict"][tp] # check for dublicates, if TP is found for other parent then append alternative_parent list of that parent for parent in data_dict_com: for tp in data_dict_com[parent]["TP_dict"]: for parent2 in data_dict_com: if tp in data_dict_com[parent2]["TP_dict"]: if data_dict_com[parent]["code_parent"][0] not in data_dict_com[parent2]["TP_dict"][tp]["code"]: # data_dict_com[parent2]["TP_dict"][tp]["alternative_parent"].append(data_dict_com[parent]["code_parent"]) data_dict_com[parent2]["TP_dict"][tp]["alternative_parent"] = data_dict_com[parent]["code_parent"] else: continue # create new dict to which the removed TPs are added removed_tps_dict = {} # if a parent has more than max allowed TPs, they get removed starting with lowest score # first copy the data dict com, so we can iterate over the copy, otherwise it gives runtime error: dictionary changed size during iteration data_dict_com_copy_3 = copy.deepcopy(data_dict_com) for parent in data_dict_com_copy_3: temp_tp_list = [] # create temporary lists containing the TP smiles and corresponding score of one parent temp_score_list = [] # create entries for every parent removed_tps_dict[parent] = {'TP_list': [], "parent_name" : [], "tp_name" : []} for tp in data_dict_com_copy_3[parent]["TP_dict"]: temp_tp_list.append(tp) temp_score_list.append(data_dict_com_copy_3[parent]["TP_dict"][tp]["score"]) while len(temp_tp_list) > max_TP_per_parent: # if parent has more than max_TP_per_parent TPs proceed index = temp_score_list.index(min(temp_score_list)) # find the first index of the lowest score # add smiles of TP that is deleted removed_tps_dict[parent]['TP_list'].append(temp_tp_list[index]) removed_tps_dict[parent]["parent_name"].append(data_dict_com_copy_3[parent]["code_parent"]) removed_tps_dict[parent]["tp_name"].append(data_dict_com_copy_3[parent]["TP_dict"][tp]["code"]) del data_dict_com[parent]["TP_dict"][(temp_tp_list[index])] # index of score is the same as the corresponding TP temp_score_list.pop(index) # now remove the score and the TP smiles from temporary list temp_tp_list.pop(index) do_pickle(data_dict_com, "data_dict_com_scored.pickle") parent_removed_list = [] tp_removed_list = [] tp_code_removed_list = [] parent_code_removed_list = [] for parent in removed_tps_dict: for tp in removed_tps_dict[parent]['TP_list']: parent_removed_list.append(parent) tp_removed_list.append(tp) for name in removed_tps_dict[parent]['parent_name']: parent_code_removed_list.append(name) for code in removed_tps_dict[parent]['tp_name']: tp_code_removed_list.append(code) df_removed_dict = {"Parent Code": parent_code_removed_list ,"Parent SMILES": parent_removed_list, "TP Code" : tp_code_removed_list, "TP SMILES": tp_removed_list} df_removed = pd.DataFrame.from_dict(df_removed_dict) df_removed.to_csv(output_removed_tps , index = False, sep = "\t") return data_dict_com ################################################################################################################################################################################################################################################################ # START SCRIPT assert type(file_location_1) == str, "file_location_1 must be a string!" assert type(prediction_method_1) == str, "prediction_method_1 must be a string!" assert type(package_method_1) == str, "package_method_1 must be a string!" assert type(file_location_2) == str, "file_location_2 must be a string!" assert type(prediction_method_2) == str, "prediction_method_2 must be a string!" assert type(package_method_2) == str, "package_method_2 must be a string!" assert type(file_location_3) == str, "file_location_3 must be a string!" assert type(prediction_method_3) == str, "prediction_method_3 must be a string!" assert type(package_method_3) == str, "package_method_3 must be a string!" assert type(file_location_4) == str, "file_location_4 must be a string!" assert type(prediction_method_4) == str, "prediction_method_4 must be a string!" assert type(package_method_4) == str, "package_method_4 must be a string!" assert type(file_location_5) == str, "file_location_5 must be a string!" assert type(prediction_method_5) == str, "prediction_method_5 must be a string!" assert type(package_method_5) == str, "package_method_5 must be a string!" assert type(file_location_6) == str, "file_location_6 must be a string!" assert type(prediction_method_6) == str, "prediction_method_6 must be a string!" assert type(package_method_6) == str, "package_method_6 must be a string!" assert type(file_location_7) == str, "file_location_7 must be a string!" assert type(prediction_method_7) == str, "prediction_method_7 must be a string!" assert type(package_method_7) == str, "package_method_7 must be a string!" assert type(file_location_8) == str, "file_location_8 must be a string!" assert type(prediction_method_8) == str, "prediction_method_8 must be a string!" assert type(package_method_8) == str, "package_method_8 must be a string!" assert type(code_location) == str, "code_location must be a string!" assert type(smi_location) == str, "smi_location must be a string!" assert type(name_location) == str, "name_location must be a string!" assert type(output_location_1) == str, "output_location_1 must be a string!" assert type(output_location_2) == str, "output_location_2 must be a string!" assert type(output_location_3) == str, "output_location_3 must be a string!" assert type(output_location_4) == str, "output_location_4 must be a string!" assert type(output_location_5) == str, "output_location_5 must be a string!" assert type(output_location_6) == str, "output_location_6 must be a string!" assert type(output_file_CD_masslist) == str, "output_file_CD_masslist must be a string!" assert type(output_file_all_data) == str, "output_file_all_data must be a string!" assert type(output_inclusion_pos) == str, "output_inclusion_pos must be a string!" assert type(output_inclusion_neg) == str, "output_inclusion_neg must be a string!" assert type(scoring_system) == bool, "scoring_sytem must be either 'True' or 'False'!" assert type(max_TP_per_parent) == int, "max_TP_per_parent must be an integer (e.g. 15 or 50)!" def load_mapping_files(code_location, smi_location, name_location): # read files with code, name and SMILES of selected parents to get dictionaries, the order is important! code_file = open(code_location) code_list = [] for line2 in code_file: code_list.append(line2.rstrip()) SMILES_comp_file = open(smi_location) SMILES_list = [] for line3 in SMILES_comp_file: SMILES_list.append(line3.rstrip()) name_file = open(name_location) name_list = [] for line4 in name_file: name_list.append(line4.rstrip()) code_dict = dict(zip(SMILES_list, code_list)) # dictionary with code of selected compounds with corresponding SMILES name_dict = dict(zip(SMILES_list, name_list)) # dictionary with name of selected compounds with corresponding SMILES return code_dict, name_dict ################################################################################################################################################################################################################################################################ # MAIN ################################################################################################################################################################################################################################################################ code_dict, name_dict = load_mapping_files(code_location, smi_location, name_location) # read first file data_dict_1 = file_to_csv(file_location_1, "data_dict_" + package_method_1 + ".pickle", output_location_1, prediction_method_1) # read second file (if available) if consider_file_2 == "yes": data_dict_2 = file_to_csv(file_location_2, "data_dict_" + package_method_2 + ".pickle", output_location_2, prediction_method_2) # read third file (if available) if consider_file_3 == "yes": data_dict_3 = file_to_csv(file_location_3, "data_dict_" + package_method_3 + ".pickle", output_location_3, prediction_method_3) # read fourth file (if available) if consider_file_4 == "yes": data_dict_4 = file_to_csv(file_location_4, "data_dict_" + package_method_4 + ".pickle", output_location_4, prediction_method_4) # read fifth file (if available) if consider_file_5 == "yes": data_dict_5 = file_to_csv(file_location_5, "data_dict_" + package_method_5 + ".pickle", output_location_5, prediction_method_5) # read sixth file (if available) if consider_file_6 == "yes": data_dict_6 = file_to_csv(file_location_6, "data_dict_" + package_method_6 + ".pickle", output_location_6, prediction_method_6) # read seventh file (if available) if consider_file_7 == "yes": data_dict_7 = file_to_csv(file_location_7, "data_dict_" + package_method_7 + ".pickle", output_location_7, prediction_method_7) # read eighth file (if available) if consider_file_8 == "yes": data_dict_8 = file_to_csv(file_location_8, "data_dict_" + package_method_8 + ".pickle", output_location_8, prediction_method_8) # import saved dictionaries # data_dict_1 = get_pickle("data_dict_1.pickle") # data_dict_2 = get_pickle("data_dict_2.pickle") # data_dict_3 = get_pickle("data_dict_3.pickle") # data_dict_4 = get_pickle("data_dict_4.pickle") # data_dict_5 = get_pickle("data_dict_5.pickle") # data_dict_6 = get_pickle("data_dict_6.pickle") # data_dict_7 = get_pickle("data_dict_7.pickle") # data_dict_8 = get_pickle("data_dict_8.pickle") # combine all data dicts into one and apply scoring system # also, generate mass list for CD, csv file with all the data and iclusion lists for QExactivePlus if scoring_system == True: if consider_file_2 == "yes": if consider_file_3 == "yes": if consider_file_4 == "yes": if consider_file_5 == "yes": if consider_file_6 == "yes": if consider_file_7 == "yes": if consider_file_8 == "yes": data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, data_dict_5, package_method_5, data_dict_6, package_method_6, data_dict_7, package_method_7, data_dict_8, package_method_8) data_dict_com_scored = score_dict(data_dict_com) combined_dict_to_csv(data_dict_com_scored, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, data_dict_5, package_method_5, data_dict_6, package_method_6, data_dict_7, package_method_7, "none", "none") data_dict_com_scored = score_dict(data_dict_com) combined_dict_to_csv(data_dict_com_scored, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, data_dict_5, package_method_5, data_dict_6, package_method_6, "none", "none", "none", "none") data_dict_com_scored = score_dict(data_dict_com) combined_dict_to_csv(data_dict_com_scored, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, data_dict_5, package_method_5, "none", "none", "none", "none", "none", "none") data_dict_com_scored = score_dict(data_dict_com) combined_dict_to_csv(data_dict_com_scored, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, "none", "none", "none", "none", "none", "none", "none", "none") data_dict_com_scored = score_dict(data_dict_com) combined_dict_to_csv(data_dict_com_scored, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, "none", "none", "none", "none", "none", "none", "none", "none", "none", "none") data_dict_com_scored = score_dict(data_dict_com) combined_dict_to_csv(data_dict_com_scored, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, "none", "none", "none", "none", "none", "none", "none", "none", "none", "none", "none", "none") data_dict_com_scored = score_dict(data_dict_com) combined_dict_to_csv(data_dict_com_scored, output_file_CD_masslist, output_file_all_data) if scoring_system == False: if consider_file_2 == "yes": if consider_file_3 == "yes": if consider_file_4 == "yes": if consider_file_5 == "yes": if consider_file_6 == "yes": if consider_file_7 == "yes": if consider_file_8 == "yes": data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, data_dict_5, package_method_5, data_dict_6, package_method_6, data_dict_7, package_method_7, data_dict_8, package_method_8) combined_dict_to_csv(data_dict_com, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, data_dict_5, package_method_5, data_dict_6, package_method_6, data_dict_7, package_method_7, "none", "none") combined_dict_to_csv(data_dict_com, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, data_dict_5, package_method_5, data_dict_6, package_method_6, "none", "none", "none", "none") combined_dict_to_csv(data_dict_com, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, data_dict_5, package_method_5, "none", "none", "none", "none", "none", "none") combined_dict_to_csv(data_dict_com, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, data_dict_4, package_method_4, "none", "none", "none", "none", "none", "none", "none", "none") combined_dict_to_csv(data_dict_com, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, data_dict_3, package_method_3, "none", "none", "none", "none", "none", "none", "none", "none", "none", "none") combined_dict_to_csv(data_dict_com, output_file_CD_masslist, output_file_all_data) else: data_dict_com = combine_dict(data_dict_1, package_method_1, data_dict_2, package_method_2, "none", "none", "none", "none", "none", "none", "none", "none", "none", "none", "none", "none") combined_dict_to_csv(data_dict_com, output_file_CD_masslist, output_file_all_data) ############################################################################################################################################################################################################################################################### print("Script finished successfully") # end of script ############################################################################################################################################################################################################################################################### # ░░░░░░░░███████████████░░░░░░░░ # ░░░░░█████████████████████░░░░░ # ░░░░████████████████████████░░░ # ░░░██████████████████████████░░ # ░░█████████████████████████████ # ░░███████████▀░░░░░░░░░████████ # ░░███████████░░░░░░░░░░░░░░░███ # ░████████████░░░░░░░░░░░░░░░░██ # ░█░░███████░░░░░░░░░░░▄▄░░░░░██ # █░░░░█████░░░░░░▄███████░░██░░█ # █░░█░░░███░░░░░██▀▀░░░░░░░░██░█ # █░░░█░░░░░░░░░░░░▄██▄░░░░░░░███ # █░░▄█░░░░░░░░░░░░░░░░░░█▀▀█▄░██ # █░░░░░░░░░░░░░░░░░░░░░░█░░░░██░ # ░███░░░░░░░░░░░░░░░░░░░█░░░░█░░ # ░░█░█░░░░░░░█░░░░░██▀▄░▄██░░░█░ # ░░█░█░░░░░░█░░░░░░░░░░░░░░░░░█░ # ░░░██░░░░░░█░░░░▄▄▄▄▄▄░░░░░░█░░ # ░░░██░░░░░░░█░░█▄▄▄▄░▀▀██░░█░░░ # ░░░██░░░░░░░█░░▀████████░░█░░░░ # ░░█░░█░░░░░░░█░░▀▄▄▄▄██░░█░░░░░ # ░░█░░░█░░░░░░░█░░░░░░░░░█░░░░░░ # ░█░░░░░█░░░░░░░░░░░░░░░░█░░░░░░ # ░░░░░░░░█░░░░░░█░░░░░░░░█░░░░░░ # ░░░░░░░░░░░░░░░░████████░░░░░░░ diff --git a/File_conversion/Prediction_output_to_mass_list/input/round 2/Eawag_PPS_BBD_results.tsv b/File_conversion/Prediction_output_to_mass_list/input/round 2/Eawag_PPS_BBD_results.tsv deleted file mode 100644 index 6ac0e59..0000000 --- a/File_conversion/Prediction_output_to_mass_list/input/round 2/Eawag_PPS_BBD_results.tsv +++ /dev/null @@ -1,1090 +0,0 @@ -relative reasonining true -immediate rules apply true -likelihood cutoff 3 -recursion depth 3 -calculation time 45.499 - C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F CN(C)C(=N)N=C(N)N COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -NC=O bt0144, bt0210, bt0063, bt0128 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCC=O bt0049, bt0023, bt0001, bt0063 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCCOCCOCC=O)ccc4O bt0049, bt0023, bt0063 -Nc1cc(Cl)c(O)c(O)c1S(=O)(=O)NC=O bt0144, bt0063, bt0128 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(=O)C(O)C(O)C(=O)CO)cc1 bt0002, bt0023 -COc1cc(O)c(CC(CC(N)C(O)CC(C(C)C)C(N)=O)C(C)C)cc1O bt0027, bt0064, bt0023, bt0243 -CC=O bt0002, bt0003, bt0023, bt0001 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0023, bt0063 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCC=O bt0003, bt0023, bt0001 -Cc1nc(Nc2ncc(s2)C([O-])=O)cc(n1)N1CCN(CC([O-])=O)CC1 bt0003, bt0001, bt0067 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCCOCC([O-])=O)C4Oc1c2C34CCNCC=C bt0003, bt0023, bt0063 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C([O-])=O)C(C)C)cc1OCCC=O bt0027, bt0023, bt0067, bt0243, bt0001 -Oc1ccc2CC(=O)OC3(O)CCC(=O)C4Oc1c2C34CCNCC=C bt0002, bt0023, bt0071, bt0063 bt0002, bt0071, bt0063 -Oc1ccc(Cl)c(c1O)C(F)(F)F bt0068, bt0065, bt0318 -OC1CCC2(O)C(=O)Cc3cc(O)c(O)c4OC1C2(CC=O)c34 bt0014, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(O)C(=O)C(=O)O2)cc1 bt0002, bt0071 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCC([O-])=O bt0003, bt0023, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3)OCCOCCOCCOCCOCCOCC=O bt0158, bt0049, bt0023, bt0063 -OCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0342, bt0023 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4OCCOCCOCCOCCOCCOCCOCC=O)ccc5O bt0049, bt0023, bt0050 -CNC(=N)N=C(N)N bt0063 -OCCNCC([O-])=O bt0003, bt0063 -OC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0049, bt0023, bt0063 bt0049, bt0063 -Oc1ccc2CC3N(CC=C)CCC4(C(=O)C(CCC34O)OCCOCC=O)c2c1O bt0002, bt0158, bt0023 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)C(=O)CCC([O-])=O)C(=O)CO bt0376, bt0022, bt0375 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl bt0024, bt0376, bt0375 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(NC(=O)OC)C(C)(C)C=O)C(C)(C)C bt0332, bt0002, bt0001 -[O-]C(=O)COCCOCCOCC=O bt0003, bt0023 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCC=O bt0158, bt0023, bt0001 -NC1Cc2ccc(O)c3OC4C(CCC1(O)C4(CC=O)c23)OCCOCCOCCO bt0049, bt0023, bt0063 -OCC(O)C=O bt0049, bt0023, bt0050, bt0063 bt0049, bt0050, bt0063 -OC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC2CO2)C1O bt0158, bt0049, bt0063 -Oc1cc2CC3NCCC45C(Oc(c24)c1O)C(=O)CCC35O bt0014, bt0049, bt0023, bt0063 bt0002, bt0014, bt0049, bt0063 -OC1CCC2(O)C3CC(CC(=O)C([O-])=O)=C(C(O)=O)C2(CCN3CC2CO2)C1O bt0014, bt0049, bt0351 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0158, bt0023 -CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -Cc1cccc(Cl)c1NC(=O)C1=CN=C(Nc2cc(nc(C)n2)N2CCNCC2)S1(=O)=O bt0193, bt0063, bt0162 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0049, bt0023 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)CN(N)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0002, bt0332, bt0067, bt0318, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCCOCCOCCOCC=O bt0158, bt0023, bt0001 -Oc1ccc2CC3NCCC45C(Oc1c24)OC(=O)CCC35O bt0049, bt0023, bt0071, bt0063 bt0002, bt0049, bt0071, bt0063 -OCCC([O-])=O bt0003, bt0023, bt0243, bt0067, bt0063 bt0003, bt0021, bt0063 bt0003, bt0021, bt0063 -N bt0002, bt0003, bt0027, bt0064, bt0241, bt0243, bt0023, bt0067, bt0063 bt0158, bt0049, bt0023, bt0063 bt0158, bt0049, bt0063 bt0065, bt0067 bt0014, bt0421, bt0144, bt0210, bt0063, bt0128 bt0002, bt0067, bt0318, bt0063 bt0068, bt0065, bt0067, bt0318, bt0063 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCCOCCOCCOCCOCC=O)C4Oc1c2C34CC([O-])=O bt0003, bt0023, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(O)C(=O)C2=O)cc1 bt0002 -Oc1c(Cl)cc2c(NC(=O)OC2(C#CC2(O)CC2)C(F)(F)F)c1O bt0005, bt0241 -OCCOCCOCCOCCOCCOCCO bt0002, bt0158, bt0049, bt0023, bt0063 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CO bt0022, bt0375, bt0071 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC bt0002 -NC(Cc1ccccc1)C(O)CN(N)Cc1ccc(cc1)-c1ccccn1 bt0067, bt0318, bt0063 -C\C=C(/N)C(Cl)C(=O)C([O-])=O bt0005, bt0351, bt0067 -OC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0063 bt0063 -COc1ccc(CC(O)(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCC=O bt0002, bt0241, bt0023 -CC(C)C(CC(N)C(O)CC(C(C)C)C(N)=O)Cc1ccc(O)c(OCCC=O)c1 bt0023, bt0243 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCC([O-])=O bt0003, bt0023, bt0001, bt0063 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3)c45 bt0049, bt0023, bt0063 -OC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0342, bt0023 bt0158, bt0342 -Oc1cccc(c1O)C(C([O-])=O)(c1ccccc1Cl)n1ccnc1 bt0351, bt0353 -CN bt0068, bt0067 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CC=O)C1O bt0158, bt0063 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)C=O bt0022, bt0001, bt0071 -CO bt0002, bt0003, bt0027, bt0241, bt0023, bt0243, bt0067, bt0063 bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 bt0002, bt0332, bt0384, bt0067, bt0318, bt0063 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)C=O bt0022, bt0001, bt0375 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCC([O-])=O bt0003, bt0049, bt0023, bt0001 -Nc1c(Cl)c(O)c(O)cc1CO bt0036, bt0005, bt0067 -CC12CCC3=C4CCOC(=O)C=C4CCC3C1CCC2(O)CC([O-])=O bt0071, bt0030 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0023, bt0063 -OCC1OC(C(=O)C(O)C1=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)OC(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CO bt0002, bt0022, bt0071 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCC=O)ccc4O bt0049, bt0023, bt0063 -OC1CCC2(O)C3C\C(=C\C(\O)=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0014, bt0158, bt0342 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCCOCC=O bt0023, bt0001 -COCCCOc1cc(CC(CC(N)C(=O)CC(O)(C(C)C)C([O-])=O)C(C)C)ccc1OC bt0002, bt0241, bt0067 -Cc1c(N)c(Cl)cc(O)c1O bt0005, bt0067, bt0162, bt0063 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCCOCCOCCOCCOCC=O)ccc4O bt0049, bt0023, bt0063 -CC12CCC3=C4CCOC(=O)CC4(O)CCC3C1CCC2(O)CC#N bt0021, bt0071 -COCCCOc1cc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1=O)NCC=C bt0002, bt0158, bt0063 -CC1CC2C3CCC4=COC(=O)CC(O)C4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0002, bt0021, bt0071 -OCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0049, bt0023, bt0063 -COCCCOc1cc(CC(O)(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)ccc1OC bt0002, bt0241 -OCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0158, bt0023 -[O-]C(=O)COCCOCCOCCOCCOCCOCC=O bt0003, bt0023 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CO bt0022 -ONC(=O)C(O)CCCCCC([O-])=O bt0027, bt0065, bt0242 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0071 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCCOCCOCCOCCOCCO)ccc4O bt0049, bt0023, bt0063 -OCC(C(=C)Nc1nccc(n1)-c1cccnc1)C(=O)C([O-])=O bt0036, bt0005, bt0351 -NC(=O)C([O-])=O bt0005, bt0065, bt0351 -COCCCOc1cc(CC(O)(CC(=O)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC bt0002, bt0241, bt0063 -OCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC=C bt0023, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3)OCCOCCOCC=O bt0158, bt0049, bt0023, bt0063 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4O)cc(O)c5O bt0014, bt0049, bt0050 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C\C(\C=C/C([O-])=O)=C\C([O-])=O bt0254, bt0023 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC=C bt0158, bt0023, bt0063 -OCCNCC=O bt0003, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC1CO1)OCCOCCOCCOCCOCC=O bt0158, bt0049, bt0023 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCC=O bt0049, bt0023, bt0001, bt0063 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CO bt0002, bt0022, bt0071 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4OCCOCCOCCOCCOCCOCC=O)ccc5O bt0049, bt0023, bt0050 -OCCOCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0342, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0063 -Cc1nc(Nc2nccs2)cc(n1)N1CCN(CC=O)CC1 bt0001, bt0067, bt0051 -CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(O)C(=O)CO bt0002, bt0024, bt0022, bt0375 -CCOc1ccc(Cc2cc(ccc2Cl)C(OC(CO)C(O)C(O)=O)C=O)cc1 bt0002, bt0434, bt0071 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC1CO1)OCCOCCOCCOCCOCCOCCOCC=O bt0158, bt0049, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1O bt0158, bt0049 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(nc(C)n2)N2CCN(CCO)CC2)s1=O bt0162 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)OC(=O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CCl bt0002, bt0375, bt0071 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(OCCC([O-])=O)c1 bt0003, bt0023 -NCCO bt0003, bt0063 -NC(N)=NC(N)=N bt0063 -OC1C(CCC2(O)C(=O)Cc3ccc(O)c(O)c3C12CCNCC=C)OCCOCCOCCOCCOCC=O bt0158, bt0023, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CO1)c45 bt0049 -OC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1=O)NCC=C bt0002, bt0158, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(O)C(O)C(O)C([O-])=O)cc1 bt0003, bt0023, bt0001 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C=O)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F bt0036, bt0001 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)(C)O)ccc1OC bt0002, bt0027, bt0241 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCCOCCOCCOCC([O-])=O)C4Oc1c2C34CCNCC=C bt0003, bt0023, bt0001, bt0063 -OC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0158, bt0023 bt0002, bt0158 -OC1C(OC(C(O)C1=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1)C=O bt0002, bt0001, bt0023 -OCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC=C bt0158, bt0023, bt0063 -OCCOCC=O bt0002, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCC=O)C4Oc1c2C34CCNCC=C bt0023, bt0001, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCN)C1O bt0158, bt0049, bt0063 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(nc(C)n2)N(CCN)CC=O)s1=O bt0063, bt0162 -Cc1cn(cn1)-c1cc(NC(=O)C([O-])=O)cc(c1)C(F)(F)F bt0036, bt0005, bt0351 -COCCCOc1cc(CC(O)(CC(N)C(=O)CC(O)(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC bt0002, bt0241 -NC1Cc2cc(O)c(O)c3OC4C(O)CCC1(O)C4(CC=O)c23 bt0014, bt0063 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCC=O bt0003, bt0023, bt0001 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C=O)C(=O)C(O)C2O)cc1 bt0002, bt0001 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45 bt0023 -COc1ccc(CC(O)(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCCO bt0002, bt0241, bt0023 -CC(C)(C)C(=O)C(=O)NN(CC(O)C(N)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1 bt0067, bt0318, bt0063 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C([O-])=O)C(C)C)cc1O bt0027, bt0023, bt0067, bt0243 -OCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0023, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C(=O)O1 bt0002, bt0158, bt0071 -OC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC([O-])=O)c34 bt0003, bt0063 -NC1Cc2ccc(O)c3OC4C(CCC1(O)C4(CC=O)c23)OCCOCCO bt0023, bt0063 -OCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0063 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)CN(N)Cc1ccc(cc1)-c1ccccn1)C(C)(C)CO bt0332, bt0002, bt0067, bt0318 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)cc1OCCCO bt0002, bt0241, bt0023 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCC=O bt0003, bt0023, bt0001 -OC1C(=O)CCC2(O)C3CC(CC(=O)C([O-])=O)=C(C([O-])=O)C12CCN3CC=C bt0002, bt0014, bt0351 -OCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45 bt0003, bt0023, bt0001 -OCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(O)CO)c45 bt0049, bt0023, bt0050 -OCC(O)C(O)C(O)C=O bt0023, bt0237 -OC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3)c45 bt0049, bt0023, bt0050, bt0063 bt0049, bt0050, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0342 -OCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(O)CO)c45 bt0049, bt0023, bt0050 -OC(C=O)C(O)C(O)C(O)C(=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0001, bt0023 -OC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC([O-])=O)C1O)NCC=C bt0003, bt0158, bt0063 -OC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0049, bt0023, bt0063 bt0049, bt0063 -NC1Cc2ccc(O)c3OC4C(CCC1(O)C4(CC=O)c23)OCCOCCOCCOCCOCCO bt0023, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0049, bt0063 -Oc1cc2CC(=O)C3(O)CCC(=O)C4Oc(c2C34CCNCC=C)c1O bt0002, bt0014, bt0023, bt0063 bt0002, bt0014, bt0063 -[O-]C(=O)C([O-])=O bt0005, bt0351, bt0067 -Nc1c(Cl)cc(O)c(O)c1CO bt0036, bt0005, bt0067 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)C(C)(C)O)ccc1OC bt0002, bt0241 -NCNc1cc(Cl)c(c(O)c1O)S(N)(=O)=O bt0014, bt0144, bt0210, bt0128 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCCOCCOCCOCCOCC=O bt0158, bt0023, bt0001 -CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1 bt0068 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4OCC=O)ccc5O bt0049, bt0023, bt0050 -OCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0049, bt0023, bt0063 -OCCOCCOCCOCC([O-])=O bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -OC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0023, bt0063 bt0158, bt0063 -NC1Cc2ccc(O)c(O)c2C2(CC=O)C(O)C(O)CCC12O bt0158, bt0049, bt0063 -[O-]C(=O)C=O bt0003, bt0001, bt0063 bt0003, bt0023, bt0001 -C\C(C([O-])=O)=C(/Nc1nccc(n1)-c1cccnc1)\C=C\C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1 bt0005, bt0254, bt0051 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)Cc1ccc(O)c(O)c1 bt0027, bt0023 -COc1ccc(CC(O)(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1O bt0002, bt0241, bt0023 -CC1CC2C3CC\C(=C\O)C(C)(\C=C/C([O-])=O)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CO bt0024, bt0022, bt0071 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0023, bt0001 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(O)c1 bt0023 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)C=O bt0002, bt0022, bt0001 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1O bt0002, bt0023 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1O bt0023, bt0063 -OCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0063 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)C(O)(CNC([O-])=O)CC([O-])=O)c2)cc(c1)C(F)(F)F bt0377, bt0005, bt0021 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(N)=O)C(C)C)cc1O bt0027, bt0023, bt0243 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(N)C(C)(C)C)C(C)(C)CO bt0332, bt0002, bt0318 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)C=O bt0024, bt0022, bt0001, bt0375 -OC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC=C bt0023, bt0063 bt0063 -Oc1ccc2CC3NCCC45C(Oc1c24)C(=O)CCC35O bt0002, bt0049, bt0023, bt0063 bt0002, bt0049, bt0063 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45 bt0003, bt0023, bt0001 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3=O)ccc4O bt0002, bt0023, bt0063 bt0002, bt0063 -[O-]C(=O)C=C bt0002, bt0003, bt0014, bt0158, bt0023, bt0063 bt0002, bt0003, bt0014, bt0158, bt0351, bt0063 -C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCC=O bt0049, bt0023, bt0001 -COCCC([O-])=O bt0002, bt0003, bt0027, bt0241, bt0023, bt0243, bt0067, bt0063 -CC(C)(C(N)=O)C([O-])=O bt0002, bt0003, bt0241, bt0243, bt0023, bt0067, bt0063 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCN(CCO)CC=O)nc(C)n2)s1=O bt0063, bt0162 -OCC(O)CNC1Cc2ccc(O)c3OC4C(O)CCC1(O)C4(CC=O)c23 bt0049, bt0050, bt0063 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(OCCCO)c1 bt0023 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4=O)ccc5O bt0002, bt0049, bt0023, bt0050 bt0002, bt0049, bt0050 -OC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0071, bt0063 bt0071, bt0063 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1OCCCO bt0027, bt0023, bt0063 -[O-]C(=O)c1ccco1 bt0024, bt0002, bt0021, bt0022, bt0071 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(N)C(C)(C)CO)C(C)(C)C bt0332, bt0002, bt0318 -Cc1cc(O)c(O)c(Cl)c1N bt0005, bt0067, bt0162, bt0063 -COC(=O)NC(C(=O)NN(CC(=O)C(=O)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0002, bt0332, bt0067, bt0318, bt0063 -Cc1cc(O)c(O)c(Cl)c1O bt0388, bt0005, bt0067 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(N)=O)C(C)C)cc1OCCC=O bt0023, bt0243, bt0063 -Cc1ccc(cc1Nc1nccc(n1)C(\CC([O-])=O)=C/NC(O)=O)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(CO)c1 bt0377, bt0036, bt0005 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(N)=O)C(C)C)ccc1OC bt0002, bt0027, bt0243 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C([O-])=O)C(C)C)cc1O bt0002, bt0027, bt0067, bt0023, bt0243 -OCCOCCOCC([O-])=O bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -CC(C)(C)C(N)C(=O)NC(Cc1ccccc1)C(O)CN(N)Cc1ccc(cc1)-c1ccccn1 bt0067, bt0318, bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0049, bt0023, bt0063 -OCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45 bt0003, bt0023, bt0001 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCC=O)C4Oc1c2C34CCNCC1CO1 bt0049, bt0023, bt0063 -OCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0023, bt0063 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(=O)C(C)(C)C)C(C)(C)C bt0002, bt0318, bt0063 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(O)C(=O)CCl bt0002, bt0024, bt0071 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(=O)NCC(C)(C)C([O-])=O)C(C)(C)O)C(C)C)ccc1OC bt0002, bt0027, bt0241 -CC1CC2C3CCC4=COC(=O)CC(O)C4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CO bt0021, bt0022, bt0071 -C\C(C([O-])=O)=C(/Nc1nccc(n1)-c1cccnc1)C=C(C([O-])=O)C([O-])=O bt0005, bt0067, bt0254 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(=O)C(O)C(=O)C(=O)CO)cc1 bt0002, bt0023 -NC(=O)C(O)CCCCCC(=O)NO bt0065, bt0242 -Cc1nc(Nc2ncc(s2)C([O-])=O)cc(n1)N1CCN(CCO)CC1 bt0067 -Cc1ccc(cc1Nc1nccc(n1)-c1cnc(O)c(O)c1)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C=O)c1 bt0036, bt0005, bt0001 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCNCC=C)C1O bt0158, bt0342, bt0063 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cnc(O)c(O)c3)c2)cc(c1)C(F)(F)F bt0005 -ONC(=O)CCC([O-])=O bt0067, bt0337 -Cc1ccc(cc1Nc1nccc(n1)-c1cnc(O)c(O)c1)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(CO)c1 bt0036, bt0005 -C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -COc1cc(O)c(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1O bt0027, bt0064, bt0023 -Nc1cc(Cl)c(cc1O)S(N)(=O)=O bt0421, bt0210, bt0144, bt0063 -OCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CO1)c45 bt0049, bt0023 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C=O)C(O)C(O)C2=O)cc1 bt0002, bt0001 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(=O)OC(=O)C2O)cc1 bt0002, bt0071 -OC1CCC(=O)C2(CCNCC=C)C1Oc1c2c(CC(O)=O)ccc1O bt0434, bt0071, bt0063 -OCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(O)CO)c45 bt0049, bt0023, bt0050 -OC1CCC2(O)OC(=O)Cc3cc(O)c(O)c4OC1C2(CCNCC=C)c34 bt0014, bt0071, bt0063 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C([O-])=O)C(C)C)cc1OCCCO bt0027, bt0067, bt0023, bt0243, bt0063 -NS(=O)(=O)c1cc(c(NC=O)cc1Cl)S([O-])(=O)=O bt0144, bt0063 -COC(=O)NC(C([O-])=O)C(C)(C)C=O bt0332, bt0001, bt0067 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCCOCCOCCOCC=O)C4Oc1c2C34CCNCC=C bt0023, bt0001, bt0063 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCC=O bt0049, bt0023, bt0001 -OC1C(O)C(=O)C(OC1C=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0001, bt0023 -OCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0023, bt0063 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C([O-])=O)C(C)C)cc1OCCCO bt0027, bt0067, bt0023, bt0243 -CC([O-])=O bt0351, bt0352, bt0353 bt0005, bt0351, bt0067 bt0071, bt0030, bt0427 bt0002, bt0003, bt0023 bt0027, bt0351, bt0065, bt0352, bt0067, bt0254, bt0337, bt0348 bt0036, bt0005, bt0351 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0023, bt0063 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCCO bt0002, bt0023 -Cc1cccc(Cl)c1NC(=O)C1=CN=C(Nc2cc(nc(C)n2)N2CCN(CCO)CC2)S1(=O)=O bt0193, bt0162 -C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -CCOc1ccc(Cc2cc(C=O)ccc2Cl)cc1 bt0002, bt0023, bt0237 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCCO)ccc4O bt0049, bt0023, bt0063 -OC1CCC2(O)C(CC(CC(=O)C([O-])=O)=C(C([O-])=O)C2(CC=O)C1O)NCC=C bt0014, bt0351, bt0063 -[O-]C(=O)COCCOCCOCCOCCOCC=O bt0003, bt0023 -Cc1nc(NCCN(CCO)CC=O)cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)n1 bt0063 -OC1CCC2(O)C3CC(CC(=O)C([O-])=O)=C(C(O)=O)C2(CCN3CC=C)C1O bt0014, bt0351, bt0023 bt0014, bt0351 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(N)=O)C(C)(C)O)ccc1OC bt0002, bt0241, bt0243 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCO)ccc4O bt0049, bt0023, bt0063 -Oc1ccc2CC3N(CC=C)CCC4(C(=O)C(CCC34O)OCCOCCOCCOCC=O)c2c1O bt0002, bt0158, bt0023 -OC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0023 bt0158, bt0049 -OC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1O bt0158, bt0023 bt0158 -OCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1O bt0158, bt0049, bt0023, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCCOCCOCC=O bt0158, bt0023, bt0001 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC=C bt0158, bt0023, bt0063 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1cc(O)c(O)cc1O bt0064, bt0023 -OC1C(=O)CCC2(O)C3Cc4cc(O)c(O)c(O)c4C12CCN3CC=C bt0014, bt0158, bt0023 bt0002, bt0014, bt0158 -COCCCOc1cc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)ccc1OC bt0027, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C=O)C(O)C(=O)C2O)cc1 bt0002, bt0001 -COCCOCC=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCCOCC=O bt0158, bt0023, bt0001 -Cc1nc(Nc2ncc(C([O-])=O)s2=O)cc(n1)N(CCNCCO)CC=O bt0067, bt0063, bt0162 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3)c45 bt0049, bt0050, bt0063 -OC1CCC2(O)C(Cc3cc(O)c(O)c4OC1C2(CC=O)c34)NCC=C bt0014, bt0023, bt0063 bt0014, bt0063 -Cc1cn(cn1)-c1cc(NC(=O)c2cc(Nc3nccc(n3)-c3cccnc3)c(C)c(O)c2O)cc(c1)C(F)(F)F bt0005 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1O bt0027, bt0023 -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -OCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0342, bt0023 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C=O)C(=O)C(=O)C2O)cc1 bt0002, bt0001 -OC1CCC2(O)C(=O)CC(CC(=O)C([O-])=O)=C(C(O)=O)C2(CCNCC=C)C1O bt0014, bt0351, bt0063 -CC(C)C(CC(N)C(O)CC(C(C)C)C([O-])=O)Cc1ccc(O)c(O)c1 bt0027, bt0023, bt0067, bt0243 -OCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45 bt0003, bt0023, bt0001 -OCCOCCOCC=O bt0002, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -NCCC12C3Oc4c1c(CC(=O)OC2(O)CCC3O)ccc4O bt0071, bt0063 -CC1CC(C2CCC3=CC(=O)C=CC3(C)C2(O)Cl)C(C)(CC([O-])=O)C1(OC(=O)c1ccco1)C(=O)CCl bt0024, bt0002, bt0071 -OCCOCCOCCOCCOCC([O-])=O bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -Cc1nc(NCCNCC=O)cc(Nc2ncc(s2)C([O-])=O)n1 bt0067, bt0063 -OC1CCC2(O)C(Cc3cc(O)c(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0014, bt0049, bt0063 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C([O-])=O)C(C)C)cc1OCCC([O-])=O bt0003, bt0023, bt0067 -OC(C(O)C(O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1)C(O)C(=O)C=O bt0001, bt0023 -C\C(C([O-])=O)=C(/N)\C(\Cl)=C/C([O-])=O bt0005, bt0254, bt0067 -NC1Cc2ccc(O)c3OC4C(CCC1(O)C4(CC=O)c23)OCCO bt0049, bt0023, bt0063 -OC1CCC2(O)C(Cc3cc(O)c(O)c(O)c3C2(CC=O)C1O)NCC=C bt0014, bt0158, bt0063 -[O-]C(=O)C(\C=C\Nc1nccc(n1)-c1cccnc1)C(=O)C([O-])=O bt0005, bt0351, bt0067 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C(O)C(=O)C(=O)C=O)cc1 bt0002, bt0001, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1=O bt0002, bt0158, bt0049 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0023 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0002 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CO1)c45 bt0049, bt0023 -FC(F)(F)C1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1=O bt0002, bt0242 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCC([O-])=O bt0003, bt0049, bt0023, bt0001 -OCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(=O)CO)c45 bt0002, bt0049, bt0050 -Cc1nc(Nc2ncc(C([O-])=O)s2=O)cc(n1)N1CCN(CC=O)CC1 bt0001, bt0067, bt0162 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(nc(C)n2)N(CCNCCO)CC=O)s1=O bt0063, bt0162 -Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N(CCNCC=O)CC([O-])=O bt0003, bt0001, bt0063 -COC(=O)NC(C(=O)NN(CC(O)C(Cc1ccccc1)NC(=O)C(N)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0318 -COCC([O-])=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -OCC(O)C(O)C(=O)CO bt0002, bt0373, bt0023 -COc1cc(O)c(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1O bt0064, bt0023 -OC1OC(=O)CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C bt0158, bt0023, bt0071 bt0002, bt0158, bt0071 -COCCOCCOCCOCCOCC([O-])=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -[O-]C(=O)Nc1ccc(Cl)c(c1)C(F)(F)F bt0068, bt0027, bt0243 -OC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1=O bt0002, bt0158, bt0063 -COC(=O)NC(C(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)OC)C(C)(C)C=O)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0332, bt0002, bt0001 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCN)c34 bt0049, bt0071, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC(=O)C2(CCNCC=C)C1Oc1c2c(CC(O)=O)ccc1O bt0434, bt0071, bt0063 -CC1CC2C3CCC4=COC(=O)CC(O)C4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0021, bt0071 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0071, bt0063 -N\C=C(/Cl)CC(=O)C([O-])=O bt0005, bt0351, bt0067 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCC([O-])=O bt0003, bt0023, bt0001, bt0063 -OCC(=O)C(=O)C(O)C(O)C(O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -Cc1cn(cn1)-c1cc(NC(=O)c2cc(Nc3nccc(n3)-c3cccnc3)c(CO)c(O)c2O)cc(c1)C(F)(F)F bt0036, bt0005 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCCOCC=O)ccc4O bt0049, bt0023, bt0063 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(N)=O)C(C)C)cc1OCCC=O bt0027, bt0023, bt0243, bt0001 -OCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1O bt0158, bt0023 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(CO)c(Nc3nccc(n3)C(\CC([O-])=O)=C/NC(O)=O)c2)cc(c1)C(F)(F)F bt0377, bt0036, bt0005 -Oc1ccc2CC(NCC3CO3)C3(O)CCC(=O)C4Oc1c2C34CC=O bt0002, bt0049, bt0023, bt0063 bt0002, bt0049, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)ccc1O bt0002, bt0241, bt0023 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C(O)C(O)C(=O)C=O)cc1 bt0001, bt0023 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1O bt0158, bt0049, bt0023, bt0063 -OC1CCC2(O)C3Cc4cc(O)c(O)c5OC1C2(CCN3CC=C)c45 bt0014, bt0023 bt0014 -NC(=O)C(=O)CCCCCC(=O)NO bt0002, bt0065, bt0242 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(O)C(=O)C(=O)CO)cc1 bt0002, bt0023 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(N)=O)C(C)C)ccc1O bt0002, bt0243, bt0023 -OC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1=O bt0002, bt0158, bt0049, bt0063 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1O bt0158, bt0049, bt0023, bt0063 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0342, bt0023 -NC(Cc1ccccc1)C(=O)CN(N)Cc1ccc(cc1)-c1ccccn1 bt0002, bt0332, bt0067, bt0318 -OCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45 bt0003, bt0023, bt0001 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C([O-])=O)C(C)C)cc1OCCC=O bt0027, bt0023, bt0067, bt0243, bt0063 -Cc1cn(cn1)-c1cc(N)cc(c1)C(F)(F)F bt0005, bt0351, bt0067, bt0254 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCC=O)C4Oc1c2C34CC([O-])=O bt0003, bt0023, bt0063 -OCCOCCOCCOCCO bt0002, bt0158, bt0049, bt0023, bt0063 -OC(C1CCC(CC1)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc1C([O-])=O bt0373, bt0242, bt0044 -OC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3)C1O bt0158, bt0049, bt0342, bt0063 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(N)=O)C(C)C)cc1OCCC([O-])=O bt0003, bt0023, bt0243 -Cc1nc(Nc2ncc(s2)C([O-])=O)cc(n1)N(CCN)CC=O bt0067, bt0063 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCCOCCOCC=O)C4Oc1c2C34CCNCC1CO1 bt0049, bt0023, bt0063 -Cc1nc(NCCN(CCO)CC=O)cc(Nc2nccs2)n1 bt0067, bt0051, bt0063 -OCCOCCOCCOCC=O bt0002, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CCl bt0375, bt0071 -COCCCOc1cc(CC(O)(CC(N)C(=O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)C(C)C)ccc1OC bt0002, bt0241 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3C\C(=C\CC(=O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0044, bt0342 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0063 -OC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0071, bt0063 -[O-]C(=O)C(=O)C(C=C)C(c1ccccc1)(c1ccccc1Cl)n1ccnc1 bt0351, bt0353 -[O-]C(=O)CNc1nccc(n1)-c1cccnc1 bt0005, bt0351, bt0352 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(N)C(C)(C)C)C(C)(C)C bt0002, bt0318 -COC(=O)NC(C(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0002, bt0318 -CC(C)C(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(OCCCO)c1 bt0002, bt0023 -OC1CC1C#CC1(OC(=O)Nc2c(O)c(O)c(Cl)cc12)C(F)(F)F bt0005, bt0242 -OC1CCC2(O)C3CC(CC(=O)C([O-])=O)=C(C([O-])=O)C2(CCN3)C1O bt0014, bt0351, bt0063 -CC1CC2C3CCC4(O)CC(=O)C=CC4(C)C3(Cl)OC(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0002, bt0021, bt0071 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC=C bt0023, bt0063 -OC1C(O)C(OC(C1O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1)C([O-])=O bt0003, bt0023, bt0001 -NC1Cc2ccc(O)c3OC4C(O)CCC1(O)C4(CC=O)c23 bt0023, bt0063 bt0049, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C(O)C(O)C2O)C([O-])=O)cc1 bt0003, bt0001 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCC([O-])=O bt0003, bt0023, bt0001 -CN(C)C(=N)N=C(N)N -CC1CC2C3CCC4=COC(=O)CC(O)C4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CCl bt0021, bt0375, bt0071 -[O-]S(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl bt0144 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0158, bt0023, bt0001 -OC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC1CO1 bt0158, bt0049, bt0063 -CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -OCC(O)C(O)C(O)C(O)C(=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0023 -OCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CO1)c45 bt0049, bt0023 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)C=O bt0022, bt0001 -NC1Cc2ccc(O)c3OC4C(CCC1(O)C4(CC=O)c23)OCCOCCOCCOCCOCCOCCOCCO bt0023, bt0063 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCC([O-])=O bt0003, bt0023, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(N)Cc3ccc(O)c4OC1C2(CC([O-])=O)c34 bt0003, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1O bt0158, bt0023 -CC(C)(C)CN bt0002, bt0067, bt0318, bt0051 -OCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(O)CO)c45 bt0049, bt0023, bt0050 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C([O-])=O)C(C)C)cc1OCCC=O bt0002, bt0023, bt0067 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(=O)C(O)C2O)cc1 bt0002 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl bt0024, bt0376, bt0375, bt0071 -COCCCOc1cc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)ccc1OC bt0027 -OC1CCC2(O)C3CC(CC(=O)C([O-])=O)=C(C(O)=O)C2(CCN3)C1O bt0014, bt0351, bt0063 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(O)CO)c45 bt0049, bt0023, bt0050 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO bt0024, bt0376, bt0022, bt0375 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCC([O-])=O bt0003, bt0049, bt0023, bt0001 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)C(\CC([O-])=O)=C/N)c2)cc(c1)C(F)(F)F bt0377, bt0005, bt0318 -OCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0023, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC(O)CO)C1O bt0158, bt0049, bt0050 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1OCCC([O-])=O bt0003, bt0027, bt0023 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(=O)C(O)C(=O)O2)cc1 bt0002, bt0071 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCC=O bt0049, bt0023, bt0001 -COCCOCCOCCO bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -Cc1nc(Nc2nccs2=O)cc(n1)N1CCN(CCO)CC1 bt0067, bt0051, bt0162 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCC=O bt0049, bt0023, bt0001, bt0063 -OC1C(=O)CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C bt0002, bt0158, bt0023 bt0002, bt0158 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCC=O bt0049, bt0023, bt0001 -OC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1=O bt0002, bt0158, bt0342 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C([O-])=O)C(C)C)cc1O bt0027, bt0023, bt0067, bt0243, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C(O)C(=O)C2O)C([O-])=O)cc1 bt0002, bt0003, bt0001 -CC(C)(C=O)C(N)=O bt0002, bt0003, bt0064, bt0241, bt0243, bt0023, bt0067, bt0063 -CC(C)C(CC(N)C(O)CC(C(C)C)C([O-])=O)Cc1ccc(O)c(OCCC=O)c1 bt0023, bt0067 -Oc1ccccc1O bt0065, bt0067 -COc1ccc(CC(CC(N)C(=O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)C(C)C)cc1OCCCO bt0002, bt0241, bt0023 -NC(=O)CCCCCC(=O)C(=O)NO bt0002, bt0065, bt0242 -OCC1OC(C(=O)C(O)C1O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCC([O-])=O bt0002, bt0003, bt0023 -OC1CCC2(O)C3CC(CC(=O)C([O-])=O)=C(C([O-])=O)C2(CCN3CC=C)C1=O bt0002, bt0014, bt0351 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1OCCC=O bt0027, bt0023, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(O)(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1O bt0002, bt0241, bt0023 -CC(C)C(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(O)c1 bt0002, bt0023 -OC1C(=O)CCC2(O)C(Cc3ccc(O)c(O)c3C12CC=O)NCC=C bt0002, bt0158, bt0023, bt0063 bt0002, bt0158, bt0063 -OCC1OC(C(=O)C(=O)C1O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -COc1ccc(CC(CC(N)C(=O)CC(O)(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1O bt0002, bt0241, bt0023 -OCC1OC(OC(=O)C(O)C1O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023, bt0071 -CC1CC2C3CC\C(=C\O)C(C)(\C=C/C([O-])=O)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0024, bt0002, bt0071 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1=O bt0002, bt0158, bt0063 -C\C(=C\C([O-])=O)\C(\N)=C(\Cl)C([O-])=O bt0005, bt0254, bt0067 -C=O bt0002, bt0003, bt0027, bt0064, bt0241, bt0023, bt0243, bt0067, bt0001, bt0063 bt0063 bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 bt0384, bt0001, bt0318 bt0068, bt0243, bt0067, bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0023, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC([O-])=O)c34 bt0003, bt0049, bt0063 -OC1CCC2(O)C3Cc4cc(O)c(O)c(O)c4C2(CCN3)C1O bt0014, bt0158, bt0063 -COCCC=O bt0002, bt0027, bt0241, bt0023, bt0243, bt0067, bt0063 -NS(=O)(=O)c1cc(O)c(NC=O)cc1Cl bt0210, bt0144, bt0063 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCNCC([O-])=O)nc(C)n2)s1 bt0003, bt0063 -OCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0158, bt0023, bt0001, bt0063 -CC(C)C(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(O)c1 bt0023, bt0063 -OC1C(=O)CCC2(O)C3CC(CC(=O)C([O-])=O)=C(C(O)=O)C12CCN3CC=C bt0014, bt0351, bt0023 bt0002, bt0014, bt0351 -OCc1cn(cn1)-c1cc(NC(=O)C([O-])=O)cc(c1)C(F)(F)F bt0036, bt0005, bt0351 -Clc1ccc(cc1)C1CCC(CC1)C1C(=O)C(=O)c2ccccc2C1=O bt0044 -CC1CC2C3CC\C(=C\O)C(C)(\C=C/C([O-])=O)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0024, bt0071 -OCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1O bt0158, bt0049, bt0023, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(=O)C(O)C(=O)CO)cc1 bt0002, bt0023 -Cc1nc(Nc2nccs2)cc(n1)N1CCNCC1 bt0067, bt0051, bt0063 -c1ccoc1 bt0024, bt0002, bt0021, bt0022, bt0071, bt0051 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCCOCCOCC=O)C4Oc1c2C34CC([O-])=O bt0003, bt0023, bt0063 -[O-]C(=O)CCC(=O)C([O-])=O bt0024, bt0376, bt0002, bt0022, bt0375 -CC(C)C(CC(N)C(O)CC(C(C)C)C(N)=O)Cc1ccc(O)c(O)c1 bt0027, bt0023, bt0243 -Cc1nc(NCCN(CCO)CC=O)cc(Nc2ncc(s2)C([O-])=O)n1 bt0067, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC([O-])=O)C1O)NCC=C bt0003, bt0158, bt0063 -OC1CC1C#CC1(OC(=O)Nc2ccc(Cl)cc12)C(F)(F)F bt0242 -OCCOCCOCCO bt0002, bt0158, bt0049, bt0023, bt0050, bt0063 -OCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0023 -[O-]C(=O)CCC([O-])=O bt0065, bt0254, bt0348 -ONC(=O)CCCCCC(O)C([O-])=O bt0027, bt0065, bt0242 -Cc1nc(N)cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)n1 bt0003, bt0063 -COCCCOc1cc(CC(CC(N)C(C)=O)C(C)C)ccc1OC bt0002, bt0241, bt0427 -OCC1OC(C(O)C(=O)C1=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -OC(CN1CCC23C4Oc5c2c(CC1C3(O)CCC4O)ccc5O)C=O bt0049, bt0001, bt0050 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CO1)c45 bt0049, bt0023 -Oc1cc2c(NCNS2(=O)=O)cc1Cl bt0210, bt0144 -Oc1ccc2CC3N(CC=C)CCC4(C(=O)C(CCC34O)OCCOCCOCC=O)c2c1O bt0002, bt0158, bt0023 -COCCCOc1cc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)ccc1O bt0027, bt0023 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0049, bt0023, bt0001 -Oc1ccc2CC3N(CC=C)CCC4(C(=O)C(=O)CCC34O)c2c1O bt0002, bt0158, bt0023 bt0002, bt0158 -Oc1ccc2CC(=O)C3(O)CCC(OCC=O)C4Oc1c2C34CCNCC1CO1 bt0049, bt0023, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC1CO1 bt0158, bt0049, bt0063 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCCOCC=O)C4Oc1c2C34CC([O-])=O bt0003, bt0023, bt0063 -OC1C(=O)CCC2(O)C(=O)Cc3ccc(O)c(O)c3C12CCNCC=C bt0002, bt0158, bt0023, bt0063 bt0002, bt0158, bt0063 -OCC1OC(C(O)C(O)C1=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -Cc1nc(Nc2ncc(s2)C([O-])=O)cc(n1)N1CCN(CC=O)CC1 bt0001, bt0067 -CC(C)C(CC(N)C(O)CC(C(C)C)C(N)=O)Cc1ccc(O)c(OCCCO)c1 bt0243, bt0023 -[O-]C(=O)\C=C/C=C\C([O-])=O bt0065, bt0254, bt0067 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)C(=O)CCC([O-])=O)C(=O)CCl bt0376, bt0375 -CC(C)(C)C(N)C(=O)NN(CC(O)C(=O)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1 bt0067, bt0243, bt0318, bt0063 -OC1C(=O)CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C12CCN3CC=C bt0002, bt0158, bt0342, bt0023 bt0002, bt0158, bt0342 -OC1CCC2(O)C3CC(=O)C(C([O-])=O)C2(CCN3CC=C)C1O bt0014, bt0351, bt0352 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C([O-])=O)C(C)C)ccc1O bt0002, bt0067, bt0023 -OCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0063 -CC12CCC3=C4CCOC(=O)C=C4CCC3C1CCC2(O)CC#N bt0071 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3)C1O bt0158, bt0049, bt0342, bt0063 -Nc1ccc(Oc2cc(nc(O)c2O)C([O-])=O)cc1F bt0068, bt0005, bt0067 -OCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0071, bt0063 -OCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC=C bt0158, bt0023, bt0063 -OC1C(CCC2(O)C(=O)Cc3ccc(O)c(O)c3C12CCNCC=C)OCCOCC=O bt0158, bt0023, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(=O)C(O)C(O)C(=O)CO)cc1 bt0002, bt0023 -OCCOCCOCCOCCOCCOCC=O bt0002, bt0158, bt0049, bt0023, bt0001, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(=O)C(O)C(O)CO)cc1 bt0002, bt0023 -COCCOCC([O-])=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0071, bt0063 -CC(=O)Nc1nccc(n1)-c1cccnc1 bt0005, bt0351, bt0352 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(N)=O)C(C)C)cc1OCCCO bt0027, bt0243, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1O bt0158 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(=O)CCC35O bt0002, bt0049, bt0023 bt0002, bt0049 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(CO)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F bt0036 -COCCOCCOCCOCCOCCO bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -Cc1cn(cn1)-c1cc(NC(=O)C(=C\C(\Nc2nccc(n2)-c2cccnc2)=C(\CO)C([O-])=O)\C([O-])=O)cc(c1)C(F)(F)F bt0036, bt0005, bt0254 -OCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CO1)c45 bt0049, bt0023 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(=O)C(O)C(=O)C(O)CO)cc1 bt0002, bt0023 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCC=O)C4Oc1c2C34CCNCC=C bt0023, bt0001, bt0063 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCC=O bt0002, bt0023, bt0001 -OCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0023, bt0063 -NC1Cc2ccc(O)c3OC4C(CCC1(O)C4(CC=O)c23)OCCOCCOCCOCCOCCOCCO bt0049, bt0023, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC1CO1)OCC=O bt0158, bt0049, bt0023 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C(=O)C(O)C(=O)C=O)cc1 bt0002, bt0001, bt0023 -COCCCOc1cc(CC(CC(N)C(O)CC(C(C)C)C([O-])=O)C(C)C)ccc1OC bt0027, bt0067, bt0243 -OCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0023, bt0063 -OCC(=O)C(O)C(O)C(=O)C(O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -NCNc1cc(Cl)c(O)cc1S([O-])(=O)=O bt0210, bt0144 -OC1CCC2(O)C3C\C(=C\CC(=O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0044, bt0342 -Oc1c(O)c(cc(c1Cl)S([O-])(=O)=O)S([O-])(=O)=O bt0065, bt0144 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCC=O)ccc4O bt0049, bt0023, bt0063 -CC(C)C(CC(N)C(O)CC(C(C)C)C([O-])=O)Cc1ccc(O)c(OCCCO)c1 bt0067, bt0023 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)C(C)C)ccc1OC bt0002, bt0241 -OCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0023, bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(O)CO)c45 bt0049, bt0023, bt0050 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCCOCCOCCOCCO)ccc4O bt0049, bt0023, bt0063 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCC=O bt0023, bt0001, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -CC(\C(N)=C\Cl)C(=O)C([O-])=O bt0005, bt0351, bt0067 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4OCCOCCOCC=O)ccc5O bt0049, bt0023, bt0050 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0049, bt0023, bt0063 -OCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0049, bt0023, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C=O)C(O)C(O)C2O)cc1 bt0001 -[O-]C=O bt0351, bt0353 bt0351, bt0023 bt0005, bt0351, bt0067 bt0351, bt0065, bt0067 -Nc1ccc(Cl)c(c1)C(F)(F)F bt0068, bt0243, bt0318 -COCCCOc1cc(CC(O)(CC(N)C(=O)CC(C(C)C)C([O-])=O)C(C)C)ccc1OC bt0002, bt0241, bt0067 -OCCN(CC=O)CC([O-])=O bt0003, bt0063 -OC1CCC2(O)C3Cc4cc(O)c(O)c5OC1C2(CCN3CC1CO1)c45 bt0014, bt0049, bt0023 bt0014, bt0049 -[O-]C(=O)COCCOCC=O bt0003, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC1CO1 bt0003, bt0049, bt0063 -COC(=O)NCC(C)(C)C bt0332, bt0002, bt0067, bt0318, bt0051, bt0063 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1OCCC=O bt0002, bt0027, bt0023 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(=O)C(O)C(O)C(O)C=O)cc1 bt0002, bt0001, bt0023 -OCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0063 -COC(=O)NC(C(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)OC)C(C)(C)CO)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0332, bt0002 -Cc1nc(NCCN(CC=O)CC([O-])=O)cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)n1 bt0003, bt0001, bt0063 -OCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1O bt0158, bt0023 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCCOCCOCCOCCOCC([O-])=O)C4Oc1c2C34CC=O bt0003, bt0023, bt0063 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCCOCCOCCOCC([O-])=O)C4Oc1c2C34CC=O bt0003, bt0023, bt0063 -COCCCOc1cc(CC(CC(=O)C(O)CC(C(C)C)C(N)=O)C(C)C)ccc1O bt0023, bt0243, bt0063 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCC([O-])=O)C4Oc1c2C34CCNCC=C bt0003, bt0023, bt0001, bt0063 -Nc1c(F)cc(Oc2ccnc(c2)C([O-])=O)c(O)c1O bt0068, bt0005, bt0067 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(nc(C)n2)N(CCNCCO)CC([O-])=O)s1=O bt0003, bt0063, bt0162 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(nc(C)n2)N2CCNCC2)s1=O bt0063, bt0162 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)C(C)C)ccc1O bt0002, bt0241, bt0023 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCC([O-])=O bt0003, bt0049, bt0023, bt0001 -OC1CCC2(O)C(Cc3cc(O)c(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0014, bt0063 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0023, bt0063 -OCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC=C bt0023, bt0063 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCNCC=O)nc(C)n2)s1 bt0063 -Oc1cc2CC3N(CC=C)CCC45C(Oc(c24)c1O)C(=O)CCC35O bt0002, bt0014, bt0023 bt0002, bt0014 -Cc1nc(NCCN(CCO)CC([O-])=O)cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)n1 bt0003, bt0063 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCCO bt0023, bt0063 -Cc1c(Nc2nccc(n2)-c2cccnc2)cc(C(=O)Nc2cc(cc(c2)C(F)(F)F)-n2cnc(CO)c2)c(O)c1O bt0036, bt0005 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(O)C(O)C(O)CO)cc1 bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(O)CO)c45 bt0049, bt0050 -[O-]C(=O)c1ccccc1C(=O)C(=O)CC1CCC(CC1)c1ccc(Cl)cc1 bt0373, bt0044 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(O)C(=O)OC2O)cc1 bt0002, bt0071 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCCO bt0023 -COCCCOc1cc(CC(CC(=O)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)ccc1OC bt0002, bt0027, bt0063 -COc1ccc(CC(CC(=O)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1O bt0002, bt0023, bt0063 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCC([O-])=O)C4Oc1c2C34CC=O bt0003, bt0023, bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0071, bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC=C bt0023, bt0063 -OCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0023, bt0063 -Oc1c(Cl)cc2c(NC(=O)OC2(C#CC2CC2)C(F)(F)F)c1O bt0005 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CCl bt0002, bt0375 -Cc1cccc(Cl)c1NC(=O)C1=CNC(=O)S1(=O)=O bt0350, bt0193, bt0162 -OCC(O)CN1CCC23C(O)C(O)CCC2(O)C1Cc1ccc(O)c(O)c31 bt0158, bt0049, bt0050 -CCOc1ccc(Cc2cc(ccc2Cl)C(OC(CO)C(O)=O)C(O)C=O)cc1 bt0002, bt0434, bt0071 -COCCOCCOCCOCCOCCOCCOCC([O-])=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -OC1C(CCC2(O)C(=O)Cc3ccc(O)c(O)c3C12CCNCC=C)OCC=O bt0158, bt0023, bt0063 -COCCOCCO bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -OC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C(=O)O1 bt0002, bt0158, bt0071 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCC=O)nc(C)n2)s1 bt0003, bt0063 -OCC(O)C(O)C(=O)C(O)C(=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCN)c34 bt0049, bt0063 -CC1CC2C3CC\C(=C\O)C(C)(\C=C/C([O-])=O)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl bt0024, bt0071 -COCCCOc1cc(CC(CC(=O)C(=O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)C(C)C)ccc1OC bt0002, bt0241, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(O)C(O)C(=O)C=O)cc1 bt0002, bt0001, bt0023 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCCOCCO)ccc4O bt0049, bt0023, bt0063 -CC(C)(C)C(N)C(=O)NN(CC(=O)C(N)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1 bt0002, bt0332, bt0067, bt0318 -OC1C(O)C(OC(C1O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1)C=O bt0001, bt0023 -Cc1nc(NCCN(CCO)CC([O-])=O)cc(Nc2ncc(s2)C([O-])=O)n1 bt0003, bt0067, bt0063 -COCCCOc1cc(CC(CC(=O)C(O)CC(C(C)C)C(N)=O)C(C)C)ccc1OC bt0027, bt0243, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCC=O bt0158, bt0023, bt0001 -COc1cc(O)c(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1O bt0064, bt0023, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(O)C(O)C(O)C=O)cc1 bt0001, bt0023 -OCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0023, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(C([O-])=O)C(C)(C)O)C(C)C)ccc1OC bt0002, bt0241, bt0067 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCC([O-])=O bt0003, bt0023, bt0001 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCC([O-])=O)C4Oc1c2C34CCNCC=C bt0003, bt0023, bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0023, bt0063 -[O-]C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1 bt0027, bt0243 -CCC(=O)C([O-])=O bt0005, bt0351, bt0352 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)ccc1OC bt0002, bt0241 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C(=O)CO)cc1 bt0002, bt0373, bt0023 -OCCOCCOCCOCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0342, bt0023 -CC(C)(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(N)C(C)(C)C bt0002, bt0318 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C(O)C(O)C2=O)C([O-])=O)cc1 bt0002, bt0003, bt0001 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C([O-])=O)C(C)(C)O)ccc1OC bt0002, bt0241, bt0067 -O=CC1CO1 bt0002, bt0014, bt0158, bt0049, bt0023, bt0063 bt0002, bt0014, bt0158, bt0049, bt0063 -Cc1cccc(Cl)c1N bt0003, bt0067, bt0001, bt0162, bt0063 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCC=O bt0023, bt0001 -CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -OCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45 bt0003, bt0023, bt0001 -COCCCOc1cc(CC(CC(N)C(O)CC(C(C)C)C(N)=O)C(C)C)ccc1O bt0027, bt0023, bt0243 -Cc1cn(cn1)-c1cc(O)c(O)c(c1)C(F)(F)F bt0005, bt0065, bt0351 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)Cc1ccc(O)c(OCCCO)c1 bt0027, bt0023 -[O-]C(=O)COCC=O bt0003, bt0023 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(=O)C(=O)C2=O)cc1 bt0002 -COCCCOc1cc(CC(O)(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC bt0002, bt0241 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCC([O-])=O bt0003, bt0023, bt0001 -Oc1ccc2CC(NCC=C)C3(O)CCC(=O)C4Oc1c2C34CC([O-])=O bt0002, bt0003, bt0023, bt0063 bt0002, bt0003, bt0063 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(N)=O)C(C)C)cc1OCCC=O bt0002, bt0023, bt0243 -CC12CCC3=C(CCO)C(O)(CC([O-])=O)CCC3C1CCC2(O)CC#N bt0024, bt0021, bt0071 -COCCCOc1cc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1O bt0023 -OC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC1CO1 bt0003, bt0049, bt0063 -OCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1O bt0158, bt0023 -Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C=O)c1 bt0036, bt0001 -COc1cc(O)c(CC(CC(N)C(O)CC(C(C)C)C([O-])=O)C(C)C)cc1O bt0027, bt0064, bt0023, bt0067 -OC1CCC2(O)C(=O)Cc3cc(O)c(O)c4OC1C2(CCNCC1CO1)c34 bt0014, bt0049, bt0063 -OCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0158, bt0023 -OCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0023, bt0063 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(nc(C)n2)N2CCNCC2)s1 bt0003, bt0001, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0071, bt0063 -NC(=O)CCCCCCC(=O)NO bt0065 -OCCOCCOCCOCCOCCO bt0002, bt0158, bt0049, bt0023, bt0063 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCC([O-])=O bt0003, bt0023, bt0001 -COCCCOc1cc(CC(CC(N)C(=O)CC(O)(C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)C(C)C)ccc1OC bt0002, bt0241 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCCOCCOCCO)ccc4O bt0023, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCCOCCOCC([O-])=O bt0003, bt0158, bt0023 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0023, bt0001 -Oc1cc2CC(NCC=C)C3(O)CCC(=O)C4Oc(c2C34CC=O)c1O bt0014, bt0023, bt0063 bt0002, bt0014, bt0063 -OCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0023, bt0063 -OCC(=O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4O)ccc5O bt0002, bt0049, bt0050 -NC(=O)CCCCCC(O)C(=O)NO bt0065, bt0242 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C(O)C(O)C(=O)CO)cc1 bt0023 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C bt0002 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCC([O-])=O bt0003, bt0023, bt0001 -ONC(=O)CCCCC([O-])=O bt0027, bt0065, bt0067, bt0337 -COc1ccc(CC(CC(N)C(=O)CC(O)(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCCO bt0002, bt0241, bt0023 -COC(=O)NC(C(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)(C)CO)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0332, bt0002, bt0318 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCC([O-])=O bt0003, bt0158, bt0023, bt0001 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(nc(C)n2)N2CCN(CC=O)CC2)s1=O bt0001, bt0162 -CC1CC2C3CC\C(=C\O)C(C)(C(O)CC([O-])=O)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0024, bt0021, bt0071 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0063 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCCOCCOCC([O-])=O)C4Oc1c2C34CC=O bt0003, bt0023, bt0063 -Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N(CCNCCO)CC=O bt0063 -OCC=O bt0003, bt0067, bt0051, bt0063, bt0162 bt0002, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -OCc1cn(cn1)-c1cc(NC(=O)C(\C=C\Nc2nccc(n2)-c2cccnc2)C(=O)C([O-])=O)cc(c1)C(F)(F)F bt0036, bt0005, bt0351 -CC1CC2C3CCC(C=O)C(C)(\C=C/C([O-])=O)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0024, bt0044, bt0071 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0063 -OCC(O)C(=O)C(O)C=O bt0002, bt0023, bt0237 -OCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3)c45 bt0049, bt0023, bt0063 -CC(C)(CN)C([O-])=O bt0002, bt0027, bt0241, bt0067, bt0023, bt0063 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)OC(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0002, bt0071 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCCOCCOCC([O-])=O)C4Oc1c2C34CCNCC=C bt0003, bt0023, bt0063 -C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -OC1(CC(=O)C(=O)c2ccccc2C([O-])=O)CCC(CC1)c1ccc(Cl)cc1 bt0241, bt0373, bt0044 -Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(CO)c1 bt0036 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(O)C(=O)CCl bt0002, bt0024, bt0376, bt0375 -COCCCOc1cc(CC(CC(=O)C(=O)CC(C(C)C)C(N)=O)C(C)C)ccc1OC bt0002, bt0243, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(N)=O)C(C)(C)O)C(C)C)ccc1OC bt0002, bt0241, bt0243 -COCC=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -OCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3)c45 bt0049, bt0023, bt0063 -OCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3)c45 bt0049, bt0023, bt0063 -COCCCOc1cc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)ccc1O bt0027, bt0023, bt0063 -CC(=O)OCCC1=C2CCC3(C)C(CCC3(O)CC#N)C2CCC1=O bt0021, bt0071, bt0427 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCC=O bt0003, bt0023, bt0001 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C=O)C(O)C(=O)C2=O)cc1 bt0002, bt0001 -[O-]C(=O)C1CO1 bt0003, bt0014, bt0158, bt0049, bt0023, bt0063 bt0003, bt0014, bt0049, bt0063 -OCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC=C bt0158, bt0023, bt0063 -OCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0023, bt0063 -OCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0023 -NCNc1cc(Cl)c(c(O)c1O)S([O-])(=O)=O bt0144, bt0128 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)Cc1ccc(O)c(OCCC=O)c1 bt0027, bt0023 -COCCOCCOCCOCCOCCOCCO bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -OC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45 bt0003, bt0023, bt0001 -OC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1=O bt0002, bt0158, bt0049 -COCCCOc1cc(CC(CC(N)C(O)CC(C(C)C)C([O-])=O)C(C)C)ccc1O bt0027, bt0023, bt0067, bt0243 -CC(C)(C=O)C([O-])=O bt0002, bt0027, bt0243, bt0067, bt0023, bt0063 -CC1CC2C3CCC4=COC(=O)CC(=O)C4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0002, bt0021, bt0071 -OC1C(O)C(=O)C(OC1c1ccc(Cl)c(Cc2ccc(O)cc2)c1)C=O bt0002, bt0001, bt0023 -OCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0023 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CO bt0022, bt0375 -COCCCOc1cc(CC(CC(=O)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC bt0002, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(OC(CO)C(=O)CO)C([O-])=O)cc1 bt0002, bt0373 -[O-]C(=O)COCCOCCOCCOCC=O bt0003, bt0023 -CC(C)C(N)=O bt0003, bt0243, bt0051 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCCOCC=O bt0049, bt0023, bt0001 -COC(=O)NC(C(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)CO bt0332, bt0002, bt0318 -COCCOCCOCCOCCOCCOCC([O-])=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC([O-])=O)CC1 bt0003, bt0001 -OC1CCC2(O)C(=O)C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCNCC=C)C1O bt0158, bt0342, bt0063 -Cc1nc(N)cc(n1)N1CCN(CCO)CC1 bt0350, bt0193, bt0162 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(=O)C(=O)C(O)C(O)CO)cc1 bt0002, bt0023 -COCCCOc1cc(CC(CC(=O)C(O)CC(C(C)C)C([O-])=O)C(C)C)ccc1OC bt0027, bt0067, bt0243, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(N)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0049, bt0063 -OCCOCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0071, bt0063 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)C(=O)CCC([O-])=O)C(=O)CCl bt0376, bt0375, bt0071 -NC1Cc2ccc(O)c3OC4C(CCC1(O)C4(CC=O)c23)OCCOCCOCCOCCO bt0049, bt0023, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC1CO1)OCCOCC=O bt0158, bt0049, bt0023 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1O bt0027, bt0023, bt0063 -Cc1nc(NC2=NC=C(C([O-])=O)S2(=O)=O)cc(n1)N1CCN(CCO)CC1 bt0067, bt0193, bt0162 -Cc1cn(cn1)-c1cc(cc(O)c1O)C(F)(F)F bt0005, bt0065, bt0351 -COCCCOc1cc(CC(O)(CC(N)C(=O)CC(C(C)C)C(N)=O)C(C)C)ccc1OC bt0002, bt0241, bt0243 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(=O)C(O)C(O)C=O)cc1 bt0002, bt0001, bt0023 -COc1ccc(CC(CC(N)C(=O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)C(C)C)cc1O bt0002, bt0241, bt0023 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(N)=O)C(C)C)cc1O bt0027, bt0023, bt0243, bt0063 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCC=O bt0049, bt0023, bt0001, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC=C bt0063 -Cc1cn(cn1)-c1cc(NC(=O)CC(=O)C([O-])=O)cc(c1)C(F)(F)F bt0005, bt0351, bt0352 -NCNc1cc(Cl)c(cc1O)S([O-])(=O)=O bt0210, bt0144 -CC(C)(C)C(N)C(=O)NN(CC(O)C(N)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1 bt0067, bt0318 -OC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1O bt0158, bt0049, bt0023, bt0063 bt0158, bt0049, bt0063 -CC(C)(C([O-])=O)C([O-])=O bt0003, bt0027, bt0243 -COCCCOc1cc(CC(CC(=O)C(=O)CC(C(C)C)C([O-])=O)C(C)C)ccc1OC bt0002, bt0027, bt0067, bt0243, bt0063 -CC12CCC3=C(CCO)\C(CCC3C1CCC2(O)CC#N)=C/C([O-])=O bt0024, bt0071 -COCCOCCOCCOCC=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -OCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1O bt0158, bt0023 -OCC(O)C(=O)C(O)C(O)C(=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -CC1CC2C3CCC4=COC(=O)CC(O)C4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl bt0024, bt0021, bt0071 -Oc1ccc(o1)C([O-])=O bt0024, bt0002, bt0021, bt0022, bt0375, bt0071 -NCCC12C(O)C(O)CCC1(O)C(=O)Cc1ccc(O)c(O)c21 bt0158, bt0049, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C(=O)C(O)C(=O)CO)cc1 bt0002, bt0023 -OCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC=C bt0023, bt0063 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1OCCCO bt0002, bt0027, bt0023 -COCCOCCOCCOCCO bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -OCC(O)CNCCC12C3Oc4c1c(CC(=O)C2(O)CCC3O)ccc4O bt0049, bt0050, bt0063 -CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C(O)C(O)C(=O)C([O-])=O)cc1 bt0003, bt0023, bt0001 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)ccc1OC bt0002, bt0027 -COCCCOc1cc(CC(CC(=O)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)ccc1OC bt0002, bt0241, bt0063 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0023, bt0063 -CC12CCC3=C(CCO)\C(CCC3C1CCC2(O)CC([O-])=O)=C/C([O-])=O bt0024, bt0071, bt0030 -NCNc1cc(Cl)c(O)c(O)c1S([O-])(=O)=O bt0144, bt0128 -OC1CCC2(O)C3Cc4cc(O)c(O)c(O)c4C2(CCN3CC2CO2)C1O bt0014, bt0158, bt0049 -NCN bt0065, bt0144 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(=O)C(O)C(O)C(O)CO)cc1 bt0002, bt0023 -CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC(=O)O2 bt0071, bt0030, bt0427 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1OCCC=O bt0027, bt0023, bt0001 -NCC=C bt0002, bt0014, bt0003, bt0158, bt0023, bt0063 bt0002, bt0003, bt0014, bt0158, bt0063 -OCC1OC(C(O)OC(=O)C1O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023, bt0071 -CC(C)(C)C(N)C(=O)NN(CC(O)C(Cc1ccccc1)NC(=O)C(=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1 bt0318, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC1CO1)OCCOCCOCCOCCOCCOCC=O bt0158, bt0049, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0049, bt0063 -OCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0158, bt0023 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(N)=O)C(C)C)cc1O bt0002, bt0027, bt0243, bt0023 -NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1 bt0243 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C([O-])=O)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F bt0003, bt0036, bt0001 -CC(C)(C)C(=O)C(=O)NC(Cc1ccccc1)C(O)CN(N)Cc1ccc(cc1)-c1ccccn1 bt0067, bt0318, bt0063 -OCCOCCOCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0071, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(O)C(=O)OC2=O)cc1 bt0002, bt0071 -Cc1nc(Nc2ncc(C([O-])=O)s2=O)cc(n1)N1CCN(CCO)CC1 bt0067, bt0162 -OCCOCCOCCOCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0071, bt0063 -Nc1cc(Cl)c(c(O)c1O)S(N)(=O)=O bt0421, bt0144, bt0063, bt0128 -COCCCOc1cc(CC(CC(N)C(=O)CC(O)(C(C)C)C(N)=O)C(C)C)ccc1OC bt0002, bt0241, bt0243 -OC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CO1)c45 bt0049, bt0023 bt0049 -OCCO bt0002, bt0158, bt0049, bt0023, bt0050, bt0063 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(NC(=O)OC)C(C)(C)CO)C(C)(C)C bt0332, bt0002 -C\C(C([O-])=O)=C(/Nc1nccc(n1)-c1cccnc1)\C=C(/C([O-])=O)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(CO)c1 bt0036, bt0005, bt0254 -OCC(O)C(O)C(O)C([O-])=O bt0003, bt0023, bt0237 -OCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3)c45 bt0049, bt0023, bt0063 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4OCCOCCOCCOCCOCC=O)ccc5O bt0049, bt0023, bt0050 -C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -Oc1ccc2CC(=O)C3(O)CCC(OCCOCC=O)C4Oc1c2C34CCNCC1CO1 bt0049, bt0023, bt0063 -OCCC=O bt0002, bt0027, bt0023, bt0243, bt0067, bt0063 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCC=O)ccc4O bt0049, bt0023, bt0063 -COC(=O)NC(C(=O)NN(CC(=O)C(Cc1ccccc1)NC(=O)C(=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0002, bt0318, bt0063 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCC=O)C4Oc1c2C34CC([O-])=O bt0003, bt0023, bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0023, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(O)(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)ccc1OC bt0002, bt0241 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCC=O bt0049, bt0023, bt0001, bt0063 -CC(C)(C)C(N)C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(N)C(C)(C)C bt0318 -OC1CCC2(O)C(=O)CC(CC(=O)C([O-])=O)=C(C([O-])=O)C2(CCNCC=C)C1O bt0014, bt0351, bt0063 -Cc1c(Nc2nccc(n2)-c2cccnc2)cc(C(=O)Nc2cc(cc(c2)C(F)(F)F)-n2cnc(C=O)c2)c(O)c1O bt0036, bt0005, bt0001 -OCCOCCOCCOCCOCCOCCOCC=O bt0002, bt0158, bt0049, bt0023, bt0001, bt0063 -NS(=O)(=O)c1c(Cl)cc(NC=O)c(O)c1O bt0144, bt0063, bt0128 -OCC1OC(C(O)C(=O)C1O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -OCC([O-])=O bt0003, bt0067, bt0063, bt0162 bt0002, bt0373, bt0023 bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 bt0036, bt0005, bt0351 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0071, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(O)C(=O)C2O)cc1 bt0002 -[O-]C(=O)C(=O)CC(c1ccccc1)(c1ccccc1Cl)n1ccnc1 bt0351, bt0352, bt0353 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3O)ccc4O bt0023, bt0063 bt0049, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(O)C(O)C(=O)CO)cc1 bt0002, bt0023 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1O bt0003, bt0023 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0023 -[O-]C(=O)C(=O)CC=C bt0351, bt0353 bt0351, bt0065, bt0067 -NCNc1cc(O)c(cc1O)S(N)(=O)=O bt0210, bt0144, bt0359 -CC1CC2C3CC\C(=C\O)C(C)(\C=C/C([O-])=O)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CCl bt0024, bt0375, bt0071 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCC=O)C4Oc1c2C34CCNCC1CO1 bt0049, bt0023, bt0063 -CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3)OCC=O bt0158, bt0049, bt0023, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCC([O-])=O bt0003, bt0158, bt0023 -Oc1ccc2CC3N(CC=C)CCC4(C(=O)C(CCC34O)OCCOCCOCCOCCOCCOCCOCC=O)c2c1O bt0002, bt0158, bt0023 -COCCOCCOCC([O-])=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -OC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC=C bt0158, bt0023, bt0063 bt0158, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(N)Cc3ccc(O)c(O)c3C2(CC=O)C1O bt0158, bt0049, bt0063 -COCCOCCOCCOCCOCCOCCOCC=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C([O-])=O)cc1 bt0002, bt0373, bt0023 -Nc1c(Cl)cccc1C=O bt0036, bt0001, bt0067 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCNCC=O)nc(C)n2)s1=O bt0063, bt0162 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0023, bt0063 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCCOCCOCCOCC=O)C4Oc1c2C34CCNCC1CO1 bt0049, bt0023, bt0063 -OCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0063 -OCC(O)C(O)C(O)C(=O)C(=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -COC(=O)NC(C(=O)NN(CC(=O)C(N)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0002, bt0332, bt0067, bt0318 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCCOCC([O-])=O bt0003, bt0158, bt0023, bt0001 -OC1CC(CC(=O)C(=O)c2ccccc2C([O-])=O)CCC1c1ccc(Cl)cc1 bt0373, bt0242, bt0044 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC1CO1)OCCOCCOCCOCC=O bt0158, bt0049, bt0023 -Cc1nc(Nc2ncc(s2)C([O-])=O)cc(n1)N(CCNCCO)CC([O-])=O bt0003, bt0067, bt0063 -CC(C(=C)Nc1nccc(n1)-c1cccnc1)C(=O)C([O-])=O bt0036, bt0005, bt0351 -OC1C(=O)CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC1CO1 bt0002, bt0158, bt0049, bt0023 bt0002, bt0158, bt0049 -COCCCOc1cc(CC(O)(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1O bt0002, bt0241, bt0023 -CC(C)C(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(OCCC=O)c1 bt0002, bt0023 -COc1ccc(CC(CC(=O)C(O)CC(C(C)C)C(N)=O)C(C)C)cc1OCCCO bt0023, bt0243, bt0063 -OC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CC=O)C1O bt0158, bt0063 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4OCCOCCOCCOCC=O)ccc5O bt0049, bt0023, bt0050 -CC(C)(C)C(N)C([O-])=O bt0002, bt0332, bt0067, bt0318, bt0063 -Cc1nc(NCCN(CCO)CC=O)cc(Nc2ncc(C([O-])=O)s2=O)n1 bt0067, bt0063, bt0162 -Clc1ccc(cc1)C1CCC(CC1)C1C(=O)OC(=O)c2ccccc2C1=O bt0044, bt0071 -OCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CO1)c45 bt0049, bt0023 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C([O-])=O)C(C)C)cc1OCCCO bt0002, bt0023, bt0067 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCCOCC=O bt0049, bt0023, bt0001, bt0063 -Oc1ccc2CC(=O)C3(O)CCC(OCC([O-])=O)C4Oc1c2C34CCNCC=C bt0003, bt0023, bt0063 -NCC1CO1 bt0049, bt0023, bt0063 bt0049, bt0063 -COC(=O)NCC(C)(C)CO bt0332, bt0067, bt0051 -OCC(=O)C(O)C(=O)C(O)C(O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC1CO1)OCCOCCOCC=O bt0158, bt0049, bt0023 -OCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1O bt0158, bt0023 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0342, bt0023 -OC1C(CCC2(O)C(=O)Cc3ccc(O)c(O)c3C12CCNCC=C)OCCOCCOCCOCCOCCOCCOCC=O bt0158, bt0023, bt0063 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCC([O-])=O)C4Oc1c2C34CC=O bt0003, bt0023, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC2CO2)C1O bt0158, bt0049, bt0063 -Oc1cc(Cl)c(cc1O)C(F)(F)F bt0068, bt0065, bt0318 -CCOc1ccc(Cc2cc(ccc2Cl)C(OC(CO)C([O-])=O)C(=O)CO)cc1 bt0002, bt0373 -COCCOCCOCCOCC([O-])=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -NCNc1cc(Cl)c(cc1O)S(N)(=O)=O bt0210, bt0144 -OCCOCC([O-])=O bt0003, bt0158, bt0049, bt0023, bt0001, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC=C bt0158, bt0063 -OCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0049, bt0023, bt0063 -Cc1nc(Nc2ncc(s2)C([O-])=O)cc(n1)N(CCNCCO)CC=O bt0067, bt0063 -CC(C)(C)C(=O)C([O-])=O bt0002, bt0067, bt0318, bt0063 -Nc1cc(Cl)c(cc1S(=O)(=O)NC=O)S(N)(=O)=O bt0063 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CO bt0002, bt0022 -Oc1ccc2CC(NCC=C)C3(O)CCC(=O)C4Oc1c2C34CC=O bt0002, bt0023, bt0063 bt0002, bt0063 -Oc1ccc2CC(=O)C3(O)CCC(=O)C4Oc1c2C34CC=O bt0002, bt0023, bt0063 bt0002, bt0063 -OCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1O bt0158, bt0049, bt0023, bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3)c45 bt0049, bt0023, bt0063 -NN(CC(O)C(=O)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1 bt0243, bt0067, bt0318, bt0063 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)OC(=O)CCC35O bt0002, bt0049, bt0023, bt0071 bt0002, bt0049, bt0071 -COC(=O)NC(C(=O)NN(CC(O)C(N)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0067, bt0318, bt0063 -NC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1 bt0068, bt0243 -Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N(CCNCC([O-])=O)CC=O bt0003, bt0001, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(=O)OC(O)C2O)cc1 bt0002, bt0071 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(=O)C(O)C2=O)cc1 bt0002 -OCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0023, bt0063 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)C([O-])=O bt0003, bt0022, bt0001 -Oc1ccc2CC3N(CC=C)CCC4(C(=O)C(CCC34O)OCCOCCOCCOCCOCC=O)c2c1O bt0002, bt0158, bt0023 -Cc1nc(NC(=O)S(=O)(=O)C(=C/N)\C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 bt0350, bt0193, bt0162 -CC(C)(CO)C(N)C([O-])=O bt0332, bt0067, bt0318 -OCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC=C bt0023, bt0063 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCC=O bt0003, bt0023, bt0001 -OC1C(CCC2(O)C(=O)Cc3ccc(O)c(O)c3C12CCNCC=C)OCCOCCOCCOCC=O bt0158, bt0023, bt0063 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCC=O)C4Oc1c2C34CC([O-])=O bt0003, bt0023, bt0063 -OCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0023, bt0063 -OCC(=O)C(O)C(O)C(O)C(O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0023 -OC1CCC(=O)C2Cc3ccc(O)c(O)c3C(CCN2CC=C)C1=O bt0002, bt0158, bt0427 -COC(=O)NC(C(=O)NN(CC(=O)C(N)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1)C(C)(C)CO bt0332, bt0002, bt0067 -Oc1c(Cl)cc2c(NC(=O)OC2(C#CC2CC2=O)C(F)(F)F)c1O bt0002, bt0005, bt0242 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCC([O-])=O)C4Oc1c2C34CCNCC=C bt0003, bt0023, bt0001, bt0063 -CC1CC2C3CCC4=CC(=O)CC(O)C4(C)C3(Cl)OC(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0002, bt0021, bt0071 -COCCCOc1cc(CC(CC(=O)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1O bt0002, bt0023, bt0063 -Oc1ccc2CC(=O)C3(O)CCC(=O)C4Oc1c2C34CCNCC1CO1 bt0002, bt0049, bt0023, bt0063 bt0002, bt0049, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1=O bt0002, bt0158, bt0342 -COCCCOc1cc(CC(CC(=O)C(O)CC(C(C)C)C([O-])=O)C(C)C)ccc1O bt0027, bt0023, bt0067, bt0243, bt0063 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(=O)C(C)(C)C)C(C)(C)C bt0318, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1O bt0002, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC(O)CO)c34 bt0049, bt0050, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(O)C(O)C2=O)cc1 bt0002 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCCOCCOCCOCC=O)C4Oc1c2C34CC([O-])=O bt0003, bt0023, bt0063 -OCC1OC(C(O)C(O)C1O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0023 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)OC(=O)CCC35O bt0002, bt0023, bt0071 bt0002, bt0071 -OCC(=O)C(O)C(O)C(O)C(=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCC([O-])=O)nc(C)n2)s1 bt0003, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C(=O)C(=O)C(=O)CO)cc1 bt0002, bt0023 -COCCOCCOCCOCCOCCOCC=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCCOCC=O bt0049, bt0023, bt0001, bt0063 -OC1CC(CCC1CC(=O)C(=O)c1ccccc1C([O-])=O)c1ccc(Cl)cc1 bt0373, bt0242, bt0044 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C=O)C(=O)C(O)C2=O)cc1 bt0002, bt0001 -COc1cc(O)c(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1O bt0002, bt0064, bt0023 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4OCCOCC=O)ccc5O bt0049, bt0023, bt0050 -OCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0023, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3)OCCOCC=O bt0158, bt0049, bt0023, bt0063 -Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N(CC=O)CC([O-])=O bt0003, bt0063 -COc1ccc(CC(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1OCCCO bt0027, bt0023 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C=O)c(Nc3nccc(n3)-c3cnc(O)c(O)c3)c2)cc(c1)C(F)(F)F bt0036, bt0005, bt0001 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3)OCCOCCOCCOCCOCCOCCOCC=O bt0158, bt0049, bt0023, bt0063 -COCCCOc1cc(CC(CC(=O)C(=O)CC(O)(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC bt0002, bt0241, bt0063 -COCC(O)C([O-])=O bt0003, bt0242, bt0023 -OCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1O bt0158, bt0023 -Oc1ccco1 bt0024, bt0002, bt0022, bt0375, bt0051 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCCOCCOCC([O-])=O)C4Oc1c2C34CC=O bt0003, bt0023, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(=O)C(O)C(O)C(=O)C=O)cc1 bt0002, bt0001, bt0023 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(CO)c(Nc3nccc(n3)-c3cnc(O)c(O)c3)c2)cc(c1)C(F)(F)F bt0036, bt0005 -OCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0023, bt0063 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCCOCC=O)C4Oc1c2C34CCNCC=C bt0023, bt0001, bt0063 -Nc1cc(Cl)c(cc1S([O-])(=O)=O)S([O-])(=O)=O bt0421, bt0144, bt0063 -OCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0158, bt0023 -C=CC=O bt0002, bt0014, bt0003, bt0158, bt0351, bt0023, bt0001, bt0063 bt0002, bt0014, bt0003, bt0158, bt0351, bt0063 -OC1CCC2(O)C3Cc4cc(O)c(O)c5OC1C2(CCN3)c45 bt0014, bt0023, bt0063 bt0014, bt0049, bt0063 -C\C(C([O-])=O)=C(/Nc1nccc(n1)-c1cccnc1)\C=C(/C([O-])=O)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1 bt0005, bt0254 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0158, bt0023 -OCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(O)CO)c45 bt0049, bt0023, bt0050 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(=O)C(=O)C(O)C(=O)CO)cc1 bt0002, bt0023 -OCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CC=O)c34 bt0023, bt0063 -COC(=O)NC(C([O-])=O)C(C)(C)CO bt0332, bt0002, bt0067, bt0318, bt0063 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCC=O bt0049, bt0023, bt0001 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CCl bt0002, bt0375, bt0071 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(=O)C(=O)C(O)CO)cc1 bt0002, bt0023 -Nc1cc(Cl)c(O)cc1S(=O)(=O)NC=O bt0210, bt0144, bt0063 -CC12CCC3=C(CC=O)\C(CCC3C1CCC2(O)CC#N)=C/C([O-])=O bt0024, bt0001, bt0071 -OC1Oc2c3c(CC4N(CC=C)CCC13C4(O)CCC([O-])=O)ccc2O bt0024, bt0023, bt0071 bt0024, bt0002, bt0071 -OC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0342 -Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N(CCN)CC=O bt0063 -COCCCOc1cc(CC(O)(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)ccc1OC bt0002, bt0027, bt0241 -COC([O-])=O bt0332, bt0002, bt0067, bt0318, bt0051, bt0063 -NCNc1cc(Cl)c(cc1S([O-])(=O)=O)S(N)(=O)=O bt0144 -Oc1ccc2CC(NCC=C)C3(O)CCC(OCCOCC([O-])=O)C4Oc1c2C34CC=O bt0003, bt0023, bt0063 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO bt0024, bt0022, bt0375, bt0071 -Nc1cc(Cl)c(cc1S([O-])(=O)=O)S(N)(=O)=O bt0421, bt0144, bt0063 -[O-]S(=O)(=O)c1cc(c(NC=O)cc1Cl)S([O-])(=O)=O bt0144, bt0063 -OCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0023, bt0063 -OCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1O bt0158, bt0049, bt0023, bt0063 -CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2=O bt0030, bt0427 -Cc1c(O)c(O)cc(Cl)c1O bt0388, bt0005, bt0067 -Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)C(\CC([O-])=O)=C/NC(O)=O)c2)cc(c1)C(F)(F)F bt0377, bt0005 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCC=O)C4Oc1c2C34CCNCC=C bt0023, bt0001, bt0063 -OC1C(CCC2(O)C(=O)Cc3ccc(O)c(O)c3C12CCNCC=C)OCCOCCOCCOCCOCCOCC=O bt0158, bt0023, bt0063 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3O)cc(O)c4O bt0014, bt0063 -OC1(CC1)C#CC1(OC(=O)Nc2ccc(Cl)cc12)C(F)(F)F bt0241 -Oc1c(O)c2c(NCNS2(=O)=O)cc1Cl bt0014, bt0144, bt0210, bt0128 -OCC1OC(C(O)C(O)OC1=O)c1ccc(Cl)c(Cc2ccc(O)cc2)c1 bt0002, bt0023, bt0071 -OC1CCC2(O)C(=O)Cc3cc(O)c(O)c4OC1C2(CCNCC=C)c34 bt0014, bt0023, bt0063 bt0014, bt0063 -CC(C)C(C\C=C\CC(=O)C([O-])=O)CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O bt0351, bt0023 -OCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0023, bt0063 -COc1ccc(CC(CC(N)C(=O)CC(O)(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCC=O bt0002, bt0241, bt0023 -OC(=O)c1ccccc1C(=O)C(C1CCC(CC1)c1ccc(Cl)cc1)C([O-])=O bt0024, bt0044, bt0071 -OCCOCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0023, bt0001 -COCCOCCOCCOCCOCCOCCOCCO bt0002, bt0003, bt0158, bt0049, bt0023, bt0050, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(O)C(=O)C(O)CO)cc1 bt0002, bt0023 -CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC([O-])=O bt0030 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1=O bt0002, bt0158, bt0049, bt0063 -OCC(=O)CO bt0002, bt0373, bt0023 -COCCOCCOCCOCCOCCOCCOCCOC1CCC(=O)C2Cc3ccc(O)c(O)c3C(CCN2CC=C)C1=O bt0002, bt0158, bt0427 -Oc1ccc2CC3N(CC=C)CCC4(C(=O)C(CCC34O)OCC=O)c2c1O bt0002, bt0158, bt0023 -Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N(CCNCCO)CC([O-])=O bt0003, bt0063 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(nc(C)n2)N2CCN(CC([O-])=O)CC2)s1=O bt0003, bt0001, bt0162 -OC1C(=O)CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3 bt0002, bt0158, bt0049, bt0023, bt0063 bt0002, bt0158, bt0049, bt0063 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(N)=O)C(C)C)cc1OCCCO bt0002, bt0243, bt0023 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCCOCCOCC=O)C4Oc1c2C34CCNCC=C bt0023, bt0001, bt0063 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCC([O-])=O bt0003, bt0023, bt0001 -OCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC=C bt0158, bt0023, bt0063 -COCCOCCOCCOCCOCC=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -OCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0023, bt0063 -Nc1cc(Cl)c(cc1S(=O)(=O)NC=O)S([O-])(=O)=O bt0144, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C([O-])=O)C(=O)C(O)C2O)cc1 bt0002, bt0003, bt0001 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(=O)CCC35O bt0002, bt0003, bt0023, bt0001 bt0002 -OCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0023 -CC(C)C(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(OCCC=O)c1 bt0023, bt0063 -OCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c(O)c3C2(CC=O)C1O)NCC=C bt0158, bt0023, bt0063 -OCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0158, bt0023 -OCCOCCOCCOCCOCC=O bt0002, bt0158, bt0049, bt0023, bt0001, bt0063 -OCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC1CO1 bt0049, bt0023, bt0063 -OC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0023, bt0063 bt0049, bt0063 -COc1ccc(CC(CC(=O)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCCO bt0002, bt0023, bt0063 -Oc1ccc2CC3N(CC=C)CCC4(C(=O)C(CCC34O)OCCOCCOCCOCCOCCOCC=O)c2c1O bt0002, bt0158, bt0023 -OC1CCC2(O)C3Cc4cc(O)c(O)c(O)c4C2(CCN3CC=C)C1O bt0014, bt0158, bt0023 bt0014, bt0158 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCO)ccc4O bt0023, bt0063 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)cc1OCCC=O bt0002, bt0241, bt0023 -OC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC([O-])=O)c34)NCC=C bt0003, bt0023, bt0063 bt0003, bt0063 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CCl bt0375 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCC([O-])=O bt0003, bt0023, bt0001, bt0063 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1O bt0158, bt0049, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C(=O)C(O)C(O)C(=O)C(O)C=O)cc1 bt0002, bt0001, bt0023 -CC12CCC3=C4CCOC(=O)C=C4CCC3C1CCC2=O bt0071, bt0030, bt0427 -COCCCOc1cc(CC(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1O bt0023, bt0063 -Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N(CCN)CC([O-])=O bt0003, bt0063 -OC1CCC2(O)C(=O)Cc3cc(O)c(O)c(O)c3C2(CCNCC=C)C1O bt0014, bt0158, bt0063 -OCC(O)CN1CCC23C4Oc5c2c(CC1C3(O)CCC4O)ccc5O bt0049, bt0023, bt0050 bt0049, bt0050 -CC(C)(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)CN(N)Cc1ccc(cc1)-c1ccccn1 bt0002, bt0332, bt0067, bt0318 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCC([O-])=O bt0003, bt0158, bt0023 -COc1ccc(CC(CC(=O)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)cc1OCCC=O bt0002, bt0023, bt0063 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCC([O-])=O bt0003, bt0049, bt0023, bt0001 -Oc1ccc2CC3N(CC4CO4)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCC=O bt0049, bt0023, bt0001 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC(O)C=O)c45 bt0049, bt0001, bt0050 -Oc1ccc2CC(=O)C3(O)CCC(OCC=O)C4Oc1c2C34CCNCC=C bt0023, bt0001, bt0063 -Nc1c(Cl)cccc1CO bt0036, bt0067, bt0162, bt0063 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)C(=O)CCC([O-])=O)C(=O)CCl bt0376, bt0002, bt0375 -Oc1cc2CC3N(CC4CO4)CCC45C(Oc(c24)c1O)C(=O)CCC35O bt0002, bt0014, bt0049, bt0023 bt0002, bt0014, bt0049 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)ccc1O bt0002, bt0027, bt0023 -CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -COc1ccc(CC(CC(N)C(=O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)C(C)C)cc1OCCC=O bt0002, bt0241, bt0023 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCNCCO)nc(C)n2)s1 bt0003, bt0063 -OC1CCC2(O)C3Cc4cc(O)c(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0014, bt0158 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl bt0002, bt0071 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3)OCCOCCOCCOCC=O bt0158, bt0049, bt0023, bt0063 -Cc1cn(cn1)-c1cc(NC(=O)c2cc(Nc3nccc(n3)-c3cccnc3)c(C=O)c(O)c2O)cc(c1)C(F)(F)F bt0036, bt0005, bt0001 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(N)C(C)(C)C)C(C)(C)C bt0318 -Cc1cn(cn1)-c1cc(NC(=O)C(\C=C\Nc2nccc(n2)-c2cccnc2)C(=O)C([O-])=O)cc(c1)C(F)(F)F bt0036, bt0005, bt0351 -Oc1ccc2CC(=O)C3(O)CCC(=O)C4Oc1c2C34CCNCC=C bt0002, bt0023, bt0063 bt0002, bt0063 -OC1(CCC(CC(=O)C(=O)c2ccccc2C([O-])=O)CC1)c1ccc(Cl)cc1 bt0241, bt0373, bt0044 -[O-]C(=O)C(\Cl)=C/C1=C(C([O-])=O)S(=O)(=O)NCN1 bt0254, bt0144, bt0128 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)OC(=O)CC2(C)C1(O)C(=O)CCl bt0002, bt0024, bt0375, bt0071 -Cc1nc(Nc2nccs2)cc(n1)N1CCN(CCO)CC1 bt0067, bt0051 -Nc1ccccc1 bt0067 -Oc1ccc2CC(=O)C3(O)CCC(OCCOCCOCCOCCOCC=O)C4Oc1c2C34CCNCC1CO1 bt0049, bt0023, bt0063 -COCCCOc1cc(CC(CC(N)C(O)CC(C(C)C)C(N)=O)C(C)C)ccc1OC bt0027, bt0243 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3CC=C)C1=O bt0002, bt0158 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)CC(=C)CC(=O)C([O-])=O bt0351, bt0023 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCC=O bt0158, bt0023, bt0001 -OC(=O)C(C1CCC(CC1)c1ccc(Cl)cc1)C(=O)c1ccccc1C([O-])=O bt0024, bt0044, bt0071 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC(O)CO bt0049, bt0050, bt0063 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3CC=C)OCCOCCOCCOCCOCCOCC([O-])=O bt0003, bt0158, bt0023 -CC(C)C(CC(=O)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(OCCCO)c1 bt0023, bt0063 -OCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C(=O)Cc3ccc(O)c4OC1C2(CCNCC1CO1)c34 bt0049, bt0023, bt0063 -Oc1cccc(c1O)C(c1ccccc1)(c1ccccc1Cl)n1ccnc1 bt0353 -OCCOCCO bt0002, bt0158, bt0049, bt0023, bt0050, bt0063 -CCOc1ccc(Cc2cc(ccc2Cl)C([O-])=O)cc1 bt0002, bt0003, bt0373, bt0023, bt0237 -CC(C)(C)C(N)C(N)=O bt0243, bt0067, bt0318 -OCCOCCOC1CCC2(O)C3Cc4ccc(O)c(O)c4C2(CCN3)C1O bt0158, bt0049, bt0023, bt0063 -Cc1nc(Nc2ncc(C([O-])=O)s2=O)cc(n1)N1CCNCC1 bt0067, bt0063, bt0162 -COCCOCCOCC=O bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(O)(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)ccc1OC bt0002, bt0027, bt0241 -OCCOCCOC1CCC2(O)OC(=O)Cc3ccc(O)c4OC1C2(CCNCC=C)c34 bt0023, bt0071, bt0063 -ONC(=O)CCCCCCC([O-])=O bt0027, bt0065, bt0067 -Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(c1)C([O-])=O bt0003, bt0036, bt0001 -OCC(=O)C(O)C(O)C=O bt0002, bt0023, bt0237 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(O)C(O)C(=O)O2)cc1 bt0002, bt0071 -COC(=O)NC(C(=O)NN(CC(O)C(Cc1ccccc1)NC(=O)C(=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0318, bt0063 -NC1Cc2ccc(O)c3OC4C(=O)CCC1(O)C4(CC=O)c23 bt0049, bt0023, bt0063 bt0002, bt0049, bt0063 -OCCOCCOCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC=C)C1O bt0158, bt0342, bt0023 -[O-]C(=O)CC=O bt0003, bt0023 -CC(C)C(=O)C(=O)NCC(C)(C)C(N)=O bt0002, bt0241, bt0427 -COC(=O)NC(C([O-])=O)C(C)(C)C bt0332, bt0002, bt0067, bt0318, bt0063 -NC1Cc2ccc(O)c3OC4C(O)CCC1(O)C4(CC([O-])=O)c23 bt0003, bt0063 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(=O)CC2(C)C1(OC(=O)c1ccc(O)o1)C(=O)CO bt0002, bt0022, bt0375 -CC(C)(C)C(N)C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)C(=O)C(C)(C)C bt0318, bt0063 -OC1C(CCC2(O)C(=O)Cc3ccc(O)c(O)c3C12CCNCC=C)OCCOCCOCC=O bt0158, bt0023, bt0063 -OCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CO1)c45 bt0049, bt0023 -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CO bt0022, bt0071 -Oc1ccc(Cc2cc(C=O)ccc2Cl)cc1 bt0023, bt0237 -OC1C(CCC2(O)C3Cc4ccc(O)c(O)c4C12CCN3)OCCOCCOCCOCCOCC=O bt0158, bt0049, bt0023, bt0063 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C([O-])=O)C(C)C)cc1O bt0002, bt0027, bt0023 -Nc1ccc(Oc2ccnc(c2)C([O-])=O)cc1F bt0068, bt0027, bt0067, bt0243 -COC(=O)NC(C(=O)NN(CC(O)C(=O)Cc1ccccc1)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0067, bt0318, bt0063 -Oc1cc2CC3N(CC=C)CCC45C(Oc(c24)c1O)OC(=O)CCC35O bt0014, bt0023, bt0071 bt0002, bt0014, bt0071 -CC(C)(CN)C(N)=O bt0002, bt0003, bt0064, bt0241, bt0067, bt0023, bt0063 -CC(C)C(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)Cc1ccc(O)c(OCCC=O)c1 bt0023, bt0001 -OCCOCCOCCOCCOC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3)c45 bt0049, bt0023, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(O)(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC bt0002, bt0241 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(CO)C(=O)C(=O)C2O)cc1 bt0002 -COCCO bt0002, bt0003, bt0158, bt0049, bt0023, bt0001, bt0050, bt0063 -Oc1ccc2CC3NCCC45C(Oc1c24)C(CCC35O)OCCOCC([O-])=O bt0003, bt0023, bt0001, bt0063 -Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCN(CCO)CC([O-])=O)nc(C)n2)s1=O bt0003, bt0063, bt0162 -Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)C(CCC35O)OCCOCCOCCOCCOCC=O bt0003, bt0023, bt0001 -NCNc1cc(Cl)c(cc1S([O-])(=O)=O)S([O-])(=O)=O bt0144 -CC12CCC3=C4CCOC(=O)CC4(O)CCC3C1CCC2(O)CC([O-])=O bt0021, bt0071, bt0030 -COc1ccc(CC(CC(N)C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)(C)O)cc1O bt0002, bt0241, bt0023 -CC(CO)(C(N)=O)C([O-])=O bt0332, bt0003, bt0243 -NCCC12C3Oc4c1c(CC(=O)C2(O)CCC3OCCOCCOCCOCCOCCOCC=O)ccc4O bt0049, bt0023, bt0063 -Cc1nc(Nc2nccs2)cc(n1)N(CCNCCO)CC=O bt0067, bt0051, bt0063 -OCCOCCOCCOC1CCC2(O)C(Cc3ccc(O)c4OC1C2(CC=O)c34)NCC=C bt0023, bt0063 -COCCCOc1cc(CC(CC(N)C(=O)CC(C(C)C)C([O-])=O)C(C)C)ccc1OC bt0002, bt0027, bt0067, bt0243 -Cc1nc(Nc2ncc(s2)C([O-])=O)cc(n1)N1CCNCC1 bt0067, bt0063 -FC(F)(F)C1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC(=O)O1 bt0002, bt0242, bt0071 -CCOc1ccc(Cc2cc(ccc2Cl)C2OC(C=O)C(O)C(O)C(=O)O2)cc1 bt0002, bt0001, bt0071 -[O-]C(=O)C(c1ccccc1)(c1ccccc1Cl)n1ccnc1 bt0351, bt0353 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(O)C3C\C(=C\C=C(\O)C([O-])=O)C(=O)C2(CCN3CC2CO2)C1O bt0158, bt0049, bt0342 -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(N)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C bt0067, bt0318, bt0063 -OC1CCC2(O)OC(=O)Cc3ccc(O)c(O)c3C2(CCNCC=C)C1O bt0158, bt0071, bt0063 -Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CC=O)CC1 bt0001 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)OC(CO)C(O)C(O)C([O-])=O)cc1 bt0024, bt0002, bt0071 -OCCOCCOCCOCCOCCOCCOCCO bt0002, bt0158, bt0049, bt0023, bt0063 -CC(=O)C([O-])=O bt0351, bt0352, bt0353 bt0014, bt0351, bt0352 bt0351, bt0065, bt0352 -CCOc1ccc(Cc2cc(ccc2Cl)C(O)C(O)C(O)C(=O)C(=O)CO)cc1 bt0002, bt0023 diff --git a/File_conversion/Prediction_output_to_mass_list/input/round 2/enviPath_BBD_SOIL_results.tsv b/File_conversion/Prediction_output_to_mass_list/input/round 2/enviPath_BBD_SOIL_results.tsv deleted file mode 100644 index b43b23e..0000000 --- a/File_conversion/Prediction_output_to_mass_list/input/round 2/enviPath_BBD_SOIL_results.tsv +++ /dev/null @@ -1,801 +0,0 @@ -/// Pathway name: Ali, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/02a67cc2-a054-4ae0-80c4-313dbb5c7b66 -SMILES name combined_probability rules generation probability parent -CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N Ali 1 0 1 -CC(C)(CN)C(=O)N TP_Ali_1 0.2 bt0067 1 0.2 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N TP_Ali_2 0.2 bt0067 1 0.2 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_3 0.2 bt0027 1 0.2 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N TP_Ali_4 0.2 bt0243 1 0.2 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)(C=O)C(=O)N TP_Ali_5 0.2 bt0243 1 0.2 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)(C=O)C(=O)[O-] TP_Ali_6 0.2 bt0027 2 0.2 CC(C)(C=O)C(=O)N -CC(C)(CN)C(=O)[O-] TP_Ali_7 0.16000000000000003 bt0027 2 0.8 CC(C)(CN)C(=O)N -CC(C)C=O TP_Ali_8 0.16000000000000003 bt0051 3 0.8 CC(C)(C=O)C(=O)[O-] -CC(C)(C(=O)N)C(=O)[O-] TP_Ali_9 0.13999999999999999 bt0003 2 0.7 CC(C)(C=O)C(=O)N -CC(C)(C(=O)[O-])C(=O)[O-] TP_Ali_10 0.13999999999999999 bt0027 3 0.6 CC(C)(C(=O)N)C(=O)[O-] -CC(C)C(=O)N TP_Ali_11 0.11199999999999999 bt0051 3 0.8 CC(C)(C(=O)N)C(=O)[O-] -CC(C)C(=O)[O-] TP_Ali_12 0.11199999999999999 bt0051,bt0027 4 0.6 CC(C)(C(=O)[O-])C(=O)[O-],CC(C)C(=O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N TP_Ali_13 0.08000000000000002 bt0332 2 0.4 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N -N TP_Ali_14 0.06 bt0063,bt0063 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)[O-])O TP_Ali_15 0.06 bt0063 2 0.3 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)N)O TP_Ali_16 0.06 bt0063 2 0.3 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N -CC(C=O)(CO)C(=O)[O-] TP_Ali_17 0.06 bt0332 3 0.3 CC(C)(C=O)C(=O)[O-] -CC(CN)(CO)C(=O)[O-] TP_Ali_18 0.04800000000000001 bt0332 3 0.3 CC(C)(CN)C(=O)[O-] -CC(CO)(C(=O)N)C(=O)[O-] TP_Ali_19 0.041999999999999996 bt0332 3 0.3 CC(C)(C(=O)N)C(=O)[O-] -CC(CO)(C(=O)[O-])C(=O)[O-] TP_Ali_20 0.041999999999999996 bt0332 4 0.3 CC(C)(C(=O)[O-])C(=O)[O-] -CC(C=O)CO TP_Ali_21 0.006 bt0051 4 0.0 CC(C=O)(CO)C(=O)[O-] -CC(CO)C(=O)N TP_Ali_22 0.0042 bt0051 4 0.0 CC(CO)(C(=O)N)C(=O)[O-] -CC(CO)C(=O)[O-] TP_Ali_23 0.0042 bt0051,bt0003 5 0.0 CC(CO)(C(=O)[O-])C(=O)[O-],CC(C=O)CO -CC(C=O)C(=O)N TP_Ali_24 0.00042 bt0001 5 0.1 CC(CO)C(=O)N -CC(C=O)C(=O)[O-] TP_Ali_25 0.00042 bt0027 6 0.0 CC(C=O)C(=O)N -CC(C(=O)N)C(=O)[O-] TP_Ali_26 8.400000000000001e-05 bt0003 6 0.2 CC(C=O)C(=O)N -CC(C(=O)[O-])C(=O)[O-] TP_Ali_27 8.400000000000001e-05 bt0027 7 0.1 CC(C(=O)N)C(=O)[O-] -CC(C)C(CC1=CC(=C(C(=C1)O)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_28 0.0 bt0012 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N TP_Ali_29 0.0 bt0241 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N TP_Ali_30 0.0 bt0241 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N TP_Ali_31 0.0 bt0241 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N TP_Ali_32 0.0 bt0241 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O TP_Ali_33 0.0 bt0218 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N TP_Ali_34 0.0 bt0002 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_35 0.0 bt0023,bt0001 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_36 0.0 bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -C=O TP_Ali_37 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0001,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)[O-])O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)N)O,CC(C)C(CC1=CC(=C(C(=C1)O)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,COCCC=O,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CO,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O -COCCC=O TP_Ali_38 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)[O-])O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)N)O,CC(C)C(CC1=CC(=C(C(=C1)O)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O -CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_39 0.0 bt0023,bt0023,bt0023,bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CO TP_Ali_40 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)[O-])O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)N)O,CC(C)C(CC1=CC(=C(C(=C1)O)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N,COCCC=O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_41 0.0 bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O TP_Ali_42 0.0 bt0242 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O TP_Ali_43 0.0 bt0242 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_44 0.0 bt0242 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N TP_Ali_45 0.0 bt0242 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_46 0.0 bt0333 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N TP_Ali_47 0.0 bt0333 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N TP_Ali_48 0.0 bt0332 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O TP_Ali_49 0.0 bt0063 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(CN)(CO)C(=O)N TP_Ali_50 0.0 bt0332,bt0067 2 0.0 CC(C)(CN)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N -/// Pathway name: Ata, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/b31bd267-b75a-4c1a-9650-bfd0b3cf1ca1 -SMILES name combined_probability rules generation probability parent -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC Ata 1 0 1 -CC(C)(C)C(C(=O)[O-])NC(=O)OC TP_Ata_1 0.6 bt0067 1 0.6 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC TP_Ata_2 0.6 bt0067 1 0.6 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)NC(=O)OC TP_Ata_3 0.6 bt0067 1 0.6 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC TP_Ata_4 0.5 bt0002 1 0.5 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -C1=CC=C(C=C1)CC(C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)N TP_Ata_5 0.36 bt0067,bt0067 2 0.6 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)NC(=O)OC -CC(C)(C)CNC(=O)OC TP_Ata_6 0.3 bt0051 2 0.5 CC(C)(C)C(C(=O)[O-])NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)NC(=O)OC TP_Ata_7 0.3 bt0002,bt0067 2 0.5 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)NC(=O)OC TP_Ata_8 0.3 bt0002,bt0067 2 0.5 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)NC(=O)OC TP_Ata_9 0.24 bt0063 2 0.1 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC -N TP_Ata_10 0.24 bt0063 2 0.4 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N TP_Ata_11 0.2 bt0318 1 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N TP_Ata_12 0.2 bt0318 1 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -COC(=O)[O-] TP_Ata_13 0.2 bt0318 1 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -C1=CC=C(C=C1)CC(C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)N TP_Ata_14 0.18 bt0067,bt0067 3 0.3 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(=O)CC3=CC=CC=C3)NC(=O)OC TP_Ata_15 0.15 bt0063 3 0.1 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)NC(=O)OC -C1=CC=C(C=C1)CC(=O)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O TP_Ata_16 0.144 bt0063,bt0067 3 0.1 C1=CC=C(C=C1)CC(C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)N TP_Ata_17 0.12 bt0318,bt0067 2 0.2 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)N TP_Ata_18 0.12 bt0318,bt0067 2 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(C(=O)[O-])N TP_Ata_19 0.12 bt0067,bt0067 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -C1=CC=C(C=C1)CC(=O)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N TP_Ata_20 0.108 bt0063 4 0.1 C1=CC=C(C=C1)CC(C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)N -CC(C)(C)C(C(=O)N)NC(=O)OC TP_Ata_21 0.1 bt0243 1 0.1 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N TP_Ata_22 0.1 bt0318,bt0002 2 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N TP_Ata_23 0.1 bt0318,bt0002 2 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)N TP_Ata_24 0.06 bt0318,bt0067 3 0.2 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)N TP_Ata_25 0.06 bt0318,bt0067 3 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N -CC(C)(C)CN TP_Ata_26 0.06 bt0051 3 0.0 CC(C)(C)C(C(=O)[O-])N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)N TP_Ata_27 0.048 bt0318,bt0063 3 0.2 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)N -CC(C)(C)C(=O)C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O TP_Ata_28 0.048 bt0063 3 0.4 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N TP_Ata_29 0.04000000000000001 bt0318,bt0318 2 0.2 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(=O)C(=O)[O-] TP_Ata_30 0.036 bt0063 3 0.3 CC(C)(C)C(C(=O)[O-])N -CC(C)(CN)CO TP_Ata_31 0.036 bt0332 4 0.6 CC(C)(C)CN -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(=O)CC3=CC=CC=C3)N TP_Ata_32 0.03 bt0318,bt0063 4 0.2 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(=O)CC3=CC=CC=C3)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)N -CC(C)(C)C(=O)C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N TP_Ata_33 0.03 bt0063 4 0.5 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)N -CC(C)(C)C=O TP_Ata_34 0.024 bt0063 4 0.4 CC(C)(C)CN -CC(C)(C)C(=O)[O-] TP_Ata_35 0.0216 bt0003 5 0.2 CC(C)(C)C=O -CC(C)(C)C(C(=O)N)N TP_Ata_36 0.020000000000000004 bt0243 2 0.1 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)N TP_Ata_37 0.020000000000000004 bt0318,bt0318 3 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N -CC(C)(C)C(=O)C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O TP_Ata_38 0.019200000000000002 bt0063,bt0063 4 0.4 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)N,CC(C)(C)C(=O)C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O -CC(C)(C)C(=O)C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(=O)CC3=CC=CC=C3 TP_Ata_39 0.015 bt0063,bt0063 5 0.5 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(=O)CC3=CC=CC=C3)N,CC(C)(C)C(=O)C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(=O)C(C)(C)C)NC(=O)OC TP_Ata_40 0.010000000000000002 bt0063 3 0.1 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(=O)C(C)(C)C)NC(=O)OC TP_Ata_41 0.010000000000000002 bt0063 3 0.1 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N -CC(C)(CN)C=O TP_Ata_42 0.0072 bt0001 5 0.2 CC(C)(CN)CO -CC(C)(CO)C(=O)[O-] TP_Ata_43 0.0064800000000000005 bt0332 6 0.3 CC(C)(C)C(=O)[O-] -CC(C)(C)C(=O)C(=O)N TP_Ata_44 0.006000000000000001 bt0063 3 0.3 CC(C)(C)C(C(=O)N)N -CC(C)(C)C(=O)C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N TP_Ata_45 0.006000000000000001 bt0067 4 0.1 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(=O)C(C)(C)C)NC(=O)OC -CC(C)(CN)C(=O)[O-] TP_Ata_46 0.005039999999999999 bt0003 6 0.7 CC(C)(CN)C=O -CC(C)(C=O)CO TP_Ata_47 0.0036 bt0063 5 0.1 CC(C)(CN)CO -CC(C)(C=O)C=O TP_Ata_48 0.00288 bt0063 6 0.4 CC(C)(CN)C=O -CC(C)(C=O)C(=O)[O-] TP_Ata_49 0.002592 bt0003 7 0.0 CC(C)(C=O)C=O -CC(C)C=O TP_Ata_50 0.0020736 bt0051 8 0.8 CC(C)(C=O)C(=O)[O-] -/// Pathway name: Atv, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/90ded00c-6c25-47aa-b411-dacc26962a45 -SMILES name combined_probability rules generation probability parent -C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O Atv 1 0 1 -C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O TP_Atv_1 0.0 bt0021,bt0241 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_2 0.0 bt0241 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O TP_Atv_3 0.0 bt0241 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O TP_Atv_4 0.0 bt0291 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O TP_Atv_5 0.0 bt0029 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl TP_Atv_6 0.0 bt0242 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O TP_Atv_7 0.0 bt0242 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O TP_Atv_8 0.0 bt0044,bt0002 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl TP_Atv_9 0.0 bt0071 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl TP_Atv_10 0.0 bt0071 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl TP_Atv_11 0.0 bt0071 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O TP_Atv_12 0.0 bt0002,bt0241 2 0.4 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O -C1=CC2=C(C=C1)C(C(C(=O)C2=O)(C3(CCC(CC3)C4=CC=C(C=C4)Cl)O)O)O TP_Atv_13 0.0 bt0241,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O -C1=CC2=C(C=C1)C(C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)(C(=O)C2=O)O)O TP_Atv_14 0.0 bt0241,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)C2O -C1=CC=C(C=C1)C2CCC(CC2)C3(C(C4=C(C=CC=C4)C(=O)C3=O)O)O TP_Atv_15 0.0 bt0029,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC=C(C=C1)C2CCC(CC2)C3C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC2=C(C=C1)C(C(C3CCC(C4=CC=C(C=C4)Cl)C(C3)O)(C(=O)C2=O)O)O TP_Atv_16 0.0 bt0242,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(C4=CC=C(C=C4)Cl)C(C3)O)C2O -C1=CC2=C(C=C1)C(C(C3CCC(CC3O)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O TP_Atv_17 0.0 bt0242,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3O)C4=CC=C(C=C4)Cl)C2O -C1=CC(=C(C=C1)C(C(=O)C2CCC(CC2)C3=CC=C(C=C3)Cl)O)C(=O)C=O TP_Atv_18 0.0 bt0427 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O -C1=CC2=C(C=C1)OC(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C2O)O TP_Atv_19 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)OC(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)C(=O)OC(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C2O)O TP_Atv_20 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)OC(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(O)OC(=O)C2=O)O TP_Atv_21 0.0 bt0071 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)(C4=CC=C(C=C4)Cl)O)O TP_Atv_22 0.0 bt0241,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_23 0.0 bt0291,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC=C(C=C1)C2CCC(CC2)(C3=C(C4=C(C=CC=C4)C(=O)C3=O)O)O TP_Atv_24 0.0 bt0029,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(C4=CC=C(C=C4)Cl)C(C3)O)O TP_Atv_25 0.0 bt0242,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O -C1=C(C=CC(=C1)Cl)C2CCC(=O)CC2 TP_Atv_26 0.0 bt0427,bt0427,bt0427,bt0427 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(C(C(=O)C2=O)(C3(CCC(CC3)C4=CC=C(C=C4)Cl)O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C2=O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O -C1=CC2=C(C=C1)C(=O)C(=O)C=C2O TP_Atv_27 0.0 bt0427,bt0427,bt0427,bt0427 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)(C4=CC=C(C=C4)Cl)O)O,C1=CC=C(C=C1)C2CCC(CC2)(C3=C(C4=C(C=CC=C4)C(=O)C3=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(C4=CC=C(C=C4)Cl)C(C3)O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C2=O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_28 0.0 bt0044,bt0241,bt0002 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O,C1=CC2=C(C=C1)C(=O)C(=O)C(C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O -C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_29 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_30 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_31 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)C2O TP_Atv_32 0.0 bt0291,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC=C(C=C1)C2(CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O)O TP_Atv_33 0.0 bt0029,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)(C4=CC=C(C=C4)Cl)O TP_Atv_34 0.0 bt0242,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)C2=O TP_Atv_35 0.0 bt0044,bt0241,bt0002 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)C2O -C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O TP_Atv_36 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O TP_Atv_37 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O TP_Atv_38 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC=C(C=C1)C2CCC(CC2)C3C(C4=C(C=CC=C4)C(=O)C3=O)O TP_Atv_39 0.0 bt0029,bt0291 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O,C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(C4=CC=C(C=C4)Cl)C(C3)O)C2O TP_Atv_40 0.0 bt0242,bt0291 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3O)C4=CC=C(C=C4)Cl)C2O TP_Atv_41 0.0 bt0242,bt0291 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)OC(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O TP_Atv_42 0.0 bt0071 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)OC(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O TP_Atv_43 0.0 bt0071 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)C(=O)OC(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O TP_Atv_44 0.0 bt0071 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC=C(C=C1)C2CCC(C(C2)O)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O TP_Atv_45 0.0 bt0242,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl -C1=CC=C(C=C1)C2CCC(CC2O)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O TP_Atv_46 0.0 bt0242,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O -C1=CC=C(C=C1)C2CCC(CC2)C3C(=O)C4=C(C=CC=C4)C(=O)C3=O TP_Atv_47 0.0 bt0044,bt0029,bt0002 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O,C1=CC=C(C=C1)C2CCC(CC2)C3C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)OC(=O)C3=O)O TP_Atv_48 0.0 bt0071,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C(=O)O3)O TP_Atv_49 0.0 bt0071,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)OC3=O)O TP_Atv_50 0.0 bt0071,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -/// Pathway name: Clt, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/b6949931-324f-42de-a889-e263d9bb1a78 -SMILES name combined_probability rules generation probability parent -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 Clt 1 0 1 -C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 TP_Clt_1 0.0 bt0012 1 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_2 0.0 bt0353,bt0014,bt0014 1 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4 TP_Clt_3 0.0 bt0029 1 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 TP_Clt_4 0.0 bt0013 1 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_5 0.0 bt0011 1 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 TP_Clt_6 0.0 bt0014,bt0014 2 0.1 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4 TP_Clt_7 0.0 bt0064,bt0064 2 0.1 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 TP_Clt_8 0.0 bt0012 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_9 0.0 bt0353,bt0014,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4 TP_Clt_10 0.0 bt0029,bt0012 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 TP_Clt_11 0.0 bt0013,bt0012 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_12 0.0 bt0011,bt0012 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C(=O)[O-])N3C=CN=C3 TP_Clt_13 0.0 bt0351,bt0351 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC(=C3O)O)O)N4C=CN=C4 -C(=O)[O-] TP_Clt_14 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C(=CC=C3O)O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C(=C3)O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=C(C(=C3)O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=C(C(=C3)O)O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC(=CC=C3O)O)N4C=CN=C4,C1=CC(=CC(=C1)C(C2=CC=CC(=C2)O)(C3=C(C=C(C(=C3)O)O)Cl)N4C=CN=C4)O,C1=CC(=CC(=C1)C(C2=CC=CC(=C2)O)(C3=CC=C(C(=C3Cl)O)O)N4C=CN=C4)O,C1=CC(=CC(=C1)C(C2=CC=CC(=C2)O)(C3=C(C(=CC=C3Cl)O)O)N4C=CN=C4)O,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=C(C(=C3)O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C(=CC=C3O)O)O)N4C=CN=C4 -C=CC(C(=O)C(=O)[O-])C(C1=CC=CC=C1)(C2=C(C=CC=C2)Cl)N3C=CN=C3 TP_Clt_15 0.0 bt0351 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4 -C=CCC(=O)C(=O)[O-] TP_Clt_16 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC(=CC=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_17 0.0 bt0353 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_18 0.0 bt0029,bt0353,bt0014,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_19 0.0 bt0013,bt0353,bt0014,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_20 0.0 bt0011,bt0353,bt0014,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC(=C3O)O)O)N4C=CN=C4 TP_Clt_21 0.0 bt0064,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C(=CC=C3O)O)O)N4C=CN=C4 TP_Clt_22 0.0 bt0064,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)O)N4C=CN=C4 TP_Clt_23 0.0 bt0013,bt0029 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_24 0.0 bt0011,bt0029 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=C(C=C3)O)N4C=CN=C4 TP_Clt_25 0.0 bt0013 2 0.0 C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_26 0.0 bt0011,bt0013 2 0.0 C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_27 0.0 bt0011 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C=C(CC(=O)C(=O)[O-])C(C1=CC=CC=C1)(C2=C(C=CC=C2)Cl)N3C=CN=C3 TP_Clt_28 0.0 bt0351 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C=CCC(=O)C(=O)[O-])(C2=C(C=CC=C2)Cl)N3C=CN=C3 TP_Clt_29 0.0 bt0351 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_30 0.0 bt0353 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C(=C3)O)O)N4C=CN=C4 TP_Clt_31 0.0 bt0029,bt0014,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=C(C(=C3)O)O)N4C=CN=C4 TP_Clt_32 0.0 bt0013,bt0014,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=C(C=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_33 0.0 bt0011,bt0014,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=C(C(=C3)O)O)O)N4C=CN=C4 TP_Clt_34 0.0 bt0064,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC(=CC=C3O)O)N4C=CN=C4 TP_Clt_35 0.0 bt0012,bt0064,bt0064 3 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC(=CC=C3O)O)N4C=CN=C4 TP_Clt_36 0.0 bt0353,bt0064,bt0064,bt0014,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC(=CC=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC(=CC=C3O)O)N4C=CN=C4 TP_Clt_37 0.0 bt0029,bt0064,bt0064 3 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC(=CC=C3O)O)N4C=CN=C4 TP_Clt_38 0.0 bt0013,bt0064,bt0064 3 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC(=CC=C3O)O)N4C=CN=C4 TP_Clt_39 0.0 bt0011,bt0064,bt0064 3 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC(=CC(=C3O)O)O)N4C=CN=C4 TP_Clt_40 0.0 bt0005,bt0064,bt0014 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC(=C(C(=C3)O)O)O)N4C=CN=C4 TP_Clt_41 0.0 bt0005 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 -C1=CC(=CC(=C1)C(C2=CC=CC(=C2)O)(C3=C(C=C(C(=C3)O)O)Cl)N4C=CN=C4)O TP_Clt_42 0.0 bt0005 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 -C1=CC(=CC(=C1)C(C2=CC=CC(=C2)O)(C3=CC=C(C(=C3Cl)O)O)N4C=CN=C4)O TP_Clt_43 0.0 bt0005 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 -C1=CC(=CC(=C1)C(C2=CC=CC(=C2)O)(C3=C(C(=CC=C3Cl)O)O)N4C=CN=C4)O TP_Clt_44 0.0 bt0005 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=C(C(=C3)O)O)N4C=CN=C4 TP_Clt_45 0.0 bt0014,bt0014 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 TP_Clt_46 0.0 bt0029,bt0012 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4 -C=CC(C(=O)C(=O)[O-])C(C1=CC=CC(=C1)O)(C2=C(C=CC=C2)Cl)N3C=CN=C3 TP_Clt_47 0.0 bt0351,bt0012 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C=CC(C(=O)C(=O)[O-])C(C1=CC=CC=C1)(C2=C(C=CC=C2)Cl)N3C=CN=C3 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C(=O)[O-])N3C=CN=C3 TP_Clt_48 0.0 bt0351,bt0012,bt0351 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C(=O)[O-])N3C=CN=C3,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC(=CC(=C3O)O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_49 0.0 bt0029,bt0353,bt0014 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C(=CC=C3O)O)O)N4C=CN=C4 TP_Clt_50 0.0 bt0064,bt0005,bt0014 3 0.0 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC(=CC=C3O)O)N4C=CN=C4 -/// Pathway name: Dap, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/9994ab49-a154-40a2-8d96-c3a5a1fd17e4 -SMILES name combined_probability rules generation probability parent -CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl Dap 1 0 1 -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O TP_Dap_1 0.0 bt0002 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O TP_Dap_2 0.0 bt0002 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O TP_Dap_3 0.0 bt0002 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O TP_Dap_4 0.0 bt0023 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_5 0.0 bt0023 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O TP_Dap_6 0.0 bt0023 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CC=O TP_Dap_7 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(=O)C(CO)O3)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(=O)C(C(CO)O3)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(=O)C(C(C(CO)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(=O)C(C(C(=O)CO)O)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(=O)C(C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(C=O)O3)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(=O)C(CO)O3)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(=O)C(C(=O)CO)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(=O)C(C(CO)O)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(=O)C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(C=O)O3)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(=O)C(=O)CO)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(=O)C(CO)O)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(=O)C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(C=O)O3)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=C(C(=CC(=C2)C(C(C(C(C(=O)CO)O)O)O)O)O)Cl,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(=O)CO)O)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)CO)O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O)O,CCOC1=CC=C(C=C1)CC2=C(C(=CC(=C2)C(=O)C(C(C(C(CO)O)O)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(CO)O3)O)O)O TP_Dap_8 0.0 bt0029 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O TP_Dap_9 0.0 bt0001 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O)O TP_Dap_10 0.0 bt0242 1 0.0 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(=O)C(CO)O3)O TP_Dap_11 0.0 bt0002,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(=O)C(C(CO)O3)O TP_Dap_12 0.0 bt0002,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(=O)C(C(C(CO)O)O)O TP_Dap_13 0.0 bt0023,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(=O)C(C(C(=O)CO)O)O)O TP_Dap_14 0.0 bt0023,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O TP_Dap_15 0.0 bt0023,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(=O)C(C(C(CO)O3)O)O TP_Dap_16 0.0 bt0029,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(CO)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(C=O)O3)O)O TP_Dap_17 0.0 bt0001,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O)O TP_Dap_18 0.0 bt0242,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3OC(CO)C(C(C(=O)O3)O)O TP_Dap_19 0.0 bt0071 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)OC(C(C(CO)O3)O)O TP_Dap_20 0.0 bt0071 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(=O)C(C(C(CO)O3)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(=O)C(CO)O3)O TP_Dap_21 0.0 bt0002,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(=O)C(C(=O)CO)O)O)O TP_Dap_22 0.0 bt0023,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(=O)C(C(CO)O)O)O TP_Dap_23 0.0 bt0023,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O TP_Dap_24 0.0 bt0023,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(=O)C(C(CO)O3)O)O TP_Dap_25 0.0 bt0029,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(CO)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(C=O)O3)O)O TP_Dap_26 0.0 bt0001,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O)O TP_Dap_27 0.0 bt0242,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)OC(C(CO)O3)O)O TP_Dap_28 0.0 bt0071 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(O)OC(=O)C(C(CO)O3)O TP_Dap_29 0.0 bt0071 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(=O)C(C(CO)O3)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(=O)C(=O)CO)O)O)O TP_Dap_30 0.0 bt0023,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O TP_Dap_31 0.0 bt0023,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(=O)C(CO)O)O)O TP_Dap_32 0.0 bt0023,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(=O)C(CO)O3)O)O TP_Dap_33 0.0 bt0029,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(CO)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(C=O)O3)O)O TP_Dap_34 0.0 bt0001,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O)O TP_Dap_35 0.0 bt0242,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(O)OC(=O)C(CO)O3)O TP_Dap_36 0.0 bt0071 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)OC(CO)O3)O)O TP_Dap_37 0.0 bt0071 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(=O)C(CO)O3)O)O -C1=C(CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O)C=C(C(=C1)O)O TP_Dap_38 0.0 bt0014 2 0.0 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_39 0.0 bt0023,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O TP_Dap_40 0.0 bt0023,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C3C(C(C(C(CO)O3)O)O)O TP_Dap_41 0.0 bt0029,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(CO)O3)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O TP_Dap_42 0.0 bt0001,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -C1=C(C=CC(=C1)O)C(C2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O)O TP_Dap_43 0.0 bt0242,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O)O -CCOC1=CC=C(C=C1)CC2=C(C(=CC(=C2)C(C(C(C(C(=O)CO)O)O)O)O)O)Cl TP_Dap_44 0.0 bt0012 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(=O)CO)O)O)O TP_Dap_45 0.0 bt0002,bt0002 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_46 0.0 bt0029,bt0023 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(CO)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O TP_Dap_47 0.0 bt0001,bt0023 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O)O TP_Dap_48 0.0 bt0242,bt0023 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O,CCOC1=CC=C(C=C1)C(C2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O)O -CCOC1=CC=C(C=C1)CC2=C(C(=CC(=C2)C(=O)C(C(C(C(CO)O)O)O)O)O)Cl TP_Dap_49 0.0 bt0012 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O -C(=O)C(C(C(CO)O)O)O TP_Dap_50 0.0 bt0237,bt0237,bt0237 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O,CCOC1=CC=C(C=C1)CC2=C(C(=CC(=C2)C(=O)C(C(C(C(CO)O)O)O)O)O)Cl -/// Pathway name: Das, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/71babb2a-f867-4c3b-bcc6-85a76f677071 -SMILES name combined_probability rules generation probability parent -CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO Das 1 0 1 -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2)Cl TP_Das_1 0.2 bt0063 1 0.2 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl TP_Das_2 0.2 bt0063 1 0.2 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl TP_Das_3 0.2 bt0063 1 0.2 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -C(=O)CO TP_Das_4 0.2 bt0063 1 0.2 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -C(C(=O)[O-])O TP_Das_5 0.13999999999999999 bt0003 2 0.7 C(=O)CO -CC1=CC=CC(=C1N)Cl TP_Das_6 0.1 bt0067 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO TP_Das_7 0.1 bt0067 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC(=O)[O-])C)S2)Cl TP_Das_8 0.08000000000000002 bt0003 2 0.4 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCNCC=O)S2)Cl TP_Das_9 0.04000000000000001 bt0063 2 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CCO)CC(=O)[O-])S2)Cl TP_Das_10 0.04000000000000001 bt0003 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCC=O)S2)Cl TP_Das_11 0.04000000000000001 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)N)S2)Cl TP_Das_12 0.04000000000000001 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -C(C=O)NCCO TP_Das_13 0.04000000000000001 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -C(C=O)N(CC=O)CCO TP_Das_14 0.04000000000000001 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCNCCO)S2)Cl TP_Das_15 0.04000000000000001 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -C(=O)C=O TP_Das_16 0.04000000000000001 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -C(CO)NCC(=O)[O-] TP_Das_17 0.03600000000000001 bt0003 3 0.1 C(C=O)NCCO -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCNCC3 TP_Das_18 0.03 bt0063 2 0.0 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO -CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2 TP_Das_19 0.03 bt0063 2 0.0 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N(CCNCCO)CC=O TP_Das_20 0.03 bt0063 2 0.0 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO -C(C=O)N(CCO)CC(=O)[O-] TP_Das_21 0.028000000000000004 bt0003 3 0.1 C(C=O)N(CC=O)CCO -C(=O)C(=O)[O-] TP_Das_22 0.028000000000000004 bt0003 3 0.0 C(=O)C=O -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2=O)Cl TP_Das_23 0.020000000000000004 bt0162 2 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCN)CC=O)C)S2)Cl TP_Das_24 0.020000000000000004 bt0063,bt0063 2 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2)Cl,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CC=O)CC=O)C)S2)Cl TP_Das_25 0.020000000000000004 bt0063 2 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -C(CO)N TP_Das_26 0.020000000000000004 bt0063 2 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -C(CO)N(CC(=O)[O-])CC(=O)[O-] TP_Das_27 0.014000000000000002 bt0003 4 0.5 C(C=O)N(CCO)CC(=O)[O-] -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N(CCNCCO)CC(=O)[O-] TP_Das_28 0.009 bt0003 3 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N(CCNCCO)CC=O -C(=O)(C(=O)[O-])[O-] TP_Das_29 0.008400000000000001 bt0003 4 0.3 C(=O)C(=O)[O-] -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCC(=O)[O-])S2)Cl TP_Das_30 0.008000000000000002 bt0063 3 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC(=O)[O-])C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CC=O)CC(=O)[O-])C)S2)Cl TP_Das_31 0.008000000000000002 bt0063 3 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC(=O)[O-])C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCN)CC(=O)[O-])C)S2)Cl TP_Das_32 0.008000000000000002 bt0063 3 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC(=O)[O-])C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCNCC(=O)[O-])S2)Cl TP_Das_33 0.008000000000000002 bt0003 3 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCNCC=O)S2)Cl -C(C=O)N TP_Das_34 0.008000000000000002 bt0063 3 0.0 C(C=O)NCCO -C(C=O)NCC=O TP_Das_35 0.008000000000000002 bt0063 3 0.0 C(C=O)N(CC=O)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCNCC=O)S2=O)Cl TP_Das_36 0.006000000000000001 bt0063 3 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2=O)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCN)CC=O)C)S2=O)Cl TP_Das_37 0.006000000000000001 bt0063 3 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2=O)Cl -CC1=NC(=CC(=N1)NCCNCC=O)NC2=NC=C(C(=O)[O-])S2 TP_Das_38 0.006 bt0063,bt0063 3 0.0 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCNCC3,CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2 -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N(CCN)CC=O TP_Das_39 0.006 bt0063 3 0.2 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCNCC3 -CC1=NC(=CC(=N1)NCCNCCO)NC2=NC=C(C(=O)[O-])S2 TP_Das_40 0.006 bt0063 3 0.1 CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2 -CC1=NC(=CC(=N1)NCC=O)NC2=NC=C(C(=O)[O-])S2 TP_Das_41 0.006 bt0063 3 0.0 CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2 -CC1=NC(=CC(=N1)N)NC2=NC=C(C(=O)[O-])S2 TP_Das_42 0.006 bt0063 3 0.0 CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2 -C(C=O)NCC(=O)[O-] TP_Das_43 0.005600000000000001 bt0063 4 0.0 C(C=O)N(CCO)CC(=O)[O-] -C(C(=O)[O-])N TP_Das_44 0.004800000000000001 bt0003 4 0.1 C(C=O)N -CC1=NC(=CC(=N1)NCCN(CCO)CC(=O)[O-])NC2=NC=C(C(=O)[O-])S2 TP_Das_45 0.004000000000000001 bt0067 3 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CCO)CC(=O)[O-])S2)Cl -N TP_Das_46 0.003200000000000001 bt0063 4 0.1 C(C=O)N -CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=CS2 TP_Das_47 0.003 bt0051 3 0.1 CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2 -CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCNCCO)CC=O TP_Das_48 0.003 bt0051 3 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N(CCNCCO)CC=O -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N(CC=O)CC=O TP_Das_49 0.003 bt0063 3 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N(CCNCCO)CC=O -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CC(=O)[O-])CC(=O)[O-])C)S2)Cl TP_Das_50 0.0024000000000000007 bt0003 4 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CC=O)CC(=O)[O-])C)S2)Cl -/// Pathway name: Die, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/344a0c8b-f273-44f7-b89a-e5c5cba53429 -SMILES name combined_probability rules generation probability parent -CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O Die 1 0 1 -CC12CCC3=C4CCC(=O)C=C4CCC3C2C(CC1(CC#N)O)O TP_Die_1 0.5 bt0242 1 0.5 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4C(=CC(=O)CC4O)CCC3C2CCC1(CC#N)O TP_Die_2 0.3 bt0242 1 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2O TP_Die_3 0.3 bt0242 1 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CC(C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O)O TP_Die_4 0.3 bt0242 1 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(C#N)O)O TP_Die_5 0.3 bt0242 1 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)C=C4CC(C3C2CCC1(CC#N)O)O TP_Die_6 0.3 bt0242 1 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)C=C4C(CC3C2CCC1(CC#N)O)O TP_Die_7 0.3 bt0242 1 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O TP_Die_8 0.3 bt0002 2 1.0 CC12CCC3=C4C(=CC(=O)CC4O)CCC3C2CCC1(CC#N)O -CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2=O TP_Die_9 0.3 bt0002 2 1.0 CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2O -CC12CC(=O)C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O TP_Die_10 0.3 bt0002 2 1.0 CC12CC(C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(=O)C#N)O TP_Die_11 0.3 bt0002 2 1.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(C#N)O)O -CC12CCC3=C4CCC(=O)C=C4CC(=O)C3C2CCC1(CC#N)O TP_Die_12 0.3 bt0002 2 1.0 CC12CCC3=C4CCC(=O)C=C4CC(C3C2CCC1(CC#N)O)O -CC12CCC3=C4CCC(=O)C=C4C(=O)CC3C2CCC1(CC#N)O TP_Die_13 0.3 bt0002 2 1.0 CC12CCC3=C4CCC(=O)C=C4C(CC3C2CCC1(CC#N)O)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2C(=O)CC1(CC#N)O TP_Die_14 0.25 bt0002 2 0.5 CC12CCC3=C4CCC(=O)C=C4CCC3C2C(CC1(CC#N)O)O -CC(=O)C1=C2CCC3(C)C(CCC3(CC#N)O)C2CCC1=CC(=O)[O-] TP_Die_15 0.24 bt0373 3 0.8 CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O -CC(=O)C=C1CCC2C(=C1C(=O)[O-])CCC3(C)C2CCC3(CC#N)O TP_Die_16 0.24 bt0373 3 0.8 CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O -CC12C(=O)CC3=C4CCC(=O)C=C4CCC3C2C(CC1(CC#N)O)O TP_Die_17 0.15 bt0242 3 0.5 CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2=O -CC12CC(=O)C3=C4CCC(=O)C=C4CCC3C2C(CC1(CC#N)O)O TP_Die_18 0.15 bt0242 3 0.5 CC12CC(=O)C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2C(CC1(C(=O)C#N)O)O TP_Die_19 0.15 bt0242 3 0.5 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(=O)C#N)O -CC12CCC3=C4CCC(=O)C=C4CC(=O)C3C2C(CC1(CC#N)O)O TP_Die_20 0.15 bt0242 3 0.5 CC12CCC3=C4CCC(=O)C=C4CC(=O)C3C2CCC1(CC#N)O -CC12CCC3=C4CCC(=O)C=C4C(=O)CC3C2C(CC1(CC#N)O)O TP_Die_21 0.15 bt0242 3 0.5 CC12CCC3=C4CCC(=O)C=C4C(=O)CC3C2CCC1(CC#N)O -CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2C(CC1(CC#N)O)O TP_Die_22 0.12 bt0242 3 0.4 CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O -CC(=O)C1=C2CCC3(C)C(C2CCC1=CC(=O)[O-])C(CC3(CC#N)O)O TP_Die_23 0.096 bt0242,bt0373 4 0.4 CC(=O)C1=C2CCC3(C)C(CCC3(CC#N)O)C2CCC1=CC(=O)[O-],CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2C(CC1(CC#N)O)O -CC(=O)C=C1CCC2C(=C1C(=O)[O-])CCC3(C)C2C(CC3(CC#N)O)O TP_Die_24 0.096 bt0242,bt0373 4 0.4 CC(=O)C=C1CCC2C(=C1C(=O)[O-])CCC3(C)C2CCC3(CC#N)O,CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2C(CC1(CC#N)O)O -CC12CCC3=C4C(=CC(=O)CC4=O)C(CC3C2CCC1(CC#N)O)O TP_Die_25 0.09 bt0242 3 0.3 CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O -CC12CCC3=C4C(=CC(=O)CC4=O)CC(C3C2CCC1(CC#N)O)O TP_Die_26 0.09 bt0242 3 0.3 CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O -CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(C(C#N)O)O TP_Die_27 0.09 bt0242 3 0.3 CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O -CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CC(=O)C4=C3CC2O TP_Die_28 0.09 bt0242 3 0.3 CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O -CC12CC(C3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O)O TP_Die_29 0.09 bt0242 3 0.3 CC12CCC3=C4C(=CC(=O)CC4=O)CCC3C2CCC1(CC#N)O -CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CC(C4=C3CC2=O)O TP_Die_30 0.09 bt0242 3 0.3 CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2=O -CC12C(CCC1(C(C#N)O)O)C3CCC4=CC(=O)CCC4=C3CC2=O TP_Die_31 0.09 bt0242 3 0.3 CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2=O -CC12C(CCC1(CC#N)O)C3CC(C4=CC(=O)CCC4=C3CC2=O)O TP_Die_32 0.09 bt0242 3 0.3 CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2=O -CC12C(CCC1(CC#N)O)C3C(=C4CCC(=O)C=C4CC3O)CC2=O TP_Die_33 0.09 bt0242 3 0.3 CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2=O -CC12CC(=O)C3=C4CCC(=O)C=C4CC(C3C2CCC1(CC#N)O)O TP_Die_34 0.09 bt0242 3 0.3 CC12CC(=O)C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O -CC12CC(=O)C3=C4CCC(=O)C=C4C(CC3C2CCC1(CC#N)O)O TP_Die_35 0.09 bt0242 3 0.3 CC12CC(=O)C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O -CC12CC(=O)C3=C4C(=CC(=O)CC4O)CCC3C2CCC1(CC#N)O TP_Die_36 0.09 bt0242 3 0.3 CC12CC(=O)C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O -CC12CC(=O)C3=C4CCC(=O)C=C4CCC3C2CCC1(C(C#N)O)O TP_Die_37 0.09 bt0242 3 0.3 CC12CC(=O)C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O -CC12C(CCC1(C(=O)C#N)O)C3CCC4=CC(=O)CCC4=C3CC2O TP_Die_38 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(=O)C#N)O -CC12CCC3=C4CCC(=O)C=C4C(CC3C2CCC1(C(=O)C#N)O)O TP_Die_39 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(=O)C#N)O -CC12CC(C3=C4CCC(=O)C=C4CCC3C2CCC1(C(=O)C#N)O)O TP_Die_40 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(=O)C#N)O -CC12CCC3=C4C(=CC(=O)CC4O)CCC3C2CCC1(C(=O)C#N)O TP_Die_41 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(=O)C#N)O -CC12CCC3=C4CCC(=O)C=C4CC(C3C2CCC1(C(=O)C#N)O)O TP_Die_42 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(=O)C#N)O -CC12CCC3=C4C(=CC(=O)CC4O)CC(=O)C3C2CCC1(CC#N)O TP_Die_43 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4CC(=O)C3C2CCC1(CC#N)O -CC12C(CCC1(CC#N)O)C3C(=C4CCC(=O)C=C4CC3=O)CC2O TP_Die_44 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4CC(=O)C3C2CCC1(CC#N)O -CC12CCC3=C4CCC(=O)C=C4CC(=O)C3C2CCC1(C(C#N)O)O TP_Die_45 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4CC(=O)C3C2CCC1(CC#N)O -CC12CC(C3=C4CCC(=O)C=C4CC(=O)C3C2CCC1(CC#N)O)O TP_Die_46 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4CC(=O)C3C2CCC1(CC#N)O -CC12C(CCC1(CC#N)O)C3CC(=O)C4=CC(=O)CCC4=C3CC2O TP_Die_47 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4C(=O)CC3C2CCC1(CC#N)O -CC12CC(C3=C4CCC(=O)C=C4C(=O)CC3C2CCC1(CC#N)O)O TP_Die_48 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4C(=O)CC3C2CCC1(CC#N)O -CC12CCC3=C4C(=CC(=O)CC4O)C(=O)CC3C2CCC1(CC#N)O TP_Die_49 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4C(=O)CC3C2CCC1(CC#N)O -CC12CCC3=C4CCC(=O)C=C4C(=O)CC3C2CCC1(C(C#N)O)O TP_Die_50 0.09 bt0242 3 0.3 CC12CCC3=C4CCC(=O)C=C4C(=O)CC3C2CCC1(CC#N)O -/// Pathway name: Efa, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/7bb137d9-2d59-4acd-af11-cc65cc756533 -SMILES name combined_probability rules generation probability parent -C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F Efa 1 0 1 -CN1C2=CC=C(C=C2C(C#CC3CC3)(C(F)(F)F)OC1=O)Cl TP_Efa_1 0.0 Eawag-Soil-0019 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F TP_Efa_2 0.0 bt0070 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F)Cl TP_Efa_3 0.0 bt0241 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F TP_Efa_4 0.0 bt0005 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F TP_Efa_5 0.0 bt0029 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl TP_Efa_6 0.0 bt0242 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -CN1C2=CC=C(C=C2C(C=CC3CC3)(C(F)(F)F)OC1=O)Cl TP_Efa_7 0.0 bt0070,Eawag-Soil-0019 2 0.0 CN1C2=CC=C(C=C2C(C#CC3CC3)(C(F)(F)F)OC1=O)Cl,C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F -CN1C2=CC=C(C=C2C(C#CC3(CC3)O)(C(F)(F)F)OC1=O)Cl TP_Efa_8 0.0 bt0241,Eawag-Soil-0019 2 0.0 CN1C2=CC=C(C=C2C(C#CC3CC3)(C(F)(F)F)OC1=O)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F)Cl -CN1C2=C(C=C(C(=C2O)O)Cl)C(C#CC3CC3)(C(F)(F)F)OC1=O TP_Efa_9 0.0 bt0005,Eawag-Soil-0019 2 0.0 CN1C2=CC=C(C=C2C(C#CC3CC3)(C(F)(F)F)OC1=O)Cl,C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -CN1C2=C(C=CC=C2)C(C#CC3CC3)(C(F)(F)F)OC1=O TP_Efa_10 0.0 bt0029,Eawag-Soil-0019 2 0.0 CN1C2=CC=C(C=C2C(C#CC3CC3)(C(F)(F)F)OC1=O)Cl,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -CN1C2=CC=C(C=C2C(C#CC3CC3O)(C(F)(F)F)OC1=O)Cl TP_Efa_11 0.0 bt0242,Eawag-Soil-0019 2 0.0 CN1C2=CC=C(C=C2C(C#CC3CC3)(C(F)(F)F)OC1=O)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F)Cl TP_Efa_12 0.0 bt0241,bt0070 2 0.0 C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F)Cl -C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F TP_Efa_13 0.0 bt0291 2 0.0 C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3)C(F)(F)F TP_Efa_14 0.0 bt0029,bt0070 2 0.0 C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl TP_Efa_15 0.0 bt0242,bt0070 2 0.0 C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl -C1=CC2=C(C=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F TP_Efa_16 0.0 bt0029,bt0241 2 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F)Cl,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -COC1=C(C(=CC2=C1NC(=O)OC2(C#CC3CC3)C(F)(F)F)Cl)O TP_Efa_17 0.0 Eawag-Soil-0010 2 0.4 C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -C1CC1C=CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F TP_Efa_18 0.0 bt0070 2 0.0 C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -C1CC1(C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F)O TP_Efa_19 0.0 bt0241 2 0.0 C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -C1CC1C#CC2(C3=CC=C(C(=C3NC(=O)O2)O)O)C(F)(F)F TP_Efa_20 0.0 bt0029,bt0005 2 0.0 C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -C(#CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3CC3O TP_Efa_21 0.0 bt0242 2 0.0 C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -C1CC1C#CC2(C3=C(C(=CC=C3NC(=O)O2)O)O)C(F)(F)F TP_Efa_22 0.0 bt0005 2 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -C1CC1C#CC2(C3=C(C=C(C(=C3)O)O)NC(=O)O2)C(F)(F)F TP_Efa_23 0.0 bt0005 2 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F TP_Efa_24 0.0 bt0242,bt0029 2 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3O)O)C(F)(F)F)Cl TP_Efa_25 0.0 bt0241 2 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F)Cl TP_Efa_26 0.0 bt0002 2 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl -CN1C2=CC=C(C=C2C(C=CC3(CC3)O)(C(F)(F)F)OC1=O)Cl TP_Efa_27 0.0 bt0241,bt0070,Eawag-Soil-0019 3 0.0 CN1C2=CC=C(C=C2C(C=CC3CC3)(C(F)(F)F)OC1=O)Cl,CN1C2=CC=C(C=C2C(C#CC3(CC3)O)(C(F)(F)F)OC1=O)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F)Cl -CN1C2=CC=C(C=C2C(CCC3CC3)(C(F)(F)F)OC1=O)Cl TP_Efa_28 0.0 bt0291,Eawag-Soil-0019 3 0.0 CN1C2=CC=C(C=C2C(C=CC3CC3)(C(F)(F)F)OC1=O)Cl,C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F -CN1C2=C(C=CC=C2)C(C=CC3CC3)(C(F)(F)F)OC1=O TP_Efa_29 0.0 bt0029,bt0070,Eawag-Soil-0019 3 0.0 CN1C2=CC=C(C=C2C(C=CC3CC3)(C(F)(F)F)OC1=O)Cl,CN1C2=C(C=CC=C2)C(C#CC3CC3)(C(F)(F)F)OC1=O,C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3)C(F)(F)F -CN1C2=CC=C(C=C2C(C=CC3CC3O)(C(F)(F)F)OC1=O)Cl TP_Efa_30 0.0 bt0242,bt0070,Eawag-Soil-0019 3 0.0 CN1C2=CC=C(C=C2C(C=CC3CC3)(C(F)(F)F)OC1=O)Cl,CN1C2=CC=C(C=C2C(C#CC3CC3O)(C(F)(F)F)OC1=O)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl -CN1C2=C(C=CC=C2)C(C#CC3(CC3)O)(C(F)(F)F)OC1=O TP_Efa_31 0.0 bt0029,bt0241,Eawag-Soil-0019 3 0.0 CN1C2=CC=C(C=C2C(C#CC3(CC3)O)(C(F)(F)F)OC1=O)Cl,CN1C2=C(C=CC=C2)C(C#CC3CC3)(C(F)(F)F)OC1=O,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F -CN1C2=C(C=C(C(=C2OC)O)Cl)C(C#CC3CC3)(C(F)(F)F)OC1=O TP_Efa_32 0.0 Eawag-Soil-0010,Eawag-Soil-0019 3 0.2 CN1C2=C(C=C(C(=C2O)O)Cl)C(C#CC3CC3)(C(F)(F)F)OC1=O,COC1=C(C(=CC2=C1NC(=O)OC2(C#CC3CC3)C(F)(F)F)Cl)O -CN1C2=C(C=C(C(=C2O)O)Cl)C(C=CC3CC3)(C(F)(F)F)OC1=O TP_Efa_33 0.0 bt0070,Eawag-Soil-0019 3 0.0 CN1C2=C(C=C(C(=C2O)O)Cl)C(C#CC3CC3)(C(F)(F)F)OC1=O,C1CC1C=CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -CN1C2=C(C=C(C(=C2O)O)Cl)C(C#CC3(CC3)O)(C(F)(F)F)OC1=O TP_Efa_34 0.0 bt0241,Eawag-Soil-0019 3 0.0 CN1C2=C(C=C(C(=C2O)O)Cl)C(C#CC3CC3)(C(F)(F)F)OC1=O,C1CC1(C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F)O -CN1C2=C(C(=CC=C2C(C#CC3CC3)(C(F)(F)F)OC1=O)O)O TP_Efa_35 0.0 bt0029,bt0005,Eawag-Soil-0019 3 0.0 CN1C2=C(C=C(C(=C2O)O)Cl)C(C#CC3CC3)(C(F)(F)F)OC1=O,CN1C2=C(C=CC=C2)C(C#CC3CC3)(C(F)(F)F)OC1=O,C1CC1C#CC2(C3=CC=C(C(=C3NC(=O)O2)O)O)C(F)(F)F -CN1C2=C(C=C(C(=C2O)O)Cl)C(C#CC3CC3O)(C(F)(F)F)OC1=O TP_Efa_36 0.0 bt0242,Eawag-Soil-0019 3 0.0 CN1C2=C(C=C(C(=C2O)O)Cl)C(C#CC3CC3)(C(F)(F)F)OC1=O,C(#CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3CC3O -CN1C2=C(C=C(C(=C2)O)O)C(C#CC3CC3)(C(F)(F)F)OC1=O TP_Efa_37 0.0 bt0005,Eawag-Soil-0019 3 0.0 CN1C2=C(C=CC=C2)C(C#CC3CC3)(C(F)(F)F)OC1=O,C1CC1C#CC2(C3=C(C=C(C(=C3)O)O)NC(=O)O2)C(F)(F)F -CN1C2=CC=C(C(=C2C(C#CC3CC3)(C(F)(F)F)OC1=O)O)O TP_Efa_38 0.0 bt0005,Eawag-Soil-0019 3 0.0 CN1C2=C(C=CC=C2)C(C#CC3CC3)(C(F)(F)F)OC1=O,C1CC1C#CC2(C3=C(C(=CC=C3NC(=O)O2)O)O)C(F)(F)F -CN1C2=C(C=CC=C2)C(C#CC3CC3O)(C(F)(F)F)OC1=O TP_Efa_39 0.0 bt0242,bt0029,Eawag-Soil-0019 3 0.0 CN1C2=C(C=CC=C2)C(C#CC3CC3)(C(F)(F)F)OC1=O,CN1C2=CC=C(C=C2C(C#CC3CC3O)(C(F)(F)F)OC1=O)Cl,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F -CN1C2=CC=C(C=C2C(C#CC3CC3=O)(C(F)(F)F)OC1=O)Cl TP_Efa_40 0.0 bt0002,Eawag-Soil-0019 3 0.1 CN1C2=CC=C(C=C2C(C#CC3CC3O)(C(F)(F)F)OC1=O)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F)Cl -CN1C2=CC=C(C=C2C(C#CC3(CC3O)O)(C(F)(F)F)OC1=O)Cl TP_Efa_41 0.0 bt0241,Eawag-Soil-0019 3 0.0 CN1C2=CC=C(C=C2C(C#CC3CC3O)(C(F)(F)F)OC1=O)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3O)O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(CCC3(CC3)O)C(F)(F)F)Cl TP_Efa_42 0.0 bt0291,bt0241 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F)Cl,C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F TP_Efa_43 0.0 bt0029,bt0241,bt0070 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F)Cl,C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3)C(F)(F)F,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(CCC3CC3)C(F)(F)F TP_Efa_44 0.0 bt0029,bt0291 3 0.0 C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3)C(F)(F)F -C1CC1CC(C2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F)O TP_Efa_45 0.0 bt0242 3 0.0 C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(CCC3CC3O)C(F)(F)F)Cl TP_Efa_46 0.0 bt0242,bt0291 3 0.0 C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl -C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F TP_Efa_47 0.0 bt0242,bt0029,bt0070 3 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3(CC3O)O)C(F)(F)F)Cl TP_Efa_48 0.0 bt0241,bt0070 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3O)O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3=O)C(F)(F)F)Cl TP_Efa_49 0.0 bt0002,bt0070 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F)Cl -COC1=C(C(=CC2=C1NC(=O)OC2(C=CC3CC3)C(F)(F)F)Cl)O TP_Efa_50 0.0 bt0070,Eawag-Soil-0010 3 0.0 COC1=C(C(=CC2=C1NC(=O)OC2(C#CC3CC3)C(F)(F)F)Cl)O,C1CC1C=CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -/// Pathway name: Hyd, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/062f0ef7-669b-4c76-9d11-1b94883c7f97 -SMILES name combined_probability rules generation probability parent -C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl Hyd 1 0 1 -C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=O)N TP_Hyd_1 0.2 bt0063 1 0.2 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)N TP_Hyd_2 0.1 bt0029 1 0.1 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -N TP_Hyd_3 0.04000000000000001 bt0144 2 0.0 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=O)N -CC(=O)NC1=CC(=C(C=C1S(=O)(=O)NC=O)S(=O)(=O)N)Cl TP_Hyd_4 0.04000000000000001 Eawag-Soil-0008 2 0.2 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=O)N -C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)N TP_Hyd_5 0.04000000000000001 bt0144 2 0.2 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=O)N -C(=O)N TP_Hyd_6 0.04000000000000001 bt0144 2 0.2 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=O)N -C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])N TP_Hyd_7 0.04000000000000001 bt0144 2 0.2 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=O)N -C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)O TP_Hyd_8 0.024000000000000007 bt0387 3 0.6000000000000001 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)N -C1=C(C=C(C(=C1)N)S(=O)(=O)NC=O)S(=O)(=O)N TP_Hyd_9 0.020000000000000004 bt0063 2 0.0 C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)N -C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N TP_Hyd_10 0.020000000000000004 bt0144,bt0144 3 0.5 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)N,C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])N -C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NC=O TP_Hyd_11 0.020000000000000004 bt0065 3 0.5 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)N -C(=C(/C(=O)[O-])\S(=O)(=O)NC=O)/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-] TP_Hyd_12 0.014000000000000002 bt0254 4 0.7 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NC=O -C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])O TP_Hyd_13 0.012000000000000004 bt0144,bt0387 4 0.5 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)O,C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N -C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)[O-] TP_Hyd_14 0.012000000000000002 bt0065 3 0.3 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])N -C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)[O-] TP_Hyd_15 0.012000000000000002 bt0065 4 0.6 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N -C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)N TP_Hyd_16 0.012000000000000002 bt0254 4 1.0 C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)[O-] -C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-] TP_Hyd_17 0.012000000000000002 bt0254 5 0.5 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)[O-] -CC(=O)NC1=CC=C(C=C1S(=O)(=O)NC=O)S(=O)(=O)N TP_Hyd_18 0.006000000000000001 Eawag-Soil-0008 3 0.0 C1=C(C=C(C(=C1)N)S(=O)(=O)NC=O)S(=O)(=O)N -C1=C(C=C(C(=C1)N)S(=O)(=O)NC=O)S(=O)(=O)[O-] TP_Hyd_19 0.006000000000000001 bt0144 3 0.0 C1=C(C=C(C(=C1)N)S(=O)(=O)NC=O)S(=O)(=O)N -C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)N TP_Hyd_20 0.006000000000000001 bt0144 3 0.0 C1=C(C=C(C(=C1)N)S(=O)(=O)NC=O)S(=O)(=O)N -CC(=O)NC1=CC(=C(C=C1S(=O)(=O)NC=O)S(=O)(=O)[O-])Cl TP_Hyd_21 0.004000000000000001 Eawag-Soil-0008 3 0.0 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)N -CC(=O)NC1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)N)Cl TP_Hyd_22 0.004000000000000001 Eawag-Soil-0008 3 0.0 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])N -C1=C(C=C(C(=C1)O)S(=O)(=O)NC=O)S(=O)(=O)[O-] TP_Hyd_23 0.003600000000000001 bt0387 4 0.1 C1=C(C=C(C(=C1)N)S(=O)(=O)NC=O)S(=O)(=O)[O-] -C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)[O-] TP_Hyd_24 0.0036000000000000003 bt0144,bt0144 4 0.0 C1=C(C=C(C(=C1)N)S(=O)(=O)NC=O)S(=O)(=O)[O-],C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)N -C1=C(C(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)NC=O)O)O TP_Hyd_25 0.0030000000000000005 bt0065 4 0.1 C1=C(C=C(C(=C1)N)S(=O)(=O)NC=O)S(=O)(=O)[O-] -COC1=CC(=C(C=C1S(=O)(=O)NC=O)S(=O)(=O)[O-])Cl TP_Hyd_26 0.002400000000000001 Eawag-Soil-0010 4 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)O -C1=C(C=C(C(=C1)O)S(=O)(=O)[O-])S(=O)(=O)[O-] TP_Hyd_27 0.0021600000000000005 bt0387 5 0.1 C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)[O-] -C1=C(C(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])O)O TP_Hyd_28 0.00216 bt0065 5 0.1 C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)[O-] -C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C\C(=O)[O-])/S(=O)(=O)[O-] TP_Hyd_29 0.00216 bt0254 6 0.0 C1=C(C(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])O)O -CC(=O)NC1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])Cl TP_Hyd_30 0.0020000000000000005 Eawag-Soil-0008,bt0144,bt0144 4 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N,CC(=O)NC1=CC(=C(C=C1S(=O)(=O)NC=O)S(=O)(=O)[O-])Cl,CC(=O)NC1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)N)Cl -C(=O)NS(=O)(=O)C1=C(C(=C(C(=C1O)O)Cl)S(=O)(=O)[O-])O TP_Hyd_31 0.0020000000000000005 bt0064 4 0.1 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NC=O -C1=C(C(=C(C=C1S(=O)(=O)N)S(=O)(=O)[O-])O)O TP_Hyd_32 0.0018000000000000002 bt0065 4 0.1 C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)N -C(=C(/C(=O)[O-])\S(=O)(=O)NC=O)/C(=C\C(=O)[O-])/S(=O)(=O)[O-] TP_Hyd_33 0.0018000000000000002 bt0254 5 0.0 C1=C(C(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)NC=O)O)O -C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C\C(=O)[O-])/S(=O)(=O)N TP_Hyd_34 0.0018000000000000002 bt0254 5 0.0 C1=C(C(=C(C=C1S(=O)(=O)N)S(=O)(=O)[O-])O)O -C=O TP_Hyd_35 0.0014400000000000005 bt0023 5 0.6 COC1=CC(=C(C=C1S(=O)(=O)NC=O)S(=O)(=O)[O-])Cl -COC1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])Cl TP_Hyd_36 0.0012000000000000005 Eawag-Soil-0010,bt0144 5 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])O,COC1=CC(=C(C=C1S(=O)(=O)NC=O)S(=O)(=O)[O-])Cl -CC(=O)NC1=CC=C(C=C1S(=O)(=O)NC=O)S(=O)(=O)[O-] TP_Hyd_37 0.0012000000000000003 Eawag-Soil-0008 4 0.0 C1=C(C=C(C(=C1)N)S(=O)(=O)NC=O)S(=O)(=O)[O-] -CC(=O)NC1=CC=C(C=C1S(=O)(=O)[O-])S(=O)(=O)N TP_Hyd_38 0.0012000000000000003 Eawag-Soil-0008 4 0.0 C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)N -CC(=O)N TP_Hyd_39 0.0012000000000000003 bt0065,bt0065 4 0.0 CC(=O)NC1=CC(=C(C=C1S(=O)(=O)NC=O)S(=O)(=O)[O-])Cl,CC(=O)NC1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)N)Cl -CC(=O)[O-] TP_Hyd_40 0.0012000000000000003 bt0027 5 0.0 CC(=O)N -C1(=C(C(=C(C(=C1O)O)S(=O)(=O)[O-])O)S(=O)(=O)[O-])Cl TP_Hyd_41 0.0010000000000000002 bt0144 5 0.0 C(=O)NS(=O)(=O)C1=C(C(=C(C(=C1O)O)Cl)S(=O)(=O)[O-])O -C(=O)NS(=O)(=O)/C(=C(/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-])\O)/C(=O)[O-] TP_Hyd_42 0.0010000000000000002 bt0254 5 0.5 C(=O)NS(=O)(=O)C1=C(C(=C(C(=C1O)O)Cl)S(=O)(=O)[O-])O -CC(=O)NC1=CC=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-] TP_Hyd_43 0.0007200000000000002 Eawag-Soil-0008 5 0.2 C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)[O-] -C1=C(C(=C(C(=C1)S(=O)(=O)N)O)O)N TP_Hyd_44 0.0006000000000000002 bt0128 4 0.1 C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)N -C(=C(/C(=C(\C(=O)[O-])/S(=O)(=O)[O-])/O)\S(=O)(=O)[O-])(/C(=O)[O-])\Cl TP_Hyd_45 0.0005000000000000001 bt0254,bt0144 6 0.5 C1(=C(C(=C(C(=C1O)O)S(=O)(=O)[O-])O)S(=O)(=O)[O-])Cl,C(=O)NS(=O)(=O)/C(=C(/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-])\O)/C(=O)[O-] -C1=C(C(=C(C(=C1)O)S(=O)(=O)[O-])O)O TP_Hyd_46 0.0004320000000000001 bt0128 6 0.2 C1=C(C=C(C(=C1)O)S(=O)(=O)[O-])S(=O)(=O)[O-] -C1=C(C(=CC(=C1O)O)S(=O)(=O)[O-])O TP_Hyd_47 0.0004320000000000001 bt0128 6 0.2 C1=C(C=C(C(=C1)O)S(=O)(=O)[O-])S(=O)(=O)[O-] -C1=C(C(=C(C(=C1)S(=O)(=O)[O-])O)O)O TP_Hyd_48 0.0004320000000000001 bt0128 6 0.2 C1=C(C=C(C(=C1)O)S(=O)(=O)[O-])S(=O)(=O)[O-] -C1=C(C(=C(C(=C1)O)S(=O)(=O)NC=O)O)O TP_Hyd_49 0.00036000000000000013 bt0128 5 0.1 C1=C(C=C(C(=C1)O)S(=O)(=O)NC=O)S(=O)(=O)[O-] -C1=C(C(=CC(=C1O)O)S(=O)(=O)NC=O)O TP_Hyd_50 0.00036000000000000013 bt0128 5 0.1 C1=C(C=C(C(=C1)O)S(=O)(=O)NC=O)S(=O)(=O)[O-] -/// Pathway name: Met, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/a014b879-ad74-481a-822b-6800a6dec2eb -SMILES name combined_probability rules generation probability parent -CN(C)C(=N)N=C(N)N Met 1 0 1 -C=O TP_Met_1 0.0 bt0063,bt0063 1 0.0 CN(C)C(=N)N=C(N)N,CNC(=N)N=C(N)N -CNC(=N)N=C(N)N TP_Met_2 0.0 bt0063 1 0.0 CN(C)C(=N)N=C(N)N -C(=N)(N)N=C(N)N TP_Met_3 0.0 bt0063 2 0.0 CNC(=N)N=C(N)N -/// Pathway name: Mom, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/7eaa8940-3469-4609-961b-c1b70d4f0341 -SMILES name combined_probability rules generation probability parent -CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C Mom 1 0 1 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl TP_Mom_1 0.8 bt0002 1 0.8 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl TP_Mom_2 0.4 bt0022 1 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -C1=COC(=C1)C(=O)[O-] TP_Mom_3 0.32000000000000006 bt0024 2 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl TP_Mom_4 0.32000000000000006 bt0022 2 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl TP_Mom_5 0.32000000000000006 bt0024 2 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl TP_Mom_6 0.24 bt0001 2 0.6 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl TP_Mom_7 0.2 bt0024 1 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)Cl TP_Mom_8 0.19200000000000003 bt0001 3 0.6 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)O)Cl TP_Mom_9 0.12800000000000003 bt0022 3 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)O)O)Cl TP_Mom_10 0.08000000000000002 bt0024,bt0022 2 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)O)Cl TP_Mom_11 0.07680000000000002 bt0024 4 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)O)Cl TP_Mom_12 0.048 bt0003 3 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)O)O)Cl TP_Mom_13 0.048 bt0024 3 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)Cl TP_Mom_14 0.03840000000000001 bt0003 4 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C(=O)[O-])O)Cl TP_Mom_15 0.03072000000000001 bt0003 5 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])O)O)Cl TP_Mom_16 0.019200000000000002 bt0003 4 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)O)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)[O-])OC(=O)C5=CC=CO5)O)Cl TP_Mom_17 0.0144 bt0082 4 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)[O-])OC(=O)C5=CC=CO5)Cl TP_Mom_18 0.011520000000000002 bt0082 5 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)[O-])O)Cl TP_Mom_19 0.009216000000000004 bt0082 6 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C(=O)[O-])O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)[O-])O)O)Cl TP_Mom_20 0.00576 bt0082 5 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])O)O)Cl -CC1CC2C3CCC4=CC(=O)CC(C4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O TP_Mom_21 0.0 bt0021,bt0242 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C,CC1CC2C3CCC4=CC(=O)CCC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4(CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O TP_Mom_22 0.0 bt0021,bt0241 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C,CC1CC2C3CCC4CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl -CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O TP_Mom_23 0.0 bt0241 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)OC(=O)C5=CC=CO5 TP_Mom_24 0.0 bt0241 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O TP_Mom_25 0.0 bt0241 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)CCC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl TP_Mom_26 0.0 bt0291 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl TP_Mom_27 0.0 bt0291 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O TP_Mom_28 0.0 bt0029 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O)Cl TP_Mom_29 0.0 bt0029 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CC(C4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O TP_Mom_30 0.0 bt0242 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3C(CC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O TP_Mom_31 0.0 bt0242 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1C(C2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O TP_Mom_32 0.0 bt0242 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=C(O)O5)O)Cl TP_Mom_33 0.0 bt0375 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC12C=CC(=O)C=C2CCC3C4CC(CO)C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5 TP_Mom_34 0.0 bt0333 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)OC=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl TP_Mom_35 0.0 bt0071 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=COC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl TP_Mom_36 0.0 bt0071 1 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4(CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl)O TP_Mom_37 0.0 bt0021,bt0002,bt0241 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4(CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O,CC1CC2C3CCC4CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)CC(C4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl)O TP_Mom_38 0.0 bt0021,bt0002,bt0242 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)CC(C4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O,CC1CC2C3CCC4=CC(=O)CCC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl -CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(=O)C31Cl)OC(=O)C5=CC=CO5)O TP_Mom_39 0.0 bt0241,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O -CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl)O TP_Mom_40 0.0 bt0241,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O -CC1CC2C(C)(CC(=O)C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)C1(C(=O)CCl)OC(=O)C5=CC=CO5 TP_Mom_41 0.0 bt0241,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)OC(=O)C5=CC=CO5 -CC1CC2C3CCC4=CC(=O)CCC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl TP_Mom_42 0.0 bt0291,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)CCC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl TP_Mom_43 0.0 bt0291,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)Cl TP_Mom_44 0.0 bt0029,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5 TP_Mom_45 0.0 bt0029,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O -CC1C(C2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl)O TP_Mom_46 0.0 bt0242,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1C(C2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O -CC1CC2C3CC(C4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl)O TP_Mom_47 0.0 bt0242,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CC(C4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O -CC1CC2C3C(CC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl)O TP_Mom_48 0.0 bt0242,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3C(CC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=C(O)O5)Cl TP_Mom_49 0.0 bt0375,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=C(O)O5)O)Cl -CC12C=CC(=O)C=C2CCC3C4CC(CO)C(C(=O)CCl)(C4(C)CC(=O)C31Cl)OC(=O)C5=CC=CO5 TP_Mom_50 0.0 bt0333,bt0002 2 0.0 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC12C=CC(=O)C=C2CCC3C4CC(CO)C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5 -/// Pathway name: Nal, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/069c45ca-0323-4acd-be26-1d6a8119015c -SMILES name combined_probability rules generation probability parent -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O Nal 1 0 1 -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O TP_Nal_1 0.6 bt0063 1 0.6 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CC=O TP_Nal_2 0.6 bt0063 1 0.6 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_3 0.6 bt0063 1 0.6 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_4 0.6 bt0063 1 0.6 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CC(=O)[O-] TP_Nal_5 0.54 bt0003 2 0.9 C=CC=O -C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_6 0.36 bt0003 2 0.6 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O -COCCOCCOCCOCCOCCOCCO TP_Nal_7 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCC=O)O)O TP_Nal_8 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCC=O)O)O TP_Nal_9 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCOCCOCC=O TP_Nal_10 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCOCC=O TP_Nal_11 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCO)O)O TP_Nal_12 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCO TP_Nal_13 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCC=O)O)O TP_Nal_14 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCC=O)O)O TP_Nal_15 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCC=O TP_Nal_16 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCO)O)O TP_Nal_17 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCC=O TP_Nal_18 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCO)O)O TP_Nal_19 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCO)O)O TP_Nal_20 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCOCCO TP_Nal_21 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCO TP_Nal_22 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCC=O)O)O TP_Nal_23 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCOCCOCCOCC=O TP_Nal_24 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCOCCOCCOCCOCC=O TP_Nal_25 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -CO TP_Nal_26 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCO)O)O TP_Nal_27 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCC=O)O)O TP_Nal_28 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCO TP_Nal_29 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCC=O TP_Nal_30 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCOCCOCCO TP_Nal_31 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=O TP_Nal_32 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCC=O)O)O TP_Nal_33 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCOCCOCCOCCOCCO TP_Nal_34 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCO)O)O TP_Nal_35 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)O)O)O TP_Nal_36 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(=O)C2O5)O)O TP_Nal_37 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCO)O)O TP_Nal_38 0.3 bt0023 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CCN)C1O4)O)O TP_Nal_39 0.3 bt0063 2 0.4 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -C=CCN TP_Nal_40 0.3 bt0063 2 0.4 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CC=O)C1O4)O)O TP_Nal_41 0.3 bt0063 2 0.4 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C4=C3C2(CC=O)C1O4)O)N)O TP_Nal_42 0.24 bt0063,bt0063 2 0.4 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O,C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O -C(=O)COCCOCCO TP_Nal_43 0.24 bt0023,bt0023,bt0023,bt0023,bt0023 2 0.3 COCCOCCOCCOCCOCC=O,COCCOCCOCCOCC=O,COCCOCCOCC=O,COCCOCCOCCOCCOCCOCC=O,COCCOCCOCCOCCOCCOCCOCC=O -C(=O)COCCOCCOCCOCCO TP_Nal_44 0.24 bt0023,bt0023,bt0023 2 0.3 COCCOCCOCCOCCOCC=O,COCCOCCOCCOCCOCCOCC=O,COCCOCCOCCOCCOCCOCCOCC=O -C(=O)COCCOCCOCCO TP_Nal_45 0.24 bt0023,bt0023,bt0023,bt0023 2 0.3 COCCOCCOCCOCCOCC=O,COCCOCCOCCOCC=O,COCCOCCOCCOCCOCCOCC=O,COCCOCCOCCOCCOCCOCCOCC=O -C(=O)COCCO TP_Nal_46 0.24 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.3 COCCOCCOCCOCCOCC=O,COCCOCCOCCOCC=O,COCCOCCOCC=O,COCCOCC=O,COCCOCCOCCOCCOCCOCC=O,COCCOCCOCCOCCOCCOCCOCC=O -C(=O)CO TP_Nal_47 0.24 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.3 COCCOCCOCCOCCOCC=O,COCCOCCOCCOCC=O,COCCOCCOCC=O,COCCOCC=O,COCCOCCOCCOCCOCCOCC=O,COCCOCCOCCOCCOCCOCCOCC=O,COCC=O -C(=O)COCC=O TP_Nal_48 0.24 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.3 COCCOCCOCCOCCOCC=O,COCCOCCOCCOCC=O,COCCOCCOCC=O,COCCOCC=O,COCCOCCOCCOCCOCCOCC=O,COCCOCCOCCOCCOCCOCCOCC=O -C(=O)C=O TP_Nal_49 0.24 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.3 COCCOCCOCCOCCOCC=O,COCCOCCOCCOCC=O,COCCOCCOCC=O,COCCOCC=O,COCCOCCOCCOCCOCCOCC=O,COCCOCCOCCOCCOCCOCCOCC=O,COCC=O -COCCOCCOCCOCCOCC(=O)[O-] TP_Nal_50 0.24 bt0003 2 0.8 COCCOCCOCCOCCOCC=O -/// Pathway name: Nal_6_alpha, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/385ce8f8-5e27-4463-8be3-67055549f683 -SMILES name combined_probability rules generation probability parent -C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O Nal_6_alpha 1 0 1 -C=CC=O TP_Nal_6_alpha_1 0.5 bt0063 1 0.5 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O TP_Nal_6_alpha_2 0.5 bt0063 1 0.5 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O TP_Nal_6_alpha_3 0.5 bt0063 1 0.5 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C1=C2CC3C4(CCC(C5C4(CCN3)C2=C(C(=C1)O)O5)O)O TP_Nal_6_alpha_4 0.5 bt0063 1 0.5 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C=CC(=O)[O-] TP_Nal_6_alpha_5 0.45 bt0003 2 0.9 C=CC=O -C1=C2CC(=O)C3(CCC(C4C3(CCN)C2=C(C(=C1)O)O4)O)O TP_Nal_6_alpha_6 0.25 bt0063 2 0.5 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -C1=C2CC(=O)C3(CCC(C4C3(CC=O)C2=C(C(=C1)O)O4)O)O TP_Nal_6_alpha_7 0.25 bt0063 2 0.5 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -C=CCN TP_Nal_6_alpha_8 0.25 bt0063 2 0.5 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)O)O3)O TP_Nal_6_alpha_9 0.25 bt0003 2 0.5 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O -C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(=O)C2O5)O)O TP_Nal_6_alpha_10 0.2 bt0002 1 0.2 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C1=C2CC(C3(CCC(C4C3(CC=O)C2=C(C(=C1)O)O4)O)O)N TP_Nal_6_alpha_11 0.2 bt0063,bt0063 2 0.4 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O,C1=C2CC3C4(CCC(C5C4(CCN3)C2=C(C(=C1)O)O5)O)O -C=CCNCCC12C3=C4C=C(C(=C3OC2C(CCC1(C(=O)C4)O)O)O)O TP_Nal_6_alpha_12 0.15 bt0014 2 0.3 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -C1CC2(C3CC4=C5C(=C(C(=C4)O)O)OC(C1O)C52CCN3)O TP_Nal_6_alpha_13 0.15 bt0014 2 0.3 C1=C2CC3C4(CCC(C5C4(CCN3)C2=C(C(=C1)O)O5)O)O -N TP_Nal_6_alpha_14 0.125 bt0063 3 0.5 C1=C2CC(=O)C3(CCC(C4C3(CCN)C2=C(C(=C1)O)O4)O)O -C1=C2CC(=O)C3(CCC(C4C3(CC(=O)[O-])C2=C(C(=C1)O)O4)O)O TP_Nal_6_alpha_15 0.125 bt0003 3 0.5 C1=C2CC(=O)C3(CCC(C4C3(CC=O)C2=C(C(=C1)O)O4)O)O -C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O TP_Nal_6_alpha_16 0.12 bt0063 2 0.2 C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(=O)C2O5)O)O -C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(=O)CCC14O)O3)O TP_Nal_6_alpha_17 0.12 bt0063 2 0.2 C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(=O)C2O5)O)O -C1=C2CC3C4(CCC(=O)C5C4(CCN3)C2=C(C(=C1)O)O5)O TP_Nal_6_alpha_18 0.12 bt0063 2 0.1 C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(=O)C2O5)O)O -C1=C2CC(C3(CCC(C4C3(CC(=O)[O-])C2=C(C(=C1)O)O4)O)O)N TP_Nal_6_alpha_19 0.1 bt0063,bt0003 3 0.4 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)O)O3)O,C1=C2CC(C3(CCC(C4C3(CC=O)C2=C(C(=C1)O)O4)O)O)N -C1=C2CC(=O)C3(CCC(=O)C4C3(CCN)C2=C(C(=C1)O)O4)O TP_Nal_6_alpha_20 0.08399999999999999 bt0063 3 0.2 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O -C1=C2CC(=O)C3(CCC(=O)C4C3(CC=O)C2=C(C(=C1)O)O4)O TP_Nal_6_alpha_21 0.08399999999999999 bt0063 3 0.2 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O -C1CC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC(C1O)C42CCN)O TP_Nal_6_alpha_22 0.075 bt0014 3 0.3 C1=C2CC(=O)C3(CCC(C4C3(CCN)C2=C(C(=C1)O)O4)O)O -C1CC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC(C1O)C42CC=O)O TP_Nal_6_alpha_23 0.075 bt0014 3 0.3 C1=C2CC(=O)C3(CCC(C4C3(CC=O)C2=C(C(=C1)O)O4)O)O -C1=C2CC(C3(CCC(=O)C4C3(CC=O)C2=C(C(=C1)O)O4)O)N TP_Nal_6_alpha_24 0.072 bt0063,bt0063 3 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(=O)CCC14O)O3)O,C1=C2CC3C4(CCC(=O)C5C4(CCN3)C2=C(C(=C1)O)O5)O -C(C1CO1)N TP_Nal_6_alpha_25 0.0625 bt0049 3 0.25 C=CCN -C=CCN1CCC23C4=C5C=C(C(=C4OC3C(=O)CCC2(C1C5)O)O)O TP_Nal_6_alpha_26 0.06 bt0014 2 0.3 C=CCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(=O)C2O5)O)O -C1CC2(C3CC4=C5C(=C(C(=C4)O)O)OC(C1=O)C52CCN3)O TP_Nal_6_alpha_27 0.06 bt0014 3 0.0 C1=C2CC3C4(CCC(=O)C5C4(CCN3)C2=C(C(=C1)O)O5)O -C(C(CO)O)N TP_Nal_6_alpha_28 0.05625 bt0050 4 0.9 C(C1CO1)N -C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(=O)CCC14O)O3)O TP_Nal_6_alpha_29 0.05 bt0002 3 0.2 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)O)O3)O -C1CC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC(C1O)C42CC(=O)[O-])O TP_Nal_6_alpha_30 0.0375 bt0014,bt0003 4 0.3 C1=C2CC(=O)C3(CCC(C4C3(CC(=O)[O-])C2=C(C(=C1)O)O4)O)O,C1CC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC(C1O)C42CC=O)O -C=CCNCCC12C3=C4C=C(C(=C3OC2C(=O)CCC1(C(=O)C4)O)O)O TP_Nal_6_alpha_31 0.036 bt0014 3 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O -C=CCNC1CC2=C3C(=C(C(=C2)O)O)OC4C(=O)CCC1(C34CC=O)O TP_Nal_6_alpha_32 0.036 bt0014 3 0.3 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(=O)CCC14O)O3)O -C1=C2CC(=O)C3(CCC(=O)C4C3(CC(=O)[O-])C2=C(C(=C1)O)O4)O TP_Nal_6_alpha_33 0.0336 bt0003 4 0.2 C1=C2CC(=O)C3(CCC(=O)C4C3(CC=O)C2=C(C(=C1)O)O4)O -C1=C2CC(C3(CCC(=O)C4C3(CC(=O)[O-])C2=C(C(=C1)O)O4)O)N TP_Nal_6_alpha_34 0.03 bt0063 4 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(=O)CCC14O)O3)O -C1CC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC(C1=O)C42CCN)O TP_Nal_6_alpha_35 0.025199999999999997 bt0014 4 0.3 C1=C2CC(=O)C3(CCC(=O)C4C3(CCN)C2=C(C(=C1)O)O4)O -C1CC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC(C1=O)C42CC=O)O TP_Nal_6_alpha_36 0.025199999999999997 bt0014 4 0.3 C1=C2CC(=O)C3(CCC(=O)C4C3(CC=O)C2=C(C(=C1)O)O4)O -C(=O)C1CO1 TP_Nal_6_alpha_37 0.025 bt0063 4 0.0 C(C1CO1)N -C1CC2(C(CC3=C4C(=C(C(=C3)O)O)OC(C1=O)C42CC=O)N)O TP_Nal_6_alpha_38 0.021599999999999998 bt0014 4 0.3 C1=C2CC(C3(CCC(=O)C4C3(CC=O)C2=C(C(=C1)O)O4)O)N -C(=O)C(CO)O TP_Nal_6_alpha_39 0.020000000000000004 bt0050 5 0.0 C(=O)C1CO1 -C1C(C(=O)[O-])O1 TP_Nal_6_alpha_40 0.017499999999999998 bt0003 5 0.0 C(=O)C1CO1 -C1CC2(C(CC3=C4C(=C(C(=C3)O)O)OC(C1O)C42CC=O)N)O TP_Nal_6_alpha_41 0.015 bt0063 3 0.0 C1CC2(C3CC4=C5C(=C(C(=C4)O)O)OC(C1O)C52CCN3)O -C=CCNC1CC2=C3C(=C(C(=C2)O)O)OC4C(=O)CCC1(C34CC(=O)[O-])O TP_Nal_6_alpha_42 0.015 bt0014 4 0.3 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(=O)CCC14O)O3)O -C(C(C(=O)[O-])O)O TP_Nal_6_alpha_43 0.014000000000000002 bt0003 6 0.7 C(=O)C(CO)O -C1CC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC(C1=O)C42CC(=O)[O-])O TP_Nal_6_alpha_44 0.012599999999999998 bt0003 5 0.1 C1CC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC(C1=O)C42CC=O)O -C1CC2(C(CC3=C4C(=C(C(=C3)O)O)OC(C1=O)C42CC(=O)[O-])N)O TP_Nal_6_alpha_45 0.009 bt0014 5 0.3 C1=C2CC(C3(CCC(=O)C4C3(CC(=O)[O-])C2=C(C(=C1)O)O4)O)N -C1CC2(C(CC3=C4C(=C(C(=C3)O)O)OC(C1O)C42CC(=O)[O-])N)O TP_Nal_6_alpha_46 0.0075 bt0003 4 0.0 C1CC2(C(CC3=C4C(=C(C(=C3)O)O)OC(C1O)C42CC=O)N)O -C(C(C=O)O)N TP_Nal_6_alpha_47 0.005625000000000001 bt0001 5 0.1 C(C(CO)O)N -C(C(C(=O)[O-])O)N TP_Nal_6_alpha_48 0.0039375 bt0003 6 0.7 C(C(C=O)O)N -C(=O)C(C=O)O TP_Nal_6_alpha_49 0.0005625000000000001 bt0063 6 0.1 C(C(C=O)O)N -C(=O)C(C(=O)[O-])O TP_Nal_6_alpha_50 0.00039375 bt0063 7 0.0 C(C(C(=O)[O-])O)N -/// Pathway name: Nil, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/748ee896-20bb-4187-83ea-1d93051c8fa2 -SMILES name combined_probability rules generation probability parent -CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 Nil 1 0 1 -CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-] TP_Nil_1 0.1 bt0067 1 0.1 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N TP_Nil_2 0.1 bt0067 1 0.1 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_3 0.1 Eawag-Soil-0013 1 0.1 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_4 0.1 Eawag-Soil-0013 1 0.1 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_5 0.1 Eawag-Soil-0009 1 0.1 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CC=C(C(=C1NC2=NC(=CC=N2)C3=CN=CC=C3)[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_6 0.1 Eawag-Soil-0009 1 0.1 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=C(C=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_7 0.05 bt0080 2 0.5 CC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-] TP_Nil_8 0.034999999999999996 bt0013 2 0.35 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-] -CC1=CC=C(C(=C1NC2=NC(=CC=N2)C3=CN=CC=C3)N)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_9 0.015 bt0080 2 0.15 CC1=CC=C(C(=C1NC2=NC(=CC=N2)C3=CN=CC=C3)[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=C(C=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_10 0.015 Eawag-Soil-0008 3 0.3 CC1=C(C=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)C(=O)[O-] TP_Nil_11 0.010000000000000002 bt0067 2 0.0 CC1=CC=C(C=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 TP_Nil_12 0.010000000000000002 Eawag-Soil-0009,Eawag-Soil-0013 2 0.1 CC1=CC=C(C=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F,CC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=CC=C(C(=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_13 0.010000000000000002 Eawag-Soil-0009,Eawag-Soil-0013 2 0.1 CC1=CC=C(C=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F,CC1=CC=C(C(=C1NC2=NC(=CC=N2)C3=CN=CC=C3)[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=CC=C(C=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])C(=O)[O-] TP_Nil_14 0.010000000000000002 bt0067 2 0.0 CC1=CC=C(C=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=CC=C(C(=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_15 0.010000000000000002 Eawag-Soil-0009,Eawag-Soil-0013 2 0.1 CC1=CC=C(C=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F,CC1=CC=C(C(=C1NC2=NC(=CC=N2)C3=CN=CC=C3)[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] TP_Nil_16 0.010000000000000002 Eawag-Soil-0009,Eawag-Soil-0013 2 0.1 CC1=CC=C(C=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F,CC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_17 0.010000000000000002 Eawag-Soil-0009,Eawag-Soil-0009 2 0.1 CC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5,CC1=CC=C(C(=C1NC2=NC(=CC=N2)C3=CN=CC=C3)[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=C(C=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] TP_Nil_18 0.005000000000000001 Eawag-Soil-0013 3 0.1 CC1=C(C=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 TP_Nil_19 0.005000000000000001 Eawag-Soil-0013 3 0.1 CC1=C(C=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_20 0.005000000000000001 Eawag-Soil-0009,bt0080 3 0.1 CC1=C(C=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5,CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_21 0.005000000000000001 bt0080 3 0.1 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=[N+](C=CC(=N2)C3=CC=C(N=C3)O)[O-])C(=O)[O-] TP_Nil_22 0.0035000000000000005 bt0013 3 0.0 CC1=CC=C(C=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)C(=O)[O-] -CC1=CC=C(C=C1NC2=NC=CC(=[N+]2[O-])C3=CC=C(N=C3)O)C(=O)[O-] TP_Nil_23 0.0035000000000000005 bt0013 3 0.0 CC1=CC=C(C=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])C(=O)[O-] -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_24 0.0025000000000000005 bt0080 4 0.15 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=C(C=N4)O)C5=CN=CC=C5 TP_Nil_25 0.0020000000000000005 Eawag-Soil-0034 3 0.2 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=CC=C(C(=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)N)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_26 0.0015000000000000002 bt0080 3 0.1 CC1=CC=C(C(=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=CC=C(C(=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])N)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_27 0.0015000000000000002 bt0080 3 0.1 CC1=CC=C(C(=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=C(C=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 TP_Nil_28 0.0015 Eawag-Soil-0013 4 0.1 CC1=C(C=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] TP_Nil_29 0.0015 Eawag-Soil-0013 4 0.1 CC1=C(C=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_30 0.0015 Eawag-Soil-0009 4 0.1 CC1=C(C=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 TP_Nil_31 0.0010000000000000002 Eawag-Soil-0009,Eawag-Soil-0009 3 0.1 CC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5,CC1=CC=C(C(=C1NC2=NC(=CC=[N+]2[O-])C3=CN=CC=C3)[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] TP_Nil_32 0.0010000000000000002 Eawag-Soil-0009,Eawag-Soil-0009 3 0.1 CC1=CC=C(C(=C1NC2=[N+](C(=CC=N2)C3=CN=CC=C3)[O-])[N+](=O)[O-])C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F,CC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=C(C=N4)O)C5=CN=CC=C5 TP_Nil_33 0.0010000000000000002 Eawag-Soil-0034 4 0.2 CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=C(C=N4)O)C5=CN=CC=C5 TP_Nil_34 0.0010000000000000002 Eawag-Soil-0034 4 0.2 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_35 0.0007500000000000001 Eawag-Soil-0008 5 0.3 CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] TP_Nil_36 0.0005000000000000001 Eawag-Soil-0009 4 0.1 CC1=C(C=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 TP_Nil_37 0.0005000000000000001 Eawag-Soil-0009 4 0.1 CC1=C(C=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 TP_Nil_38 0.00040000000000000013 bt0080 4 0.05 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] TP_Nil_39 0.00040000000000000013 bt0080 4 0.05 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=C(C=N4)O)C5=CN=CC=C5 TP_Nil_40 0.0003000000000000001 bt0080 5 0.0 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=C(C=N4)O)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=C(C=N4)O)C5=CN=CC=C5 TP_Nil_41 0.00030000000000000003 Eawag-Soil-0034 5 0.2 CC1=C(C(=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=C(C=[N+]4[O-])O)C5=CN=CC=C5 TP_Nil_42 0.00020000000000000006 Eawag-Soil-0034 4 0.0 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=[N+](C(=C(C=N4)O)C5=CN=CC=C5)[O-] TP_Nil_43 0.00020000000000000006 Eawag-Soil-0034 4 0.0 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 TP_Nil_44 0.00016000000000000007 bt0080 5 0.05 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] TP_Nil_45 0.00016000000000000007 bt0080 5 0.05 CC1=C(C(=C(C(=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] -CC1=C(C(=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 TP_Nil_46 0.00015000000000000001 Eawag-Soil-0009 5 0.1 CC1=C(C=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] TP_Nil_47 0.00015000000000000001 Eawag-Soil-0009 5 0.1 CC1=C(C=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=[N+](C(=C(C=N4)O)C5=CN=CC=C5)[O-] TP_Nil_48 0.00010000000000000003 Eawag-Soil-0034 5 0.0 CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=[N+](C(=CC=N4)C5=CN=CC=C5)[O-] -CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=C(C=[N+]4[O-])O)C5=CN=CC=C5 TP_Nil_49 0.00010000000000000003 Eawag-Soil-0034 5 0.0 CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)[N+](=O)[O-])NC4=NC(=CC=[N+]4[O-])C5=CN=CC=C5 -CC1=C(C(=C(C(=C1)NC(=O)C)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=C(C=N4)O)C5=CN=CC=C5 TP_Nil_50 9.000000000000002e-05 Eawag-Soil-0008 6 0.0 CC1=C(C(=C(C(=C1)N)C(=O)NC2=CC(=CC(=C2)N3C=C(C)N=C3)C(F)(F)F)N)NC4=NC(=C(C=N4)O)C5=CN=CC=C5 -/// Pathway name: Reg, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/62d99754-468d-47d3-970f-cb3fff1596be -SMILES name combined_probability rules generation probability parent -CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F Reg 1 0 1 -C1=C(C=C(C(=C1)Cl)C(F)(F)F)N TP_Reg_1 0.6 bt0068 1 0.6 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)N TP_Reg_2 0.6 bt0068 1 0.6 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)[O-] TP_Reg_3 0.6 bt0068 1 0.6 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)[O-] TP_Reg_4 0.6 bt0068 1 0.6 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N TP_Reg_5 0.2 bt0243 1 0.2 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -C=O TP_Reg_6 0.2 bt0243 1 0.2 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] TP_Reg_7 0.2 bt0027 2 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N -C1=C(C=C(C(=C1)N)F)OC2=CC=NC(=C2)C(=O)N TP_Reg_8 0.18000000000000002 bt0068 2 0.0 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N -C1=C(C=C(C(=C1)NC(=O)[O-])F)OC2=CC=NC(=C2)C(=O)N TP_Reg_9 0.18000000000000002 bt0068 2 0.0 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N -C1=C(C=C(C(=C1)N)F)OC2=CC=NC(=C2)C(=O)[O-] TP_Reg_10 0.16200000000000003 bt0027 3 0.0 C1=C(C=C(C(=C1)N)F)OC2=CC=NC(=C2)C(=O)N -CN TP_Reg_11 0.12 bt0067 2 0.1 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)[O-] -C1=C(C=C(C(=C1)NC(=O)[O-])F)OC2=CC=NC(=C2)C(=O)[O-] TP_Reg_12 0.12 bt0067,bt0068 2 0.2 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)[O-],C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] -N TP_Reg_13 0.08399999999999999 bt0063 3 0.1 CN -C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl TP_Reg_14 0.06 bt0065 2 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N -C1=C(C(=CC(=C1C(F)(F)F)Cl)O)O TP_Reg_15 0.06 bt0065 2 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N -C(=C/C(=O)[O-])/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl TP_Reg_16 0.054 bt0254 3 0.9 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl -COC1=CC=C(C(=C1O)C(F)(F)F)Cl TP_Reg_17 0.006 Eawag-Soil-0010 3 0.1 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl -COC1=C(C(=CC=C1O)Cl)C(F)(F)F TP_Reg_18 0.006 Eawag-Soil-0010 3 0.1 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl -COC1=CC(=C(C=C1O)Cl)C(F)(F)F TP_Reg_19 0.006 Eawag-Soil-0010 3 0.1 C1=C(C(=CC(=C1C(F)(F)F)Cl)O)O -COC1=CC(=C(C=C1O)C(F)(F)F)Cl TP_Reg_20 0.006 Eawag-Soil-0010 3 0.1 C1=C(C(=CC(=C1C(F)(F)F)Cl)O)O -COC1=CC=C(C(=C1OC)C(F)(F)F)Cl TP_Reg_21 0.003 Eawag-Soil-0010,Eawag-Soil-0010 4 0.5 COC1=CC=C(C(=C1O)C(F)(F)F)Cl,COC1=C(C(=CC=C1O)Cl)C(F)(F)F -COC1=CC(=C(C=C1OC)Cl)C(F)(F)F TP_Reg_22 0.003 Eawag-Soil-0010,Eawag-Soil-0010 4 0.5 COC1=CC(=C(C=C1O)Cl)C(F)(F)F,COC1=CC(=C(C=C1O)C(F)(F)F)Cl -COC1=CC(=C(C(=C1O)C(F)(F)F)Cl)O TP_Reg_23 0.0006000000000000001 bt0064 4 0.1 COC1=CC=C(C(=C1O)C(F)(F)F)Cl -COC1=C(C(=CC(=C1C(F)(F)F)Cl)O)O TP_Reg_24 0.0006000000000000001 bt0014 4 0.1 COC1=C(C(=CC=C1O)Cl)C(F)(F)F -COC1=CC(=C(C(=C1O)O)C(F)(F)F)Cl TP_Reg_25 0.0006000000000000001 bt0014 4 0.1 COC1=CC(=C(C=C1O)C(F)(F)F)Cl -CO/C(=C/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl)/C(=O)[O-] TP_Reg_26 0.00036 bt0254 5 0.6 COC1=CC(=C(C(=C1O)O)C(F)(F)F)Cl -C(=C(/C(=O)[O-])\O)/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl TP_Reg_27 0.000252 bt0023 6 0.7 CO/C(=C/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl)/C(=O)[O-] -COC1=CC(=C(C(=C1OC)C(F)(F)F)Cl)O TP_Reg_28 0.00024000000000000003 Eawag-Soil-0010 5 0.4 COC1=CC(=C(C(=C1O)C(F)(F)F)Cl)O -COC1=C(C(=C(C=C1O)Cl)C(F)(F)F)OC TP_Reg_29 0.00024000000000000003 Eawag-Soil-0010 5 0.4 COC1=C(C(=CC(=C1C(F)(F)F)Cl)O)O -COC1=CC(=C(C(=C1O)OC)C(F)(F)F)Cl TP_Reg_30 0.00024000000000000003 Eawag-Soil-0010,Eawag-Soil-0010 5 0.4 COC1=C(C(=CC(=C1C(F)(F)F)Cl)O)O,COC1=CC(=C(C(=C1O)O)C(F)(F)F)Cl -COC1=CC(=C(C(=C1OC)O)C(F)(F)F)Cl TP_Reg_31 0.00024000000000000003 Eawag-Soil-0010 5 0.4 COC1=CC(=C(C(=C1O)O)C(F)(F)F)Cl -C1=C(C(=C(C(=C1Cl)C(F)(F)F)O)O)O TP_Reg_32 0.00018 bt0023 5 0.0 COC1=CC(=C(C(=C1O)O)C(F)(F)F)Cl -C(/C(=C/C(F)(F)F)/Cl)C(=O)C(=O)[O-] TP_Reg_33 0.00010080000000000001 bt0351 7 0.0 C(=C(/C(=O)[O-])\O)/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl -COC1=CC(=C(C(=C1OC)OC)C(F)(F)F)Cl TP_Reg_34 9.600000000000002e-05 Eawag-Soil-0010,Eawag-Soil-0010,Eawag-Soil-0010 6 0.4 COC1=C(C(=C(C=C1O)Cl)C(F)(F)F)OC,COC1=CC(=C(C(=C1O)OC)C(F)(F)F)Cl,COC1=CC(=C(C(=C1OC)O)C(F)(F)F)Cl -C(C(=O)C(=O)[O-])C(CC(F)(F)F)(Cl)O TP_Reg_35 5.0400000000000005e-05 bt0021 8 0.5 C(/C(=C/C(F)(F)F)/Cl)C(=O)C(=O)[O-] -COC1=C(C(=C(C=C1O)Cl)C(F)(F)F)O TP_Reg_36 4.800000000000001e-05 bt0023 6 0.1 COC1=CC(=C(C(=C1OC)O)C(F)(F)F)Cl -C(=C(/C(C(=O)[O-])C(F)(F)F)\Cl)/C(=O)C(=O)[O-] TP_Reg_37 2.5200000000000003e-05 bt0231 7 0.1 C(=C(/C(=O)[O-])\O)/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl -COC1=C(C(=C(C=C1O)O)Cl)C(F)(F)F TP_Reg_38 2.4000000000000004e-05 bt0023 6 0.1 COC1=CC(=C(C(=C1OC)C(F)(F)F)Cl)O -C(C(=O)Cl)C(F)(F)F TP_Reg_39 2.0160000000000003e-05 bt0352,bt0352 8 0.2 C(/C(=C/C(F)(F)F)/Cl)C(=O)C(=O)[O-],C(C(=O)C(=O)[O-])C(CC(F)(F)F)(Cl)O -CC(=O)C(=O)[O-] TP_Reg_40 2.0160000000000003e-05 bt0352,bt0352 8 0.2 C(/C(=C/C(F)(F)F)/Cl)C(=O)C(=O)[O-],C(C(=O)C(=O)[O-])C(CC(F)(F)F)(Cl)O -C1(=C(C(=C(C(=C1Cl)O)O)O)O)C(F)(F)F TP_Reg_41 1.8e-05 bt0064 6 0.1 C1=C(C(=C(C(=C1Cl)C(F)(F)F)O)O)O -COC1=C(C(=C(C(=C1O)C(F)(F)F)Cl)O)O TP_Reg_42 4.8000000000000015e-06 bt0064 7 0.0 COC1=C(C(=C(C=C1O)Cl)C(F)(F)F)O -CC(=O)[O-] TP_Reg_43 4.0320000000000005e-06 bt0082 9 0.2 CC(=O)C(=O)[O-] -COC1=C(C(=C(C(=C1O)O)O)Cl)C(F)(F)F TP_Reg_44 3.6000000000000003e-06 Eawag-Soil-0010 7 0.0 C1(=C(C(=C(C(=C1Cl)O)O)O)O)C(F)(F)F -COC1=C(C(=C(C(=C1O)Cl)C(F)(F)F)O)O TP_Reg_45 3.6000000000000003e-06 Eawag-Soil-0010 7 0.0 C1(=C(C(=C(C(=C1Cl)O)O)O)O)C(F)(F)F -COC1=C(C(=C(C(=C1OC)O)O)Cl)C(F)(F)F TP_Reg_46 2.4000000000000007e-06 Eawag-Soil-0010 8 0.0 COC1=C(C(=C(C(=C1O)C(F)(F)F)Cl)O)O -COC1=C(C(=C(C(=C1O)C(F)(F)F)Cl)O)OC TP_Reg_47 2.4000000000000007e-06 Eawag-Soil-0010 8 0.0 COC1=C(C(=C(C(=C1O)C(F)(F)F)Cl)O)O -COC1=C(C(=C(C(=C1O)OC)O)Cl)C(F)(F)F TP_Reg_48 1.8000000000000001e-06 Eawag-Soil-0010,Eawag-Soil-0010 8 0.5 COC1=C(C(=C(C(=C1O)O)O)Cl)C(F)(F)F,COC1=C(C(=C(C(=C1O)Cl)C(F)(F)F)O)O -COC1=C(C(=C(C(=C1OC)OC)O)Cl)C(F)(F)F TP_Reg_49 9.600000000000003e-07 Eawag-Soil-0010,Eawag-Soil-0010 9 0.4 COC1=C(C(=C(C(=C1OC)O)O)Cl)C(F)(F)F,COC1=C(C(=C(C(=C1O)C(F)(F)F)Cl)O)OC -CO/C(=C(/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl)\O)/C(=O)[O-] TP_Reg_50 3.6000000000000005e-07 bt0254 8 0.1 COC1=C(C(=C(C(=C1O)Cl)C(F)(F)F)O)O -/// Pathway name: Vor, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/875d0dce-b432-4852-95b9-0ff44eca3990 -SMILES name combined_probability rules generation probability parent -C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO Vor 1 0 1 -C(CCCC(=O)[O-])CCC(=O)NO TP_Vor_1 0.5 bt0067 1 0.5 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -C1=CC=C(C=C1)N TP_Vor_2 0.5 bt0067 1 0.5 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -C1=CC(=C(C=C1)O)O TP_Vor_3 0.05 bt0065 2 0.0 C1=CC=C(C=C1)N -N TP_Vor_4 0.05 bt0065 2 0.1 C1=CC=C(C=C1)N -C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Vor_5 0.045000000000000005 bt0254 3 0.9 C1=CC(=C(C=C1)O)O -C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O TP_Vor_6 0.0 bt0242 1 0.0 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O TP_Vor_7 0.0 bt0242 1 0.0 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -C(CCCC(=O)NO)CCC(=O)N TP_Vor_8 0.0 bt0065 1 0.0 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -CC(=O)[O-] TP_Vor_9 0.0 bt0337,bt0348,bt0337,bt0337,bt0352,bt0337,bt0337,bt0337,bt0337,bt0352,bt0082,bt0003,bt0352,bt0337,bt0337,bt0337 2 0.0 C(CCCC(=O)[O-])CCC(=O)NO,C(=C/C(=O)[O-])/C=C\C(=O)[O-],C(CCC(=O)[O-])CC(=O)NO,C(CCC(C(=O)NO)O)CCC(=O)[O-],C=CCC(=O)C(=O)[O-],C(=C/C(=O)[O-])/CCC(=O)[O-],C(CC(C(=O)NO)O)CC(=O)[O-],C(CCC(=O)C(=O)NO)CCC(=O)[O-],C(CCC(=O)[O-])CC(C(C(=O)NO)O)O,CC(CC(=O)C(=O)[O-])O,CC(=O)C(=O)[O-],CC=O,C=CC(C(=O)C(=O)[O-])O,C(CC(=O)[O-])C(CC(=O)[O-])O,C(CCC(=O)[O-])CC(=O)[O-],C(=C/C(=O)[O-])/C(CC(=O)[O-])O -C(CCC(=O)[O-])CC(=O)NO TP_Vor_10 0.0 bt0337 2 0.0 C(CCCC(=O)[O-])CCC(=O)NO -C(CCC(C(=O)NO)O)CCC(=O)[O-] TP_Vor_11 0.0 bt0242,bt0067,bt0027 2 0.0 C(CCCC(=O)[O-])CCC(=O)NO,C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O,C(CCC(C(=O)NO)O)CCC(=O)N -C(CCC(C(=O)[O-])O)CCC(=O)NO TP_Vor_12 0.0 bt0242,bt0067,bt0027 2 0.0 C(CCCC(=O)[O-])CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O,C(CCC(C(=O)N)O)CCC(=O)NO -C1=CC=C(C=C1)NC(=O)C(=O)CCCCCC(=O)NO TP_Vor_13 0.0 bt0002 2 0.0 C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O -C1=CC=C(C=C1)NC(=O)C(C(CCCCC(=O)NO)O)O TP_Vor_14 0.0 bt0242 2 0.0 C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O -C1=CC=C(C=C1)NC(=O)C(CCCCC(C(=O)NO)O)O TP_Vor_15 0.0 bt0242,bt0242 2 0.0 C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O,C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O -C(CCC(C(=O)N)O)CCC(=O)NO TP_Vor_16 0.0 bt0065,bt0242 2 0.0 C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O,C(CCCC(=O)NO)CCC(=O)N -C1=CC=C(C=C1)NC(=O)CCCCCC(=O)C(=O)NO TP_Vor_17 0.0 bt0002 2 0.0 C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O -C1=CC=C(C=C1)NC(=O)CCCCC(C(C(=O)NO)O)O TP_Vor_18 0.0 bt0242 2 0.0 C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O -C(CCC(C(=O)NO)O)CCC(=O)N TP_Vor_19 0.0 bt0065,bt0242 2 0.0 C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O,C(CCCC(=O)NO)CCC(=O)N -C(=O)[O-] TP_Vor_20 0.0 bt0351,bt0351 3 0.0 C1=CC(=C(C=C1)O)O,C1=C(C=C(C(=C1)O)O)O -C=CCC(=O)C(=O)[O-] TP_Vor_21 0.0 bt0351 3 0.0 C1=CC(=C(C=C1)O)O -C1=C(C=C(C(=C1)O)O)O TP_Vor_22 0.0 bt0064 3 0.0 C1=CC(=C(C=C1)O)O -C(CC(=O)[O-])C(=O)NO TP_Vor_23 0.0 bt0337 3 0.0 C(CCC(=O)[O-])CC(=O)NO -C(CC(C(=O)[O-])O)CC(=O)NO TP_Vor_24 0.0 bt0242 3 0.0 C(CCC(=O)[O-])CC(=O)NO -C(CC(C(=O)NO)O)CC(=O)[O-] TP_Vor_25 0.0 bt0242,bt0337 3 0.0 C(CCC(=O)[O-])CC(=O)NO,C(CCC(C(=O)NO)O)CCC(=O)[O-] -C(CCC(=O)C(=O)NO)CCC(=O)[O-] TP_Vor_26 0.0 bt0002,bt0067 3 0.0 C(CCC(C(=O)NO)O)CCC(=O)[O-],C1=CC=C(C=C1)NC(=O)CCCCCC(=O)C(=O)NO -C(CCC(=O)[O-])CC(C(C(=O)NO)O)O TP_Vor_27 0.0 bt0242,bt0067 3 0.0 C(CCC(C(=O)NO)O)CCC(=O)[O-],C1=CC=C(C=C1)NC(=O)CCCCC(C(C(=O)NO)O)O -C(CCC(C(=O)[O-])O)CC(C(=O)NO)O TP_Vor_28 0.0 bt0242,bt0242,bt0067 3 0.0 C(CCC(C(=O)NO)O)CCC(=O)[O-],C(CCC(C(=O)[O-])O)CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(CCCCC(C(=O)NO)O)O -C(CCC(=O)C(=O)[O-])CCC(=O)NO TP_Vor_29 0.0 bt0002,bt0067 3 0.0 C(CCC(C(=O)[O-])O)CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(=O)CCCCCC(=O)NO -C(CCC(=O)NO)CC(C(C(=O)[O-])O)O TP_Vor_30 0.0 bt0242,bt0067 3 0.0 C(CCC(C(=O)[O-])O)CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(C(CCCCC(=O)NO)O)O -C1=CC=C(C=C1)NC(=O)C(=O)CCCCC(C(=O)NO)O TP_Vor_31 0.0 bt0242,bt0002 3 0.0 C1=CC=C(C=C1)NC(=O)C(=O)CCCCCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(CCCCC(C(=O)NO)O)O -C(=C/C(=O)[O-])/CCC(=O)[O-] TP_Vor_32 0.0 bt0291 4 0.0 C(=C/C(=O)[O-])/C=C\C(=O)[O-] -C(CC(=O)[O-])C(=O)[O-] TP_Vor_33 0.0 bt0348,bt0337,bt0337,bt0291 4 0.0 C(=C/C(=O)[O-])/C=C\C(=O)[O-],C(CC(=O)[O-])C(CC(=O)[O-])O,C(CCC(=O)[O-])CC(=O)[O-],C(=C/C(=O)[O-])/C(=O)[O-] -CC(CC(=O)C(=O)[O-])O TP_Vor_34 0.0 bt0021,bt0291 4 0.3 C=CCC(=O)C(=O)[O-],C=C(CC(=O)C(=O)[O-])O -CC(=O)C(=O)[O-] TP_Vor_35 0.0 bt0352,bt0352,bt0352 4 0.2 C=CCC(=O)C(=O)[O-],CC(CC(=O)C(=O)[O-])O,C=C(CC(=O)C(=O)[O-])O -CC=O TP_Vor_36 0.0 bt0352,bt0352,bt0352 4 0.2 C=CCC(=O)C(=O)[O-],CC(CC(=O)C(=O)[O-])O,C=CC(C(=O)C(=O)[O-])O -C=CCC(=O)[O-] TP_Vor_37 0.0 bt0082 4 0.0 C=CCC(=O)C(=O)[O-] -CCCC(=O)C(=O)[O-] TP_Vor_38 0.0 bt0291 4 0.0 C=CCC(=O)C(=O)[O-] -C(C1CO1)C(=O)C(=O)[O-] TP_Vor_39 0.0 bt0049 4 0.0 C=CCC(=O)C(=O)[O-] -C=CC(C(=O)C(=O)[O-])O TP_Vor_40 0.0 bt0242 4 0.0 C=CCC(=O)C(=O)[O-] -C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/O TP_Vor_41 0.0 bt0254 4 0.6 C1=C(C=C(C(=C1)O)O)O -C=C(CC(=O)C(=O)[O-])O TP_Vor_42 0.0 bt0351 4 0.0 C1=C(C=C(C(=C1)O)O)O -C1=C(C(=CC(=C1O)O)O)O TP_Vor_43 0.0 bt0064 4 0.0 C1=C(C=C(C(=C1)O)O)O -C(CC(=O)[O-])C(CC(=O)[O-])O TP_Vor_44 0.0 bt0021,bt0291 5 0.0 C(=C/C(=O)[O-])/CCC(=O)[O-],C(=C/C(=O)[O-])/C(CC(=O)[O-])O -C(CCC(=O)[O-])CC(=O)[O-] TP_Vor_45 0.0 bt0291 5 0.0 C(=C/C(=O)[O-])/CCC(=O)[O-] -C(=C/C(=O)[O-])/C(=O)[O-] TP_Vor_46 0.0 bt0337,bt0337 5 0.0 C(=C/C(=O)[O-])/CCC(=O)[O-],C(=C/C(=O)[O-])/C(CC(=O)[O-])O -C(=C/C(=O)[O-])/C(CC(=O)[O-])O TP_Vor_47 0.0 bt0242,bt0291 5 0.0 C(=C/C(=O)[O-])/CCC(=O)[O-],C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/O -C(=C/C(=O)[O-])/CC(C(=O)[O-])O TP_Vor_48 0.0 bt0242 5 0.0 C(=C/C(=O)[O-])/CCC(=O)[O-] -C(C(C(=O)[O-])O)C(=O)[O-] TP_Vor_49 0.0 bt0242,bt0021 5 0.0 C(CC(=O)[O-])C(=O)[O-],C(=C/C(=O)[O-])/C(=O)[O-] -CC(C(=O)[O-])C(=O)[O-] TP_Vor_50 0.0 bt0312 5 0.0 C(CC(=O)[O-])C(=O)[O-] diff --git a/File_conversion/Prediction_output_to_mass_list/input/round 2/enviPath_BBD_results.tsv b/File_conversion/Prediction_output_to_mass_list/input/round 2/enviPath_BBD_results.tsv deleted file mode 100644 index d54e2da..0000000 --- a/File_conversion/Prediction_output_to_mass_list/input/round 2/enviPath_BBD_results.tsv +++ /dev/null @@ -1,801 +0,0 @@ -/// Pathway name: Ali, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/c92acf2f-3cf5-49b0-bc3c-43b2008f3bb6 -SMILES name combined_probability rules generation probability parent -CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N Ali 1 0 1 -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_1 1.0 bt0027 1 1.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N TP_Ali_2 0.1 bt0332 2 0.1 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N TP_Ali_3 0.08000000000000002 bt0001 3 0.8 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C(=O)[O-])C(=O)[O-])O)N TP_Ali_4 0.05600000000000001 bt0003 4 0.7 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C=O)O)N TP_Ali_5 0.008000000000000002 bt0051 4 0.1 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C(=O)[O-])O)N TP_Ali_6 0.005600000000000001 bt0003 5 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C=O)O)N -CC(C)(CN)C(=O)N TP_Ali_7 0.0 bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N TP_Ali_8 0.0 bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0027,bt0067 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C(=O)[O-])C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C=O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)CC(=O)[O-])O)N -CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N TP_Ali_9 0.0 bt0241 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N TP_Ali_10 0.0 bt0241 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N TP_Ali_11 0.0 bt0241 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N TP_Ali_12 0.0 bt0241 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O TP_Ali_13 0.0 bt0218 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N TP_Ali_14 0.0 bt0002 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_15 0.0 bt0023,bt0001 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_16 0.0 bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -C=O TP_Ali_17 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0001,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C(=O)[O-])C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C=O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,COCCC=O,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CO,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)CC(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)[O-])O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)[O-])C(C)(C)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)O)N,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)[O-])O)N -COCCC=O TP_Ali_18 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C(=O)[O-])C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C=O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)CC(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)[O-])O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)[O-])C(C)(C)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)O)N,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_19 0.0 bt0023,bt0023,bt0023,bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CO TP_Ali_20 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C(=O)[O-])C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C=O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N,COCCC=O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)CC(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)[O-])O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)[O-])C(C)(C)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)O)N,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_21 0.0 bt0023 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O TP_Ali_22 0.0 bt0242 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O TP_Ali_23 0.0 bt0242 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_24 0.0 bt0242 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N TP_Ali_25 0.0 bt0242 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_26 0.0 bt0333 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N TP_Ali_27 0.0 bt0333 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N TP_Ali_28 0.0 bt0332 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -N TP_Ali_29 0.0 bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0219,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0219,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063 1 0.0 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-CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O TP_Ali_30 0.0 bt0063 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)N)O)N TP_Ali_31 0.0 bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C(=O)[O-])C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C=O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)CC(=O)[O-])O)N -CC(C)(C=O)C(=O)N TP_Ali_32 0.0 bt0243,bt0063,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243 1 0.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)(CN)C(=O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)CC(=O)[O-])O)N TP_Ali_33 0.0 bt0268 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N -CC(C)(CN)C(=O)[O-] TP_Ali_34 0.0 bt0067,bt0027,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)(CN)C(=O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)[O-])O)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)[O-])C(C)(C)O)O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])(N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)O)N,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)[O-],CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)[O-])O)O)N TP_Ali_35 0.0 bt0241,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)(C(=O)NCC(C)(C)C(=O)N)O)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)[O-])C(C)(C)O)O)N TP_Ali_36 0.0 bt0241,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(=O)NCC(C)(C)C(=O)N)C(C)(C)O)O)N -CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-] TP_Ali_37 0.0 bt0241,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)(C(C)C)O)N)O)C(=O)NCC(C)(C)C(=O)N -CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)[O-] TP_Ali_38 0.0 bt0241,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)(C)O)N)O)C(=O)NCC(C)(C)C(=O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])(N)O TP_Ali_39 0.0 bt0218,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(CCC(C(C)C)C(=O)NCC(C)(C)C(=O)N)(N)O -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])N TP_Ali_40 0.0 bt0002,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N -CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_41 0.0 bt0023,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_42 0.0 bt0023,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_43 0.0 bt0023,bt0027,bt0023,bt0023,bt0023 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_44 0.0 bt0023,bt0027,bt0001 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N -CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_45 0.0 bt0242,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCC(COC)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)O TP_Ali_46 0.0 bt0242,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)C(C(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)O -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)O)N TP_Ali_47 0.0 bt0242,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(C(C(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)O)N -CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O TP_Ali_48 0.0 bt0242,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N)C(C1=CC=C(C(=C1)OCCCOC)OC)O -CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)[O-] TP_Ali_49 0.0 bt0333,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC(C(CC(CC1=CC=C(C(=C1)OCCCOC)OC)C(C)CO)N)O)C(=O)NCC(C)(C)C(=O)N -CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_50 0.0 bt0333,bt0027 2 0.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)CO)C(=O)NCC(C)(C)C(=O)N)O)N -/// Pathway name: Ata, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/a2d224f6-614a-4def-a2fd-ac636196a7e1 -SMILES name combined_probability rules generation probability parent -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC Ata 1 0 1 -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC TP_Ata_1 0.2 bt0002 1 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N TP_Ata_2 0.1 bt0318 1 0.1 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N TP_Ata_3 0.1 bt0318 1 0.1 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -COC(=O)[O-] TP_Ata_4 0.1 bt0318 1 0.1 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N TP_Ata_5 0.020000000000000004 bt0318,bt0002 2 0.1 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N TP_Ata_6 0.020000000000000004 bt0318,bt0002 2 0.1 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N TP_Ata_7 0.010000000000000002 bt0318,bt0318 2 0.1 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)N TP_Ata_8 0.0020000000000000005 bt0318,bt0318 3 0.1 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N -CC(C)(C)C(C(=O)[O-])NC(=O)OC TP_Ata_9 0.0 bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0027,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067 1 0.0 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-CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC TP_Ata_10 0.0 bt0067,bt0067,bt0067,bt0067,bt0067 1 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(=O)C(C)(C)C)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)NC(=O)OC TP_Ata_11 0.0 bt0067,bt0067,bt0067,bt0067,bt0067 1 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(=O)C(C)(C)C)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)CC(N(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC TP_Ata_12 0.0 bt0218 1 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CCN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)(CC3=CC=CC=C3)O)NC(=O)OC TP_Ata_13 0.0 bt0218 1 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)NC(=O)OC TP_Ata_14 0.0 bt0242 1 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC TP_Ata_15 0.0 bt0332 1 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC TP_Ata_16 0.0 bt0332 1 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)NC(=O)OC TP_Ata_17 0.0 bt0243,bt0243,bt0063,bt0243,bt0243,bt0243 1 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(=O)C(C)(C)C)O)NC(=O)OC -CC(C)(C)C(C(=O)N)NC(=O)OC TP_Ata_18 0.0 bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0219,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0219,bt0243,bt0243,bt0243,bt0243 1 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)CC(N(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CCN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)(CC3=CC=CC=C3)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)NC(=O)OC,CC(C)(C)C(C(=O)NC(C(=O)CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)C(C3=CC=CC=C3)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CCC(CC1=CC=CC=C1)(NC(=O)C(C(C)(C)C)NC(=O)OC)O)CC2=CC=C(C=C2)C3=NC=CC=C3)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(C(C3=CC=CC=C3)O)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(=O)C(C)(C)C)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(C(C3=CC=CC=C3)O)NC(=O)C(C(C)(C)C)NC(=O)OC)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)NC(=O)OC TP_Ata_19 0.0 bt0067,bt0067,bt0002,bt0067 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)NC(=O)OC TP_Ata_20 0.0 bt0067,bt0067,bt0002,bt0067,bt0067,bt0067 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)N)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(=O)C(C)(C)C)NC(=O)OC -CC(C)(C)C(C(=O)NC(C(=O)CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)C(C3=CC=CC=C3)O)NC(=O)OC TP_Ata_21 0.0 bt0242,bt0002 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)NC(=O)OC TP_Ata_22 0.0 bt0332,bt0002 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)NC(=O)OC TP_Ata_23 0.0 bt0332,bt0002 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(=O)CC3=CC=CC=C3)NC(=O)OC TP_Ata_24 0.0 bt0243,bt0243,bt0002,bt0063,bt0243,bt0243,bt0243 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)N)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(=O)C(C)(C)C)NC(=O)OC -CC(C)(C)C(C(=O)[O-])N TP_Ata_25 0.0 bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0318,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0027,bt0067,bt0067,bt0067,bt0067,bt0067 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)N,CC(C)(C)C(C(=O)[O-])NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CCC(CC1=CC=CC=C1)(NC(=O)C(C(C)(C)C)NC(=O)OC)O)CC2=CC=C(C=C2)C3=NC=CC=C3)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(C(C3=CC=CC=C3)O)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)CC(N(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CCN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)(CC3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N,CC(C)(C)C(C(=O)N)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)N,CC(C)(C)C(C(=O)NC(C(=O)CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)C(C3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(C(C3=CC=CC=C3)O)NC(=O)C(C(C)(C)C)NC(=O)OC)N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)N TP_Ata_26 0.0 bt0067,bt0067,bt0318,bt0067 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N TP_Ata_27 0.0 bt0218,bt0318 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)CC(N(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CCC(CC1=CC=CC=C1)(NC(=O)C(C(C)(C)C)NC(=O)OC)O)CC2=CC=C(C=C2)C3=NC=CC=C3)N TP_Ata_28 0.0 bt0218,bt0318 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CCN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)(CC3=CC=CC=C3)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(C(C3=CC=CC=C3)O)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N TP_Ata_29 0.0 bt0242,bt0318 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)N)O)NC(=O)OC TP_Ata_30 0.0 bt0332,bt0318 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N TP_Ata_31 0.0 bt0332,bt0318 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(=O)C(C)(C)C)O)NC(=O)OC TP_Ata_32 0.0 bt0063 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -N TP_Ata_33 0.0 bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)NC(=O)OC,CC(C)(C)C(C(=O)[O-])N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CCC(CC1=CC=CC=C1)(NC(=O)C(C(C)(C)C)NC(=O)OC)O)CC2=CC=C(C=C2)C3=NC=CC=C3)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(C(C3=CC=CC=C3)O)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)CC(N(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CCN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)(CC3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)N)O)NC(=O)OC,CC(C)(C)C(C(=O)N)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)N,CC(C)(C)C(C(=O)NC(C(=O)CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)C(C3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)N)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(C(C3=CC=CC=C3)O)NC(=O)C(C(C)(C)C)NC(=O)OC)N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)N TP_Ata_34 0.0 bt0243,bt0243,bt0318,bt0063,bt0243 2 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(=O)CC3=CC=CC=C3)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)N TP_Ata_35 0.0 bt0067,bt0067,bt0318,bt0067 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)CC(N(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N TP_Ata_36 0.0 bt0218,bt0318 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)CC(N(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CCN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)(CC3=CC=CC=C3)O)N TP_Ata_37 0.0 bt0218,bt0318 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CCN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)(CC3=CC=CC=C3)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)N TP_Ata_38 0.0 bt0242,bt0318 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)NC(=O)OC -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N TP_Ata_39 0.0 bt0332,bt0318 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)N)O)NC(=O)OC TP_Ata_40 0.0 bt0332,bt0318 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(=O)C(C)(C)C)O)NC(=O)OC TP_Ata_41 0.0 bt0063 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -CC(C)(C)C(C(=O)N)N TP_Ata_42 0.0 bt0243,bt0243,bt0243,bt0243,bt0318,bt0243,bt0243,bt0219,bt0243,bt0243,bt0243,bt0243,bt0243 2 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)N,CC(C)(C)C(C(=O)N)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)CC(N(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CCN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)(CC3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)N,CC(C)(C)C(C(=O)NC(C(=O)CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)C(C3=CC=CC=C3)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)N -CO TP_Ata_43 0.0 bt0384 2 0.0 COC(=O)[O-] -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)N TP_Ata_44 0.0 bt0067,bt0067,bt0318,bt0002,bt0067 3 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)N)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)N -CC(C)(C)C(C(=O)NC(C(=O)CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)C(C3=CC=CC=C3)O)N TP_Ata_45 0.0 bt0242,bt0318,bt0002 3 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(C(=O)CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)C(C3=CC=CC=C3)O)NC(=O)OC,CC(C)(C)C(C(=O)NC(C(CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C3=CC=CC=C3)O)N -CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)N TP_Ata_46 0.0 bt0332,bt0318,bt0002 3 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)O)N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)N)NC(=O)OC TP_Ata_47 0.0 bt0332,bt0318,bt0002 3 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)NC(=O)OC)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)CO)N)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(=O)C(C)(C)C)NC(=O)OC TP_Ata_48 0.0 bt0063,bt0002 3 0.0 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(=O)C(C)(C)C)O)NC(=O)OC -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)N TP_Ata_49 0.0 bt0067,bt0067,bt0318,bt0002 3 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)N)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)N)O)N -CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(C(C3=CC=CC=C3)O)NC(=O)C(C(C)(C)C)NC(=O)OC)N TP_Ata_50 0.0 bt0242,bt0318,bt0002 3 0.0 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(C(=O)CN(CC1=CC=C(C=C1)C2=NC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)C(C3=CC=CC=C3)O)NC(=O)OC,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(C(C3=CC=CC=C3)O)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N -/// Pathway name: Atv, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/fdcb1e84-45d3-4971-91b2-a008ba98f53c -SMILES name combined_probability rules generation probability parent -C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O Atv 1 0 1 -C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O TP_Atv_1 0.0 bt0021,bt0241 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_2 0.0 bt0241 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O TP_Atv_3 0.0 bt0241 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O TP_Atv_4 0.0 bt0291 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O TP_Atv_5 0.0 bt0029 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl TP_Atv_6 0.0 bt0242 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O TP_Atv_7 0.0 bt0242 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O TP_Atv_8 0.0 bt0044,bt0002 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl TP_Atv_9 0.0 bt0071 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl TP_Atv_10 0.0 bt0071 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl TP_Atv_11 0.0 bt0071 1 0.0 C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -C1=CC(=C(C=C1)C(C(=O)C2CCC(CC2)C3=CC=C(C=C3)Cl)O)C(=O)C=O TP_Atv_12 0.0 bt0427 2 0.25 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O -C1=CC2=C(C=C1)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O TP_Atv_13 0.0 bt0002,bt0241 2 0.2 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O -C1=CC2=C(C=C1)C(C(C(=O)C2=O)(C3(CCC(CC3)C4=CC=C(C=C4)Cl)O)O)O TP_Atv_14 0.0 bt0241,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O -C1=CC2=C(C=C1)C(C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)(C(=O)C2=O)O)O TP_Atv_15 0.0 bt0241,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)C2O -C1=CC=C(C=C1)C2CCC(CC2)C3(C(C4=C(C=CC=C4)C(=O)C3=O)O)O TP_Atv_16 0.0 bt0029,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC=C(C=C1)C2CCC(CC2)C3C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC2=C(C=C1)C(C(C3CCC(C4=CC=C(C=C4)Cl)C(C3)O)(C(=O)C2=O)O)O TP_Atv_17 0.0 bt0242,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(C4=CC=C(C=C4)Cl)C(C3)O)C2O -C1=CC2=C(C=C1)C(C(C3CCC(CC3O)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O TP_Atv_18 0.0 bt0242,bt0021,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3O)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)OC(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C2O)O TP_Atv_19 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)OC(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)C(=O)OC(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C2O)O TP_Atv_20 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O,C1=CC2=C(C=C1)C(=O)OC(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(O)OC(=O)C2=O)O TP_Atv_21 0.0 bt0071 2 0.0 C1=CC2=C(C=C1)C(C(C3CCC(CC3)C4=CC=C(C=C4)Cl)(C(=O)C2=O)O)O -C1=C(C=CC(=C1)Cl)C2CCC(=O)CC2 TP_Atv_22 0.0 bt0427,bt0427,bt0427,bt0427 2 0.25 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(C(C(=O)C2=O)(C3(CCC(CC3)C4=CC=C(C=C4)Cl)O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C2=O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O -C1=CC2=C(C=C1)C(=O)C(=O)C=C2O TP_Atv_23 0.0 bt0427,bt0427,bt0427,bt0427 2 0.25 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)(C4=CC=C(C=C4)Cl)O)O,C1=CC=C(C=C1)C2CCC(CC2)(C3=C(C4=C(C=CC=C4)C(=O)C3=O)O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(C4=CC=C(C=C4)Cl)C(C3)O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)(C4=CC=C(C=C4)Cl)O)O TP_Atv_24 0.0 bt0241,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_25 0.0 bt0291,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC=C(C=C1)C2CCC(CC2)(C3=C(C4=C(C=CC=C4)C(=O)C3=O)O)O TP_Atv_26 0.0 bt0029,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(C4=CC=C(C=C4)Cl)C(C3)O)O TP_Atv_27 0.0 bt0242,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C2=O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_28 0.0 bt0044,bt0241,bt0002 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O,C1=CC2=C(C=C1)C(=O)C(=O)C(C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O -C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_29 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_30 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O TP_Atv_31 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3(CCC(CC3)C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)C2O TP_Atv_32 0.0 bt0291,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC=C(C=C1)C2(CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O)O TP_Atv_33 0.0 bt0029,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)(C4=CC=C(C=C4)Cl)O TP_Atv_34 0.0 bt0242,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)C2=O TP_Atv_35 0.0 bt0044,bt0241,bt0002 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)(C4=CC=C(C=C4)Cl)O)C2O -C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O TP_Atv_36 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O TP_Atv_37 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O TP_Atv_38 0.0 bt0071,bt0241 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3)(C4=CC=C(C=C4)Cl)O,C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC=C(C=C1)C2CCC(CC2)C3C(C4=C(C=CC=C4)C(=O)C3=O)O TP_Atv_39 0.0 bt0029,bt0291 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O,C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(C4=CC=C(C=C4)Cl)C(C3)O)C2O TP_Atv_40 0.0 bt0242,bt0291 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O -C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3O)C4=CC=C(C=C4)Cl)C2O TP_Atv_41 0.0 bt0242,bt0291 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl -C1=CC2=C(C=C1)C(=O)C(=O)OC(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O TP_Atv_42 0.0 bt0071 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)OC(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O TP_Atv_43 0.0 bt0071 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC2=C(C=C1)C(=O)OC(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O TP_Atv_44 0.0 bt0071 2 0.0 C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2O -C1=CC=C(C=C1)C2CCC(C(C2)O)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O TP_Atv_45 0.0 bt0242,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(CC3O)C4=CC=C(C=C4)Cl -C1=CC=C(C=C1)C2CCC(CC2O)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O TP_Atv_46 0.0 bt0242,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(=C2O)C3CCC(C4=CC=C(C=C4)Cl)C(C3)O -C1=CC=C(C=C1)C2CCC(CC2)C3C(=O)C4=C(C=CC=C4)C(=O)C3=O TP_Atv_47 0.0 bt0044,bt0029,bt0002 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)C(C3CCC(CC3)C4=CC=C(C=C4)Cl)C2=O,C1=CC=C(C=C1)C2CCC(CC2)C3C(C4=C(C=CC=C4)C(=O)C3=O)O -C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)OC(=O)C3=O)O TP_Atv_48 0.0 bt0071,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)OC(=O)C(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C(=O)O3)O TP_Atv_49 0.0 bt0071,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)C(=O)OC(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)OC3=O)O TP_Atv_50 0.0 bt0071,bt0029 2 0.0 C1=CC=C(C=C1)C2CCC(CC2)C3=C(C4=C(C=CC=C4)C(=O)C3=O)O,C1=CC2=C(C=C1)C(=O)OC(=O)C(=C2O)C3CCC(CC3)C4=CC=C(C=C4)Cl -/// Pathway name: Clt, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/cbe6ee46-b258-4c5a-a3bf-9d28160550b2 -SMILES name combined_probability rules generation probability parent -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 Clt 1 0 1 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4 TP_Clt_1 0.2 bt0029 1 0.2 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 TP_Clt_2 0.0 bt0012 1 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_3 0.0 bt0353,bt0014,bt0014 1 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 TP_Clt_4 0.0 bt0013 1 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_5 0.0 bt0011 1 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4 TP_Clt_6 0.0 bt0012,bt0029 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_7 0.0 bt0353,bt0029,bt0014,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)O)N4C=CN=C4 TP_Clt_8 0.0 bt0013,bt0029 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_9 0.0 bt0011,bt0029 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 TP_Clt_10 0.0 bt0014,bt0014 2 0.6 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 TP_Clt_11 0.0 bt0012 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_12 0.0 bt0353,bt0014,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 TP_Clt_13 0.0 bt0013,bt0012 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_14 0.0 bt0011,bt0012 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4 TP_Clt_15 0.0 bt0064,bt0064 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_16 0.0 bt0353 2 0.05 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C(=O)[O-])N3C=CN=C3 TP_Clt_17 0.0 bt0351,bt0351 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC(=C3O)O)O)N4C=CN=C4 -C(=O)[O-] TP_Clt_18 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C(=CC=C3O)O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C(=C3)O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C(=CC=C3O)O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=C(C(=C3)O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=C(C(=C3)O)O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=C(C(=C3)O)O)N4C=CN=C4 -C=CC(C(=O)C(=O)[O-])C(C1=CC=CC=C1)(C2=C(C=CC=C2)Cl)N3C=CN=C3 TP_Clt_19 0.0 bt0351 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4 -C=CCC(=O)C(=O)[O-] TP_Clt_20 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_21 0.0 bt0013,bt0353,bt0014,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_22 0.0 bt0011,bt0353,bt0014,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC(=C3O)O)O)N4C=CN=C4 TP_Clt_23 0.0 bt0064,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C(=CC=C3O)O)O)N4C=CN=C4 TP_Clt_24 0.0 bt0064,bt0014 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=C(C=C3)O)N4C=CN=C4 TP_Clt_25 0.0 bt0013 2 0.0 C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_26 0.0 bt0011,bt0013 2 0.0 C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_27 0.0 bt0011 2 0.0 C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C(=C3)O)O)N4C=CN=C4 TP_Clt_28 0.0 bt0014,bt0014,bt0029 3 0.6 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 TP_Clt_29 0.0 bt0012,bt0029 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_30 0.0 bt0353,bt0029,bt0014,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 TP_Clt_31 0.0 bt0013,bt0012,bt0029 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_32 0.0 bt0011,bt0012,bt0029 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC(=CC=C3O)O)N4C=CN=C4 TP_Clt_33 0.0 bt0064,bt0064,bt0029 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_34 0.0 bt0353,bt0029 3 0.05 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)[O-])N3C=CN=C3 TP_Clt_35 0.0 bt0351,bt0029,bt0351 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C(=O)[O-])N3C=CN=C3,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC(=CC(=C3O)O)O)N4C=CN=C4 -C=CC(C(=O)C(=O)[O-])C(C1=CC=CC=C1)(C2=CC=CC=C2)N3C=CN=C3 TP_Clt_36 0.0 bt0351,bt0029 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C=CC(C(=O)C(=O)[O-])C(C1=CC=CC=C1)(C2=C(C=CC=C2)Cl)N3C=CN=C3 -C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_37 0.0 bt0013,bt0353,bt0029,bt0014,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_38 0.0 bt0011,bt0353,bt0029,bt0014,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C(=CC=C3O)O)O)N4C=CN=C4 TP_Clt_39 0.0 bt0064,bt0029,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C(=CC=C3O)O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC(=CC(=C3O)O)O)N4C=CN=C4 TP_Clt_40 0.0 bt0064,bt0029,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC(=C3O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC(=C3O)O)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=CC=C(C=C3)O)N4C=CN=C4 TP_Clt_41 0.0 bt0013,bt0029 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=C(C=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_42 0.0 bt0011,bt0013,bt0029 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)O)N4C=CN=C4,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_43 0.0 bt0011,bt0029 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=C(C=CC=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=CC=CC(=C3O)O)N4C=CN=C4 TP_Clt_44 0.0 bt0353 3 0.05 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C=C(CC(=O)C(=O)[O-])C(C1=CC=CC=C1)(C2=C(C=CC=C2)Cl)N3C=CN=C3 TP_Clt_45 0.0 bt0351 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC=C(C=C1)C(C=CCC(=O)C(=O)[O-])(C2=C(C=CC=C2)Cl)N3C=CN=C3 TP_Clt_46 0.0 bt0351 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=C(C(=C3)O)O)N4C=CN=C4 TP_Clt_47 0.0 bt0013,bt0014,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=C(C=C3)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)O)N4C=CN=C4 TP_Clt_48 0.0 bt0011,bt0014,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=C(C=CC=C3)O)N4C=CN=C4 -C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=C(C=C(C(=C3)O)O)O)N4C=CN=C4 TP_Clt_49 0.0 bt0064,bt0014 3 0.0 C1=CC=C(C=C1)C(C2=CC=C(C(=C2)O)O)(C3=C(C=CC=C3)Cl)N4C=CN=C4,C1=CC=C(C=C1)C(C2=C(C=CC=C2)Cl)(C3=CC(=CC=C3O)O)N4C=CN=C4 -C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=C(C(=C3)O)O)N4C=CN=C4 TP_Clt_50 0.0 bt0014,bt0014 3 0.5 C1=CC(=C(C=C1)Cl)C(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4,C1=CC(=C(C=C1)Cl)C(C2=CC=C(C=C2)O)(C3=CC=CC(=C3)O)N4C=CN=C4 -/// Pathway name: Dap, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/c5df8298-0509-4794-b6a7-11fb3b540587 -SMILES name combined_probability rules generation probability parent -CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl Dap 1 0 1 -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O TP_Dap_1 0.6 bt0023 1 0.6 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_2 0.6 bt0023 1 0.6 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O TP_Dap_3 0.6 bt0023 1 0.6 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CC=O TP_Dap_4 0.6 bt0023 1 0.6 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_5 0.36 bt0023,bt0023 2 0.6 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O TP_Dap_6 0.36 bt0023,bt0023 2 0.6 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C3C(C(C(C(CO)O3)O)O)O TP_Dap_7 0.36 bt0029 2 0.6 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O TP_Dap_8 0.3 bt0001 1 0.3 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CC(=O)[O-] TP_Dap_9 0.3 bt0003 2 0.5 CC=O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(CO)O3)O)O)O TP_Dap_10 0.2 bt0029 1 0.2 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O TP_Dap_11 0.18 bt0023 2 0.2 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O TP_Dap_12 0.18 bt0023 2 0.2 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O TP_Dap_13 0.18 bt0023 2 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O TP_Dap_14 0.15 bt0003 2 0.5 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_15 0.144 bt0029 3 0.4 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(=O)C(C(C(C(CO)O)O)O)O TP_Dap_16 0.144 bt0029 3 0.4 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_17 0.12 bt0029 2 0.2 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(=O)C(C(C(C(CO)O)O)O)O TP_Dap_18 0.12 bt0029 2 0.2 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O TP_Dap_19 0.108 bt0023,bt0023 3 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O TP_Dap_20 0.108 bt0023,bt0023 3 0.0 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C3C(C(C(C(C=O)O3)O)O)O TP_Dap_21 0.108 bt0029 3 0.0 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Dap_22 0.09 bt0003,bt0023 3 0.5 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_23 0.09 bt0003,bt0023 3 0.5 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O TP_Dap_24 0.09 bt0023 3 0.4 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(=O)[O-])O)O TP_Dap_25 0.0675 bt0352 4 0.75 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C=O)O)O TP_Dap_26 0.0675 bt0352 4 0.75 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -C(C(=O)C(=O)[O-])O TP_Dap_27 0.0675 bt0352 4 0.75 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C3C(C(C(C(C(=O)[O-])O3)O)O)O TP_Dap_28 0.0648 bt0003 4 0.6 C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C3C(C(C(C(C=O)O3)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(C=O)O3)O)O)O TP_Dap_29 0.06 bt0029,bt0001 2 0.2 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(CO)O3)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Dap_30 0.054 bt0023,bt0023 4 0.4 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_31 0.054 bt0023,bt0023 4 0.4 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C=O)O)O)O)O TP_Dap_32 0.0432 bt0029 4 0.0 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(=O)C(C(C(C(C=O)O)O)O)O TP_Dap_33 0.0432 bt0029 4 0.0 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(=O)[O-])O)O TP_Dap_34 0.0405 bt0023,bt0352 5 0.6 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(=O)[O-])O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C=O)O)O TP_Dap_35 0.0405 bt0023,bt0352 5 0.6 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C=O)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)C=O)O)O)O)O TP_Dap_36 0.036 bt0029 3 0.2 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(=O)C(C(C(C(C=O)O)O)O)O TP_Dap_37 0.036 bt0029 3 0.2 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(C(=O)[O-])O3)O)O)O TP_Dap_38 0.036 bt0003 3 0.2 CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(C=O)O3)O)O)O -C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_39 0.0324 bt0082 5 0.6 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Dap_40 0.03024 bt0003 5 0.0 C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C=O)O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_41 0.03024 bt0003 5 0.0 C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(=O)C(C(C(C(C=O)O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(=O)[O-])O)O TP_Dap_42 0.02268 bt0352 6 0.4 C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C=O)O)O TP_Dap_43 0.02268 bt0352 6 0.4 C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Dap_44 0.021599999999999998 bt0003 4 0.2 CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)C=O)O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_45 0.021599999999999998 bt0003 4 0.2 CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(=O)C(C(C(C(C=O)O)O)O)O -C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_46 0.018144 bt0082 6 0.4 C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_47 0.018 bt0082 4 0.2 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(=O)[O-])O)O TP_Dap_48 0.0162 bt0352 5 0.2 CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C=O)O)O TP_Dap_49 0.0162 bt0352 5 0.2 CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_50 0.00432 bt0082 5 0.2 CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -/// Pathway name: Das, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/ec157374-e066-408d-a284-697105ccab0f -SMILES name combined_probability rules generation probability parent -CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO Das 1 0 1 -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC=O)C)S2)Cl TP_Das_1 0.2 bt0001 1 0.2 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl TP_Das_2 0.15000000000000002 bt0162 1 0.15000000000000002 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=CC=CC(=C1N)Cl TP_Das_3 0.1 bt0067 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO TP_Das_4 0.1 bt0067 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2 TP_Das_5 0.1 bt0029 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2)Cl TP_Das_6 0.1 bt0063 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl TP_Das_7 0.1 bt0063 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl TP_Das_8 0.1 bt0063 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -C(=O)CO TP_Das_9 0.1 bt0063 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC(=O)[O-])C)S2)Cl TP_Das_10 0.06 bt0003 2 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC=O)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CC=O)S2)Cl TP_Das_11 0.06 bt0063 2 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC=O)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCC=O)CC=O)C)S2)Cl TP_Das_12 0.06 bt0063 2 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC=O)C)S2)Cl -C(=O)C=O TP_Das_13 0.06 bt0063 2 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC=O)C)S2)Cl -C(C(=O)[O-])O TP_Das_14 0.05 bt0003 2 0.5 C(=O)CO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC=O)C)S2=O)Cl TP_Das_15 0.030000000000000006 bt0162,bt0001 2 0.15000000000000002 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC=O)C)S2)Cl,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2=O)Cl TP_Das_16 0.030000000000000006 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2=O)Cl TP_Das_17 0.030000000000000006 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2=O)Cl TP_Das_18 0.030000000000000006 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCNCC3 TP_Das_19 0.03 bt0067 2 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCNCC=O)S2)Cl TP_Das_20 0.03 bt0063 2 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCN)CC=O)C)S2)Cl TP_Das_21 0.03 bt0063 2 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2)Cl -C(=O)C(=O)[O-] TP_Das_22 0.03 bt0003 3 0.3 C(=O)C=O -CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC=O)C)S2 TP_Das_23 0.020000000000000004 bt0029,bt0001 2 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC=O)C)S2)Cl,CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2 -CC1=C(C=CC=C1)N TP_Das_24 0.020000000000000004 bt0029 2 0.2 CC1=CC=CC(=C1N)Cl -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CC=O TP_Das_25 0.020000000000000004 bt0001 2 0.0 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCC=O)S2)Cl TP_Das_26 0.020000000000000004 bt0063,bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)N)S2)Cl TP_Das_27 0.020000000000000004 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -C(C=O)NCCO TP_Das_28 0.020000000000000004 bt0063,bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -C(C=O)N(CC=O)CCO TP_Das_29 0.020000000000000004 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCNCCO)S2)Cl TP_Das_30 0.020000000000000004 bt0063,bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC(=O)[O-])C)S2)Cl TP_Das_31 0.020000000000000004 bt0003 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CC=O)CC=O)C)S2)Cl TP_Das_32 0.020000000000000004 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -C(CO)N TP_Das_33 0.020000000000000004 bt0063 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -C(CO)NCC(=O)[O-] TP_Das_34 0.018000000000000006 bt0003 3 0.9 C(C=O)NCCO -C(C=O)N(CCO)CC(=O)[O-] TP_Das_35 0.018000000000000006 bt0003 3 0.9 C(C=O)N(CC=O)CCO -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCC(=O)[O-])CC=O)C)S2)Cl TP_Das_36 0.018 bt0063,bt0003 3 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC(=O)[O-])C)S2)Cl,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCC=O)CC=O)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CC(=O)[O-])S2)Cl TP_Das_37 0.018 bt0063 3 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CC(=O)[O-])C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCC=O)CC(=O)[O-])C)S2)Cl TP_Das_38 0.018 bt0003 3 0.3 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCC=O)CC=O)C)S2)Cl -CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O TP_Das_39 0.015000000000000003 bt0162 2 0.0 CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2 -C(CO)N(CC(=O)[O-])CC(=O)[O-] TP_Das_40 0.012600000000000004 bt0003 4 0.7 C(C=O)N(CCO)CC(=O)[O-] -C(C=O)N(CC=O)CC=O TP_Das_41 0.012 bt0063 3 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CC=O)S2)Cl -C(C=O)NCC=O TP_Das_42 0.012 bt0063,bt0063 3 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CC=O)S2)Cl,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCC=O)CC=O)C)S2)Cl -C(C=O)N TP_Das_43 0.012 bt0063 3 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCC=O)CC=O)C)S2)Cl -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCN(CC3)CCO TP_Das_44 0.010000000000000002 bt0162 2 0.0 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO -CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N(CCNCCO)CC=O TP_Das_45 0.010000000000000002 bt0063 2 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO -CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2 TP_Das_46 0.010000000000000002 bt0063 2 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO -CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2 TP_Das_47 0.010000000000000002 bt0063,bt0029 2 0.1 CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N(CCNCCO)CC=O)C)S2)Cl -CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2 TP_Das_48 0.010000000000000002 bt0063,bt0029 2 0.1 CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2 TP_Das_49 0.010000000000000002 bt0063,bt0029 2 0.1 CC1=C(C=CC=C1)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2,CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCNCC4)C)S2)Cl -CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CCO)CC(=O)[O-])S2)Cl TP_Das_50 0.010000000000000002 bt0003 2 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=CC(=NC(=N3)C)NCCN(CC=O)CCO)S2)Cl -/// Pathway name: Die, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/33175764-b683-4113-9926-9f915d2632b1 -SMILES name combined_probability rules generation probability parent -CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O Die 1 0 1 -CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O TP_Die_1 0.35 bt0030 1 0.35 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC(=O)[O-] TP_Die_2 0.0875 bt0427 2 0.25 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O -CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O TP_Die_3 0.0875 bt0427 2 0.25 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O -CC12CCC3=C4CCC(=O)CC4(CCC3C2CCC1(CC#N)O)O TP_Die_4 0.0 bt0021,bt0241 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O,CC12CCC3=C4CCC(=O)CC4CCC3C2CCC1(CC#N)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2(CCC1(CC#N)O)O TP_Die_5 0.0 bt0241 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)C=C4CCC3(C2CCC1(CC#N)O)O TP_Die_6 0.0 bt0241 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O TP_Die_7 0.0 bt0291 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)CC4CCC3C2CCC1(CC#N)O TP_Die_8 0.0 bt0291 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4C(=CC(=O)CC4O)CCC3C2CCC1(CC#N)O TP_Die_9 0.0 bt0242 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2O TP_Die_10 0.0 bt0242 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CC(C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O)O TP_Die_11 0.0 bt0242 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(C#N)O)O TP_Die_12 0.0 bt0242 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)C=C4CC(C3C2CCC1(CC#N)O)O TP_Die_13 0.0 bt0242 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)C=C4C(CC3C2CCC1(CC#N)O)O TP_Die_14 0.0 bt0242 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2C(CC1(CC#N)O)O TP_Die_15 0.0 bt0242 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCOC(=O)C=C4CCC3C2CCC1(CC#N)O TP_Die_16 0.0 bt0071 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)OC=C4CCC3C2CCC1(CC#N)O TP_Die_17 0.0 bt0071 1 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC12CCC3=C4CCC(=O)CC4(CCC3C2CCC1(CC(=O)[O-])O)O TP_Die_18 0.0 bt0021,bt0030,bt0241 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCC(=O)CC4(CCC3C2CCC1(CC#N)O)O,CC12CCC3=C4CCC(=O)CC4CCC3C2CCC1(CC(=O)[O-])O -CC12CCC3=C4CCC(=O)C=C4CCC3C2(CCC1(CC(=O)[O-])O)O TP_Die_19 0.0 bt0241,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCC(=O)C=C4CCC3C2(CCC1(CC#N)O)O -CC12CCC3=C4CCC(=O)C=C4CCC3(C2CCC1(CC(=O)[O-])O)O TP_Die_20 0.0 bt0241,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCC(=O)C=C4CCC3(C2CCC1(CC#N)O)O -CC12CCC3C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O TP_Die_21 0.0 bt0291,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O -CC12CCC3=C4CCC(=O)CC4CCC3C2CCC1(CC(=O)[O-])O TP_Die_22 0.0 bt0291,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCC(=O)CC4CCC3C2CCC1(CC#N)O -CC12CCC3=C4CCC(=O)C=C4C(CC3C2CCC1(CC(=O)[O-])O)O TP_Die_23 0.0 bt0242,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCC(=O)C=C4C(CC3C2CCC1(CC#N)O)O -CC12CC(C3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O)O TP_Die_24 0.0 bt0242,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CC(C3=C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O)O -CC12CCC3=C4C(=CC(=O)CC4O)CCC3C2CCC1(CC(=O)[O-])O TP_Die_25 0.0 bt0242,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4C(=CC(=O)CC4O)CCC3C2CCC1(CC#N)O -CC12C(CCC1(CC(=O)[O-])O)C3CCC4=CC(=O)CCC4=C3CC2O TP_Die_26 0.0 bt0242,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12C(CCC1(CC#N)O)C3CCC4=CC(=O)CCC4=C3CC2O -CC12CCC3=C4CCC(=O)C=C4CC(C3C2CCC1(CC(=O)[O-])O)O TP_Die_27 0.0 bt0242,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCC(=O)C=C4CC(C3C2CCC1(CC#N)O)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2C(CC1(CC(=O)[O-])O)O TP_Die_28 0.0 bt0242,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCC(=O)C=C4CCC3C2C(CC1(CC#N)O)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(C(=O)[O-])O)O TP_Die_29 0.0 bt0242,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(C(C#N)O)O -CC12CCC3=C4CCOC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O TP_Die_30 0.0 bt0071,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCOC(=O)C=C4CCC3C2CCC1(CC#N)O -CC12CCC3=C4CCC(=O)OC=C4CCC3C2CCC1(CC(=O)[O-])O TP_Die_31 0.0 bt0071,bt0030 2 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O,CC12CCC3=C4CCC(=O)OC=C4CCC3C2CCC1(CC#N)O -CC(=O)CCC1=C2CCC3(C)C(CCC3(CC#N)O)C2CCC1=O TP_Die_32 0.0 bt0427 2 0.25 CC12CCC3=C4CCC(=O)CC4(CCC3C2CCC1(CC#N)O)O -CC12CCC3=C4CCC(=O)CC4(CCC3(C2CCC1(CC#N)O)O)O TP_Die_33 0.0 bt0241,bt0021 2 0.0 CC12CCC3=C4CCC(=O)CC4(CCC3C2CCC1(CC#N)O)O,CC12CCC3=C4CCC(=O)C=C4CCC3(C2CCC1(CC#N)O)O -CC12CCC3=C4CCC(=O)CC4(CCC3C2(CCC1(CC#N)O)O)O TP_Die_34 0.0 bt0241,bt0021 2 0.0 CC12CCC3=C4CCC(=O)CC4(CCC3C2CCC1(CC#N)O)O,CC12CCC3=C4CCC(=O)C=C4CCC3C2(CCC1(CC#N)O)O -CC12CCC3C(CCC4(CC(=O)CCC34)O)C2CCC1(CC#N)O TP_Die_35 0.0 bt0291,bt0021 2 0.0 CC12CCC3=C4CCC(=O)CC4(CCC3C2CCC1(CC#N)O)O,CC12CCC3C4CCC(=O)C=C4CCC3C2CCC1(CC#N)O -CC12CCC3=C4CCC(=O)CC4(CCC3C2CCC1=O)O TP_Die_36 0.0 bt0021,bt0427,bt0241 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4CCC(=O)CC4(CCC3C2CCC1(CC(=O)[O-])O)O,CC12CCC3=C4CCC(=O)CC4CCC3C2CCC1=O -CC12CCC3=C4CCC(=O)C=C4CCC3C2(CCC1=O)O TP_Die_37 0.0 bt0241,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4CCC(=O)C=C4CCC3C2(CCC1(CC(=O)[O-])O)O -CC12CCC3=C4CCC(=O)C=C4CCC3(C2CCC1=O)O TP_Die_38 0.0 bt0241,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4CCC(=O)C=C4CCC3(C2CCC1(CC(=O)[O-])O)O -CC12CCC3=C4CCC(=O)CC4CCC3C2CCC1=O TP_Die_39 0.0 bt0291,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4CCC(=O)CC4CCC3C2CCC1(CC(=O)[O-])O -CC12CCC3C4CCC(=O)C=C4CCC3C2CCC1=O TP_Die_40 0.0 bt0291,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O -CC12CCC3=C4CCC(=O)C=C4CC(C3C2CCC1=O)O TP_Die_41 0.0 bt0242,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4CCC(=O)C=C4CC(C3C2CCC1(CC(=O)[O-])O)O -CC12CCC3=C4C(=CC(=O)CC4O)CCC3C2CCC1=O TP_Die_42 0.0 bt0242,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4C(=CC(=O)CC4O)CCC3C2CCC1(CC(=O)[O-])O -CC12CCC3=C4CCC(=O)C=C4C(CC3C2CCC1=O)O TP_Die_43 0.0 bt0242,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4CCC(=O)C=C4C(CC3C2CCC1(CC(=O)[O-])O)O -CC12C(CCC1=O)C3CCC4=CC(=O)CCC4=C3CC2O TP_Die_44 0.0 bt0242,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12C(CCC1(CC(=O)[O-])O)C3CCC4=CC(=O)CCC4=C3CC2O -CC12CC(C3=C4CCC(=O)C=C4CCC3C2CCC1=O)O TP_Die_45 0.0 bt0242,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CC(C3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2C(CC1=O)O TP_Die_46 0.0 bt0242,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4CCC(=O)C=C4CCC3C2C(CC1(CC(=O)[O-])O)O -CC12CCC3=C4CCC(=O)C=C4CCC3C2CCOC1=O TP_Die_47 0.0 bt0071 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O -CC12CCC3=C4CCC(=O)OC=C4CCC3C2CCC1=O TP_Die_48 0.0 bt0071,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4CCC(=O)OC=C4CCC3C2CCC1(CC(=O)[O-])O -CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC(=O)O1 TP_Die_49 0.0 bt0071 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O -CC12CCC3=C4CCOC(=O)C=C4CCC3C2CCC1=O TP_Die_50 0.0 bt0071,bt0427 3 0.0 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O,CC12CCC3=C4CCOC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O -/// Pathway name: Efa, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/ffc70f6e-0ddf-46ef-8429-e11cdebe8b71 -SMILES name combined_probability rules generation probability parent -C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F Efa 1 0 1 -C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F TP_Efa_1 0.35 bt0070 1 0.35 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F)Cl TP_Efa_2 0.0 bt0241 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F TP_Efa_3 0.0 bt0005 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F TP_Efa_4 0.0 bt0029 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl TP_Efa_5 0.0 bt0242 1 0.0 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F)Cl TP_Efa_6 0.0 bt0241,bt0070 2 0.0 C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F)Cl -C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F TP_Efa_7 0.0 bt0291 2 0.0 C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3)C(F)(F)F TP_Efa_8 0.0 bt0029,bt0070 2 0.0 C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl TP_Efa_9 0.0 bt0242,bt0070 2 0.0 C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl -C1=CC2=C(C=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F TP_Efa_10 0.0 bt0029,bt0241 2 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F)Cl,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -C1CC1C=CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F TP_Efa_11 0.0 bt0070 2 0.35 C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -C1CC1(C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F)O TP_Efa_12 0.0 bt0241 2 0.0 C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -C1CC1C#CC2(C3=CC=C(C(=C3NC(=O)O2)O)O)C(F)(F)F TP_Efa_13 0.0 bt0029,bt0005 2 0.0 C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -C(#CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3CC3O TP_Efa_14 0.0 bt0242 2 0.0 C1CC1C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -C1CC1C#CC2(C3=C(C(=CC=C3NC(=O)O2)O)O)C(F)(F)F TP_Efa_15 0.0 bt0005 2 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -C1CC1C#CC2(C3=C(C=C(C(=C3)O)O)NC(=O)O2)C(F)(F)F TP_Efa_16 0.0 bt0005 2 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F TP_Efa_17 0.0 bt0242,bt0029 2 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3O)O)C(F)(F)F)Cl TP_Efa_18 0.0 bt0241 2 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F)Cl TP_Efa_19 0.0 bt0002 2 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(CCC3(CC3)O)C(F)(F)F)Cl TP_Efa_20 0.0 bt0291,bt0241 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F)Cl,C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F TP_Efa_21 0.0 bt0029,bt0241,bt0070 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F)Cl,C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3)C(F)(F)F,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(CCC3CC3)C(F)(F)F TP_Efa_22 0.0 bt0029,bt0291 3 0.0 C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3)C(F)(F)F -C1CC1CC(C2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F)O TP_Efa_23 0.0 bt0242 3 0.0 C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(CCC3CC3O)C(F)(F)F)Cl TP_Efa_24 0.0 bt0242,bt0291 3 0.0 C1CC1CCC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl -C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F TP_Efa_25 0.0 bt0242,bt0029,bt0070 3 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C=CC3CC3)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl,C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3(CC3O)O)C(F)(F)F)Cl TP_Efa_26 0.0 bt0241,bt0070 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3O)O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3=O)C(F)(F)F)Cl TP_Efa_27 0.0 bt0002,bt0070 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C=CC3CC3O)C(F)(F)F)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F)Cl -C1CC1(C=CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F)O TP_Efa_28 0.0 bt0241,bt0070 3 0.0 C1CC1C=CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F,C1CC1(C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F)O -C1CC1CCC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F TP_Efa_29 0.0 bt0291 3 0.0 C1CC1C=CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F -C1CC1C=CC2(C3=CC=C(C(=C3NC(=O)O2)O)O)C(F)(F)F TP_Efa_30 0.0 bt0029,bt0070 3 0.0 C1CC1C=CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F,C1CC1C#CC2(C3=CC=C(C(=C3NC(=O)O2)O)O)C(F)(F)F -C(=CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3CC3O TP_Efa_31 0.0 bt0242,bt0070 3 0.0 C1CC1C=CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F,C(#CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3CC3O -C1=C2C(=C(C(=C1)O)O)NC(=O)OC2(C#CC3(CC3)O)C(F)(F)F TP_Efa_32 0.0 bt0029,bt0241 3 0.0 C1CC1(C#CC2(C3=C(C(=C(C(=C3)Cl)O)O)NC(=O)O2)C(F)(F)F)O,C1CC1C#CC2(C3=CC=C(C(=C3NC(=O)O2)O)O)C(F)(F)F -C1=C2C(=C(C(=C1)O)O)NC(=O)OC2(C#CC3CC3O)C(F)(F)F TP_Efa_33 0.0 bt0242,bt0029 3 0.0 C1CC1C#CC2(C3=CC=C(C(=C3NC(=O)O2)O)O)C(F)(F)F,C(#CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3CC3O -C(#CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3(CC3O)O TP_Efa_34 0.0 bt0241 3 0.0 C(#CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3CC3O -C(#CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3CC3=O TP_Efa_35 0.0 bt0002 3 0.0 C(#CC1(C2=C(C(=C(C(=C2)Cl)O)O)NC(=O)O1)C(F)(F)F)C3CC3O -C1CC1C=CC2(C3=C(C(=CC=C3NC(=O)O2)O)O)C(F)(F)F TP_Efa_36 0.0 bt0070 3 0.35 C1CC1C#CC2(C3=C(C(=CC=C3NC(=O)O2)O)O)C(F)(F)F -C1CC1C#CC2(/C(=C(/C=C\C(=O)[O-])\NC(=O)O2)/C(=O)[O-])C(F)(F)F TP_Efa_37 0.0 bt0254 3 0.1 C1CC1C#CC2(C3=C(C(=CC=C3NC(=O)O2)O)O)C(F)(F)F -C1=C2C(=C(C(=C1)O)O)C(C#CC3(CC3)O)(C(F)(F)F)OC(=O)N2 TP_Efa_38 0.0 bt0241 3 0.0 C1CC1C#CC2(C3=C(C(=CC=C3NC(=O)O2)O)O)C(F)(F)F -C1=C2C(=C(C(=C1)O)O)C(C#CC3CC3O)(C(F)(F)F)OC(=O)N2 TP_Efa_39 0.0 bt0242 3 0.0 C1CC1C#CC2(C3=C(C(=CC=C3NC(=O)O2)O)O)C(F)(F)F -C1CC1C=CC2(C3=C(C=C(C(=C3)O)O)NC(=O)O2)C(F)(F)F TP_Efa_40 0.0 bt0070 3 0.35 C1CC1C#CC2(C3=C(C=C(C(=C3)O)O)NC(=O)O2)C(F)(F)F -C1CC1(C#CC2(C3=C(C=C(C(=C3)O)O)NC(=O)O2)C(F)(F)F)O TP_Efa_41 0.0 bt0241 3 0.0 C1CC1C#CC2(C3=C(C=C(C(=C3)O)O)NC(=O)O2)C(F)(F)F -C(#CC1(C2=C(C=C(C(=C2)O)O)NC(=O)O1)C(F)(F)F)C3CC3O TP_Efa_42 0.0 bt0242 3 0.0 C1CC1C#CC2(C3=C(C=C(C(=C3)O)O)NC(=O)O2)C(F)(F)F -C1=CC2=C(C=C1)NC(=O)OC2(C#CC3(CC3O)O)C(F)(F)F TP_Efa_43 0.0 bt0241,bt0029 3 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3O)O)C(F)(F)F)Cl -C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F TP_Efa_44 0.0 bt0002,bt0029 3 0.0 C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3O)C(F)(F)F,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3=O)O)C(F)(F)F)Cl TP_Efa_45 0.0 bt0002,bt0241 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3(CC3O)O)C(F)(F)F)Cl,C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3COC3=O)C(F)(F)F)Cl TP_Efa_46 0.0 bt0071 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F)Cl -C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC(=O)O3)C(F)(F)F)Cl TP_Efa_47 0.0 bt0071 3 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(C#CC3CC3=O)C(F)(F)F)Cl -C1=CC2=C(C=C1)NC(=O)OC2(CCC3(CC3)O)C(F)(F)F TP_Efa_48 0.0 bt0029,bt0291,bt0241 4 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(CCC3(CC3)O)C(F)(F)F)Cl,C1=CC2=C(C=C1)NC(=O)OC2(C=CC3(CC3)O)C(F)(F)F,C1=CC2=C(C=C1)NC(=O)OC2(CCC3CC3)C(F)(F)F -C1=C(C=C2C(=C1)NC(=O)OC2(C(CC3(CC3)O)O)C(F)(F)F)Cl TP_Efa_49 0.0 bt0242,bt0241 4 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(CCC3(CC3)O)C(F)(F)F)Cl,C1CC1CC(C2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F)O -C1=C(C=C2C(=C1)NC(=O)OC2(CC(C3(CC3)O)O)C(F)(F)F)Cl TP_Efa_50 0.0 bt0242 4 0.0 C1=C(C=C2C(=C1)NC(=O)OC2(CCC3(CC3)O)C(F)(F)F)Cl -/// Pathway name: Hyd, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/514bb73b-463d-43d3-b026-fcab4262128a -SMILES name combined_probability rules generation probability parent -C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl Hyd 1 0 1 -C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2 TP_Hyd_1 0.6 bt0144 1 0.6 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN TP_Hyd_2 0.6 bt0144 1 0.6 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -N TP_Hyd_3 0.6 bt0144 1 0.6 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NCN TP_Hyd_4 0.36 bt0144,bt0144 2 0.6 C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2,C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN -C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NCN TP_Hyd_5 0.3 bt0065 2 0.5 C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2 -C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)[O-] TP_Hyd_6 0.3 bt0065 2 0.5 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN -C(N)N TP_Hyd_7 0.3 bt0065 2 0.5 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN -C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)N TP_Hyd_8 0.27 bt0254 3 0.9 C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)[O-] -C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-] TP_Hyd_9 0.21 bt0254 3 0.7 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NCN -C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NCN TP_Hyd_10 0.2 bt0065 1 0.2 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -C1=C2C(=C(C(=C1Cl)O)O)S(=O)(=O)NCN2 TP_Hyd_11 0.18 bt0128 2 0.3 C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2 -C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)[O-] TP_Hyd_12 0.18 bt0065 3 0.5 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NCN -C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-] TP_Hyd_13 0.162 bt0254 4 0.4 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)[O-] -C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)N TP_Hyd_14 0.13999999999999999 bt0254 2 0.7 C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NCN -C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)N TP_Hyd_15 0.12 bt0063 2 0.2 C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2 -C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)N TP_Hyd_16 0.1 bt0029 1 0.1 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=O)N TP_Hyd_17 0.1 bt0063 1 0.1 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -C(=C(/C(=O)[O-])\Cl)/C/1=C(\C(=O)[O-])/S(=O)(=O)NCN1 TP_Hyd_18 0.09 bt0254 3 0.5 C1=C2C(=C(C(=C1Cl)O)O)S(=O)(=O)NCN2 -C1=C(C(=C(C(=C1Cl)O)O)S(=O)(=O)[O-])NCN TP_Hyd_19 0.072 bt0144 3 0.0 C1=C2C(=C(C(=C1Cl)O)O)S(=O)(=O)NCN2 -C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NC=O TP_Hyd_20 0.072 bt0065 3 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)N -C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-] TP_Hyd_21 0.06 bt0029,bt0144 2 0.1 C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2,C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)N -C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)N TP_Hyd_22 0.06 bt0029,bt0144 2 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN,C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)N -C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NC=O TP_Hyd_23 0.06 bt0063 2 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN -C(=O)N TP_Hyd_24 0.06 bt0063,bt0063 2 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN,C(N)N -C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])N TP_Hyd_25 0.06 bt0063 2 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN -C1=C2C(=C(C(=C1)O)O)S(=O)(=O)NCN2 TP_Hyd_26 0.06 bt0128 3 0.1 C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-] -C1=C(C(=CC2=C1NCNS2(=O)=O)O)O TP_Hyd_27 0.06 bt0128 3 1.0 C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-] -C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N TP_Hyd_28 0.048 bt0144 3 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)N -C(=C(/C(=O)[O-])\Cl)/C(=C(\C(=O)[O-])/S(=O)(=O)[O-])/NCN TP_Hyd_29 0.043199999999999995 bt0254 4 0.4 C1=C(C(=C(C(=C1Cl)O)O)S(=O)(=O)[O-])NCN -C(=C(/C(=O)[O-])\S(=O)(=O)NC=O)/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-] TP_Hyd_30 0.043199999999999995 bt0254 4 0.1 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NC=O -C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)[O-] TP_Hyd_31 0.036 bt0029,bt0144,bt0144 3 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NCN,C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-],C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)N -C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NC=O TP_Hyd_32 0.036 bt0063,bt0144 3 0.1 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NCN,C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NC=O -C(N)NS(=O)(=O)C1=C(C(=C(C(=C1O)O)Cl)O)O TP_Hyd_33 0.036 bt0065 3 0.0 C1=C2C(=C(C(=C1Cl)O)O)S(=O)(=O)NCN2 -C1=C(C(=C(C(=C1Cl)O)O)S(=O)(=O)NC=O)N TP_Hyd_34 0.036 bt0063 3 0.2 C1=C2C(=C(C(=C1Cl)O)O)S(=O)(=O)NCN2 -C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)O TP_Hyd_35 0.036 bt0387 3 0.3 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NC=O)N -C1=C(C(=CC(=C1NCN)S(=O)(=O)[O-])O)O TP_Hyd_36 0.036 bt0144 4 0.6 C1=C(C(=CC2=C1NCNS2(=O)=O)O)O -C1=C(C(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)NCN)O)O TP_Hyd_37 0.03 bt0029,bt0065 3 0.1 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NCN,C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-] -C1=C(C(=C(C=C1S(=O)(=O)N)S(=O)(=O)[O-])O)O TP_Hyd_38 0.03 bt0065 3 0.0 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)N -C(N)NS(=O)(=O)/C(=C(/C(=C(\C(=O)[O-])/Cl)/O)\O)/C(=O)[O-] TP_Hyd_39 0.025199999999999997 bt0254 4 0.7 C(N)NS(=O)(=O)C1=C(C(=C(C(=C1O)O)Cl)O)O -C(=O)[O-] TP_Hyd_40 0.024 bt0067 3 0.4 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NC=O -C1=C(C(=C(C(=C1)O)O)S(=O)(=O)[O-])NCN TP_Hyd_41 0.024 bt0144 4 0.1 C1=C2C(=C(C(=C1)O)O)S(=O)(=O)NCN2 -C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C\C(=O)[O-])/S(=O)(=O)N TP_Hyd_42 0.024 bt0254 4 0.0 C1=C(C(=C(C=C1S(=O)(=O)N)S(=O)(=O)[O-])O)O -C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C\C(=O)[O-])/S(=O)(=O)[O-] TP_Hyd_43 0.021 bt0029 4 0.1 C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-] -C1=C(C(=C(C=C1S(=O)(=O)N)S(=O)(=O)NCN)O)O TP_Hyd_44 0.020000000000000004 bt0029,bt0065 2 0.1 C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NCN,C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)N -C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NC=O TP_Hyd_45 0.020000000000000004 bt0063 2 0.1 C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NCN -C(=C/1\C2=C(C(=O)O1)S(=O)(=O)NCN2)/C(=O)[O-] TP_Hyd_46 0.018 bt0181 4 0.2 C(=C(/C(=O)[O-])\Cl)/C/1=C(\C(=O)[O-])/S(=O)(=O)NCN1 -C(=C(/C(=O)[O-])\Cl)/C(=C(\C(=O)[O-])/S(=O)(=O)NC=O)/N TP_Hyd_47 0.018 bt0063,bt0254 4 0.2 C(=C(/C(=O)[O-])\Cl)/C/1=C(\C(=O)[O-])/S(=O)(=O)NCN1,C1=C(C(=C(C(=C1Cl)O)O)S(=O)(=O)NC=O)N -C(=C/C(=O)[O-])/C/1=C(\C(=O)[O-])/S(=O)(=O)NCN1 TP_Hyd_48 0.018 bt0254 4 0.1 C1=C2C(=C(C(=C1)O)O)S(=O)(=O)NCN2 -C(=C\1/C(=C\C(=O)[O-])/S(=O)(=O)NCN1)/C(=O)[O-] TP_Hyd_49 0.018 bt0254 4 0.3 C1=C(C(=CC2=C1NCNS2(=O)=O)O)O -C1=C(C(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])O)O TP_Hyd_50 0.018 bt0065 4 0.0 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)[O-] -/// Pathway name: Met, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/f75ced31-f420-4dc7-bafc-9fc9b9fb8243 -SMILES name combined_probability rules generation probability parent -CN(C)C(=N)N=C(N)N Met 1 0 1 -C=O TP_Met_1 0.6 bt0063 1 0.6 CN(C)C(=N)N=C(N)N -CNC(=N)N=C(N)N TP_Met_2 0.6 bt0063 1 0.6 CN(C)C(=N)N=C(N)N -C(=N)(N)N=C(N)N TP_Met_3 0.18 bt0063 2 0.3 CNC(=N)N=C(N)N -/// Pathway name: Mom, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/40070829-d009-4b96-957c-41e8e93b6661 -SMILES name combined_probability rules generation probability parent -CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C Mom 1 0 1 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl TP_Mom_1 0.6 bt0002 1 0.6 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl TP_Mom_2 0.5 bt0024 1 0.5 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -C1=COC(=C1)C(=O)[O-] TP_Mom_3 0.5 bt0024 1 0.5 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl TP_Mom_4 0.3 bt0024 2 0.5 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl TP_Mom_5 0.2 bt0022 1 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl TP_Mom_6 0.18 bt0022 2 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O TP_Mom_7 0.1 bt0029 1 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O)Cl TP_Mom_8 0.1 bt0029 1 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)O)O)Cl TP_Mom_9 0.1 bt0022,bt0024 2 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)O)Cl TP_Mom_10 0.09 bt0022,bt0024 3 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)Cl TP_Mom_11 0.06 bt0029,bt0002 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5 TP_Mom_12 0.06 bt0029,bt0002 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)O)O)Cl TP_Mom_13 0.05 bt0029,bt0024 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)O)O TP_Mom_14 0.05 bt0029,bt0024 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)O TP_Mom_15 0.03 bt0029,bt0024 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C)O)Cl TP_Mom_16 0.03 bt0029,bt0024 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O TP_Mom_17 0.020000000000000004 bt0029,bt0022 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl TP_Mom_18 0.020000000000000004 bt0001 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5 TP_Mom_19 0.018 bt0029,bt0022 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)Cl TP_Mom_20 0.018 bt0001 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O TP_Mom_21 0.010000000000000002 bt0029,bt0029 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CO)O)O TP_Mom_22 0.010000000000000002 bt0029,bt0022,bt0024 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)O)O,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)O)O)Cl TP_Mom_23 0.010000000000000002 bt0001,bt0024 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)O)Cl TP_Mom_24 0.010000000000000002 bt0003 3 0.5 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CO)O TP_Mom_25 0.009 bt0029,bt0022,bt0024 4 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)O,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)O)Cl TP_Mom_26 0.009 bt0001,bt0024 4 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5 TP_Mom_27 0.008000000000000002 bt0002 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)Cl TP_Mom_28 0.0072 bt0003 4 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C)O)O TP_Mom_29 0.005000000000000001 bt0029,bt0029,bt0024 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)O)O,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])O)O)Cl TP_Mom_30 0.005000000000000001 bt0003 4 0.5 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)O)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)C)O TP_Mom_31 0.004000000000000001 bt0024 4 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C(=O)[O-])O)Cl TP_Mom_32 0.0036 bt0003 5 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O TP_Mom_33 0.0020000000000000005 bt0001,bt0029 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5 TP_Mom_34 0.0018 bt0001,bt0029 4 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1=O)O)Cl TP_Mom_35 0.0012500000000000002 bt0427 5 0.25 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])O)O)Cl -C(=O)C(=O)[O-] TP_Mom_36 0.0012500000000000002 bt0427 5 0.25 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])O)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)O TP_Mom_37 0.0012000000000000003 bt0003 4 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C=O)O)O TP_Mom_38 0.0010000000000000002 bt0001,bt0029,bt0024 4 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CO)O)O,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)[O-])OC(=O)C5=CC=CO5)O)Cl TP_Mom_39 0.0010000000000000002 bt0082 4 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5 TP_Mom_40 0.0009600000000000003 bt0002 5 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)C=O)O TP_Mom_41 0.0009 bt0001,bt0029,bt0024 5 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CO)O,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5 -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1=O)Cl TP_Mom_42 0.0009 bt0427 6 0.25 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C(=O)[O-])O)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)[O-])OC(=O)C5=CC=CO5)Cl TP_Mom_43 0.00072 bt0082 5 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C(=O)[O-])O)O TP_Mom_44 0.0007000000000000001 bt0003 5 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C=O)O)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)C(=O)[O-])O TP_Mom_45 0.00054 bt0003 6 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)C=O)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)[O-])O)O)Cl TP_Mom_46 0.0005000000000000001 bt0082,bt0024 5 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)[O-])OC(=O)C5=CC=CO5)O)Cl -C(=O)(C(=O)[O-])[O-] TP_Mom_47 0.00037500000000000006 bt0003 6 0.3 C(=O)C(=O)[O-] -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)[O-])O)Cl TP_Mom_48 0.00036 bt0082,bt0024 6 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C(=O)[O-])O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)[O-])OC(=O)C5=CC=CO5)Cl -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1=O)O TP_Mom_49 0.00017500000000000003 bt0427 6 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)C(=O)[O-])O)O -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1=O TP_Mom_50 0.00014000000000000001 bt0002 7 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1=O)O -/// Pathway name: Nal, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/1d826fda-4ae3-47f6-8efa-5d775f374975 -SMILES name combined_probability rules generation probability parent -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O Nal 1 0 1 -C=CCN1CCC23C4=C5C=C(C(=C4OC3C(CCC2(C1C5)O)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_1 0.4 bt0014 1 0.4 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_2 0.1 bt0158 1 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_3 0.1 bt0291 1 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O TP_Nal_4 0.1 bt0063 1 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CC=O TP_Nal_5 0.1 bt0063 1 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_6 0.1 bt0063 1 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_7 0.1 bt0063 1 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -C=CC(=O)[O-] TP_Nal_8 0.08000000000000002 bt0003 2 0.8 C=CC=O -C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_9 0.06000000000000001 bt0342 2 0.6000000000000001 C=CCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O -C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_10 0.06 bt0003 2 0.6 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O -CCCN1CCC23C4=C5C=C(C(=C4OC3C(CCC2(C1C5)O)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_11 0.04000000000000001 bt0014 2 0.0 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C(=C(C(=C4)O)O)OC1C52CCN3)O TP_Nal_12 0.04000000000000001 bt0014 2 0.0 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O -C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC TP_Nal_13 0.015000000000000003 bt0427 3 0.25 C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O -CCCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_14 0.010000000000000002 bt0158 2 0.0 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O -CCCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_15 0.010000000000000002 bt0063,bt0291 2 0.1 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O,C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O -CCCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_16 0.010000000000000002 bt0063,bt0291 2 0.1 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O,C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -CCC=O TP_Nal_17 0.010000000000000002 bt0063 2 0.1 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C(=C4C2(CCN3)C1O)O)O)O TP_Nal_18 0.010000000000000002 bt0158 2 0.0 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CCN)C1O4)O)O TP_Nal_19 0.010000000000000002 bt0063,bt0063 2 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O,C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C4=C3C2(CC=O)C1O4)O)N)O TP_Nal_20 0.010000000000000002 bt0063,bt0063 2 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O,C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O -C=CCNC1CC2=CC=C(C(=C2C3(CC=O)C(C(CCC13O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_21 0.010000000000000002 bt0158 2 0.0 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O -C=CCN TP_Nal_22 0.010000000000000002 bt0063,bt0063 2 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O,C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CC=O)C1O4)O)O TP_Nal_23 0.010000000000000002 bt0063,bt0063 2 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O,C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -C=CCNCCC12C3=C4C=C(C(=C3OC2C(CCC1(C(=O)C4)O)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_24 0.010000000000000002 bt0014 2 0.0 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -C=CCNCCC12C3=C(C(=CC=C3CC(=O)C2(CCC(C1O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_25 0.010000000000000002 bt0158 2 0.0 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CCN3)C1O)O TP_Nal_26 0.006000000000000002 bt0063,bt0342 3 0.1 C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O,COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C(=C4C2(CCN3)C1O)O)O)O -C=CCNCCC12C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC(=O)C2(CCC(C1O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_27 0.006000000000000002 bt0063,bt0342 3 0.1 C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O,C=CCNCCC12C3=C(C(=CC=C3CC(=O)C2(CCC(C1O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CC=O)C(C(CCC12O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_28 0.006000000000000002 bt0063,bt0342 3 0.1 C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O,C=CCNC1CC2=CC=C(C(=C2C3(CC=O)C(C(CCC13O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O -CCCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_29 0.006000000000000002 bt0342 3 0.0 CCCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O -CCCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_30 0.006000000000000001 bt0003 3 0.1 CCCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C4=C3C2(CC(=O)[O-])C1O4)O)N)O TP_Nal_31 0.006000000000000001 bt0003 3 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C4=C3C2(CC=O)C1O4)O)N)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CC(=O)[O-])C1O4)O)O TP_Nal_32 0.006000000000000001 bt0003 3 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CC=O)C1O4)O)O -C=CCNC1CC2=CC=C(C(=C2C3(CC(=O)[O-])C(C(CCC13O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_33 0.006 bt0158 3 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O -CCC(=O)[O-] TP_Nal_34 0.005000000000000001 bt0003 3 0.0 CCC=O -N TP_Nal_35 0.005000000000000001 bt0063 3 0.1 C=CCN -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CC(=O)[O-])C(C(CCC12O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_36 0.0036000000000000008 bt0342 4 0.5 C=CCNC1CC2=CC=C(C(=C2C3(CC(=O)[O-])C(C(CCC13O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O -C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2=O)OCCOCCOCCOCCOCCOCCOCCOC TP_Nal_37 0.003000000000000001 bt0002 4 0.2 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC -C=CCNCCC1C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC(=O)C(=O)CCC(C1O)OCCOCCOCCOCCOCCOCCOCCOC TP_Nal_38 0.003000000000000001 bt0063 4 0.2 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CC=O)C(C(CCC1=O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_39 0.003000000000000001 bt0063 4 0.2 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC -COCCOCCOCCOCCOCCOCCOCCOC1CCC(=O)C2C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CCN2)C1O TP_Nal_40 0.003000000000000001 bt0063 4 0.2 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CC(=O)[O-])C(C(CCC1=O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_41 0.0021000000000000003 bt0003 5 0.25 C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CC=O)C(C(CCC1=O)OCCOCCOCCOCCOCCOCCOCCOC)O -CCCN TP_Nal_42 0.0020000000000000005 bt0063 3 0.1 CCCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O -CCCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC TP_Nal_43 0.0015000000000000005 bt0427 4 0.0 CCCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CC=O)C(=O)C(CCC1=O)OCCOCCOCCOCCOCCOCCOCCOC TP_Nal_44 0.0015000000000000005 bt0063 5 0.5 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2=O)OCCOCCOCCOCCOCCOCCOCCOC -COCCOCCOCCOCCOCCOCCOCCOC1CCC(=O)C2C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CCN2)C1=O TP_Nal_45 0.0015000000000000005 bt0063 5 0.5 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2=O)OCCOCCOCCOCCOCCOCCOCCOC -C=CCNCCC1C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC(=O)C(=O)CCC(C1=O)OCCOCCOCCOCCOCCOCCOCCOC TP_Nal_46 0.0015000000000000005 bt0063 5 0.5 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2=O)OCCOCCOCCOCCOCCOCCOCCOC -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CCN)C1O)O TP_Nal_47 0.0012000000000000005 bt0063 4 0.1 C=CCNCCC12C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC(=O)C2(CCC(C1O)OCCOCCOCCOCCOCCOCCOCCOC)O -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CC=O)C1O)O TP_Nal_48 0.0012000000000000005 bt0063 4 0.2 C=CCNCCC12C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC(=O)C2(CCC(C1O)OCCOCCOCCOCCOCCOCCOCCOC)O -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CC(=O)[O-])C(=O)C(CCC1=O)OCCOCCOCCOCCOCCOCCOCCOC TP_Nal_49 0.0010500000000000002 bt0003 6 0.2 C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CC=O)C(=O)C(CCC1=O)OCCOCCOCCOCCOCCOCCOCCOC -CCCNC1CC2=CC=C(C(=C2C3(CC=O)C(C(CCC13O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_50 0.0010000000000000002 bt0158 3 0.0 CCCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O -/// Pathway name: Nal_6_alpha, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/cd953f85-b68e-450e-84f8-b19372be57cd -SMILES name combined_probability rules generation probability parent -C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O Nal_6_alpha 1 0 1 -C=CCN1CCC23C4=C5C=C(C(=C4OC3C(CCC2(C1C5)O)O)O)O TP_Nal_6_alpha_1 0.4 bt0014 1 0.4 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C=CCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)O)O)O)O TP_Nal_6_alpha_2 0.1 bt0158 1 0.1 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)O)O)O TP_Nal_6_alpha_3 0.1 bt0291 1 0.1 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C=CC=O TP_Nal_6_alpha_4 0.1 bt0063 1 0.1 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O TP_Nal_6_alpha_5 0.1 bt0063 1 0.1 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O TP_Nal_6_alpha_6 0.1 bt0063 1 0.1 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C1=C2CC3C4(CCC(C5C4(CCN3)C2=C(C(=C1)O)O5)O)O TP_Nal_6_alpha_7 0.1 bt0063 1 0.1 C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O -C=CC(=O)[O-] TP_Nal_6_alpha_8 0.08000000000000002 bt0003 2 0.8 C=CC=O -C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)O)O TP_Nal_6_alpha_9 0.06000000000000001 bt0342 2 0.6000000000000001 C=CCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)O)O)O)O -C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)O)O3)O TP_Nal_6_alpha_10 0.05 bt0003 2 0.5 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O -CCCN1CCC23C4=C5C=C(C(=C4OC3C(CCC2(C1C5)O)O)O)O TP_Nal_6_alpha_11 0.04000000000000001 bt0014 2 0.0 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)O)O)O -C1CC2(C3CC4=C5C(=C(C(=C4)O)O)OC(C1O)C52CCN3)O TP_Nal_6_alpha_12 0.04000000000000001 bt0014 2 0.0 C1=C2CC3C4(CCC(C5C4(CCN3)C2=C(C(=C1)O)O5)O)O -C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O TP_Nal_6_alpha_13 0.020000000000000004 bt0002 2 0.2 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)O TP_Nal_6_alpha_14 0.015000000000000003 bt0427 3 0.25 C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)O)O -CCCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)O)O)O)O TP_Nal_6_alpha_15 0.010000000000000002 bt0158 2 0.0 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)O)O)O -CCCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O TP_Nal_6_alpha_16 0.010000000000000002 bt0063,bt0291 2 0.1 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)O)O)O,C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O -CCCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O TP_Nal_6_alpha_17 0.010000000000000002 bt0063,bt0291 2 0.1 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)O)O)O,C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -CCC=O TP_Nal_6_alpha_18 0.010000000000000002 bt0063 2 0.1 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)O)O)O -C=CCNCCC12C3=C4C=C(C(=C3OC2C(CCC1(C(=O)C4)O)O)O)O TP_Nal_6_alpha_19 0.010000000000000002 bt0014 2 0.0 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -C=CCNCCC12C3=C(C(=CC=C3CC(=O)C2(CCC(C1O)O)O)O)O TP_Nal_6_alpha_20 0.010000000000000002 bt0158 2 0.0 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -C1=C2CC(=O)C3(CCC(C4C3(CCN)C2=C(C(=C1)O)O4)O)O TP_Nal_6_alpha_21 0.010000000000000002 bt0063,bt0063 2 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O,C1=C2CC3C4(CCC(C5C4(CCN3)C2=C(C(=C1)O)O5)O)O -C1=C2CC(=O)C3(CCC(C4C3(CC=O)C2=C(C(=C1)O)O4)O)O TP_Nal_6_alpha_22 0.010000000000000002 bt0063,bt0063 2 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O,C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O -C=CCN TP_Nal_6_alpha_23 0.010000000000000002 bt0063,bt0063 2 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O,C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O -C=CCNC1CC2=CC=C(C(=C2C3(CC=O)C(C(CCC13O)O)O)O)O TP_Nal_6_alpha_24 0.010000000000000002 bt0158 2 0.0 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O -C1=C2CC(C3(CCC(C4C3(CC=O)C2=C(C(=C1)O)O4)O)O)N TP_Nal_6_alpha_25 0.010000000000000002 bt0063,bt0063 2 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O,C1=C2CC3C4(CCC(C5C4(CCN3)C2=C(C(=C1)O)O5)O)O -C1=C2CC3C4(CCC(C(C4(CCN3)C2=C(C(=C1)O)O)O)O)O TP_Nal_6_alpha_26 0.010000000000000002 bt0158 2 0.0 C1=C2CC3C4(CCC(C5C4(CCN3)C2=C(C(=C1)O)O5)O)O -C=CCNCCC12C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC(=O)C2(CCC(C1O)O)O TP_Nal_6_alpha_27 0.006000000000000002 bt0063,bt0342 3 0.1 C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)O)O,C=CCNCCC12C3=C(C(=CC=C3CC(=O)C2(CCC(C1O)O)O)O)O -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CC=O)C(C(CCC12O)O)O TP_Nal_6_alpha_28 0.006000000000000002 bt0063,bt0342 3 0.1 C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)O)O,C=CCNC1CC2=CC=C(C(=C2C3(CC=O)C(C(CCC13O)O)O)O)O -C(=C/1\CC2C3(CCC(C(C3(CCN2)C1=O)O)O)O)/C=C(\C(=O)[O-])/O TP_Nal_6_alpha_29 0.006000000000000002 bt0063,bt0342 3 0.1 C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)O)O,C1=C2CC3C4(CCC(C(C4(CCN3)C2=C(C(=C1)O)O)O)O)O -CCCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)O)O TP_Nal_6_alpha_30 0.006000000000000002 bt0342 3 0.0 CCCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)O)O)O)O -C1=C2CC(=O)C3(CCC(C4C3(CC(=O)[O-])C2=C(C(=C1)O)O4)O)O TP_Nal_6_alpha_31 0.006000000000000001 bt0003 3 0.1 C1=C2CC(=O)C3(CCC(C4C3(CC=O)C2=C(C(=C1)O)O4)O)O -C=CCNC1CC2=CC=C(C(=C2C3(CC(=O)[O-])C(C(CCC13O)O)O)O)O TP_Nal_6_alpha_32 0.005000000000000001 bt0158 3 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)O)O3)O -CCCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)O)O3)O TP_Nal_6_alpha_33 0.005000000000000001 bt0291,bt0003 3 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)O)O3)O,CCCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)O)O3)O -C1=C2CC(C3(CCC(C4C3(CC(=O)[O-])C2=C(C(=C1)O)O4)O)O)N TP_Nal_6_alpha_34 0.005000000000000001 bt0063,bt0003 3 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)O)O3)O,C1=C2CC(C3(CCC(C4C3(CC=O)C2=C(C(=C1)O)O4)O)O)N -CCC(=O)[O-] TP_Nal_6_alpha_35 0.005000000000000001 bt0003 3 0.0 CCC=O -N TP_Nal_6_alpha_36 0.005000000000000001 bt0063 3 0.1 C=CCN -C1=C2CC(=O)C3(CCC(=O)C4C3(CC=O)C2=C(C(=C1)O)O4)O TP_Nal_6_alpha_37 0.004000000000000001 bt0063 3 0.2 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O -C1=C2CC(=O)C3(CCC(=O)C4C3(CCN)C2=C(C(=C1)O)O4)O TP_Nal_6_alpha_38 0.004000000000000001 bt0063 3 0.2 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O -C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(=O)C2O TP_Nal_6_alpha_39 0.003000000000000001 bt0002 4 0.2 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)O -C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2=O)O TP_Nal_6_alpha_40 0.003000000000000001 bt0002 4 0.2 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)O -C=CCNCCC1C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC(=O)C(=O)CCC(C1O)O TP_Nal_6_alpha_41 0.003000000000000001 bt0063 4 0.2 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)O -C(=C/1\CC2C(=O)CCC(C(C(CCN2)C1=O)O)O)/C=C(\C(=O)[O-])/O TP_Nal_6_alpha_42 0.003000000000000001 bt0063 4 0.2 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)O -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CC=O)C(C(CCC1=O)O)O TP_Nal_6_alpha_43 0.003000000000000001 bt0063 4 0.2 C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)O -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CC(=O)[O-])C(C(CCC12O)O)O TP_Nal_6_alpha_44 0.003000000000000001 bt0342 4 0.4 C=CCNC1CC2=CC=C(C(=C2C3(CC(=O)[O-])C(C(CCC13O)O)O)O)O -C1=C2CC(=O)C3(CCC(=O)C4C3(CC(=O)[O-])C2=C(C(=C1)O)O4)O TP_Nal_6_alpha_45 0.0024000000000000007 bt0003 4 0.2 C1=C2CC(=O)C3(CCC(=O)C4C3(CC=O)C2=C(C(=C1)O)O4)O -C=CCNCCC12C3=C(C(=CC=C3CC(=O)C2(CCC(=O)C1O)O)O)O TP_Nal_6_alpha_46 0.0020000000000000005 bt0158 3 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O -C=CCNCCC12C3=C4C=C(C(=C3OC2C(=O)CCC1(C(=O)C4)O)O)O TP_Nal_6_alpha_47 0.0020000000000000005 bt0014,bt0002 3 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O,C=CCNCCC12C3=C4C=C(C(=C3OC2C(CCC1(C(=O)C4)O)O)O)O -CCCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O TP_Nal_6_alpha_48 0.0020000000000000005 bt0291,bt0002 3 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(=O)C1O4)O)O,CCCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -CCCN TP_Nal_6_alpha_49 0.0020000000000000005 bt0063 3 0.1 CCCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)O)O)O -C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CC(=O)[O-])C(C(CCC1=O)O)O TP_Nal_6_alpha_50 0.0018000000000000004 bt0003 5 0.6 C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C(CC=O)C(C(CCC1=O)O)O -/// Pathway name: Nil, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/e9f03771-3218-47ab-a1e4-5a225b05f04f -SMILES name combined_probability rules generation probability parent -CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 Nil 1 0 1 -CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-] TP_Nil_1 0.3 bt0067 1 0.3 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N TP_Nil_2 0.3 bt0067 1 0.3 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_3 0.2 bt0013 1 0.2 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O TP_Nil_4 0.09 bt0065 2 0.3 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N -CC1=CN(C=N1)C2=CC(=CC(=C2O)O)C(F)(F)F TP_Nil_5 0.09 bt0065 2 0.3 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N -N TP_Nil_6 0.09 bt0065 2 0.3 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N -CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-] TP_Nil_7 0.075 bt0013 2 0.25 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-] -C1=C(C=C(C=C1C(F)(F)F)N2C=C(CO)N=C2)N TP_Nil_8 0.045000000000000005 bt0036 2 0.15000000000000002 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N -CC1=CN(C=N1)/C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/C(F)(F)F TP_Nil_9 0.045 bt0254 3 0.5 CC1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O -C1=C(C(=C(C=C1N2C=C(CO)N=C2)O)O)C(F)(F)F TP_Nil_10 0.0045000000000000005 bt0065 3 0.0 C1=C(C=C(C=C1C(F)(F)F)N2C=C(CO)N=C2)N -C1=C(C(=C(C=C1C(F)(F)F)O)O)N2C=C(CO)N=C2 TP_Nil_11 0.0045000000000000005 bt0065 3 0.0 C1=C(C=C(C=C1C(F)(F)F)N2C=C(CO)N=C2)N -C1=C(C=C(C=C1C(F)(F)F)N2C=C(C=O)N=C2)N TP_Nil_12 0.0045000000000000005 bt0001 3 0.1 C1=C(C=C(C=C1C(F)(F)F)N2C=C(CO)N=C2)N -C(=C(/C(=O)[O-])\C(F)(F)F)/C(=C\C(=O)[O-])/N1C=C(CO)N=C1 TP_Nil_13 0.0022500000000000003 bt0254 4 0.0 C1=C(C(=C(C=C1N2C=C(CO)N=C2)O)O)C(F)(F)F -C1=C(C=C(C=C1C(F)(F)F)N2C=C(C(=O)[O-])N=C2)N TP_Nil_14 0.00135 bt0003 4 0.3 C1=C(C=C(C=C1C(F)(F)F)N2C=C(C=O)N=C2)N -C1=C(C(=C(C=C1N2C=C(C=O)N=C2)O)O)C(F)(F)F TP_Nil_15 0.0009000000000000002 bt0065 4 0.0 C1=C(C=C(C=C1C(F)(F)F)N2C=C(C=O)N=C2)N -C1=C(C(=C(C=C1C(F)(F)F)O)O)N2C=C(C=O)N=C2 TP_Nil_16 0.0009000000000000002 bt0065 4 0.0 C1=C(C=C(C=C1C(F)(F)F)N2C=C(C=O)N=C2)N -C(=C(/C(=O)[O-])\C(F)(F)F)/C(=C\C(=O)[O-])/N1C=C(C=O)N=C1 TP_Nil_17 0.0004500000000000001 bt0001,bt0254 5 0.2 C(=C(/C(=O)[O-])\C(F)(F)F)/C(=C\C(=O)[O-])/N1C=C(CO)N=C1,C1=C(C(=C(C=C1N2C=C(C=O)N=C2)O)O)C(F)(F)F -C1=C(C(=C(C=C1N2C=C(C(=O)[O-])N=C2)O)O)C(F)(F)F TP_Nil_18 0.00027000000000000006 bt0003 5 0.2 C1=C(C(=C(C=C1N2C=C(C=O)N=C2)O)O)C(F)(F)F -C1=C(C(=C(C=C1C(F)(F)F)O)O)N2C=C(C(=O)[O-])N=C2 TP_Nil_19 0.00027000000000000006 bt0003 5 0.2 C1=C(C(=C(C=C1C(F)(F)F)O)O)N2C=C(C=O)N=C2 -C(=C(/C(=O)[O-])\C(F)(F)F)/C(=C\C(=O)[O-])/N1C=C(C(=O)[O-])N=C1 TP_Nil_20 0.00013500000000000003 bt0254 6 0.2 C1=C(C(=C(C=C1N2C=C(C(=O)[O-])N=C2)O)O)C(F)(F)F -C1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O TP_Nil_21 8.100000000000002e-05 bt0051 6 0.3 C1=C(C(=C(C=C1N2C=C(C(=O)[O-])N=C2)O)O)C(F)(F)F -C1=CN(C=N1)/C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/C(F)(F)F TP_Nil_22 4.050000000000001e-05 bt0254 7 0.0 C1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O -C1=CN(C=N1)C2=CC(=CC(=C2O)O)C(F)(F)F TP_Nil_23 2.7000000000000006e-05 bt0051 6 0.1 C1=C(C(=C(C=C1C(F)(F)F)O)O)N2C=C(C(=O)[O-])N=C2 -CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=C(C(=C3)O)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_24 0.0 bt0005 1 0.0 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=C(C(=C(C)C(=C3)NC4=NC(=CC=N4)C5=CN=CC=C5)O)O TP_Nil_25 0.0 bt0005 1 0.0 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)NC4=CC(=CC(=C4)N5C=C(CO)N=C5)C(F)(F)F TP_Nil_26 0.0 bt0036 1 0.0 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=CC=C(CO)C(=C3)NC4=NC(=CC=N4)C5=CN=CC=C5 TP_Nil_27 0.0 bt0036 1 0.0 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=C(N=CC=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_28 0.0 bt0011 1 0.0 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 -CC1=CC=C(C(=C1NC2=NC(=CC=N2)C3=CN=CC=C3)O)O TP_Nil_29 0.0 bt0055,bt0005 2 0.0 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-],CC1=C(C=CC=C1)NC2=NC(=CC=N2)C3=CN=CC=C3 -CC1=C(C=C(C(=C1)O)O)NC2=NC(=CC=N2)C3=CN=CC=C3 TP_Nil_30 0.0 bt0055,bt0005 2 0.0 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-],CC1=C(C=CC=C1)NC2=NC(=CC=N2)C3=CN=CC=C3 -CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=C(C(=C3)O)O)C(=O)[O-] TP_Nil_31 0.0 bt0005,bt0067 2 0.0 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-],CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=C(C(=C3)O)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=C(C(=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-])O)O TP_Nil_32 0.0 bt0005,bt0067 2 0.0 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-],CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=C(C(=C(C)C(=C3)NC4=NC(=CC=N4)C5=CN=CC=C5)O)O -CC1=C(C=CC=C1)NC2=NC(=CC=N2)C3=CN=CC=C3 TP_Nil_33 0.0 bt0051 2 0.0 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-] -C1=CC(=CN=C1)C2=CC=NC(=N2)NC3=CC(=CC=C3CO)C(=O)[O-] TP_Nil_34 0.0 bt0036,bt0067 2 0.0 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-],CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=CC=C(CO)C(=C3)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=C(N=CC=C3)O)C(=O)[O-] TP_Nil_35 0.0 bt0011,bt0067 2 0.0 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-],CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=C(N=CC=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=C(C(=C(C)C(=C3)NC4=NC=CC(=N4)C5=CC=C(N=C5)O)O)O TP_Nil_36 0.0 bt0005,bt0013 2 0.0 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F,CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=C(C(=C(C)C(=C3)NC4=NC(=CC=N4)C5=CN=CC=C5)O)O -CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(CO)N=C5)C(F)(F)F TP_Nil_37 0.0 bt0036,bt0013 2 0.0 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F,CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)NC4=CC(=CC(=C4)N5C=C(CO)N=C5)C(F)(F)F -CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=CC=C(CO)C(=C3)NC4=NC=CC(=N4)C5=CC=C(N=C5)O TP_Nil_38 0.0 bt0036,bt0013 2 0.0 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F,CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=CC=C(CO)C(=C3)NC4=NC(=CC=N4)C5=CN=CC=C5 -CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3O)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_39 0.0 bt0011,bt0013 2 0.0 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F,CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=C(N=CC=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F -C(=O)(C(F)(F)F)[O-] TP_Nil_40 0.0 bt0351,bt0351,bt0351,bt0351,bt0351 3 0.0 CC1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O,C1=C(C(=C(C=C1N2C=C(CO)N=C2)O)O)C(F)(F)F,C1=C(C(=C(C=C1N2C=C(C=O)N=C2)O)O)C(F)(F)F,C1=C(C(=C(C=C1N2C=C(C(=O)[O-])N=C2)O)O)C(F)(F)F,C1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O -CC1=CN(C=N1)C(=C)CC(=O)C(=O)[O-] TP_Nil_41 0.0 bt0351 3 0.0 CC1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O -CC1=CN(C=CC(C(=O)C(=O)[O-])C(F)(F)F)C=N1 TP_Nil_42 0.0 bt0351 3 0.0 CC1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O -C(=O)[O-] TP_Nil_43 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 3 0.0 CC1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O,C1=C(C(=C(C=C1N2C=C(CO)N=C2)O)O)C(F)(F)F,C1=C(C(=C(C=C1N2C=C(C=O)N=C2)O)O)C(F)(F)F,C1=C(C(=C(C=C1N2C=C(C(=O)[O-])N=C2)O)O)C(F)(F)F,C1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O,CC1=C(C=C(C(=C1)O)O)NC2=NC(=CC=N2)C3=CN=CC=C3,CC1=CN(C=N1)C2=C(C(=C(C(=C2)O)O)C(F)(F)F)O,CC1=C(C=C(C(=C1)O)O)NC2=NC=CC(=N2)C3=CC=C(N=C3)O -CC1=CN(C=N1)C2=C(C(=C(C(=C2)O)O)C(F)(F)F)O TP_Nil_44 0.0 bt0064 3 0.0 CC1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O -CC1=CN(C=N1)C(=O)[O-] TP_Nil_45 0.0 bt0351 3 0.0 CC1=CN(C=N1)C2=CC(=CC(=C2O)O)C(F)(F)F -C=C(CC(=O)C(=O)[O-])C(F)(F)F TP_Nil_46 0.0 bt0351,bt0351,bt0351,bt0351,bt0351 3 0.0 CC1=CN(C=N1)C2=CC(=CC(=C2O)O)C(F)(F)F,C1=C(C(=C(C=C1C(F)(F)F)O)O)N2C=C(CO)N=C2,C1=C(C(=C(C=C1C(F)(F)F)O)O)N2C=C(C=O)N=C2,C1=C(C(=C(C=C1C(F)(F)F)O)O)N2C=C(C(=O)[O-])N=C2,C1=CN(C=N1)C2=CC(=CC(=C2O)O)C(F)(F)F -CC1=CN(C=N1)C2=C(C(=CC(=C2O)C(F)(F)F)O)O TP_Nil_47 0.0 bt0064 3 0.0 CC1=CN(C=N1)C2=CC(=CC(=C2O)O)C(F)(F)F -CC1=CC=C(C(=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)O)O TP_Nil_48 0.0 bt0055,bt0013 3 0.0 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-],CC1=CC=C(C(=C1NC2=NC(=CC=N2)C3=CN=CC=C3)O)O -CC1=C(C=C(C(=C1)O)O)NC2=NC=CC(=N2)C3=CC=C(N=C3)O TP_Nil_49 0.0 bt0055,bt0013 3 0.0 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-],CC1=C(C=C(C(=C1)O)O)NC2=NC(=CC=N2)C3=CN=CC=C3 -CC1=C(C(=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-])O)O TP_Nil_50 0.0 bt0005,bt0013,bt0067 3 0.0 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-],CC1=C(C(=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-])O)O,CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=C(C(=C(C)C(=C3)NC4=NC=CC(=N4)C5=CC=C(N=C5)O)O)O -/// Pathway name: Reg, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/924fae04-477e-435e-af1b-0b42073f5420 -SMILES name combined_probability rules generation probability parent -CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F Reg 1 0 1 -C1=C(C=C(C(=C1)Cl)C(F)(F)F)N TP_Reg_1 0.4 bt0068 1 0.4 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)N TP_Reg_2 0.4 bt0068 1 0.4 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)[O-] TP_Reg_3 0.4 bt0068 1 0.4 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)[O-] TP_Reg_4 0.4 bt0068 1 0.4 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -C1=CC(=CC(=C1)C(F)(F)F)N TP_Reg_5 0.08000000000000002 bt0029 2 0.2 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N -C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl TP_Reg_6 0.08000000000000002 bt0065,bt0065 2 0.2 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N,C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)[O-] -C1=C(C(=CC(=C1C(F)(F)F)Cl)O)O TP_Reg_7 0.08000000000000002 bt0065,bt0065 2 0.2 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N,C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)[O-] -N TP_Reg_8 0.08000000000000002 bt0065 2 0.2 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N -C(=O)(N)[O-] TP_Reg_9 0.08000000000000002 bt0065 2 0.2 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)[O-] -C(=C/C(=O)[O-])/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl TP_Reg_10 0.07200000000000002 bt0254 3 0.9 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl -C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N TP_Reg_11 0.05 bt0243 1 0.05 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -C=O TP_Reg_12 0.05 bt0243 1 0.05 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] TP_Reg_13 0.05 bt0027 2 0.0 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N -CN TP_Reg_14 0.04000000000000001 bt0067 2 0.0 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)N -C1=C(C=C(C(=C1)N)F)OC2=CC=NC(=C2)C(=O)[O-] TP_Reg_15 0.04000000000000001 bt0067 2 0.1 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)N -C1=C(C=C(C(=C1)N)F)OC2=CC=NC(=C2)C(=O)N TP_Reg_16 0.034999999999999996 bt0068 2 0.05 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N -C1=C(C=C(C(=C1)NC(=O)[O-])F)OC2=CC=NC(=C2)C(=O)N TP_Reg_17 0.034999999999999996 bt0068 2 0.0 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N -C1=C(C=C(C(=C1)NC(=O)[O-])F)OC2=CC=NC(=C2)C(=O)[O-] TP_Reg_18 0.034999999999999996 bt0068 3 0.0 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] -C1=CC(=C(C(=C1)C(F)(F)F)O)O TP_Reg_19 0.016000000000000004 bt0065 3 0.2 C1=CC(=CC(=C1)C(F)(F)F)N -C1=C(C=C(C(=C1)O)O)C(F)(F)F TP_Reg_20 0.016000000000000004 bt0065 3 0.2 C1=CC(=CC(=C1)C(F)(F)F)N -C1=C(C(=CC(=C1C(F)(F)F)O)O)O TP_Reg_21 0.008000000000000002 bt0359 3 0.1 C1=C(C(=CC(=C1C(F)(F)F)Cl)O)O -C1=CC(=CC(=C1)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N TP_Reg_22 0.005000000000000001 bt0029 2 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N -C1=CC(=CC(=C1)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] TP_Reg_23 0.005000000000000001 bt0027 3 0.0 C1=CC(=CC(=C1)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N -C1=CC(=CC(=C1)C(F)(F)F)NC(=O)[O-] TP_Reg_24 0.0030000000000000005 bt0068,bt0068 3 0.0 C1=CC(=CC(=C1)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N,C1=CC(=CC(=C1)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] -CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)F TP_Reg_25 0.0 bt0005 1 0.0 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O TP_Reg_26 0.0 bt0005 1 0.0 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC(=C(C(=C3O)O)Cl)C(F)(F)F TP_Reg_27 0.0 bt0005 1 0.0 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC(=CC=C3)C(F)(F)F TP_Reg_28 0.0 bt0029 1 0.0 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -C1=C(C(=C(C(=C1C(F)(F)F)Cl)O)O)N TP_Reg_29 0.0 bt0005,bt0068,bt0318,bt0068 2 0.0 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N,CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC(=C(C(=C3O)O)Cl)C(F)(F)F,C1=C(C(=C(C(=C1C(F)(F)F)Cl)O)O)NC(=O)[O-],C1=C(C=C(C(=C1)NC(=O)NC2=CC(=C(C(=C2O)O)Cl)C(F)(F)F)F)OC3=CC=NC(=C3)C(=O)N -CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)N)O)O TP_Reg_30 0.0 bt0005,bt0068,bt0318 2 0.0 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)N,CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O,CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)[O-])O)O -CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)N)F TP_Reg_31 0.0 bt0005,bt0068,bt0318 2 0.0 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)N,CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)F,CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)NC(=O)[O-])F -C1=C(C(=C(C(=C1C(F)(F)F)Cl)O)O)NC(=O)[O-] TP_Reg_32 0.0 bt0005,bt0068,bt0068 2 0.0 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)[O-],CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC(=C(C(=C3O)O)Cl)C(F)(F)F,C1=C(C=C(C(=C1)NC(=O)NC2=CC(=C(C(=C2O)O)Cl)C(F)(F)F)F)OC3=CC=NC(=C3)C(=O)N -CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)NC(=O)[O-])F TP_Reg_33 0.0 bt0005,bt0068 2 0.0 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)[O-],CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)F -CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)[O-])O)O TP_Reg_34 0.0 bt0005,bt0068 2 0.0 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)[O-],CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O -C1=C(C=C(C(=C1)NC(=O)NC2=CC(=C(C(=C2O)O)Cl)C(F)(F)F)F)OC3=CC=NC(=C3)C(=O)N TP_Reg_35 0.0 bt0005,bt0243 2 0.0 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N,CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC(=C(C(=C3O)O)Cl)C(F)(F)F -C1=C(C(=C(C=C1C(F)(F)F)O)O)N TP_Reg_36 0.0 bt0005,bt0029 3 0.0 C1=CC(=CC(=C1)C(F)(F)F)N,C1=C(C(=C(C(=C1C(F)(F)F)Cl)O)O)N -C1=C(C(=C(C=C1N)O)O)C(F)(F)F TP_Reg_37 0.0 bt0005 3 0.0 C1=CC(=CC(=C1)C(F)(F)F)N -C(=O)(C(F)(F)F)[O-] TP_Reg_38 0.0 bt0351,bt0351,bt0351,bt0351 3 0.0 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl,C1=CC(=C(C(=C1)C(F)(F)F)O)O,C1=C(C(=C(C=C1N)O)O)C(F)(F)F,C1=C(C(=C(C(=C1O)Cl)C(F)(F)F)O)O -C(=O)[O-] TP_Reg_39 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 3 0.0 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl,C1=C(C(=CC(=C1C(F)(F)F)Cl)O)O,C1=CC(=C(C(=C1)C(F)(F)F)O)O,C1=C(C=C(C(=C1)O)O)C(F)(F)F,C1=C(C(=CC(=C1C(F)(F)F)O)O)O,C1=C(C(=C(C=C1N)O)O)C(F)(F)F,C1=C(C(=C(C(=C1)O)O)C(F)(F)F)O -C=C(C(C(=O)C(=O)[O-])C(F)(F)F)Cl TP_Reg_40 0.0 bt0351 3 0.0 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl -C(=CCl)CC(=O)C(=O)[O-] TP_Reg_41 0.0 bt0351 3 0.0 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl -C1=C(C(=C(C(=C1)O)O)C(F)(F)F)O TP_Reg_42 0.0 bt0359,bt0064 3 0.0 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl,C1=CC(=C(C(=C1)C(F)(F)F)O)O -C1=C(C(=C(C(=C1O)Cl)C(F)(F)F)O)O TP_Reg_43 0.0 bt0064 3 0.0 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl -C(/C(=C/C(F)(F)F)/Cl)C(=O)C(=O)[O-] TP_Reg_44 0.0 bt0351 3 0.0 C1=C(C(=CC(=C1C(F)(F)F)Cl)O)O -C(/C(=C/Cl)/C(F)(F)F)C(=O)C(=O)[O-] TP_Reg_45 0.0 bt0351 3 0.0 C1=C(C(=CC(=C1C(F)(F)F)Cl)O)O -C(=C/C(=O)[O-])/C(C(C(=O)[O-])C(F)(F)F)Cl TP_Reg_46 0.0 bt0291 4 0.0 C(=C/C(=O)[O-])/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl -C(CC(=O)[O-])/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl TP_Reg_47 0.0 bt0291 4 0.0 C(=C/C(=O)[O-])/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl -C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/C(F)(F)F TP_Reg_48 0.0 bt0029 4 0.0 C(=C/C(=O)[O-])/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl -C(C(=O)[O-])C(F)(F)F TP_Reg_49 0.0 bt0348,bt0348 4 0.0 C(=C/C(=O)[O-])/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl,C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/C(F)(F)F -C(CC(=O)[O-])C(=O)[O-] TP_Reg_50 0.0 bt0348,bt0348 4 0.0 C(=C/C(=O)[O-])/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl,C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/C(F)(F)F -/// Pathway name: Vor, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/2ce6fb3b-228f-4a41-a918-eb1defd91bac -SMILES name combined_probability rules generation probability parent -C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO Vor 1 0 1 -C(CCCC(=O)[O-])CCC(=O)NO TP_Vor_1 0.7 bt0067 1 0.7 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -C1=CC=C(C=C1)N TP_Vor_2 0.7 bt0067 1 0.7 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -C1=CC(=C(C=C1)O)O TP_Vor_3 0.21 bt0065 2 0.2 C1=CC=C(C=C1)N -N TP_Vor_4 0.21 bt0065 2 0.3 C1=CC=C(C=C1)N -C(CCCC(=O)NO)CCC(=O)N TP_Vor_5 0.2 bt0065 1 0.2 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Vor_6 0.147 bt0254 3 0.7 C1=CC(=C(C=C1)O)O -C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O TP_Vor_7 0.0 bt0242 1 0.0 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O TP_Vor_8 0.0 bt0242 1 0.0 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO -CC(=O)[O-] TP_Vor_9 0.0 bt0337,bt0348,bt0337,bt0337,bt0352,bt0337,bt0337,bt0337,bt0337,bt0352,bt0082,bt0003,bt0352,bt0337,bt0337 2 0.0 C(CCCC(=O)[O-])CCC(=O)NO,C(=C/C(=O)[O-])/C=C\C(=O)[O-],C(CCC(=O)[O-])CC(=O)NO,C(CCC(C(=O)NO)O)CCC(=O)[O-],C=CCC(=O)C(=O)[O-],C(=C/C(=O)[O-])/CCC(=O)[O-],C(CC(C(=O)NO)O)CC(=O)[O-],C(CCC(=O)C(=O)NO)CCC(=O)[O-],C(CCC(=O)[O-])CC(C(C(=O)NO)O)O,CC(CC(=O)C(=O)[O-])O,CC(=O)C(=O)[O-],CC=O,C=CC(C(=O)C(=O)[O-])O,C(CC(=O)[O-])C(CC(=O)[O-])O,C(CCC(=O)[O-])CC(=O)[O-] -C(CCC(=O)[O-])CC(=O)NO TP_Vor_10 0.0 bt0337 2 0.0 C(CCCC(=O)[O-])CCC(=O)NO -C(CCC(C(=O)NO)O)CCC(=O)[O-] TP_Vor_11 0.0 bt0242,bt0067,bt0027 2 0.0 C(CCCC(=O)[O-])CCC(=O)NO,C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O,C(CCC(C(=O)NO)O)CCC(=O)N -C(CCC(C(=O)[O-])O)CCC(=O)NO TP_Vor_12 0.0 bt0242,bt0067,bt0027 2 0.0 C(CCCC(=O)[O-])CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O,C(CCC(C(=O)N)O)CCC(=O)NO -C(CCC(C(=O)NO)O)CCC(=O)N TP_Vor_13 0.0 bt0242,bt0065 2 0.0 C(CCCC(=O)NO)CCC(=O)N,C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O -C(CCC(C(=O)N)O)CCC(=O)NO TP_Vor_14 0.0 bt0242,bt0065 2 0.0 C(CCCC(=O)NO)CCC(=O)N,C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O -C1=CC=C(C=C1)NC(=O)C(=O)CCCCCC(=O)NO TP_Vor_15 0.0 bt0002 2 0.0 C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O -C1=CC=C(C=C1)NC(=O)C(C(CCCCC(=O)NO)O)O TP_Vor_16 0.0 bt0242 2 0.0 C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O -C1=CC=C(C=C1)NC(=O)C(CCCCC(C(=O)NO)O)O TP_Vor_17 0.0 bt0242,bt0242 2 0.0 C1=CC=C(C=C1)NC(=O)C(CCCCCC(=O)NO)O,C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O -C1=CC=C(C=C1)NC(=O)CCCCCC(=O)C(=O)NO TP_Vor_18 0.0 bt0002 2 0.0 C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O -C1=CC=C(C=C1)NC(=O)CCCCC(C(C(=O)NO)O)O TP_Vor_19 0.0 bt0242 2 0.0 C1=CC=C(C=C1)NC(=O)CCCCCC(C(=O)NO)O -C(=O)[O-] TP_Vor_20 0.0 bt0351,bt0351 3 0.0 C1=CC(=C(C=C1)O)O,C1=C(C=C(C(=C1)O)O)O -C=CCC(=O)C(=O)[O-] TP_Vor_21 0.0 bt0351 3 0.0 C1=CC(=C(C=C1)O)O -C1=C(C=C(C(=C1)O)O)O TP_Vor_22 0.0 bt0064 3 0.0 C1=CC(=C(C=C1)O)O -C(CC(=O)[O-])C(=O)NO TP_Vor_23 0.0 bt0337 3 0.0 C(CCC(=O)[O-])CC(=O)NO -C(CC(C(=O)[O-])O)CC(=O)NO TP_Vor_24 0.0 bt0242 3 0.0 C(CCC(=O)[O-])CC(=O)NO -C(CC(C(=O)NO)O)CC(=O)[O-] TP_Vor_25 0.0 bt0242,bt0337 3 0.0 C(CCC(=O)[O-])CC(=O)NO,C(CCC(C(=O)NO)O)CCC(=O)[O-] -C(CCC(=O)C(=O)NO)CCC(=O)[O-] TP_Vor_26 0.0 bt0002,bt0067,bt0027 3 0.0 C(CCC(C(=O)NO)O)CCC(=O)[O-],C1=CC=C(C=C1)NC(=O)CCCCCC(=O)C(=O)NO,C(CCC(=O)C(=O)NO)CCC(=O)N -C(CCC(=O)[O-])CC(C(C(=O)NO)O)O TP_Vor_27 0.0 bt0242,bt0067,bt0027 3 0.0 C(CCC(C(=O)NO)O)CCC(=O)[O-],C1=CC=C(C=C1)NC(=O)CCCCC(C(C(=O)NO)O)O,C(CCC(=O)N)CC(C(C(=O)NO)O)O -C(CCC(C(=O)[O-])O)CC(C(=O)NO)O TP_Vor_28 0.0 bt0242,bt0242,bt0067,bt0027 3 0.0 C(CCC(C(=O)NO)O)CCC(=O)[O-],C(CCC(C(=O)[O-])O)CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(CCCCC(C(=O)NO)O)O,C(CCC(C(=O)NO)O)CC(C(=O)N)O -C(CCC(=O)C(=O)[O-])CCC(=O)NO TP_Vor_29 0.0 bt0002,bt0067,bt0027 3 0.0 C(CCC(C(=O)[O-])O)CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(=O)CCCCCC(=O)NO,C(CCC(=O)C(=O)N)CCC(=O)NO -C(CCC(=O)NO)CC(C(C(=O)[O-])O)O TP_Vor_30 0.0 bt0242,bt0067,bt0027 3 0.0 C(CCC(C(=O)[O-])O)CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(C(CCCCC(=O)NO)O)O,C(CCC(=O)NO)CC(C(C(=O)N)O)O -C(CCC(=O)C(=O)NO)CCC(=O)N TP_Vor_31 0.0 bt0002,bt0065 3 0.0 C(CCC(C(=O)NO)O)CCC(=O)N,C1=CC=C(C=C1)NC(=O)CCCCCC(=O)C(=O)NO -C(CCC(=O)N)CC(C(C(=O)NO)O)O TP_Vor_32 0.0 bt0242,bt0065 3 0.0 C(CCC(C(=O)NO)O)CCC(=O)N,C1=CC=C(C=C1)NC(=O)CCCCC(C(C(=O)NO)O)O -C(CCC(C(=O)NO)O)CC(C(=O)N)O TP_Vor_33 0.0 bt0242,bt0242,bt0065 3 0.0 C(CCC(C(=O)NO)O)CCC(=O)N,C(CCC(C(=O)N)O)CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(CCCCC(C(=O)NO)O)O -C(CCC(=O)C(=O)N)CCC(=O)NO TP_Vor_34 0.0 bt0002,bt0065 3 0.0 C(CCC(C(=O)N)O)CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(=O)CCCCCC(=O)NO -C(CCC(=O)NO)CC(C(C(=O)N)O)O TP_Vor_35 0.0 bt0242,bt0065 3 0.0 C(CCC(C(=O)N)O)CCC(=O)NO,C1=CC=C(C=C1)NC(=O)C(C(CCCCC(=O)NO)O)O -C(=C/C(=O)[O-])/CCC(=O)[O-] TP_Vor_36 0.0 bt0291 4 0.0 C(=C/C(=O)[O-])/C=C\C(=O)[O-] -C(CC(=O)[O-])C(=O)[O-] TP_Vor_37 0.0 bt0348,bt0337,bt0337,bt0291 4 0.0 C(=C/C(=O)[O-])/C=C\C(=O)[O-],C(CC(=O)[O-])C(CC(=O)[O-])O,C(CCC(=O)[O-])CC(=O)[O-],C(=C/C(=O)[O-])/C(=O)[O-] -CC(CC(=O)C(=O)[O-])O TP_Vor_38 0.0 bt0021,bt0291 4 0.1 C=CCC(=O)C(=O)[O-],C=C(CC(=O)C(=O)[O-])O -CC(=O)C(=O)[O-] TP_Vor_39 0.0 bt0352,bt0352,bt0352 4 0.0 C=CCC(=O)C(=O)[O-],CC(CC(=O)C(=O)[O-])O,C=C(CC(=O)C(=O)[O-])O -CC=O TP_Vor_40 0.0 bt0352,bt0352,bt0352 4 0.0 C=CCC(=O)C(=O)[O-],CC(CC(=O)C(=O)[O-])O,C=CC(C(=O)C(=O)[O-])O -C=CCC(=O)[O-] TP_Vor_41 0.0 bt0082 4 0.0 C=CCC(=O)C(=O)[O-] -CCCC(=O)C(=O)[O-] TP_Vor_42 0.0 bt0291 4 0.0 C=CCC(=O)C(=O)[O-] -C(C1CO1)C(=O)C(=O)[O-] TP_Vor_43 0.0 bt0049 4 0.0 C=CCC(=O)C(=O)[O-] -C=CC(C(=O)C(=O)[O-])O TP_Vor_44 0.0 bt0242 4 0.0 C=CCC(=O)C(=O)[O-] -C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/O TP_Vor_45 0.0 bt0254 4 0.5 C1=C(C=C(C(=C1)O)O)O -C=C(CC(=O)C(=O)[O-])O TP_Vor_46 0.0 bt0351 4 0.0 C1=C(C=C(C(=C1)O)O)O -C1=C(C(=CC(=C1O)O)O)O TP_Vor_47 0.0 bt0064 4 0.0 C1=C(C=C(C(=C1)O)O)O -C(CC(=O)[O-])C(CC(=O)[O-])O TP_Vor_48 0.0 bt0021 5 0.1 C(=C/C(=O)[O-])/CCC(=O)[O-] -C(CCC(=O)[O-])CC(=O)[O-] TP_Vor_49 0.0 bt0291 5 0.0 C(=C/C(=O)[O-])/CCC(=O)[O-] -C(=C/C(=O)[O-])/C(=O)[O-] TP_Vor_50 0.0 bt0337 5 0.0 C(=C/C(=O)[O-])/CCC(=O)[O-] diff --git a/File_conversion/Prediction_output_to_mass_list/input/round 2b/enviPath_BBD_SOIL_results.tsv b/File_conversion/Prediction_output_to_mass_list/input/round 2b/enviPath_BBD_SOIL_results.tsv deleted file mode 100644 index 8b3e167..0000000 --- a/File_conversion/Prediction_output_to_mass_list/input/round 2b/enviPath_BBD_SOIL_results.tsv +++ /dev/null @@ -1,1749 +0,0 @@ -/// Pathway name: Abe, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/d092b904-4fe4-45c0-9c99-094817d3a4c6 -SMILES name combined_probability rules generation probability parent -CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F Abe 1 0 1 -CCN1CCNCC1 TP_Abe_1 0.6 bt0063 1 0.6 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CC(=O)C TP_Abe_2 0.6 bt0063 1 0.6 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C TP_Abe_3 0.6 bt0063 1 0.6 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)C TP_Abe_4 0.6 bt0063 1 0.6 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F TP_Abe_5 0.6 bt0063 1 0.6 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O TP_Abe_6 0.6 bt0063 1 0.6 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CC=O TP_Abe_7 0.6 bt0063 1 0.6 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F TP_Abe_8 0.6 bt0063 1 0.6 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] TP_Abe_9 0.42 bt0003 2 0.7 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CCNCCN(CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] TP_Abe_10 0.42 bt0003 2 0.7 CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F -CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)N1 TP_Abe_11 0.36 bt0063 2 0.4 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F -CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)N1 TP_Abe_12 0.36 bt0063 2 0.3 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F -CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC=O TP_Abe_13 0.36 bt0063 2 0.6 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F -CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F TP_Abe_14 0.36 bt0063 2 0.6 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F -CCN(CCN)CC=O TP_Abe_15 0.24 bt0063 2 0.3 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCCNCC=O)C=N4)C TP_Abe_16 0.24 bt0063 2 0.3 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CCNCC=O TP_Abe_17 0.24 bt0063 2 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CCNCCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F TP_Abe_18 0.24 bt0063 2 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCC=O)C=N4)C TP_Abe_19 0.24 bt0063 2 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CCN(CC=O)CC=O TP_Abe_20 0.24 bt0063 2 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CN)C=N4)C TP_Abe_21 0.24 bt0063 2 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -C(=O)C=O TP_Abe_22 0.24 bt0063 2 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CCN(CCN)CC(=O)[O-] TP_Abe_23 0.192 bt0003 3 0.4 CCN(CCN)CC=O -CCNCC(=O)[O-] TP_Abe_24 0.192 bt0003 3 0.4 CCNCC=O -C1CNCCN1 TP_Abe_25 0.18 bt0063,bt0063 2 0.3 CCN1CCNCC1,CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C -CCNCCNCC=O TP_Abe_26 0.18 bt0063,bt0063 2 0.3 CCN1CCNCC1,CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CCN)CC=O)C TP_Abe_27 0.18 bt0063,bt0063 2 0.3 CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C,CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C(=O)[O-])C TP_Abe_28 0.18 bt0003 2 0.3 CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)C -CC(=O)[O-] TP_Abe_29 0.18 bt0003 2 0.3 CC=O -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CC=O)CC=O)C TP_Abe_30 0.18 bt0063 2 0.3 CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F -CCN TP_Abe_31 0.18 bt0063 2 0.3 CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F -CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC(=O)[O-] TP_Abe_32 0.168 bt0063 3 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] -C(=O)C(=O)[O-] TP_Abe_33 0.168 bt0063 3 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] -CCN(CC=O)CC(=O)[O-] TP_Abe_34 0.168 bt0063 3 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCCNCC(=O)[O-])C=N4)C TP_Abe_35 0.168 bt0063 3 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] -CCNCCNCC(=O)[O-] TP_Abe_36 0.162 bt0003 3 0.3 CCNCCNCC=O -CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCCNCC=O)C=N4)N1 TP_Abe_37 0.144 bt0063 3 0.3 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC=O -CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCC=O)C=N4)N1 TP_Abe_38 0.144 bt0063 3 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC=O -CCNCCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F TP_Abe_39 0.144 bt0063 3 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC=O -CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CN)C=N4)N1 TP_Abe_40 0.144 bt0063 3 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC=O -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CC=O)CC(=O)[O-])C TP_Abe_41 0.126 bt0063 3 0.3 CCNCCN(CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] -CCNCCN(CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC(=O)[O-] TP_Abe_42 0.126 bt0063 3 0.3 CCNCCN(CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCC(=O)[O-])C=N4)C TP_Abe_43 0.126 bt0063 3 0.3 CCNCCN(CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CCN)CC(=O)[O-])C TP_Abe_44 0.126 bt0063 3 0.3 CCNCCN(CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] -CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CCN)CC=O)N1 TP_Abe_45 0.108 bt0063,bt0063 3 0.3 CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)N1,CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F -CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CC=O)CC=O)N1 TP_Abe_46 0.108 bt0063 3 0.3 CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F -CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=[N+](C=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5C(C)C)F)[O-] TP_Abe_47 0.1 Eawag-Soil-0013 1 0.1 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=[N+]3[O-])C4=CC5=C(C(=C4)F)N=C(C)N5C(C)C)F TP_Abe_48 0.1 Eawag-Soil-0013 1 0.1 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -C(C=O)N TP_Abe_49 0.096 bt0063,bt0063 3 0.4 CCN(CCN)CC=O,CCNCC=O -C(CNCC=O)N TP_Abe_50 0.096 bt0063 3 0.4 CCN(CCN)CC=O -/// Pathway name: Aca, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/580fdf8a-17d8-4212-b71e-6624ad344af4 -SMILES name combined_probability rules generation probability parent -CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 Aca 1 0 1 -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N TP_Aca_1 0.2 bt0430 1 0.2 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CC#CC(=O)[O-] TP_Aca_2 0.2 bt0430 1 0.2 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -C1=CC(=NC=C1)N TP_Aca_3 0.1 bt0067 1 0.1 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] TP_Aca_4 0.1 bt0067 1 0.1 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1 TP_Aca_5 0.08000000000000002 bt0067 2 0.4 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCCN)N TP_Aca_6 0.04000000000000001 bt0063 2 0.2 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC=O)N)N TP_Aca_7 0.04000000000000001 bt0063 2 0.2 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N -C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])CN TP_Aca_8 0.028000000000000004 bt0067 3 0.3 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCCN)N -C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])N)C=O TP_Aca_9 0.024000000000000004 bt0063,bt0067 3 0.3 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC=O)N)N -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCC=O)N TP_Aca_10 0.016000000000000004 bt0063 3 0.3 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC=O)N)N -N TP_Aca_11 0.016000000000000004 bt0063 3 0.3 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC=O)N)N -C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])C=O TP_Aca_12 0.012000000000000002 bt0063 4 0.4 C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])N)C=O -CC=CC(=O)[O-] TP_Aca_13 0.010000000000000002 bt0070 2 0.05 CC#CC(=O)[O-] -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC(=O)[O-])N)N TP_Aca_14 0.008000000000000002 bt0003 3 0.2 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC=O)N)N -C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N)C(=O)[O-] TP_Aca_15 0.005600000000000001 bt0067 4 0.2 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC(=O)[O-])N)N -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCC(=O)[O-])N TP_Aca_16 0.004000000000000001 bt0063 4 0.2 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC(=O)[O-])N)N -C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(=O)CCC(=O)[O-])N)C(=O)[O-] TP_Aca_17 0.003920000000000001 bt0063 5 0.2 C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N)C(=O)[O-] -C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC=O)N)N TP_Aca_18 0.0024000000000000007 bt0051 4 0.1 C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])N)C=O -C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(=O)CCC=O)N TP_Aca_19 0.0012000000000000003 bt0051,bt0063 5 0.1 C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])C=O,C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC=O)N)N -C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N TP_Aca_20 0.0004800000000000002 bt0003 5 0.0 C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC=O)N)N -C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(=O)CCC(=O)[O-])N TP_Aca_21 0.0002880000000000001 bt0063 6 0.0 C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N -C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)O)N)C=O TP_Aca_22 0.0002400000000000001 bt0013 5 0.1 C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC=O)N)N -C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)O)C=O TP_Aca_23 0.00016800000000000004 bt0063 6 0.1 C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)O)N)C=O -C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N)O TP_Aca_24 4.800000000000002e-05 bt0003 6 0.0 C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)O)N)C=O -C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(=O)CCC(=O)[O-])N)O TP_Aca_25 3.840000000000002e-05 bt0063 7 0.0 C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N)O -CC(=O)[O-] TP_Aca_26 2.6400000000000015e-05 bt0337 7 0.0 C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N)O -C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(C(=O)[O-])N)N)O TP_Aca_27 2.6400000000000015e-05 bt0337 7 0.55 C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N)O -C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(=O)C(=O)[O-])N)O TP_Aca_28 1.5840000000000008e-05 bt0063 8 0.6 C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(C(=O)[O-])N)N)O -C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(=O)[O-])N)O TP_Aca_29 3.1680000000000017e-06 bt0082 9 0.2 C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(=O)C(=O)[O-])N)O -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 TP_Aca_30 0.0 bt0070 1 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O TP_Aca_31 0.0 bt0005 1 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O TP_Aca_32 0.0 bt0005 1 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CC#CC(=O)[N+]1(CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5)[O-] TP_Aca_33 0.0 Eawag-Soil-0012 1 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CN1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 TP_Aca_34 0.0 Eawag-Soil-0019 2 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N -C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N)O)O TP_Aca_35 0.0 bt0005,bt0430 2 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)NC1 TP_Aca_36 0.0 bt0005,bt0430 2 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O -C1=C(C(=NC(=C1)N)O)O TP_Aca_37 0.0 bt0005,bt0067,bt0067,bt0067 2 0.0 C1=CC(=NC=C1)N,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)NC1,C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)NC4=CC=C(C(=N4)O)O)CN -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] TP_Aca_38 0.0 bt0070,bt0067 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC(=C(C=C4)O)O TP_Aca_39 0.0 bt0055 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O TP_Aca_40 0.0 bt0005,bt0067 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O -CC#CC(=O)[N+]1(CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])[O-] TP_Aca_41 0.0 Eawag-Soil-0012,bt0067 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],CC#CC(=O)[N+]1(CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5)[O-] -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=CC=C4 TP_Aca_42 0.0 bt0051 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] -CN1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] TP_Aca_43 0.0 Eawag-Soil-0019,bt0067 3 0.0 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,CN1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC(=C(C=C4)O)O)NC1 TP_Aca_44 0.0 bt0055,bt0430 3 0.0 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC(=C(C=C4)O)O -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O)NC1 TP_Aca_45 0.0 bt0005,bt0067,bt0430 3 0.0 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N)O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O -C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C4CCCN4)N TP_Aca_46 0.0 bt0051,bt0430 3 0.0 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=CC=C4 -C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)NC4=CC=C(C(=N4)O)O)CN TP_Aca_47 0.0 bt0005,bt0063 3 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCCN)N,C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)NC1 -C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCCN)N)O)O TP_Aca_48 0.0 bt0005,bt0063 3 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCCN)N,C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N)O)O -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)C(CCN)O)N TP_Aca_49 0.0 bt0242 3 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCCN)N -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CC(CN)O)N TP_Aca_50 0.0 bt0242 3 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCCN)N -/// Pathway name: Aml, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/43573e2a-c3ba-487e-b819-29bea5159ef5 -SMILES name combined_probability rules generation probability parent -CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN Aml 1 0 1 -CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_1 0.7 bt0024 1 0.7 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC TP_Aml_2 0.7 bt0024 1 0.7 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CO TP_Aml_3 0.7 bt0024 1 0.7 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCO TP_Aml_4 0.7 bt0024 1 0.7 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -C=O TP_Aml_5 0.5599999999999999 bt0001 2 0.8 CO -CC=O TP_Aml_6 0.48999999999999994 bt0001 2 0.7 CCO -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] TP_Aml_7 0.42 bt0024,bt0024 2 0.6 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC -CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_8 0.3 bt0063 1 0.3 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -N TP_Aml_9 0.3 bt0063 1 0.3 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_10 0.21 bt0063,bt0024 2 0.3 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)OC TP_Aml_11 0.21 bt0063,bt0024 2 0.3 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] TP_Aml_12 0.147 bt0024,bt0024 3 0.3 CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)OC -CC(=O)[O-] TP_Aml_13 0.14699999999999996 bt0003 3 0.3 CC=O -CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_14 0.09 bt0003 2 0.3 CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -C(=O)CO TP_Aml_15 0.08819999999999999 bt0023 4 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(C=O)N1)C(=O)[O-])C(=O)[O-] TP_Aml_16 0.08819999999999999 bt0023 4 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(CO)N1)C(=O)[O-])C(=O)[O-] TP_Aml_17 0.08819999999999999 bt0023 4 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] -C(=O)C=O TP_Aml_18 0.08819999999999999 bt0023 4 0.6 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)OC TP_Aml_19 0.063 bt0003,bt0024 3 0.3 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_20 0.063 bt0024 3 0.2 CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -C(C(=O)[O-])O TP_Aml_21 0.06173999999999999 bt0003 5 0.7 C(=O)CO -C(=O)C(=O)[O-] TP_Aml_22 0.06173999999999999 bt0003 5 0.7 C(=O)C=O -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)[O-] TP_Aml_23 0.0441 bt0024,bt0024 4 0.2 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(C(=O)[O-])N1)C(=O)[O-])C(=O)[O-] TP_Aml_24 0.026459999999999994 bt0003 5 0.3 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(C=O)N1)C(=O)[O-])C(=O)[O-] -C(=O)(C(=O)[O-])[O-] TP_Aml_25 0.018521999999999997 bt0003 6 0.3 C(=O)C(=O)[O-] -CCOC(=O)C1=C(COCCN)N(C)C(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_26 0.0 Eawag-Soil-0019 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1=C(COCCN)NC(=C(C(=O)OC)C1(C2=C(C=CC=C2)Cl)O)C TP_Aml_27 0.0 bt0241 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_28 0.0 bt0291 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1=C(COCCN)NC(C)C(C1C2=C(C=CC=C2)Cl)C(=O)OC TP_Aml_29 0.0 bt0291 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)OC)C TP_Aml_30 0.0 bt0029 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)OCCO)C(=O)OC TP_Aml_31 0.0 bt0334 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1=C(COCCN)N(C)C(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_32 0.0 Eawag-Soil-0019,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1=C(COCCN)N(C)C(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CCOC(=O)C1=C(COCCN)NC(=C(C(=O)[O-])C1(C2=C(C=CC=C2)Cl)O)C TP_Aml_33 0.0 bt0241,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1=C(COCCN)NC(=C(C(=O)OC)C1(C2=C(C=CC=C2)Cl)O)C -CCOC(=O)C1C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_34 0.0 bt0291,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CCOC(=O)C1=C(COCCN)NC(C)C(C1C2=C(C=CC=C2)Cl)C(=O)[O-] TP_Aml_35 0.0 bt0291,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1=C(COCCN)NC(C)C(C1C2=C(C=CC=C2)Cl)C(=O)OC -CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)[O-])C TP_Aml_36 0.0 bt0029,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)OC)C -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)OCCO)C(=O)[O-] TP_Aml_37 0.0 bt0334,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)OCCO)C(=O)OC -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1C)C(=O)[O-])C(=O)OC TP_Aml_38 0.0 Eawag-Soil-0019,bt0024 2 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1=C(COCCN)N(C)C(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CC1=C(C(=O)OC)C(C2=C(C=CC=C2)Cl)(C(=C(COCCN)N1)C(=O)[O-])O TP_Aml_39 0.0 bt0241,bt0024 2 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1=C(COCCN)NC(=C(C(=O)OC)C1(C2=C(C=CC=C2)Cl)O)C -CC1C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC TP_Aml_40 0.0 bt0291,bt0024 2 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1=C(COCCN)NC(C)C(C1C2=C(C=CC=C2)Cl)C(=O)OC -CC1=C(C(C2=C(C=CC=C2)Cl)C(C(COCCN)N1)C(=O)[O-])C(=O)OC TP_Aml_41 0.0 bt0291,bt0024 2 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CC1=C(C(C2=CC=CC=C2)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC TP_Aml_42 0.0 bt0029,bt0024 2 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)OC)C -CCOC(=O)C1=C(COCC=O)N(C)C(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_43 0.0 Eawag-Soil-0019,bt0063 2 0.0 CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C,CCOC(=O)C1=C(COCCN)N(C)C(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1C)C(=O)[O-])C(=O)[O-] TP_Aml_44 0.0 Eawag-Soil-0019,bt0024,bt0024 3 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CCOC(=O)C1=C(COCCN)N(C)C(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1C)C(=O)[O-])C(=O)OC -CC1=C(C(=O)[O-])C(C2=C(C=CC=C2)Cl)(C(=C(COCCN)N1)C(=O)[O-])O TP_Aml_45 0.0 bt0241,bt0024,bt0024 3 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CCOC(=O)C1=C(COCCN)NC(=C(C(=O)[O-])C1(C2=C(C=CC=C2)Cl)O)C,CC1=C(C(=O)OC)C(C2=C(C=CC=C2)Cl)(C(=C(COCCN)N1)C(=O)[O-])O -C(C=O)N TP_Aml_46 0.0 bt0023,bt0023,bt0023,bt0001,bt0023,bt0023,bt0023 3 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1C)C(=O)[O-])C(=O)[O-],CC1=C(C(=O)[O-])C(C2=C(C=CC=C2)Cl)(C(=C(COCCN)N1)C(=O)[O-])O,C(CO)N,CC1C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CC1=C(C(C2=C(C=CC=C2)Cl)C(C(COCCN)N1)C(=O)[O-])C(=O)[O-],CC1=C(C(C2=CC=CC=C2)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] -C(CO)N TP_Aml_47 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 3 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1C)C(=O)[O-])C(=O)[O-],CC1=C(C(=O)[O-])C(C2=C(C=CC=C2)Cl)(C(=C(COCCN)N1)C(=O)[O-])O,CC1C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CC1=C(C(C2=C(C=CC=C2)Cl)C(C(COCCN)N1)C(=O)[O-])C(=O)[O-],CC1=C(C(C2=CC=CC=C2)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] -CC1C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] TP_Aml_48 0.0 bt0291,bt0024,bt0024 3 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CCOC(=O)C1=C(COCCN)NC(C)C(C1C2=C(C=CC=C2)Cl)C(=O)[O-],CC1C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC -CC1=C(C(C2=C(C=CC=C2)Cl)C(C(COCCN)N1)C(=O)[O-])C(=O)[O-] TP_Aml_49 0.0 bt0291,bt0024,bt0024 3 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CCOC(=O)C1C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CC1=C(C(C2=C(C=CC=C2)Cl)C(C(COCCN)N1)C(=O)[O-])C(=O)OC -CC1=C(C(C2=CC=CC=C2)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] TP_Aml_50 0.0 bt0029,bt0024,bt0024 3 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)[O-])C,CC1=C(C(C2=CC=CC=C2)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC -/// Pathway name: Atm, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/6b2c31f8-a045-4006-a60e-dec971366986 -SMILES name combined_probability rules generation probability parent -CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 Atm 1 0 1 -C=O TP_Atm_1 0.2 bt0063 1 0.2 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2 TP_Atm_2 0.2 bt0063 1 0.2 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CN TP_Atm_3 0.2 bt0063 1 0.2 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2 TP_Atm_4 0.2 bt0063 1 0.2 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2 TP_Atm_5 0.16000000000000003 bt0003 2 0.8 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2 -N TP_Atm_6 0.13999999999999999 bt0063 2 0.7 CN -CC1=C(C=CC=C1)O TP_Atm_7 0.016000000000000004 bt0023 3 0.0 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2 -C1=CC=C(C=C1)C(=O)CC(=O)[O-] TP_Atm_8 0.016000000000000004 bt0023 3 0.1 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2 -CC1=CC=CC(=C1O)O TP_Atm_9 0.004800000000000001 bt0014 4 0.3 CC1=C(C=CC=C1)O -C1=CC(=C(C=C1)O)CO TP_Atm_10 0.0016000000000000005 bt0036 4 0.1 CC1=C(C=CC=C1)O -C1=CC(=C(C=C1)O)C=O TP_Atm_11 0.0006400000000000003 bt0001 5 0.4 C1=CC(=C(C=C1)O)CO -C1=CC(=C(C=C1)O)C(=O)[O-] TP_Atm_12 0.0006400000000000003 bt0003 6 1.0 C1=CC(=C(C=C1)O)C=O -C1=CC(=C(C=C1)O)O TP_Atm_13 0.00044800000000000016 bt0060 7 0.7 C1=CC(=C(C=C1)O)C(=O)[O-] -C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Atm_14 0.00040320000000000015 bt0254 8 0.9 C1=CC(=C(C=C1)O)O -C1=C(C=C(C(=C1)O)C(=O)[O-])O TP_Atm_15 0.00012800000000000005 bt0064 7 0.2 C1=CC(=C(C=C1)O)C(=O)[O-] -CC1=C(C=CC=C1)OC(CCNC)C2=CC=CC(=C2)O TP_Atm_16 0.0 bt0012 1 0.0 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CNCCC(=O)C1=CC=CC=C1 TP_Atm_17 0.0 bt0023,bt0023,bt0023 1 0.0 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2,CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-],CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO -CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CNC)O TP_Atm_18 0.0 bt0242 1 0.0 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] TP_Atm_19 0.0 bt0270 1 0.0 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO TP_Atm_20 0.0 bt0036 1 0.0 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC(=C2)O TP_Atm_21 0.0 bt0012,bt0063,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2,CC1=C(C=CC=C1)OC(CCNC)C2=CC=CC(=C2)O,CC1=C(C=CC=C1)OC(CCN)C2=CC=CC(=C2)O -C1=CC=C(C=C1)C(=O)CC=O TP_Atm_22 0.0 bt0023,bt0063,bt0023,bt0023,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2,CNCCC(=O)C1=CC=CC=C1,C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-],C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CO,C1=CC=C(C=C1)C(=O)CCN -CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C=O)O TP_Atm_23 0.0 bt0242,bt0063,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CNC)O,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CN)O -C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] TP_Atm_24 0.0 bt0270,bt0063,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2,CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-],C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] -C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CO TP_Atm_25 0.0 bt0036,bt0063,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2,CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO,C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CO -CC1=C(C=CC=C1)OC(CCN)C2=CC=CC(=C2)O TP_Atm_26 0.0 bt0012,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2,CC1=C(C=CC=C1)OC(CCNC)C2=CC=CC(=C2)O -C1=CC=C(C=C1)C(=O)CCN TP_Atm_27 0.0 bt0023,bt0063,bt0023,bt0023 2 0.0 CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2,CNCCC(=O)C1=CC=CC=C1,C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-],C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CO -CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CN)O TP_Atm_28 0.0 bt0242,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CNC)O -C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] TP_Atm_29 0.0 bt0270,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2,CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] -C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CO TP_Atm_30 0.0 bt0036,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2,CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO -CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC(=C2)O TP_Atm_31 0.0 bt0012,bt0003 3 0.0 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2,CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC(=C2)O -CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C(=O)[O-])O TP_Atm_32 0.0 bt0242,bt0003 3 0.0 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C=O)O -C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] TP_Atm_33 0.0 bt0270,bt0003 3 0.0 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2,C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] -C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)CO TP_Atm_34 0.0 bt0036,bt0003 3 0.0 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2,C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CO -CC1=C(C=C(C(=C1)O)O)O TP_Atm_35 0.0 bt0005,bt0014 4 0.0 CC1=C(C=CC=C1)O,CC1=CC(=CC=C1O)O -CC1=C(C(=CC=C1O)O)O TP_Atm_36 0.0 bt0005,bt0064,bt0014 4 0.0 CC1=C(C=CC=C1)O,CC1=CC=CC(=C1O)O,CC1=CC(=CC=C1O)O -CC1=CC=C(C(=C1O)O)O TP_Atm_37 0.0 bt0005 4 0.0 CC1=C(C=CC=C1)O -C1=CC(=C(C=C1)O)CC(CC(=O)[O-])C(=O)[O-] TP_Atm_38 0.0 bt0270,bt0023,bt0023,bt0023,bt0023 4 0.0 CC1=C(C=CC=C1)O,CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-],C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-],C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-],C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] -CC1=CC(=CC=C1O)O TP_Atm_39 0.0 bt0064 4 0.0 CC1=C(C=CC=C1)O -C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O TP_Atm_40 0.0 bt0012,bt0023 4 0.0 C1=CC=C(C=C1)C(=O)CC(=O)[O-],CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC(=C2)O -CC(=O)C1=CC=CC=C1 TP_Atm_41 0.0 bt0051 4 0.0 C1=CC=C(C=C1)C(=O)CC(=O)[O-] -CC(=O)[O-] TP_Atm_42 0.0 bt0337,bt0351,bt0348,bt0337,bt0337,bt0352,bt0352,bt0351 4 0.0 C1=CC=C(C=C1)C(=O)CC(=O)[O-],CC1=CC=CC(=C1O)O,C(=C/C(=O)[O-])/C=C\C(=O)[O-],C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O,C1=CC=C(C=C1)C(CC(=O)[O-])O,C=CC(C)C(=O)C(=O)[O-],C=CCC(=O)C(=O)[O-],CC1=C(C(=CC(=C1)O)O)O -C1=CC=C(C=C1)C(=O)[O-] TP_Atm_43 0.0 bt0337,bt0337 4 0.0 C1=CC=C(C=C1)C(=O)CC(=O)[O-],C1=CC=C(C=C1)C(CC(=O)[O-])O -C1=CC=C(C=C1)C(=O)C(C(=O)[O-])O TP_Atm_44 0.0 bt0242,bt0023 4 0.0 C1=CC=C(C=C1)C(=O)CC(=O)[O-],CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C(=O)[O-])O -C1=CC=C(C=C1)C(CC(=O)[O-])O TP_Atm_45 0.0 Eawag-Soil-0003 4 0.0 C1=CC=C(C=C1)C(=O)CC(=O)[O-] -C=CC(C)C(=O)C(=O)[O-] TP_Atm_46 0.0 bt0351 5 0.0 CC1=CC=CC(=C1O)O -C(=O)[O-] TP_Atm_47 0.0 bt0351,bt0351,bt0351,bt0351,bt0351 5 0.0 CC1=CC=CC(=C1O)O,C1=CC(=C(C=C1)O)O,CC1=C(C=C(C(=C1)O)O)O,CC1=C(C(=CC=C1O)O)O,C1=CC(=C(C(=C1)CO)O)O -C=CCC(=O)C(=O)[O-] TP_Atm_48 0.0 bt0351,bt0351,bt0351 5 0.0 CC1=CC=CC(=C1O)O,C1=CC(=C(C=C1)O)O,C1=CC(=C(C(=C1)CO)O)O -C1=CC(=C(C(=C1)CO)O)O TP_Atm_49 0.0 bt0036,bt0014 5 0.0 CC1=CC=CC(=C1O)O,C1=CC(=C(C=C1)O)CO -CC1=C(C(=CC(=C1)O)O)O TP_Atm_50 0.0 bt0064,bt0014 5 0.0 CC1=CC=CC(=C1O)O,CC1=CC(=CC=C1O)O -/// Pathway name: Bar, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/d7eda3b4-b328-4dde-b3a4-43d235e7fec1 -SMILES name combined_probability rules generation probability parent -CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 Bar 1 0 1 -CCS(=O)(=O)N1CC(CC(=O)N)(C1)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 TP_Bar_1 0.4 Eawag-Soil-0020 1 0.4 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 -CCS(=O)(=O)N1CC(CC(=O)[O-])(C1)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 TP_Bar_2 0.32000000000000006 bt0027 2 0.0 CCS(=O)(=O)N1CC(CC(=O)N)(C1)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 -CCS(=O)(=O)[O-] TP_Bar_3 0.1 bt0144 1 0.1 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3 TP_Bar_4 0.1 bt0144 1 0.1 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)N)CNC4)N=C3 TP_Bar_5 0.06 Eawag-Soil-0020 2 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CNC4)N=C3 TP_Bar_6 0.048 bt0027 3 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)N)CNC4)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(CN)C=O)N=C3 TP_Bar_7 0.024 bt0063 3 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)N)CNC4)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 TP_Bar_8 0.020000000000000004 bt0063 2 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C=O)N=C3 TP_Bar_9 0.019200000000000002 bt0063,bt0027 4 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CNC4)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(CN)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(C=O)C=O)N=C3 TP_Bar_10 0.009600000000000001 bt0063 4 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(CN)C=O)N=C3 -N TP_Bar_11 0.009600000000000001 bt0063 4 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(CN)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C=O)C=O)N=C3 TP_Bar_12 0.007680000000000001 bt0063,bt0027 5 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(C=O)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C(=O)N)O)N=C3 TP_Bar_13 0.006 bt0242 3 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)N)CNC4)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C=O)N=C3 TP_Bar_14 0.004000000000000001 bt0063 3 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C(=O)[O-])O)N=C3 TP_Bar_15 0.0036 bt0027 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C(=O)N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(CN)C(=O)[O-])N=C3 TP_Bar_16 0.0024000000000000002 bt0003 4 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(CN)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 TP_Bar_17 0.0020000000000000005 bt0242 3 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3 TP_Bar_18 0.0019200000000000003 bt0027 5 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(CN)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)N)O)N=C3 TP_Bar_19 0.0012000000000000001 bt0063 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C(=O)N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(C=O)C(=O)[O-])N=C3 TP_Bar_20 0.0009600000000000001 bt0003,bt0063 5 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(C=O)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(CN)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)[O-])O)N=C3 TP_Bar_21 0.00084 bt0027 5 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C=O)C(=O)[O-])N=C3 TP_Bar_22 0.0007680000000000001 bt0003,bt0063 6 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C=O)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C=O)N=C3 TP_Bar_23 0.0005000000000000001 bt0443 4 0.25 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)CN)N=C3 TP_Bar_24 0.00048000000000000007 bt0051 5 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(CN)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C(=O)[O-])N=C3 TP_Bar_25 0.00040000000000000013 bt0003 4 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(C#N)O)N=C3 TP_Bar_26 0.00040000000000000013 bt0063 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])CN)N=C3 TP_Bar_27 0.00038400000000000006 bt0051,bt0027 6 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)CN)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)C=O)N=C3 TP_Bar_28 0.000288 bt0051 6 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(C=O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(C(=O)N)O)N=C3 TP_Bar_29 0.00024000000000000003 bt0063 5 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])C=O)N=C3 TP_Bar_30 0.00023040000000000002 bt0051,bt0027 7 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C=O)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C#N)N=C3 TP_Bar_31 0.00020000000000000006 bt0002 4 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C=O)N=C3 TP_Bar_32 0.00020000000000000006 bt0063 5 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(C(=O)[O-])O)N=C3 TP_Bar_33 0.00016800000000000002 bt0063 6 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)[O-])O)N=C3 -C(C#N)C(C=O)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 TP_Bar_34 0.00012000000000000003 bt0051 5 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C(=O)N)O)C(=O)[O-])N=C3 TP_Bar_35 0.00012000000000000002 bt0003 5 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(C(=O)[O-])C(=O)[O-])N=C3 TP_Bar_36 9.600000000000002e-05 bt0003 6 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)(C=O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C(C#N)O)C(=O)[O-])N=C3 TP_Bar_37 8.000000000000003e-05 bt0003 5 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(C#N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C(=O)[O-])C(=O)[O-])N=C3 TP_Bar_38 7.680000000000002e-05 bt0003 7 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C=O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C(=O)N)N=C3 TP_Bar_39 6.0000000000000015e-05 Eawag-Soil-0020 5 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C#N)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)[O-])N=C3 TP_Bar_40 5.0000000000000016e-05 bt0003 5 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C(=O)[O-])N=C3 TP_Bar_41 4.8000000000000015e-05 bt0027 6 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C(=O)N)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C(=O)N)O)N=C3 TP_Bar_42 4.800000000000001e-05 bt0242,bt0051 6 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)CN)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C(=O)N)O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C(=O)[O-])C(=O)[O-])N=C3 TP_Bar_43 4.000000000000002e-05 bt0003 5 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(=O)C#N)N=C3 TP_Bar_44 4.000000000000002e-05 bt0002,bt0063 5 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(C#N)O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C#N)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C(=O)[O-])O)C(=O)[O-])N=C3 TP_Bar_45 3.6e-05 bt0027 6 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C(=O)N)O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C(C(=O)[O-])O)C(=O)[O-])N=C3 TP_Bar_46 3.3600000000000004e-05 bt0003 7 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(C(=O)[O-])O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)C(=O)[O-])N=C3 TP_Bar_47 2.8800000000000002e-05 bt0003 7 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)N)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C(=O)[O-])O)N=C3 TP_Bar_48 2.8800000000000002e-05 bt0027 7 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C(=O)N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(=O)C(=O)N)N=C3 TP_Bar_49 2.4000000000000007e-05 bt0063 6 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C(=O)N)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C(C(=O)N)O)C(=O)[O-])N=C3 TP_Bar_50 2.4000000000000004e-05 bt0003,bt0063 6 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(C(=O)N)O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C(=O)N)O)C(=O)[O-])N=C3 -/// Pathway name: Bud, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/940aaa01-a396-49a2-b854-b5cb7608de19 -SMILES name combined_probability rules generation probability parent -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C Bud 1 0 1 -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)CO)O1 TP_Bud_1 0.2 bt0002 1 0.2 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O TP_Bud_2 0.2 bt0001 1 0.2 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 TP_Bud_3 0.12 bt0002 2 0.2 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)CO)(C4(C)CC(C31)O)O)O TP_Bud_4 0.1 bt0023 1 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C -CCCC TP_Bud_5 0.1 bt0023 1 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O TP_Bud_6 0.08000000000000002 bt0003 2 0.4 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1 TP_Bud_7 0.04800000000000001 bt0002 3 0.4 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O TP_Bud_8 0.03200000000000001 bt0082 3 0.4 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O -CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)CO)(C4(C)CC(=O)C31)O)O TP_Bud_9 0.03 bt0002 2 0.1 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)CO)(C4(C)CC(C31)O)O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)CO)(C4(C)CC(C31)O)O TP_Bud_10 0.03 bt0002 2 0.3 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)CO)(C4(C)CC(C31)O)O)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(C(=O)CO)O TP_Bud_11 0.024 bt0373 3 0.8 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)CO)(C4(C)CC(C31)O)O -C(C(=O)[O-])O TP_Bud_12 0.024 bt0373 3 0.8 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)CO)(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C4(C)CC(C31)O)O TP_Bud_13 0.024 bt0373 3 0.8 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)CO)(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C=O)(C4(C)CC(C31)O)O)O TP_Bud_14 0.020000000000000004 bt0001 2 0.0 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)CO)(C4(C)CC(C31)O)O)O -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)[O-])O1 TP_Bud_15 0.019200000000000005 bt0082,bt0002 4 0.4 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O -CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C(=O)[O-])(C4(C)CC(C31)O)O)O TP_Bud_16 0.010000000000000002 bt0003 3 0.0 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C=O)(C4(C)CC(C31)O)O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C4(C)CC(=O)C31)O TP_Bud_17 0.009600000000000001 bt0002 4 0.4 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(=O)C4(C)CC(C31)O TP_Bud_18 0.009600000000000001 bt0002 4 0.4 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(=O)C4(C)CC(=O)C31 TP_Bud_19 0.009600000000000001 bt0002,bt0002 5 1.0 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C4(C)CC(=O)C31)O,CC12C=CC(=O)C=C2CCC3C4CC(=O)C(=O)C4(C)CC(C31)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)CO)(C4(C)CC(=O)C31)O TP_Bud_20 0.009 bt0002,bt0002 3 0.3 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)CO)(C4(C)CC(=O)C31)O)O,CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)CO)(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(C(=O)CO)O TP_Bud_21 0.009 bt0373 4 0.3 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)CO)(C4(C)CC(=O)C31)O -CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C=O)(C4(C)CC(=O)C31)O)O TP_Bud_22 0.008000000000000002 bt0002 3 0.0 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C=O)(C4(C)CC(C31)O)O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C=O)(C4(C)CC(C31)O)O TP_Bud_23 0.008000000000000002 bt0002 3 0.2 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C=O)(C4(C)CC(C31)O)O)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(=O)C(=O)CO TP_Bud_24 0.0072 bt0002 4 0.3 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(C(=O)CO)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(C(=O)C=O)O TP_Bud_25 0.006400000000000002 bt0373 4 0.2 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C=O)(C4(C)CC(C31)O)O -C(=O)C(=O)[O-] TP_Bud_26 0.006400000000000002 bt0373 4 0.0 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C=O)(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C(=O)[O-])(C4(C)CC(=O)C31)O)O TP_Bud_27 0.004000000000000001 bt0002,bt0003 4 0.0 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C(=O)[O-])(C4(C)CC(C31)O)O)O,CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C=O)(C4(C)CC(=O)C31)O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C(=O)[O-])(C4(C)CC(C31)O)O TP_Bud_28 0.004000000000000001 bt0002,bt0003 4 0.4 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C(=O)[O-])(C4(C)CC(C31)O)O)O,CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C=O)(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C=O)(C4(C)CC(=O)C31)O TP_Bud_29 0.003200000000000001 bt0002,bt0002 4 0.2 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C=O)(C4(C)CC(=O)C31)O)O,CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C=O)(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(C(=O)C(=O)[O-])O TP_Bud_30 0.003200000000000001 bt0373 5 0.4 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C(=O)[O-])(C4(C)CC(C31)O)O -C(=O)(C(=O)[O-])[O-] TP_Bud_31 0.003200000000000001 bt0373 5 0.3 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C(=O)[O-])(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(C(=O)C=O)O TP_Bud_32 0.003200000000000001 bt0373 5 0.2 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C=O)(C4(C)CC(=O)C31)O -CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)[O-])(C4(C)CC(C31)O)O)O TP_Bud_33 0.0030000000000000005 bt0082 4 0.0 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C(=O)[O-])(C4(C)CC(C31)O)O)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(=O)C(=O)CO TP_Bud_34 0.0026999999999999997 bt0002 5 0.3 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(C(=O)CO)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(=O)C(=O)C=O TP_Bud_35 0.002560000000000001 bt0002 5 0.2 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(C(=O)C=O)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(=O)C(=O)C=O TP_Bud_36 0.0022400000000000007 bt0002 6 0.7 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(C(=O)C=O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C(=O)[O-])(C4(C)CC(=O)C31)O TP_Bud_37 0.0016000000000000005 bt0002,bt0002,bt0003 5 0.4 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C(=O)[O-])(C4(C)CC(=O)C31)O)O,CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C(=O)[O-])(C4(C)CC(C31)O)O,CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C=O)(C4(C)CC(=O)C31)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(C(=O)C(=O)[O-])O TP_Bud_38 0.0016000000000000005 bt0373 6 0.4 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C(=O)[O-])(C4(C)CC(=O)C31)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(=O)C(=O)C(=O)[O-] TP_Bud_39 0.0012800000000000005 bt0002,bt0003 6 0.4 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(C(=O)C(=O)[O-])O,CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(=O)C(=O)C=O -CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)[O-])(C4(C)CC(=O)C31)O)O TP_Bud_40 0.0012000000000000003 bt0082,bt0002 5 0.0 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)C(=O)[O-])(C4(C)CC(=O)C31)O)O,CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)[O-])(C4(C)CC(C31)O)O)O -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)[O-])(C4(C)CC(C31)O)O TP_Bud_41 0.0012000000000000003 bt0082,bt0002 5 0.3 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)C(=O)[O-])(C4(C)CC(C31)O)O,CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)[O-])(C4(C)CC(C31)O)O)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(=O)C(=O)C(=O)[O-] TP_Bud_42 0.0011200000000000003 bt0003,bt0002 7 0.5 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(=O)C(=O)C=O,CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(C(=O)C(=O)[O-])O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(C(=O)[O-])O TP_Bud_43 0.0009600000000000002 bt0082 6 0.3 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(C(=O)C(=O)[O-])O -CC12C=CC(=O)C=C2CCC3(C4CC(=O)C(=O)C4(C)CC(=O)C13)O TP_Bud_44 0.0009600000000000001 bt0241 6 0.1 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(=O)C4(C)CC(=O)C31 -CC12C=CC(=O)C=C2CCC3C1C(=O)CC4(C)C(=O)C(=O)CC34O TP_Bud_45 0.0009600000000000001 bt0241 6 0.1 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(=O)C4(C)CC(=O)C31 -CC12CC(=O)C3(C(CCC4=CC(=O)C=CC43C)C2CC(=O)C1=O)O TP_Bud_46 0.0009600000000000001 bt0241 6 0.1 CC12C=CC(=O)C=C2CCC3C4CC(=O)C(=O)C4(C)CC(=O)C31 -CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)[O-])(C4(C)CC(=O)C31)O TP_Bud_47 0.0004800000000000002 bt0002,bt0002 6 0.3 CC12C=CC(=O)C=C2CCC3C4CC(C(C(=O)[O-])(C4(C)CC(=O)C31)O)O,CC12C=CC(=O)C=C2CCC3C4CC(=O)C(C(=O)[O-])(C4(C)CC(C31)O)O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(C(=O)[O-])O TP_Bud_48 0.0004800000000000001 bt0082 7 0.3 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(C(=O)C(=O)[O-])O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(=O)C(=O)[O-] TP_Bud_49 0.0004320000000000001 bt0002 8 0.3 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(=O)C31)C(C(=O)[O-])O -CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(=O)C(=O)[O-] TP_Bud_50 0.00038400000000000017 bt0082 7 0.3 CC12C=CC(=O)C=C2CCC3C(CC(=O)[O-])C(C)(CC(C31)O)C(=O)C(=O)C(=O)[O-] -/// Pathway name: Can, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/850564a0-3fc3-48ae-b214-594802a2d4e3 -SMILES name combined_probability rules generation probability parent -CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F Can 1 0 1 -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O TP_Can_1 0.1 bt0001 1 0.1 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O TP_Can_2 0.020000000000000004 bt0003 2 0.2 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O TP_Can_3 0.0 bt0162 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O TP_Can_4 0.0 bt0002 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O TP_Can_5 0.0 bt0002 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O TP_Can_6 0.0 bt0002 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O TP_Can_7 0.0 bt0023 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O TP_Can_8 0.0 bt0023 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O TP_Can_9 0.0 bt0242 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(C=O)O4)O)O)O TP_Can_10 0.0 bt0162,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(C=O)O4)O)O TP_Can_11 0.0 bt0002,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(C=O)O4)O)O TP_Can_12 0.0 bt0002,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(C=O)O4)O)O TP_Can_13 0.0 bt0002,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O TP_Can_14 0.0 bt0023,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O TP_Can_15 0.0 bt0023,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(C=O)O4)O)O)O TP_Can_16 0.0 bt0242,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O -C1=C(C=C(CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=C1)CO)C4C(C(C(C(C=O)O4)O)O)O TP_Can_17 0.0 bt0036 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(=O)C(C(C(CO)O4)O)O TP_Can_18 0.0 bt0002,bt0162 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(=O)C(C(CO)O4)O)O TP_Can_19 0.0 bt0002,bt0162 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(=O)C(CO)O4)O)O TP_Can_20 0.0 bt0002,bt0162 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(=O)C(C(C(C(CO)O)O)O)O TP_Can_21 0.0 bt0023,bt0162 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(C(C(C(C(=O)CO)O)O)O)O TP_Can_22 0.0 bt0023,bt0162 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2=O)O)C4C(C(C(C(CO)O4)O)O)O TP_Can_23 0.0 bt0242,bt0162 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(=O)C(CO)O4)O TP_Can_24 0.0 bt0002,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(=O)C(CO)O4)O TP_Can_25 0.0 bt0002,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(=O)C(CO)O)O)O TP_Can_26 0.0 bt0023,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(=O)C(=O)CO)O)O)O TP_Can_27 0.0 bt0023,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(=O)C(CO)O4)O)O TP_Can_28 0.0 bt0242,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(O)OC(=O)C(CO)O4)O TP_Can_29 0.0 bt0071 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)OC(CO)O4)O)O TP_Can_30 0.0 bt0071 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(=O)C(C(CO)O4)O TP_Can_31 0.0 bt0002,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(=O)C(C(C(CO)O)O)O TP_Can_32 0.0 bt0023,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(=O)C(C(C(=O)CO)O)O)O TP_Can_33 0.0 bt0023,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(=O)C(C(C(CO)O4)O)O TP_Can_34 0.0 bt0242,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4OC(CO)C(C(C(=O)O4)O)O TP_Can_35 0.0 bt0071 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)OC(C(C(CO)O4)O)O TP_Can_36 0.0 bt0071 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(=O)C(C(=O)CO)O)O)O TP_Can_37 0.0 bt0023,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(=O)C(C(CO)O)O)O TP_Can_38 0.0 bt0023,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(=O)C(C(CO)O4)O)O TP_Can_39 0.0 bt0242,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(O)OC(=O)C(C(CO)O4)O TP_Can_40 0.0 bt0071 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)OC(C(CO)O4)O)O TP_Can_41 0.0 bt0071 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O -CC1=C(C=C(C=C1O)C(=O)C(C(C(C(CO)O)O)O)O)CC2=CC=C(C3=CC=C(C=C3)F)S2 TP_Can_42 0.0 bt0012 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(C(=O)[O-])O4)O)O)O TP_Can_43 0.0 bt0162,bt0003 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(C(=O)[O-])O4)O)O TP_Can_44 0.0 bt0002,bt0003 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(C=O)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(C(=O)[O-])O4)O)O TP_Can_45 0.0 bt0002,bt0003 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(C=O)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(C(=O)[O-])O4)O)O TP_Can_46 0.0 bt0002,bt0003 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(C=O)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Can_47 0.0 bt0023,bt0003 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Can_48 0.0 bt0023,bt0003 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(C(=O)[O-])O4)O)O)O TP_Can_49 0.0 bt0242,bt0003 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(C=O)O4)O)O)O -C1=C(C=C(CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=C1)CO)C4C(C(C(C(C(=O)[O-])O4)O)O)O TP_Can_50 0.0 bt0036,bt0003 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O,C1=C(C=C(CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=C1)CO)C4C(C(C(C(C=O)O4)O)O)O -/// Pathway name: Cer, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/31796a54-066b-4245-89ae-a2cf9eba4d93 -SMILES name combined_probability rules generation probability parent -CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl Cer 1 0 1 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 TP_Cer_1 0.3 Eawag-Soil-0009 1 0.3 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 TP_Cer_2 0.3 Eawag-Soil-0009 1 0.3 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4 TP_Cer_3 0.3 Eawag-Soil-0009 1 0.3 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O TP_Cer_4 0.3 bt0063 1 0.3 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] TP_Cer_5 0.15 bt0003 2 0.5 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C4CCNCC4 TP_Cer_6 0.12 bt0080 2 0.4 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3N)S(=O)(=O)C(C)C)C4CCNCC4 TP_Cer_7 0.12 bt0080 2 0.4 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4(CCNCC4)O TP_Cer_8 0.1 bt0241 1 0.1 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])[N+](=O)[O-])C4CCNCC4 TP_Cer_9 0.09 Eawag-Soil-0009,Eawag-Soil-0009 2 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4,CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4 TP_Cer_10 0.09 Eawag-Soil-0009,Eawag-Soil-0009 2 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O TP_Cer_11 0.09 bt0063,Eawag-Soil-0009 2 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 TP_Cer_12 0.09 Eawag-Soil-0009,Eawag-Soil-0009 2 0.3 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4 -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O TP_Cer_13 0.09 bt0063,Eawag-Soil-0009 2 0.3 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C(CCN)CC=O TP_Cer_14 0.09 bt0063,Eawag-Soil-0009 2 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC=O)CC=O TP_Cer_15 0.09 bt0063 2 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -N TP_Cer_16 0.09 bt0063 2 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)N)C4CCNCC4 TP_Cer_17 0.075 bt0080 2 0.25 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C(CCN)CC=O TP_Cer_18 0.06 bt0063 3 0.5 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] TP_Cer_19 0.045 Eawag-Soil-0009,bt0003 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-],CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC(=O)[O-] TP_Cer_20 0.045 Eawag-Soil-0009,bt0003 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-],CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC(=O)[O-] TP_Cer_21 0.045 Eawag-Soil-0009,bt0003 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-],CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC=O)CC(=O)[O-] TP_Cer_22 0.045 bt0063 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])N)S(=O)(=O)C(C)C)C4CCNCC4 TP_Cer_23 0.036 Eawag-Soil-0009,bt0080 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4 -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)[N+](=O)[O-])C4CCNCC4 TP_Cer_24 0.036 Eawag-Soil-0009,bt0080 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C4CCNCC4,CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])[N+](=O)[O-])C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3N)[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4 TP_Cer_25 0.036 Eawag-Soil-0009,bt0080 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3N)S(=O)(=O)C(C)C)C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4 -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3N)S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 TP_Cer_26 0.036 Eawag-Soil-0009,bt0080 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3N)S(=O)(=O)C(C)C)C4CCNCC4,CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3N)S(=O)(=O)C(C)C)C(CCN)CC=O TP_Cer_27 0.036 bt0063 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3N)S(=O)(=O)C(C)C)C4CCNCC4 -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])N)C4CCNCC4 TP_Cer_28 0.036 bt0080 3 0.4 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])[N+](=O)[O-])C4CCNCC4 -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)N)C4CCNCC4 TP_Cer_29 0.036 bt0080 3 0.4 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)(CC=O)O TP_Cer_30 0.03 bt0241,bt0063 2 0.1 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4(CCNCC4)O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C4(CCNCC4)O TP_Cer_31 0.03 Eawag-Soil-0009 2 0.0 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4(CCNCC4)O -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C4(CCNCC4)O TP_Cer_32 0.03 Eawag-Soil-0009 2 0.0 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4(CCNCC4)O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C4(CCNCC4)O TP_Cer_33 0.03 Eawag-Soil-0009 2 0.0 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4(CCNCC4)O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C(CCN)CC(=O)[O-] TP_Cer_34 0.03 bt0003 4 0.5 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C(CC=O)CC=O TP_Cer_35 0.03 bt0063 4 0.5 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 TP_Cer_36 0.027 Eawag-Soil-0009,Eawag-Soil-0009,Eawag-Soil-0009 3 0.3 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])[N+](=O)[O-])C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4,CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4 -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])[N+](=O)[O-])C(CCN)CC=O TP_Cer_37 0.027 bt0063,Eawag-Soil-0009,Eawag-Soil-0009 3 0.3 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])[N+](=O)[O-])C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O,CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C(C)C)C(CCN)CC=O TP_Cer_38 0.027 bt0063,Eawag-Soil-0009,Eawag-Soil-0009 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)C(C)C)C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C(CC=O)CC=O TP_Cer_39 0.027 bt0063,Eawag-Soil-0009 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC=O)CC=O -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O TP_Cer_40 0.027 bt0063,Eawag-Soil-0009,Eawag-Soil-0009 3 0.3 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)[N+](=O)[O-])C4CCNCC4,CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C(CC=O)CC=O TP_Cer_41 0.027 bt0063,Eawag-Soil-0009 3 0.3 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)[N+](=O)[O-])C(CCN)CC=O,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC=O)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C(CC=O)CC=O TP_Cer_42 0.027 bt0063,Eawag-Soil-0009 3 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3[N+](=O)[O-])S(=O)(=O)C(C)C)C(CCN)CC=O,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC=O)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)NC(=O)C)C4CCNCC4 TP_Cer_43 0.024 Eawag-Soil-0008 3 0.2 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C4CCNCC4 -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)N)C(CCN)CC=O TP_Cer_44 0.0225 bt0063 3 0.0 CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)N)C4CCNCC4 -CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)[N+](=O)[O-])C(CCN)CC=O TP_Cer_45 0.018 Eawag-Soil-0009,bt0063 4 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C(CCN)CC=O,CC(C)OC1=CC(=C(C)C(=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)[N+](=O)[O-])C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])N)S(=O)(=O)C(C)C)C(CCN)CC=O TP_Cer_46 0.018 Eawag-Soil-0009,bt0063 4 0.3 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C(CCN)CC=O,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=C(C=C3[N+](=O)[O-])N)S(=O)(=O)C(C)C)C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC(=O)[O-])CC(=O)[O-] TP_Cer_47 0.018 bt0003 4 0.4 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC=O)CC(=O)[O-] -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3N)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] TP_Cer_48 0.018 bt0003 4 0.0 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3N)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)(CC(=O)[O-])O TP_Cer_49 0.015 bt0241,bt0003 3 0.1 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-],CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)(CC=O)O -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C(CC=O)CC(=O)[O-] TP_Cer_50 0.015 bt0063 5 0.5 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=CC=C(C=C3S(=O)(=O)C(C)C)N)C(CCN)CC(=O)[O-] -/// Pathway name: Clp, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/1b61aeb8-3b9e-4d21-b395-64bd74feab24 -SMILES name combined_probability rules generation probability parent -COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 Clp 1 0 1 -COC(=O)C(=O)C1=C(C=CC=C1)Cl TP_Clp_1 0.3 bt0063 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -C1CNCC2=C1SC=C2 TP_Clp_2 0.3 bt0063 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O TP_Clp_3 0.3 bt0063 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2 TP_Clp_4 0.3 bt0063 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -CO TP_Clp_5 0.24 bt0024 2 0.2 COC(=O)C(=O)C1=C(C=CC=C1)Cl -C1=CC(=C(C=C1)Cl)C(=O)C(=O)[O-] TP_Clp_6 0.24 bt0024 2 0.8 COC(=O)C(=O)C1=C(C=CC=C1)Cl -COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 TP_Clp_7 0.2 bt0162 1 0.2 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2 TP_Clp_8 0.2 bt0024 1 0.2 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -C=O TP_Clp_9 0.192 bt0001 3 0.8 CO -C1CNCC2=C1S(=O)C=C2 TP_Clp_10 0.15 bt0162 2 0.5 C1CNCC2=C1SC=C2 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)SC=C2 TP_Clp_11 0.15 bt0024 2 0.5 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2 -COC(=O)C(C1=C(C=CC=C1)Cl)O TP_Clp_12 0.12 Eawag-Soil-0003 2 0.4 COC(=O)C(=O)C1=C(C=CC=C1)Cl -C(C=O)C1=C(C=CS1)CN TP_Clp_13 0.12 bt0063 2 0.4 C1CNCC2=C1SC=C2 -C(CN)C1=C(C=CS1)C=O TP_Clp_14 0.12 bt0063 2 0.4 C1CNCC2=C1SC=C2 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C=O TP_Clp_15 0.12 bt0024 2 0.4 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])O TP_Clp_16 0.08399999999999999 bt0024 3 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)O -C(C=O)C1=C(C=CS1)C=O TP_Clp_17 0.06 bt0063,bt0063 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2,C(C=O)C1=C(C=CS1)CN -COC(=O)C(C1=C(C=CC=C1)Cl)N TP_Clp_18 0.06 bt0063 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2 -COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2=O)C=O TP_Clp_19 0.06 bt0063 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 -COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)S(=O)C=C2 TP_Clp_20 0.06 bt0063 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 -C(C=O)C1=C(C=CS1=O)CN TP_Clp_21 0.06 bt0063 3 0.4 C1CNCC2=C1S(=O)C=C2 -C(CN)C1=C(C=CS1=O)C=O TP_Clp_22 0.06 bt0063 3 0.4 C1CNCC2=C1S(=O)C=C2 -N TP_Clp_23 0.06 bt0063 3 0.5 C(C=O)C1=C(C=CS1)CN -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N TP_Clp_24 0.054 bt0024 3 0.3 COC(=O)C(C1=C(C=CC=C1)Cl)N -C1=CC(=C(C=C1)Cl)C(=O)[O-] TP_Clp_25 0.048 bt0082 3 0.2 C1=CC(=C(C=C1)Cl)C(=O)C(=O)[O-] -C1=CSC(=C1CN)CC(=O)[O-] TP_Clp_26 0.048 bt0003 3 0.4 C(C=O)C1=C(C=CS1)CN -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC(=O)[O-])SC=C2 TP_Clp_27 0.045 bt0003 3 0.3 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)SC=C2 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3=O)C2 TP_Clp_28 0.04000000000000001 bt0024 2 0.2 COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 -C(CN)C1=C(C=CS1)C(=O)[O-] TP_Clp_29 0.036 bt0003 3 0.3 C(CN)C1=C(C=CS1)C=O -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C(=O)[O-] TP_Clp_30 0.036 bt0003 3 0.3 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C=O -COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C(=O)[O-] TP_Clp_31 0.03 bt0003 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O -COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC(=O)[O-])SC=C2 TP_Clp_32 0.03 bt0003 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)S(=O)C=C2 TP_Clp_33 0.03 bt0024 3 0.0 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)S(=O)C=C2 -C(C=O)C1=C(C=CS1=O)C=O TP_Clp_34 0.03 bt0063 4 0.0 C(C=O)C1=C(C=CS1=O)CN -C1=CC(=C(C=C1)Cl)C=O TP_Clp_35 0.024 bt0051 3 0.1 C1=CC(=C(C=C1)Cl)C(=O)C(=O)[O-] -C1=CSC(=C1C=O)CC(=O)[O-] TP_Clp_36 0.024 bt0003 3 0.4 C(C=O)C1=C(C=CS1)C=O -C(C=O)C1=C(C=CS1)C(=O)[O-] TP_Clp_37 0.024 bt0003 3 0.4 C(C=O)C1=C(C=CS1)C=O -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2=O)C=O TP_Clp_38 0.024 bt0024 3 0.0 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2=O)C=O -C1=CS(=O)C(=C1CN)CC(=O)[O-] TP_Clp_39 0.024 bt0003 4 0.4 C(C=O)C1=C(C=CS1=O)CN -C(CN)C1=C(C=CS1=O)C(=O)[O-] TP_Clp_40 0.018 bt0003 4 0.3 C(CN)C1=C(C=CS1=O)C=O -C1=CC(=C(C=C1)Cl)CNCC2=C(CC=O)SC=C2 TP_Clp_41 0.015 bt0051 3 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)SC=C2 -C1=CC=C(C=C1)C(=O)[O-] TP_Clp_42 0.0144 bt0029 4 0.3 C1=CC(=C(C=C1)Cl)C(=O)[O-] -C1=CC(=C(C=C1)Cl)CNCCC2=C(C=CS2)C=O TP_Clp_43 0.012 bt0051 3 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C=O -C1=CS(=O)C(=C1C=O)CC(=O)[O-] TP_Clp_44 0.012 bt0003 5 0.4 C(C=O)C1=C(C=CS1=O)C=O -C(C=O)C1=C(C=CS1=O)C(=O)[O-] TP_Clp_45 0.012 bt0003 5 0.4 C(C=O)C1=C(C=CS1=O)C=O -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC(=O)[O-])S(=O)C=C2 TP_Clp_46 0.009 bt0003 4 0.0 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)S(=O)C=C2 -C1=CC(=C(C=C1)Cl)CNCC2=C(CC(=O)[O-])SC=C2 TP_Clp_47 0.0075 bt0003 4 0.0 C1=CC(=C(C=C1)Cl)CNCC2=C(CC=O)SC=C2 -C1=CSC(=C1C(=O)[O-])CC(=O)[O-] TP_Clp_48 0.0072 bt0003,bt0003 4 0.3 C1=CSC(=C1C=O)CC(=O)[O-],C(C=O)C1=C(C=CS1)C(=O)[O-] -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2=O)C(=O)[O-] TP_Clp_49 0.0072 bt0003 4 0.0 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2=O)C=O -C1=C(C=CC(=C1)O)C(=O)[O-] TP_Clp_50 0.0072 bt0013 5 0.5 C1=CC=C(C=C1)C(=O)[O-] -/// Pathway name: Dol, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/2c6403e4-cf6c-43b6-b79d-cce5ab0964da -SMILES name combined_probability rules generation probability parent -CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O Dol 1 0 1 -CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 TP_Dol_1 0.4 bt0430 1 0.4 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -C1=C(C=O)C(=CC(=C1)F)F TP_Dol_2 0.4 bt0243 1 0.4 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)N TP_Dol_3 0.4 bt0243 1 0.4 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -C1=C(C=C(C(=C1)C(=O)[O-])F)F TP_Dol_4 0.36000000000000004 bt0003 2 0.9 C1=C(C=O)C(=CC(=C1)F)F -CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)NC(C4=CC=C(C=C4F)F)O TP_Dol_5 0.3 Eawag-Soil-0033 1 0.3 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-] TP_Dol_6 0.2 bt0067 1 0.2 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -C1=C(CN)C(=CC(=C1)F)F TP_Dol_7 0.2 bt0067 1 0.2 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O TP_Dol_8 0.2 bt0063 1 0.2 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)N)O TP_Dol_9 0.2 bt0063 2 0.5 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)N -C1=C(C=C(C(=C1)C(=O)O)F)F TP_Dol_10 0.15 bt0243 2 0.5 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)NC(C4=CC=C(C=C4F)F)O -CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 TP_Dol_11 0.12 bt0377 2 0.3 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NC(C3=CC=C(C=C3F)F)O)N1 TP_Dol_12 0.12 Eawag-Soil-0033 2 0.3 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)N)N1 TP_Dol_13 0.12 bt0243 2 0.3 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)[O-])O TP_Dol_14 0.1 bt0063 2 0.5 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-] -CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)[O-])N1 TP_Dol_15 0.08000000000000002 bt0067 2 0.2 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -C1=C(CNC(=O)C2=CNC(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_16 0.08000000000000002 bt0063,bt0430 2 0.2 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1,CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O -CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N TP_Dol_17 0.08000000000000002 bt0063 2 0.2 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N TP_Dol_18 0.08000000000000002 bt0063 2 0.2 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC1CCOC(C=O)N1 TP_Dol_19 0.08000000000000002 bt0063,bt0430 2 0.2 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1,CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O -N TP_Dol_20 0.08000000000000002 bt0063 2 0.4 C1=C(CN)C(=CC(=C1)F)F -CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NC(C3=CC=C(C=C3F)F)O)O TP_Dol_21 0.06 bt0063 2 0.2 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)NC(C4=CC=C(C=C4F)F)O -CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12 TP_Dol_22 0.06 bt0377 2 0.3 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-] -C(=O)(C(=O)[O-])[O-] TP_Dol_23 0.048 bt0430 3 0.4 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1 TP_Dol_24 0.048 bt0430 3 0.4 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -C1=C(C(=O)C(=C(C(=O)[O-])N1)O)C(=O)N TP_Dol_25 0.048 bt0063 3 0.2 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)N)N1 -CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)N)N TP_Dol_26 0.048 bt0063 3 0.4 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)N)N1 -CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)N)N TP_Dol_27 0.048 bt0063 3 0.4 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)N)N1 -CC1CCOC(C(=O)[O-])N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O TP_Dol_28 0.04000000000000001 bt0003 2 0.2 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O -CC1CCOC(C(=O)[O-])N1C(=O)C2=C(C(=O)C(=CN2)C(=O)N)O TP_Dol_29 0.04000000000000001 bt0003 3 0.2 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)N)O -CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NC(C2=CC=C(C=C2F)F)O)C(=O)C(=O)[O-])N1 TP_Dol_30 0.036 Eawag-Soil-0033,bt0377 3 0.3 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1,CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NC(C3=CC=C(C=C3F)F)O)N1 -CC1CCOC(C(N(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])O)N1 TP_Dol_31 0.036 Eawag-Soil-0033 3 0.3 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)N)C(=O)C(=O)[O-])N1 TP_Dol_32 0.036 bt0377 3 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)N)N1 -C1=C(C(=O)C(=C(C(=O)[O-])N1)O)C(=O)[O-] TP_Dol_33 0.03200000000000001 bt0063 3 0.3 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)[O-])N1 -CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)[O-])N TP_Dol_34 0.03200000000000001 bt0063 3 0.4 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)[O-])N1 -CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)[O-])N TP_Dol_35 0.03200000000000001 bt0063 3 0.4 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)[O-])N1 -CC1CCOC(C(=O)[O-])N1 TP_Dol_36 0.03200000000000001 bt0003 3 0.4 CC1CCOC(C=O)N1 -C1=C(C=C(C(=C1)C(N)O)F)F TP_Dol_37 0.03 bt0067 2 0.1 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)NC(C4=CC=C(C=C4F)F)O -CC1CCOC(C(=O)[O-])N1C(=O)C2=C(C(=O)C(=CN2)C(=O)[O-])O TP_Dol_38 0.03 bt0003 3 0.3 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)[O-])O -CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)[O-])N1 TP_Dol_39 0.024000000000000004 bt0377 3 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)[O-])N1 -CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NC(C2=CC=C(C=C2F)F)O)N TP_Dol_40 0.024000000000000004 Eawag-Soil-0033 3 0.2 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC(=O)CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC1=CC=C(C=C1F)F)C(=O)C(=O)[O-])N TP_Dol_41 0.024000000000000004 bt0377 3 0.1 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NC(C2=CC=C(C=C2F)F)O)N TP_Dol_42 0.024000000000000004 Eawag-Soil-0033 3 0.2 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC(CCOC(=O)CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC1=CC=C(C=C1F)F)C(=O)C(=O)[O-])N TP_Dol_43 0.024000000000000004 bt0377 3 0.1 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -C1=C(CNC(=O)C2=CN(CC(=O)[O-])C(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_44 0.024000000000000004 bt0024 3 0.3 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC(CCO)N TP_Dol_45 0.024000000000000004 bt0024 3 0.3 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC(=O)CCOC(C=O)N TP_Dol_46 0.024000000000000004 bt0063 3 0.1 CC1CCOC(C=O)N1 -CC(CCOC(=O)C=O)N TP_Dol_47 0.024000000000000004 bt0063 3 0.1 CC1CCOC(C=O)N1 -CC1CCOC(CN(/C=C(\C(=O)NCC2=CC=C(C=C2F)F)/C(=O)[O-])C(=O)C(=O)[O-])N1 TP_Dol_48 0.024 bt0082 3 0.2 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -C1=C(C=C(C(=C1)C(NC(=O)C2=CNC(=C(C2=O)O)C(=O)[O-])O)F)F TP_Dol_49 0.024 bt0063 3 0.2 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NC(C3=CC=C(C=C3F)F)O)N1 -CC1CCOC2CNC(=O)C(=O)N12 TP_Dol_50 0.024 bt0243 3 0.4 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12 -/// Pathway name: Dul, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/bcf2570e-c435-4c16-8e5c-48a1dc04557b -SMILES name combined_probability rules generation probability parent -CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 Dul 1 0 1 -CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 TP_Dul_1 0.4 bt0162 1 0.4 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -C=O TP_Dul_2 0.2 bt0063 1 0.2 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3 TP_Dul_3 0.2 bt0063 1 0.2 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3 TP_Dul_4 0.2 bt0063 1 0.2 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CN TP_Dul_5 0.2 bt0063 1 0.2 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -N TP_Dul_6 0.13999999999999999 bt0063 2 0.2 CN -C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O TP_Dul_7 0.08000000000000002 bt0063 2 0.2 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 -C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3=O TP_Dul_8 0.08000000000000002 bt0063 2 0.2 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 -C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3 TP_Dul_9 0.06 bt0003 2 0.3 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3 -C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3=O TP_Dul_10 0.024000000000000004 bt0003 3 0.3 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O -C1=CC2=C(C=C1)C(=CC=C2)O TP_Dul_11 0.012 bt0023 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3 -C1=CSC(=C1)C(=O)CC(=O)[O-] TP_Dul_12 0.012 bt0023 3 0.2 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3 -C1=CS(=O)C(=C1)C(=O)CC(=O)[O-] TP_Dul_13 0.004800000000000001 bt0023 4 0.2 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3=O -C1=CC2=C(C=CC(=C2C=C1)O)O TP_Dul_14 0.0024000000000000002 Eawag-Soil-0042 4 0.2 C1=CC2=C(C=C1)C(=CC=C2)O -C1=CC2=C(C=C1)C(=C(C=C2)O)O TP_Dul_15 0.0024000000000000002 bt0014 4 0.2 C1=CC2=C(C=C1)C(=CC=C2)O -CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O TP_Dul_16 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O TP_Dul_17 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O TP_Dul_18 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O TP_Dul_19 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O TP_Dul_20 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(=O)C1=CC=CS1 TP_Dul_21 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32,CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O,CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O,CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O,CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O -CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O TP_Dul_22 0.0 bt0242 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C(C(=CC=C32)O)O TP_Dul_23 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O -CNCCC(C1=CC=CS1=O)OC2=CC=CC3=CC(=C(C=C32)O)O TP_Dul_24 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O -CNCCC(C1=CC=CS1=O)OC2=C3C=CC=CC3=C(C(=C2)O)O TP_Dul_25 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O -CNCCC(C1=CC=CS1=O)OC2=C(C(=CC3=C2C=CC=C3)O)O TP_Dul_26 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O -CNCCC(C1=CC=CS1=O)OC2=C3C(=CC=C2)C=CC(=C3O)O TP_Dul_27 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O -CNCCC(=O)C1=CC=CS1=O TP_Dul_28 0.0 bt0023,bt0162,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(=O)C1=CC=CS1,CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C(C(=CC=C32)O)O,CNCCC(C1=CC=CS1=O)OC2=CC=CC3=CC(=C(C=C32)O)O,CNCCC(C1=CC=CS1=O)OC2=C3C=CC=CC3=C(C(=C2)O)O,CNCCC(C1=CC=CS1=O)OC2=C(C(=CC3=C2C=CC=C3)O)O,CNCCC(C1=CC=CS1=O)OC2=C3C(=CC=C2)C=CC(=C3O)O -CNCC(C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3)O TP_Dul_29 0.0 bt0242,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O -C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3 TP_Dul_30 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CCN)C3=CC=CS3 -C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3 TP_Dul_31 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CCN)C3=CC=CS3 -C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O TP_Dul_32 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O,C1=CC2=C(C(=CC=C2C(=C1)OC(CCN)C3=CC=CS3)O)O -C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3 TP_Dul_33 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CCN)C3=CC=CS3 -C1=CC2=CC(=C(C=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O TP_Dul_34 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O,C1=CC2=CC(=C(C=C2C(=C1)OC(CCN)C3=CC=CS3)O)O -C1=CSC(=C1)C(=O)CC=O TP_Dul_35 0.0 bt0023,bt0063,bt0023,bt0023,bt0023,bt0023,bt0023,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(=O)C1=CC=CS1,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3,C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3,C1=CC2=CC(=C(C=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O,C1=CSC(=C1)C(=O)CCN -C1=CC2=C(C=C1)C(=CC=C2)OC(C(C=O)O)C3=CC=CS3 TP_Dul_36 0.0 bt0242,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O,C1=CC2=C(C=C1)C(=CC=C2)OC(C(CN)O)C3=CC=CS3 -C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CCN)C3=CC=CS3 TP_Dul_37 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O -C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CCN)C3=CC=CS3 TP_Dul_38 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O -C1=CC2=C(C(=CC=C2C(=C1)OC(CCN)C3=CC=CS3)O)O TP_Dul_39 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O -C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CCN)C3=CC=CS3 TP_Dul_40 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O -C1=CC2=CC(=C(C=C2C(=C1)OC(CCN)C3=CC=CS3)O)O TP_Dul_41 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O -C1=CSC(=C1)C(=O)CCN TP_Dul_42 0.0 bt0023,bt0063,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(=O)C1=CC=CS1,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CCN)C3=CC=CS3,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CCN)C3=CC=CS3,C1=CC2=C(C(=CC=C2C(=C1)OC(CCN)C3=CC=CS3)O)O,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CCN)C3=CC=CS3,C1=CC2=CC(=C(C=C2C(=C1)OC(CCN)C3=CC=CS3)O)O -C1=CC2=C(C=C1)C(=CC=C2)OC(C(CN)O)C3=CC=CS3 TP_Dul_43 0.0 bt0242,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O -C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3=O TP_Dul_44 0.0 bt0005,bt0063,bt0162 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,CNCCC(C1=CC=CS1=O)OC2=C3C(=CC=C2)C=CC(=C3O)O,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3 -C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3=O TP_Dul_45 0.0 bt0005,bt0063,bt0162 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,CNCCC(C1=CC=CS1=O)OC2=C(C(=CC3=C2C=CC=C3)O)O,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3 -C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3=O TP_Dul_46 0.0 bt0005,bt0063,bt0162 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,CNCCC(C1=CC=CS1=O)OC2=C3C=CC=CC3=C(C(=C2)O)O,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3 -C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3=O)O)O TP_Dul_47 0.0 bt0005,bt0063,bt0162 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C(C(=CC=C32)O)O,C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O -C1=CC2=CC(=C(C=C2C(=C1)OC(CC=O)C3=CC=CS3=O)O)O TP_Dul_48 0.0 bt0005,bt0063,bt0162 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,CNCCC(C1=CC=CS1=O)OC2=CC=CC3=CC(=C(C=C32)O)O,C1=CC2=CC(=C(C=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O -C1=CS(=O)C(=C1)C(=O)CC=O TP_Dul_49 0.0 bt0023,bt0063,bt0162,bt0023,bt0023,bt0023,bt0023,bt0023 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,CNCCC(=O)C1=CC=CS1=O,C1=CSC(=C1)C(=O)CC=O,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3=O,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3=O,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3=O,C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3=O)O)O,C1=CC2=CC(=C(C=C2C(=C1)OC(CC=O)C3=CC=CS3=O)O)O -C1=CC2=C(C=C1)C(=CC=C2)OC(C(C=O)O)C3=CC=CS3=O TP_Dul_50 0.0 bt0242,bt0063,bt0162 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,CNCC(C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3)O,C1=CC2=C(C=C1)C(=CC=C2)OC(C(C=O)O)C3=CC=CS3 -/// Pathway name: Eze, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/0a6504af-4ca8-4cdd-99ab-12f287b36592 -SMILES name combined_probability rules generation probability parent -C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O Eze 1 0 1 -C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O TP_Eze_1 0.3 bt0002 1 0.3 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F TP_Eze_2 0.0 bt0012 1 0.0 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O TP_Eze_3 0.0 bt0430 1 0.0 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_4 0.0 bt0241 1 0.0 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_5 0.0 bt0014 1 0.0 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_6 0.0 bt0242 1 0.0 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3)O)F)C(=O)N2C4=CC=C(C=C4)F TP_Eze_7 0.0 bt0012,bt0002 2 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F -C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-] TP_Eze_8 0.0 bt0430,bt0002 2 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(=O)CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_9 0.0 bt0241,bt0002 2 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O TP_Eze_10 0.0 bt0014,bt0002 2 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C1=C(C=CC(=C1)F)C(=O)C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_11 0.0 bt0242,bt0002 2 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)O)C2C(CCC(C3=CC(=C(C(=C3)O)F)O)O)C(=O)N2C4=CC=C(C=C4)F TP_Eze_12 0.0 bt0012 2 0.0 C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F -C1=C(C=CC(=C1)O)C(C(CCC(C2=CC=C(C(=C2)O)F)O)C(=O)[O-])NC3=CC=C(C=C3)F TP_Eze_13 0.0 bt0430,bt0012 2 0.0 C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)(C(=O)N2C4=CC=C(C=C4)F)O TP_Eze_14 0.0 bt0241,bt0012 2 0.0 C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=C(C(=C1)F)O)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_15 0.0 bt0014,bt0012 2 0.0 C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3O)O)F)O)C(=O)N2C4=CC=C(C=C4)F TP_Eze_16 0.0 bt0014 2 0.0 C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F -C1=C(C=CC(=C1)O)C2C(CC(C(C3=CC=C(C(=C3)O)F)O)O)C(=O)N2C4=CC=C(C=C4)F TP_Eze_17 0.0 bt0242,bt0012 2 0.0 C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)O)C2C(CCC(C3=C(C=C(C(=C3)O)F)O)O)C(=O)N2C4=CC=C(C=C4)F TP_Eze_18 0.0 bt0064 2 0.0 C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F -C1=C(C=CC(=C1)N)F TP_Eze_19 0.0 bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063 2 0.6 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)O)C(C(CCC(C2=CC=C(C(=C2)O)F)O)C(=O)[O-])NC3=CC=C(C=C3)F,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(C(CC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O)O,C1=C(C=CC(=C1)O)C(C(CCC(=O)C2=CC=C(C(=C2)O)F)C(=O)[O-])NC3=CC=C(C=C3)F,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O,C1=C(C=CC(=C1)F)C(=O)C(CC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O TP_Eze_20 0.0 bt0063 2 0.6 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O TP_Eze_21 0.0 bt0012,bt0430 2 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O TP_Eze_22 0.0 bt0241,bt0430 2 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(C(CC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O)O TP_Eze_23 0.0 bt0242,bt0430 2 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(CCC2C(=O)N(C3=CC=C(C=C3)F)C2(C4=CC=C(C=C4)O)O)O TP_Eze_24 0.0 bt0218 2 0.0 C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_25 0.0 bt0014,bt0241 2 0.0 C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O,C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C1=C(C=CC(=C1)F)C(C(CC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O)O TP_Eze_26 0.0 bt0242,bt0241 2 0.0 C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(CC(C2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O)O TP_Eze_27 0.0 bt0242 2 0.0 C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C=C(CC(=O)C(=O)[O-])C1C(CCC(C2=CC=C(C=C2)F)O)C(=O)N1C3=CC=C(C=C3)F TP_Eze_28 0.0 bt0351 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C(=CC1C(CCC(C2=CC=C(C=C2)F)O)C(=O)N1C3=CC=C(C=C3)F)CC(=O)C(=O)[O-] TP_Eze_29 0.0 bt0351 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C(=O)[O-] TP_Eze_30 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=C(C(=C1)F)O)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O,C1=C(C=CC(=C1)F)C(CCC2C(C3=C(C=C(C(=C3)O)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=C(C(=C1)F)O)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)F)C(=O)CCC2(C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_31 0.0 bt0242,bt0014 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(CCC2C(C3=C(C=C(C(=C3)O)O)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_32 0.0 bt0064 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C1=C(C=CC(=C1)F)C(C(=O)CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_33 0.0 bt0002 2 0.2 C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(C(C(C2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O)O TP_Eze_34 0.0 bt0242 2 0.0 C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC(=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F TP_Eze_35 0.0 bt0012,bt0002 3 0.0 C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3)O)F)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)O)C2C(CCC(C3=CC(=C(C(=C3)O)F)O)O)C(=O)N2C4=CC=C(C=C4)F -C1=C(C=CC(=C1)O)C(C(CCC(=O)C2=CC=C(C(=C2)O)F)C(=O)[O-])NC3=CC=C(C=C3)F TP_Eze_36 0.0 bt0430,bt0012,bt0002 3 0.0 C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3)O)F)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)O)C(C(CCC(C2=CC=C(C(=C2)O)F)O)C(=O)[O-])NC3=CC=C(C=C3)F -C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3)O)F)(C(=O)N2C4=CC=C(C=C4)F)O TP_Eze_37 0.0 bt0241,bt0012,bt0002 3 0.0 C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3)O)F)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)F)C(=O)CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3)O)F)O)(C(=O)N2C4=CC=C(C=C4)F)O -C1=C(C=C(C(=C1)F)O)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O TP_Eze_38 0.0 bt0014,bt0012,bt0002 3 0.0 C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3)O)F)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=C(C(=C1)F)O)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3O)O)F)C(=O)N2C4=CC=C(C=C4)F TP_Eze_39 0.0 bt0014,bt0002 3 0.0 C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3)O)F)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)O)C2C(CCC(C3=CC=C(C(=C3O)O)F)O)C(=O)N2C4=CC=C(C=C4)F -C1=C(C=CC(=C1)O)C2C(CC(C(=O)C3=CC=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F TP_Eze_40 0.0 bt0242,bt0012,bt0002 3 0.0 C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3)O)F)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)F)C(=O)C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)O)C2C(CC(C(C3=CC=C(C(=C3)O)F)O)O)C(=O)N2C4=CC=C(C=C4)F -C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=C(C=C(C(=C3)O)F)O)C(=O)N2C4=CC=C(C=C4)F TP_Eze_41 0.0 bt0064,bt0002 3 0.0 C1=C(C=CC(=C1)O)C2C(CCC(=O)C3=CC=C(C(=C3)O)F)C(=O)N2C4=CC=C(C=C4)F,C1=C(C=CC(=C1)O)C2C(CCC(C3=C(C=C(C(=C3)O)F)O)O)C(=O)N2C4=CC=C(C=C4)F -C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-] TP_Eze_42 0.0 bt0063,bt0002 3 0.8 C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-] TP_Eze_43 0.0 bt0012,bt0430,bt0002 3 0.0 C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O TP_Eze_44 0.0 bt0241,bt0430,bt0002 3 0.0 C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)F)C(=O)CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O -C1=C(C=CC(=C1)F)C(=O)C(CC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O TP_Eze_45 0.0 bt0242,bt0430,bt0002 3 0.0 C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)F)C(=O)C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(C(CC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O)O -C1=C(C=CC(=C1)F)C(=O)CCC2C(=O)N(C3=CC=C(C=C3)F)C2(C4=CC=C(C=C4)O)O TP_Eze_46 0.0 bt0218,bt0002 3 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(CCC2C(=O)N(C3=CC=C(C=C3)F)C2(C4=CC=C(C=C4)O)O)O -C1=C(C=CC(=C1)F)C(=O)CCC2(C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_47 0.0 bt0014,bt0241,bt0002 3 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(=O)C(CC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_48 0.0 bt0242,bt0241,bt0002 3 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(=O)C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(C(CC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O)O -C1=C(C=CC(=C1)F)C(=O)CC(C2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_49 0.0 bt0242,bt0002 3 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(CC(C2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O)O -C(=CC1C(CCC(=O)C2=CC=C(C=C2)F)C(=O)N1C3=CC=C(C=C3)F)CC(=O)C(=O)[O-] TP_Eze_50 0.0 bt0351,bt0002 3 0.0 C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O,C(=CC1C(CCC(C2=CC=C(C=C2)F)O)C(=O)N1C3=CC=C(C=C3)F)CC(=O)C(=O)[O-] -/// Pathway name: Fex, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/b1cd1060-6f83-4abc-b398-33c5fd91f0ba -SMILES name combined_probability rules generation probability parent -CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O Fex 1 0 1 -CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O TP_Fex_1 0.1 bt0063 1 0.1 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_2 0.1 bt0063 1 0.1 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O TP_Fex_3 0.1 bt0063 1 0.1 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O TP_Fex_4 0.08000000000000002 bt0003 2 0.8 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_5 0.06999999999999999 bt0003 2 0.7 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O TP_Fex_6 0.020000000000000004 bt0063 2 0.1 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC(=O)[O-])O TP_Fex_7 0.012000000000000002 bt0003 3 0.1 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC=O)O TP_Fex_8 0.010000000000000002 bt0063 2 0.1 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCN)O)C(=O)O TP_Fex_9 0.010000000000000002 bt0063 2 0.1 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC(=O)[O-])O TP_Fex_10 0.006999999999999999 bt0063 3 0.1 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -N TP_Fex_11 0.006000000000000001 bt0063 3 0.3 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC(=O)[O-])CC(=O)[O-])O TP_Fex_12 0.0007 bt0003 4 0.1 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC(=O)[O-])O -CC(C)(C1=CC=C(C=C1O)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O TP_Fex_13 0.0 bt0012 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC(=C4)O)O)O)C(=O)O TP_Fex_14 0.0 bt0012 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O TP_Fex_15 0.0 bt0241 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCC[N+]2(CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[O-])O)C(=O)O TP_Fex_16 0.0 Eawag-Soil-0012 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O TP_Fex_17 0.0 bt0002 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O TP_Fex_18 0.0 bt0242 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(CN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O TP_Fex_19 0.0 bt0242 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(CO)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O TP_Fex_20 0.0 bt0332 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1O)C(CCC=O)O)C(=O)O TP_Fex_21 0.0 bt0012,bt0063,bt0063,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O,CC(C)(C1=CC=C(C=C1O)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1O)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1O)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCC=O)C(=O)O TP_Fex_22 0.0 bt0002,bt0063,bt0063,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(C=O)O)O)C(=O)O TP_Fex_23 0.0 bt0242,bt0063,bt0063,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CC=O)O)O)C(=O)O TP_Fex_24 0.0 bt0242,bt0063,bt0063,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(CO)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O TP_Fex_25 0.0 bt0332,bt0063,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)O)O)C(=O)O TP_Fex_26 0.0 bt0012,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC(=C4)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1O)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_27 0.0 bt0012,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1O)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)(C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_28 0.0 bt0241,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O TP_Fex_29 0.0 bt0002,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_30 0.0 bt0242,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_31 0.0 bt0242,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(C(C=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_32 0.0 bt0242 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCC(C(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_33 0.0 bt0242 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(CO)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_34 0.0 bt0332,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -C1=CC=C(C=C1)C(C2CCNCC2)(C3=CC=CC(=C3)O)O TP_Fex_35 0.0 bt0012,bt0063 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O,CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC(=C4)O)O)O)C(=O)O -CN1CCC(CC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O TP_Fex_36 0.0 Eawag-Soil-0019 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3(CCNCC3)O)O TP_Fex_37 0.0 bt0241,bt0063 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O,CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1O)C(CCC(=O)[O-])O)C(=O)O TP_Fex_38 0.0 bt0012,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O,CC(C)(C1=CC=C(C=C1O)C(CCC=O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCC(=O)[O-])C(=O)O TP_Fex_39 0.0 bt0002,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCC=O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CC(=O)[O-])O)O)C(=O)O TP_Fex_40 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CC=O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(C(=O)[O-])O)O)C(=O)O TP_Fex_41 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(C=O)O)O)C(=O)O -CC(CO)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O TP_Fex_42 0.0 bt0332,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O -CC(C)(C1=CC=C(C=C1O)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_43 0.0 bt0012,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1O)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)O)O)C(=O)O TP_Fex_44 0.0 bt0012,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC(=C3)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])(C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_45 0.0 bt0241,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)(C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O TP_Fex_46 0.0 bt0002,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCC(C(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_47 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCC(C(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_48 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(C(C(=O)[O-])O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_49 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(C(C=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_50 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -/// Pathway name: Fin, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/183c0df7-3558-4cfc-a401-5056f4aaa161 -SMILES name combined_probability rules generation probability parent -CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N Fin 1 0 1 -CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N TP_Fin_1 0.3 bt0001 1 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N -CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N TP_Fin_2 0.24 bt0003 2 0.8 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N -CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N TP_Fin_3 0.072 bt0001 3 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N -CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N TP_Fin_4 0.0288 bt0003 4 0.4 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N -CCCCCCCCC1=CC=C(C=C1)CCC(CO)N TP_Fin_5 0.024 bt0051 3 0.1 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N -CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N TP_Fin_6 0.021599999999999998 bt0051 4 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N -CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N TP_Fin_7 0.01728 bt0003 5 0.2 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N -N TP_Fin_8 0.012959999999999998 bt0063 5 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N -CCCCCCCCC1=CC=C(C=C1)CCC(=O)C=O TP_Fin_9 0.012959999999999998 bt0063 5 0.6 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N -CCCCCCCCC1=CC=C(C=C1)CCC(=O)C(=O)[O-] TP_Fin_10 0.011663999999999997 bt0003 6 0.6 CCCCCCCCC1=CC=C(C=C1)CCC(=O)C=O -CCCCCCCCC1=CC=C(C=C1)CCC(=O)[O-] TP_Fin_11 0.008164799999999998 bt0082 7 0.7 CCCCCCCCC1=CC=C(C=C1)CCC(=O)C(=O)[O-] -CCCCCCCCC1=CC=C(C=C1)CCC(=O)CO TP_Fin_12 0.0072 bt0063 4 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N -CCCCCCCCC1=CC=C(C=C1)C(CC(CO)N)O TP_Fin_13 0.0024000000000000002 bt0242 4 0.1 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N -CCCCCCCC(C1=CC=C(C=C1)CCC(CO)N)O TP_Fin_14 0.0024000000000000002 bt0242 4 0.1 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N -CCCCCCCCC1=CC=C(C=C1)CC(C(CO)N)O TP_Fin_15 0.0024000000000000002 bt0242 4 0.1 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N -CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)N)O TP_Fin_16 0.00048000000000000007 bt0001 5 0.0 CCCCCCCCC1=CC=C(C=C1)C(CC(CO)N)O -CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)N)O TP_Fin_17 0.00048000000000000007 bt0001 5 0.0 CCCCCCCC(C1=CC=C(C=C1)CCC(CO)N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)N)O TP_Fin_18 0.00048000000000000007 bt0001 5 0.0 CCCCCCCCC1=CC=C(C=C1)CC(C(CO)N)O -CCCCCCCCC1=CC=C(C=C1)C(CC(C(=O)[O-])N)O TP_Fin_19 0.00038400000000000006 bt0003 6 0.0 CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)N)O -CCCCCCCC(C1=CC=C(C=C1)CCC(C(=O)[O-])N)O TP_Fin_20 0.00038400000000000006 bt0003 6 0.0 CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(C(=O)[O-])N)O TP_Fin_21 0.00038400000000000006 bt0003 6 0.0 CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)N)O -CCCCCCCCC1=CC=C(C=C1)C(CC(=O)CO)O TP_Fin_22 0.00024000000000000003 bt0063 5 0.0 CCCCCCCCC1=CC=C(C=C1)C(CC(CO)N)O -CCCCCCCC(C1=CC=C(C=C1)CCC(=O)CO)O TP_Fin_23 0.00024000000000000003 bt0063 5 0.0 CCCCCCCC(C1=CC=C(C=C1)CCC(CO)N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(=O)CO)O TP_Fin_24 0.00024000000000000003 bt0063 5 0.0 CCCCCCCCC1=CC=C(C=C1)CC(C(CO)N)O -CCCCCCCCC1=CC=C(C=C1)C(CC(=O)C=O)O TP_Fin_25 0.000144 bt0063 6 0.0 CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)N)O -CCCCCCCC(C1=CC=C(C=C1)CCC(=O)C=O)O TP_Fin_26 0.000144 bt0063 6 0.0 CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(=O)C=O)O TP_Fin_27 0.000144 bt0063 6 0.0 CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)N)O -CCCCCCCCC1=CC=C(C=C1)C(CC(=O)C(=O)[O-])O TP_Fin_28 0.0001296 bt0003 7 0.0 CCCCCCCCC1=CC=C(C=C1)C(CC(=O)C=O)O -CCCCCCCCC1=CC=C(C=C1)CC(C(=O)C(=O)[O-])O TP_Fin_29 0.0001296 bt0003 7 0.0 CCCCCCCCC1=CC=C(C=C1)CC(C(=O)C=O)O -CCCCCCCC(C1=CC=C(C=C1)CCC(=O)C(=O)[O-])O TP_Fin_30 0.00011520000000000001 bt0063,bt0003 7 0.0 CCCCCCCC(C1=CC=C(C=C1)CCC(C(=O)[O-])N)O,CCCCCCCC(C1=CC=C(C=C1)CCC(=O)C=O)O -CCCCCCCCC1=CC=C(C=C1)C(=O)[O-] TP_Fin_31 0.00010368000000000001 bt0352,bt0003 8 0.0 CCCCCCCCC1=CC=C(C=C1)C(CC(=O)C(=O)[O-])O,CCCCCCCCC1=CC=C(C=C1)C=O -CCCCCCCCC1=CC=C(C=C1)C=O TP_Fin_32 0.00010368000000000001 bt0352 8 0.8 CCCCCCCCC1=CC=C(C=C1)C(CC(=O)C(=O)[O-])O -CC(=O)C(=O)[O-] TP_Fin_33 0.00010368000000000001 bt0352 8 0.8 CCCCCCCCC1=CC=C(C=C1)C(CC(=O)C(=O)[O-])O -CCCCCCCCC1=CC=C(C=C1)CC(C(=O)[O-])O TP_Fin_34 9.072e-05 bt0082 8 0.0 CCCCCCCCC1=CC=C(C=C1)CC(C(=O)C(=O)[O-])O -CCCCCCCC(C1=CC=C(C=C1)CCC(=O)[O-])O TP_Fin_35 8.064e-05 bt0082 8 0.0 CCCCCCCC(C1=CC=C(C=C1)CCC(=O)C(=O)[O-])O -CCCCCCCCC1=CC=C(C=C1)C(CC(=O)[O-])O TP_Fin_36 5.1840000000000005e-05 bt0082 8 0.0 CCCCCCCCC1=CC=C(C=C1)C(CC(=O)C(=O)[O-])O -CCCCCCCCC1=CC=C(C=C1)C(CCN)O TP_Fin_37 3.840000000000001e-05 bt0051 7 0.1 CCCCCCCCC1=CC=C(C=C1)C(CC(C(=O)[O-])N)O -CCCCCCCC(=O)C1=CC=C(C=C1)CCC(=O)C=O TP_Fin_38 2.8800000000000002e-05 bt0002 7 0.2 CCCCCCCC(C1=CC=C(C=C1)CCC(=O)C=O)O -CCCCCCCC(=O)C1=CC=C(C=C1)CCC(=O)C(=O)[O-] TP_Fin_39 2.5920000000000003e-05 bt0003 8 0.1 CCCCCCCC(=O)C1=CC=C(C=C1)CCC(=O)C=O -CC(=O)[O-] TP_Fin_40 2.0736000000000003e-05 bt0082 9 0.0 CC(=O)C(=O)[O-] -CCCCCCCC(=O)C1=CC=C(C=C1)CCC(=O)[O-] TP_Fin_41 1.8144e-05 bt0082 9 0.1 CCCCCCCC(=O)C1=CC=C(C=C1)CCC(=O)C(=O)[O-] -CCCCCCCCC1=CC=C(C=C1)C(=O)CC(=O)C=O TP_Fin_42 1.4400000000000001e-05 bt0002 7 0.1 CCCCCCCCC1=CC=C(C=C1)C(CC(=O)C=O)O -CCCCCCCCC1=CC=C(C=C1)CC(=O)C(=O)C=O TP_Fin_43 1.4400000000000001e-05 bt0002 7 0.1 CCCCCCCCC1=CC=C(C=C1)CC(C(=O)C=O)O -CC(=O)C=O TP_Fin_44 1.4400000000000001e-05 bt0373 8 1.0 CCCCCCCCC1=CC=C(C=C1)C(=O)CC(=O)C=O -CCCCCCCCC1=CC=C(C=C1)C(=O)CC(=O)C(=O)[O-] TP_Fin_45 1.2960000000000001e-05 bt0003 8 0.0 CCCCCCCCC1=CC=C(C=C1)C(=O)CC(=O)C=O -CCCCCCCCC1=CC=C(C=C1)CC(=O)C(=O)C(=O)[O-] TP_Fin_46 1.2960000000000001e-05 bt0003 8 0.0 CCCCCCCCC1=CC=C(C=C1)CC(=O)C(=O)C=O -CCCCCCCCC1=CC=C(C=C1)CC(=O)C(=O)[O-] TP_Fin_47 9.072e-06 bt0002,bt0082 9 0.1 CCCCCCCCC1=CC=C(C=C1)CC(C(=O)[O-])O,CCCCCCCCC1=CC=C(C=C1)CC(=O)C(=O)C(=O)[O-] -CCCCCCCCC1=CC=C(C=C1)C(=O)CCN TP_Fin_48 7.680000000000003e-06 bt0002 8 0.2 CCCCCCCCC1=CC=C(C=C1)C(CCN)O -CCCCCCCCC1=CC=C(C=C1)CC(=O)[O-] TP_Fin_49 6.3504e-06 bt0082 10 0.7 CCCCCCCCC1=CC=C(C=C1)CC(=O)C(=O)[O-] -CCCCCCCCC1=CC=C(C=C1)C(=O)CC(=O)[O-] TP_Fin_50 5.184000000000001e-06 bt0082 9 0.0 CCCCCCCCC1=CC=C(C=C1)C(=O)CC(=O)C(=O)[O-] -/// Pathway name: Irb, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/65f18c08-02d6-4cf1-aad3-98884908ceb8 -SMILES name combined_probability rules generation probability parent -CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 Irb 1 0 1 -CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_1 0.7 bt0430 1 0.7 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4 TP_Irb_2 0.5 bt0391 1 0.5 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 TP_Irb_3 0.4 bt0242 1 0.4 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 TP_Irb_4 0.4 bt0002 2 1.0 CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Irb_5 0.3 bt0430 2 0.1 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4 -C1CCC(C1)C(=O)[O-] TP_Irb_6 0.3 bt0430 2 0.6 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4 -CCCCC(=O)[O-] TP_Irb_7 0.3 bt0430 2 0.6 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4 -C1CCC(C1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_8 0.3 bt0430 2 0.6 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4 -CCCCC(=NC1(CCC(C1)O)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_9 0.24 bt0430 2 0.1 CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCC(C4)O TP_Irb_10 0.24 bt0391 2 0.0 CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCCC(=NC1(CCC(=O)C1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_11 0.24 bt0430,bt0002 3 0.6 CCCCC1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5,CCCCC(=NC1(CCC(C1)O)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 -CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O TP_Irb_12 0.2 bt0242 1 0.2 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCCC2)C(=O)N1 TP_Irb_13 0.2 bt0243 1 0.2 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O TP_Irb_14 0.2 bt0243 1 0.2 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC(=O)N(C(=O)C1CCCC1)C(C2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O TP_Irb_15 0.2 Eawag-Soil-0033 2 0.4 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4 -CCCC(=O)C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 TP_Irb_16 0.2 bt0002 2 1.0 CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCC(=O)C4 TP_Irb_17 0.2 bt0391 3 0.5 CCCCC1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCCC1=NC2(CC(C(=O)C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 TP_Irb_18 0.16000000000000003 bt0242 3 0.4 CCCCC1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCCC1=NC2(CCC(=O)C2)C(=O)N1 TP_Irb_19 0.16000000000000003 bt0243 3 0.4 CCCCC1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN TP_Irb_20 0.15 bt0067 3 0.1 CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -C1CC(CC1C(=O)[O-])O TP_Irb_21 0.144 bt0430 3 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCC(C4)O -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CNC(=O)C4CCC(C4)O TP_Irb_22 0.144 bt0430 3 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCC(C4)O -CCCCC(=NC1(CCCC1)C(=O)[O-])N TP_Irb_23 0.13999999999999999 bt0063 2 0.2 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 -CCCC(C(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O TP_Irb_24 0.12 bt0430 2 0.1 CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O -CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4)O TP_Irb_25 0.12 bt0391 2 0.0 CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O -CCCC(C1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O TP_Irb_26 0.12 bt0242 3 0.3 CCCCC1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCCC(=O)NC(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Irb_27 0.12 Eawag-Soil-0033,bt0430 3 0.4 CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(C(=O)C1CCCC1)C(C2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O -C1CCC(C1)C(=O)NC(C2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O TP_Irb_28 0.12 Eawag-Soil-0033,bt0430 3 0.4 C1CCC(C1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=O)N(C(=O)C1CCCC1)C(C2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O -CCCC(=O)C(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_29 0.12 bt0430,bt0002 3 0.6 CCCC(=O)C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5,CCCC(C(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O -C1CC(=O)CC1C(=O)[O-] TP_Irb_30 0.12 bt0430 4 0.6 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCC(=O)C4 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CNC(=O)C4CCC(=O)C4 TP_Irb_31 0.12 bt0430 4 0.6 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCC(=O)C4 -CCCC(=O)C1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 TP_Irb_32 0.12 bt0002 4 1.0 CCCC(C1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N TP_Irb_33 0.1 bt0350 1 0.1 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_34 0.1 bt0350 1 0.1 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCCC2)C(=O)N1C(C3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O TP_Irb_35 0.1 Eawag-Soil-0033 1 0.1 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC(=O)NC(=O)C1CCCC1 TP_Irb_36 0.1 bt0391,bt0219 2 0.0 CCCCC1=NC2(CCCC2)C(=O)N1,CCCCC(=O)N(C(=O)C1CCCC1)C(C2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O -CCCC(=O)C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4 TP_Irb_37 0.1 bt0391 3 0.5 CCCC(=O)C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCCC(=NC1(CC(C(=O)C1)O)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_38 0.09600000000000002 bt0430 4 0.2 CCCCC1=NC2(CC(C(=O)C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CC(C(=O)C4)O TP_Irb_39 0.09600000000000002 bt0391 4 0.6 CCCCC1=NC2(CC(C(=O)C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCCC(=NC1(CCC(=O)C1)C(=O)[O-])N TP_Irb_40 0.09600000000000002 bt0067 4 0.2 CCCCC1=NC2(CCC(=O)C2)C(=O)N1 -CCCCC(=O)N(C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)C(=O)C4CCC(C4)O TP_Irb_41 0.096 Eawag-Soil-0033 3 0.4 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCC(C4)O -CCCCC(=O)N TP_Irb_42 0.09 bt0243 3 0.3 CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -C1CCC(C1)C(=O)N TP_Irb_43 0.09 bt0243 3 0.3 C1CCC(C1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 -CCCCC1=NC2(CCC(C2)O)C(=O)N1 TP_Irb_44 0.08000000000000002 bt0242 2 0.0 CCCCC1=NC2(CCCC2)C(=O)N1 -CCCCC(=O)N(C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)C(=O)C4CCC(=O)C4 TP_Irb_45 0.08000000000000002 Eawag-Soil-0033 4 0.4 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCC(=O)C4 -CCCCC(=O)NC(=O)C1CCC(=O)C1 TP_Irb_46 0.08000000000000002 bt0391 4 0.2 CCCCC1=NC2(CCC(=O)C2)C(=O)N1 -CCCC(C(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Irb_47 0.072 bt0430 3 0.0 CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4)O -CCCC(C(=O)[O-])O TP_Irb_48 0.072 bt0430 3 0.0 CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCCC4)O -CCCC(C(=NC1(CCC(=O)C1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O TP_Irb_49 0.072 bt0430 4 0.2 CCCC(C1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O -CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4CCC(=O)C4)O TP_Irb_50 0.072 bt0391 4 0.0 CCCC(C1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O -/// Pathway name: Ket, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/6e474a4e-79be-451d-afa2-cc62e83bf4a0 -SMILES name combined_probability rules generation probability parent -CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 Ket 1 0 1 -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2C(CC1(C#C)O)O TP_Ket_1 0.5 bt0242 1 0.5 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C(CCC4=CC(=O)CC(C43)O)C2CCC1(C#C)O TP_Ket_2 0.4 bt0242 1 0.4 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4CC(C3C2CCC1(C#C)O)O TP_Ket_3 0.4 bt0242 1 0.4 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4C(CC3C2CCC1(C#C)O)O TP_Ket_4 0.4 bt0242 1 0.4 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(C21CC)O)O TP_Ket_5 0.4 bt0242 1 0.4 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2CCC1(C#C)O TP_Ket_6 0.4 bt0002 2 1.0 CCC12CC(=C)C3C(CCC4=CC(=O)CC(C43)O)C2CCC1(C#C)O -CCC12CC(=C)C3C4CCC(=O)C=C4CC(=O)C3C2CCC1(C#C)O TP_Ket_7 0.4 bt0002 2 1.0 CCC12CC(=C)C3C4CCC(=O)C=C4CC(C3C2CCC1(C#C)O)O -CCC12CC(=C)C3C4CCC(=O)C=C4C(=O)CC3C2CCC1(C#C)O TP_Ket_8 0.4 bt0002 2 1.0 CCC12CC(=C)C3C4CCC(=O)C=C4C(CC3C2CCC1(C#C)O)O -C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O TP_Ket_9 0.4 bt0002 2 1.0 C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(C21CC)O)O -CCC12CC(=C)C3C(CCC(=CC(=O)[O-])C3C(=O)C)C2CCC1(C#C)O TP_Ket_10 0.32000000000000006 bt0373 3 0.8 CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2CCC1(C#C)O -CCC12CC(=C)C3C(CCC(=CC(=O)C)C3C(=O)[O-])C2CCC1(C#C)O TP_Ket_11 0.32000000000000006 bt0373 3 0.8 CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2CCC1(C#C)O -CCC12CC(=C)C3C4CCC(=O)C=C4CC(=O)C3C2C(CC1(C#C)O)O TP_Ket_12 0.2 bt0242 3 0.5 CCC12CC(=C)C3C4CCC(=O)C=C4CC(=O)C3C2CCC1(C#C)O -CCC12CC(=C)C3C4CCC(=O)C=C4C(=O)CC3C2C(CC1(C#C)O)O TP_Ket_13 0.2 bt0242 3 0.5 CCC12CC(=C)C3C4CCC(=O)C=C4C(=O)CC3C2CCC1(C#C)O -CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2C(CC1(C#C)O)O TP_Ket_14 0.16000000000000003 bt0242 3 0.4 CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2CCC1(C#C)O -C#CC1(CCC2C3C(=O)CC4=CC(=O)CCC4C3C(=C)C(C21CC)O)O TP_Ket_15 0.16000000000000003 bt0242 3 0.4 CCC12CC(=C)C3C4CCC(=O)C=C4CC(=O)C3C2CCC1(C#C)O -CCC12CC(=C)C3C4C(=CC(=O)CC4O)CC(=O)C3C2CCC1(C#C)O TP_Ket_16 0.16000000000000003 bt0242 3 0.4 CCC12CC(=C)C3C4CCC(=O)C=C4CC(=O)C3C2CCC1(C#C)O -C#CC1(CCC2C3CC(=O)C4=CC(=O)CCC4C3C(=C)C(C21CC)O)O TP_Ket_17 0.16000000000000003 bt0242 3 0.4 CCC12CC(=C)C3C4CCC(=O)C=C4C(=O)CC3C2CCC1(C#C)O -CCC12CC(=C)C3C(CC(=O)C4=CC(=O)CC(C43)O)C2CCC1(C#C)O TP_Ket_18 0.16000000000000003 bt0242 3 0.4 CCC12CC(=C)C3C4CCC(=O)C=C4C(=O)CC3C2CCC1(C#C)O -C#CC1(CC(C2C3CCC4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O)O TP_Ket_19 0.16000000000000003 bt0242 3 0.4 C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O -C#CC1(CCC2C3C(=O)CC4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O TP_Ket_20 0.16000000000000003 bt0002 4 1.0 C#CC1(CCC2C3C(=O)CC4=CC(=O)CCC4C3C(=C)C(C21CC)O)O -CCC12CC(=C)C3C4C(=CC(=O)CC4=O)CC(=O)C3C2CCC1(C#C)O TP_Ket_21 0.16000000000000003 bt0002 4 1.0 CCC12CC(=C)C3C4C(=CC(=O)CC4O)CC(=O)C3C2CCC1(C#C)O -C#CC1(CCC2C3CC(=O)C4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O TP_Ket_22 0.16000000000000003 bt0002 4 1.0 C#CC1(CCC2C3CC(=O)C4=CC(=O)CCC4C3C(=C)C(C21CC)O)O -CCC12CC(=C)C3C(CC(=O)C4=CC(=O)CC(=O)C43)C2CCC1(C#C)O TP_Ket_23 0.16000000000000003 bt0002 4 1.0 CCC12CC(=C)C3C(CC(=O)C4=CC(=O)CC(C43)O)C2CCC1(C#C)O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2C(=O)CC1(C#C)O TP_Ket_24 0.15 bt0002 2 0.3 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2C(CC1(C#C)O)O -CCC12CC(=C)C3C(CCC(=CC(=O)[O-])C3C(=O)C)C2C(CC1(C#C)O)O TP_Ket_25 0.12800000000000003 bt0242,bt0373 4 0.4 CCC12CC(=C)C3C(CCC(=CC(=O)[O-])C3C(=O)C)C2CCC1(C#C)O,CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2C(CC1(C#C)O)O -CCC12CC(=C)C3C(CCC(=CC(=O)C)C3C(=O)[O-])C2C(CC1(C#C)O)O TP_Ket_26 0.12800000000000003 bt0242,bt0373 4 0.4 CCC12CC(=C)C3C(CCC(=CC(=O)C)C3C(=O)[O-])C2CCC1(C#C)O,CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2C(CC1(C#C)O)O -CCC12CC(=C)C3C(C(=O)C)C(=CC(=O)[O-])CC(=O)C3C2CCC1(C#C)O TP_Ket_27 0.12800000000000003 bt0373 5 0.8 CCC12CC(=C)C3C4C(=CC(=O)CC4=O)CC(=O)C3C2CCC1(C#C)O -CCC12CC(=C)C3C(C(=CC(=O)C)CC(=O)C3C2CCC1(C#C)O)C(=O)[O-] TP_Ket_28 0.12800000000000003 bt0373 5 0.8 CCC12CC(=C)C3C4C(=CC(=O)CC4=O)CC(=O)C3C2CCC1(C#C)O -CCC12CC(=C)C3C(CC(=O)C(=CC(=O)C)C3C(=O)[O-])C2CCC1(C#C)O TP_Ket_29 0.12800000000000003 bt0373 5 0.8 CCC12CC(=C)C3C(CC(=O)C4=CC(=O)CC(=O)C43)C2CCC1(C#C)O -CCC12CC(=C)C3C(CC(=O)C(=CC(=O)[O-])C3C(=O)C)C2CCC1(C#C)O TP_Ket_30 0.12800000000000003 bt0373 5 0.8 CCC12CC(=C)C3C(CC(=O)C4=CC(=O)CC(=O)C43)C2CCC1(C#C)O -C#CC1(CCC2C3CCC4=CC(=O)CC(=O)C4C3C(=C)C(C21CC)O)O TP_Ket_31 0.12 bt0242 3 0.3 CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2CCC1(C#C)O -CCC12CC(=C)C3C4C(=CC(=O)CC4=O)CC(C3C2CCC1(C#C)O)O TP_Ket_32 0.12 bt0242 3 0.3 CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2CCC1(C#C)O -CCC12CC(=C)C3C(CC(C4=CC(=O)CC(=O)C43)O)C2CCC1(C#C)O TP_Ket_33 0.12 bt0242 3 0.3 CCC12CC(=C)C3C(CCC4=CC(=O)CC(=O)C43)C2CCC1(C#C)O -C#CC1(CCC2C3C(CC4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O)O TP_Ket_34 0.12 bt0242 3 0.3 C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O -C#CC1(CCC2C3CC(C4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O)O TP_Ket_35 0.12 bt0242 3 0.3 C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O -C#CC1(CCC2C3CCC4=CC(=O)CC(C4C3C(=C)C(=O)C21CC)O)O TP_Ket_36 0.12 bt0242 3 0.3 C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(=O)C21CC)O -C#CC1(CCC2C3CCC4=CC(=O)CC(=O)C4C3C(=C)C(=O)C21CC)O TP_Ket_37 0.12 bt0002,bt0002 4 1.0 C#CC1(CCC2C3CCC4=CC(=O)CC(=O)C4C3C(=C)C(C21CC)O)O,C#CC1(CCC2C3CCC4=CC(=O)CC(C4C3C(=C)C(=O)C21CC)O)O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O TP_Ket_38 0.1 bt0070 1 0.1 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O TP_Ket_39 0.1 bt0020 1 0.1 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -C#CC1(CCC2C3CCC(=CC(=O)[O-])C(C(=O)C)C3C(=C)C(C21CC)O)O TP_Ket_40 0.09600000000000002 bt0242 4 0.3 CCC12CC(=C)C3C(CCC(=CC(=O)[O-])C3C(=O)C)C2CCC1(C#C)O -CCC12CC(=C)C3C(C(=O)C)C(=CC(=O)[O-])CC(C3C2CCC1(C#C)O)O TP_Ket_41 0.09600000000000002 bt0242 4 0.3 CCC12CC(=C)C3C(CCC(=CC(=O)[O-])C3C(=O)C)C2CCC1(C#C)O -CCC12CC(=C)C3C(CC(C(=CC(=O)[O-])C3C(=O)C)O)C2CCC1(C#C)O TP_Ket_42 0.09600000000000002 bt0242 4 0.3 CCC12CC(=C)C3C(CCC(=CC(=O)[O-])C3C(=O)C)C2CCC1(C#C)O -C#CC1(CCC2C3CCC(=CC(=O)C)C(C3C(=C)C(C21CC)O)C(=O)[O-])O TP_Ket_43 0.09600000000000002 bt0242 4 0.3 CCC12CC(=C)C3C(CCC(=CC(=O)C)C3C(=O)[O-])C2CCC1(C#C)O -CCC12CC(=C)C3C(C(=CC(=O)C)CC(C3C2CCC1(C#C)O)O)C(=O)[O-] TP_Ket_44 0.09600000000000002 bt0242 4 0.3 CCC12CC(=C)C3C(CCC(=CC(=O)C)C3C(=O)[O-])C2CCC1(C#C)O -CCC12CC(=C)C3C(CC(C(=CC(=O)C)C3C(=O)[O-])O)C2CCC1(C#C)O TP_Ket_45 0.09600000000000002 bt0242 4 0.3 CCC12CC(=C)C3C(CCC(=CC(=O)C)C3C(=O)[O-])C2CCC1(C#C)O -C#CC1(CCC2C3CCC(=CC(=O)[O-])C(C(=O)C)C3C(=C)C(=O)C21CC)O TP_Ket_46 0.09600000000000002 bt0002 5 0.8 C#CC1(CCC2C3CCC(=CC(=O)[O-])C(C(=O)C)C3C(=C)C(C21CC)O)O -C#CC1(CCC2C3CCC(=CC(=O)C)C(C3C(=C)C(=O)C21CC)C(=O)[O-])O TP_Ket_47 0.09600000000000002 bt0002 5 0.8 C#CC1(CCC2C3CCC(=CC(=O)C)C(C3C(=C)C(C21CC)O)C(=O)[O-])O -CCC12CC(=C)C3C(CCC4=CC(=O)CC(C43)O)C2C(CC1(C#C)O)O TP_Ket_48 0.08000000000000002 bt0242 2 0.0 CCC12CC(=C)C3C(CCC4=CC(=O)CC(C43)O)C2CCC1(C#C)O -CCC12CC(=C)C3C4C(=CC(=O)CC4O)CC(C3C2CCC1(C#C)O)O TP_Ket_49 0.08000000000000002 bt0242,bt0242 2 0.2 CCC12CC(=C)C3C(CCC4=CC(=O)CC(C43)O)C2CCC1(C#C)O,CCC12CC(=C)C3C4CCC(=O)C=C4CC(C3C2CCC1(C#C)O)O -C#CC1(CCC2C3CCC4=CC(=O)CC(C4C3C(=C)C(C21CC)O)O)O TP_Ket_50 0.08000000000000002 bt0242 2 0.2 CCC12CC(=C)C3C(CCC4=CC(=O)CC(C43)O)C2CCC1(C#C)O -/// Pathway name: Lum, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/413afae3-892b-42e7-92eb-0730d0f86c07 -SMILES name combined_probability rules generation probability parent -CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O Lum 1 0 1 -CC1=CC(=C(C(=C1)CC(=O)O)O)O TP_Lum_1 0.9 bt0374 1 0.9 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -C1=CC(=C(C(=C1)Cl)N)F TP_Lum_2 0.9 bt0374 1 0.9 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F TP_Lum_3 0.1 Eawag-Soil-0009 1 0.1 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)[N+](=O)[O-] TP_Lum_4 0.1 Eawag-Soil-0009 1 0.1 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -C1=C(C(=C(C=C1[N+](=O)[O-])F)N)Cl TP_Lum_5 0.1 bt0374 2 1.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F -C1=C(C(=C(C=C1N)F)N)Cl TP_Lum_6 0.06 bt0080 3 0.6 C1=C(C(=C(C=C1[N+](=O)[O-])F)N)Cl -CC(=O)NC1=CC(=C(C(=C1)Cl)N)F TP_Lum_7 0.024 Eawag-Soil-0008 4 0.4 C1=C(C(=C(C=C1N)F)N)Cl -CC(=O)NC1=C(C=C(C=C1Cl)N)F TP_Lum_8 0.024 Eawag-Soil-0008 4 0.4 C1=C(C(=C(C=C1N)F)N)Cl -CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F)[N+](=O)[O-] TP_Lum_9 0.010000000000000002 Eawag-Soil-0009,Eawag-Soil-0009 2 0.1 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F,CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)[N+](=O)[O-] -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F TP_Lum_10 0.010000000000000002 bt0080 2 0.1 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F -CC(=O)NC1=C(C=C(C=C1Cl)[N+](=O)[O-])F TP_Lum_11 0.010000000000000002 Eawag-Soil-0008 3 0.1 C1=C(C(=C(C=C1[N+](=O)[O-])F)N)Cl -CC(=O)NC1=CC(=C(C(=C1)Cl)NC(=O)C)F TP_Lum_12 0.0048000000000000004 Eawag-Soil-0008,Eawag-Soil-0008 5 0.2 CC(=O)NC1=CC(=C(C(=C1)Cl)N)F,CC(=O)NC1=C(C=C(C=C1Cl)N)F -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F TP_Lum_13 0.004000000000000001 Eawag-Soil-0008 3 0.4 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F -CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F)[N+](=O)[O-] TP_Lum_14 0.0010000000000000002 Eawag-Soil-0009 3 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F -CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F)[N+](=O)[O-] TP_Lum_15 0.00040000000000000013 Eawag-Soil-0009 4 0.1 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F -CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F)N TP_Lum_16 0.00020000000000000006 bt0080 4 0.2 CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F)[N+](=O)[O-] -CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F)N TP_Lum_17 4.000000000000002e-05 bt0080,Eawag-Soil-0008 5 0.1 CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F)[N+](=O)[O-],CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F)N -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F TP_Lum_18 0.0 bt0005,bt0042,bt0065,bt0065 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl TP_Lum_19 0.0 bt0005,bt0042,bt0065,bt0065 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F -CC1=C(C(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)O)O TP_Lum_20 0.0 bt0005,bt0042,bt0065 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O,CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)[N+](=O)[O-],CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)N -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F TP_Lum_21 0.0 bt0029 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F TP_Lum_22 0.0 bt0242 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -C1=CC(=C(C(=C1)Cl)NC2=CC=C(C=C2CC(=O)O)CO)F TP_Lum_23 0.0 bt0036 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -C(C(=O)O)C(=O)[O-] TP_Lum_24 0.0 bt0351,bt0351 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,C1=C(CC(=O)O)C(=C(C=C1CO)O)O -CC=CC(CC(=O)O)C(=O)C(=O)[O-] TP_Lum_25 0.0 bt0351 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O -C(=O)[O-] TP_Lum_26 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl,CC1=CC(=C(C(=C1)C(C(=O)O)O)O)O,C1=C(CC(=O)O)C(=C(C=C1CO)O)O,CC1=C(C(=C(C(=C1)O)O)CC(=O)O)O,C1=C(C(=C(C(=C1F)N)Cl)O)O,C1=C(C(=C(C(=C1Cl)N)F)O)O,CC(=O)NC1=C(C=C(C(=C1F)O)O)Cl -C=C(C)CC(=O)C(=O)[O-] TP_Lum_27 0.0 bt0351,bt0351 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,CC1=CC(=C(C(=C1)C(C(=O)O)O)O)O -CC1=CC(=C(C(=C1)C(C(=O)O)O)O)O TP_Lum_28 0.0 bt0242,bt0374,bt0374 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F -C1=C(CC(=O)O)C(=C(C=C1CO)O)O TP_Lum_29 0.0 bt0036,bt0374 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,C1=CC(=C(C(=C1)Cl)NC2=CC=C(C=C2CC(=O)O)CO)F -CC1=C(C(=C(C(=C1)O)O)CC(=O)O)O TP_Lum_30 0.0 bt0064 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O -C1=C(C(=C(C(=C1F)N)Cl)O)O TP_Lum_31 0.0 bt0005,bt0042,bt0065,bt0065,bt0374 2 0.0 C1=CC(=C(C(=C1)Cl)N)F,C1=C(C(=C(C=C1[N+](=O)[O-])F)N)Cl,C1=C(C(=C(C=C1N)F)N)Cl,CC(=O)NC1=CC(=C(C(=C1)Cl)N)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F -C1=C(C(=C(C(=C1Cl)N)F)O)O TP_Lum_32 0.0 bt0005,bt0042,bt0065,bt0065,bt0374,bt0067 2 0.0 C1=CC(=C(C(=C1)Cl)N)F,C1=C(C(=C(C=C1[N+](=O)[O-])F)N)Cl,C1=C(C(=C(C=C1N)F)N)Cl,CC(=O)NC1=CC(=C(C(=C1)Cl)N)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl,CC(=O)NC1=C(C=C(C(=C1F)O)O)Cl -C1=CC(=C(C=C1)N)F TP_Lum_33 0.0 bt0029,bt0374 2 0.0 C1=CC(=C(C(=C1)Cl)N)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NO)F TP_Lum_34 0.0 bt0078 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F -CC1=CC=C(C(=C1)CC(=O)O)NC2=CC=C(C=C2F)[N+](=O)[O-] TP_Lum_35 0.0 bt0029,Eawag-Soil-0009 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F -CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F TP_Lum_36 0.0 bt0242,Eawag-Soil-0009 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])F,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F -CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)NO TP_Lum_37 0.0 bt0078 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)[N+](=O)[O-] -CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)N TP_Lum_38 0.0 bt0080,bt0035 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)[N+](=O)[O-],CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)NO -CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F)[N+](=O)[O-] TP_Lum_39 0.0 bt0029,Eawag-Soil-0009 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)[N+](=O)[O-],CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F -CC1=CC(=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F)[N+](=O)[O-] TP_Lum_40 0.0 bt0242,Eawag-Soil-0009 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)[N+](=O)[O-],CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F -C1=C(C(=C(C=C1NO)F)N)Cl TP_Lum_41 0.0 bt0078,bt0374 3 0.0 C1=C(C(=C(C=C1[N+](=O)[O-])F)N)Cl,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NO)F -C1=C(C(=C(C=C1[N+](=O)[O-])F)O)Cl TP_Lum_42 0.0 bt0388 3 0.0 C1=C(C(=C(C=C1[N+](=O)[O-])F)N)Cl -C1=C(C=C(C(=C1)N)F)[N+](=O)[O-] TP_Lum_43 0.0 bt0029,bt0374 3 0.0 C1=C(C(=C(C=C1[N+](=O)[O-])F)N)Cl,CC1=CC=C(C(=C1)CC(=O)O)NC2=CC=C(C=C2F)[N+](=O)[O-] -C1=C(C=C(C(=C1)N)F)N TP_Lum_44 0.0 bt0029,bt0080,bt0067,bt0067 4 0.0 C1=C(C(=C(C=C1N)F)N)Cl,C1=C(C=C(C(=C1)N)F)[N+](=O)[O-],CC(=O)NC1=CC=C(C(=C1)F)N,CC(=O)NC1=CC=C(C=C1F)N -N TP_Lum_45 0.0 bt0065,bt0065,bt0065,bt0065,bt0065,bt0065,bt0065,bt0065,bt0065,bt0065,bt0065,bt0065 4 0.0 C1=C(C(=C(C=C1N)F)N)Cl,CC(=O)NC1=C(C=C(C=C1Cl)N)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F,CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F)[N+](=O)[O-],CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)N)F)N,CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F)N,C1=CC(=C(C=C1)N)F,CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)N,C1=C(C=C(C(=C1)N)F)[N+](=O)[O-],C1=C(C=C(C(=C1)N)F)N,CC(=O)NC1=CC=C(C(=C1)F)N,CC(=O)NC1=CC=C(C=C1F)N -CC(=O)[O-] TP_Lum_46 0.0 bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0027,bt0067,bt0067 5 0.0 CC(=O)NC1=CC(=C(C(=C1)Cl)N)F,CC(=O)NC1=C(C=C(C=C1Cl)N)F,CC(=O)NC1=C(C=C(C=C1Cl)[N+](=O)[O-])F,CC(=O)NC1=CC(=C(C(=C1)Cl)NC(=O)C)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F,CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F)[N+](=O)[O-],CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F)N,CC(=O)NC1=CC=C(C(=C1)F)N,CC(=O)N,CC(=O)NC1=CC=C(C=C1F)N,CC(=O)NC1=C(C=C(C(=C1F)O)O)Cl -CC(=O)NC1=CC=C(C(=C1)F)N TP_Lum_47 0.0 bt0029,Eawag-Soil-0008 5 0.0 CC(=O)NC1=CC(=C(C(=C1)Cl)N)F,C1=C(C=C(C(=C1)N)F)N -CC(=O)N TP_Lum_48 0.0 bt0065,bt0065,bt0065,bt0065,bt0065,bt0065,bt0065 5 0.0 CC(=O)NC1=CC(=C(C(=C1)Cl)N)F,CC(=O)NC1=CC(=C(C(=C1)Cl)NC(=O)C)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F,CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F)[N+](=O)[O-],CC1=CC(=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)NC(=O)C)F)N,CC(=O)NC1=CC=C(C(=C1)F)N,CC(=O)NC1=CC=C(C=C1F)N -CC(=O)NC1=CC=C(C=C1F)N TP_Lum_49 0.0 bt0029,Eawag-Soil-0008 5 0.0 CC(=O)NC1=C(C=C(C=C1Cl)N)F,C1=C(C=C(C(=C1)N)F)N -CC(=O)NC1=C(C=C(C(=C1F)O)O)Cl TP_Lum_50 0.0 bt0065,bt0042,bt0065 5 0.0 CC(=O)NC1=C(C=C(C=C1Cl)N)F,CC(=O)NC1=C(C=C(C=C1Cl)[N+](=O)[O-])F,CC(=O)NC1=CC(=C(C(=C1)Cl)NC(=O)C)F -/// Pathway name: Mir, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/b82744b4-cbb4-42c4-bfaa-1598978d7a20 -SMILES name combined_probability rules generation probability parent -CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 Mir 1 0 1 -CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 TP_Mir_1 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -C=O TP_Mir_2 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2 TP_Mir_3 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O TP_Mir_4 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 TP_Mir_5 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 TP_Mir_6 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC(=O)[O-] TP_Mir_7 0.18 bt0003 2 0.6 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -CNCCN1C(C2=C(C=CC=C2)CC3=CC=CN=C31)C(=O)[O-] TP_Mir_8 0.15 bt0003 2 0.5 CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 -CN(CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1)CC(=O)[O-] TP_Mir_9 0.09 bt0003 2 0.3 CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 -CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)OC(=O)C1 TP_Mir_10 0.06 bt0071 2 0.2 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 -CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)OC1 TP_Mir_11 0.06 bt0071 2 0.2 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 -CN(CC=O)CC1C2=C(C=CC=C2)C(C3=CC=CN=C3N1)O TP_Mir_12 0.03 bt0242 2 0.1 CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 -C1=CC2=C(C=C1)C(CNCC=O)NC3=NC=CC=C3C2 TP_Mir_13 0.03 bt0063 2 0.0 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2 -C1=CC2=C(C=C1)C(C=O)N(CCN)C3=NC=CC=C3C2 TP_Mir_14 0.03 bt0063 2 0.1 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2 -C1=CC2=C(C=C1)C(CN)N(CC=O)C3=NC=CC=C3C2 TP_Mir_15 0.03 bt0063,bt0063 2 0.1 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2,CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 TP_Mir_16 0.03 bt0063 2 0.1 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2 -CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 TP_Mir_17 0.03 bt0063 2 0.0 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -C(=O)C=O TP_Mir_18 0.03 bt0063 2 0.0 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -CNCC1C2=C(C=CC=C2)C(C3=CC=CN=C3N1CC=O)O TP_Mir_19 0.03 bt0242 2 0.1 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -C1=CC2=C(C=C1)C(C=O)N(CC=O)C3=NC=CC=C3C2 TP_Mir_20 0.03 bt0063 2 0.1 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -CN TP_Mir_21 0.03 bt0063 2 0.1 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -CNCC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2NCC=O TP_Mir_22 0.03 bt0063 2 0.1 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -CN1CCNC2=NC=CC=C2C(C3=C(C=CC=C3)C(=O)C1)O TP_Mir_23 0.03 bt0242 2 0.1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 -C(=O)C(=O)[O-] TP_Mir_24 0.020999999999999998 bt0003 3 0.1 C(=O)C=O -N TP_Mir_25 0.020999999999999998 bt0063 3 0.1 CN -C1=CC2=C(C=C1)C(C=O)N(CC(=O)[O-])C3=NC=CC=C3C2 TP_Mir_26 0.018 bt0063 3 0.1 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC(=O)[O-] -CNCC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2NCC(=O)[O-] TP_Mir_27 0.018 bt0063 3 0.1 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC(=O)[O-] -C1=CC2=C(C=C1)C(CN)N(CC(=O)[O-])C3=NC=CC=C3C2 TP_Mir_28 0.018 bt0063 3 0.1 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC(=O)[O-] -CNCC1C2=C(C=CC=C2)C(C3=CC=CN=C3N1CC(=O)[O-])O TP_Mir_29 0.018 bt0003 3 0.0 CNCC1C2=C(C=CC=C2)C(C3=CC=CN=C3N1CC=O)O -CN(CCNC1=NC=CC=C1CC2=C(C=CC=C2)O)CC(=O)[O-] TP_Mir_30 0.012 bt0024 3 0.2 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)OC(=O)C1 -CN(CCNC1=NC=CC=C1CC2=C(C=CC=C2)C(=O)[O-])CO TP_Mir_31 0.012 bt0024 3 0.2 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)OC1 -CN(CC1C2=C(C=CC=C2)C(C3=CC=CN=C3N1)O)CC(=O)[O-] TP_Mir_32 0.012 bt0003 3 0.0 CN(CC=O)CC1C2=C(C=CC=C2)C(C3=CC=CN=C3N1)O -C1=CC2=C(C=C1)C(C=O)NC3=NC=CC=C3C2 TP_Mir_33 0.009 bt0063 3 0.0 CN(CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1)CC(=O)[O-] -CN(CC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2N)CC(=O)[O-] TP_Mir_34 0.009 bt0063 3 0.1 CN(CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1)CC(=O)[O-] -CNCC(=O)[O-] TP_Mir_35 0.009 bt0063 3 0.1 CN(CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1)CC(=O)[O-] -C1=CC2=C(C=C1)C(CNCC(=O)[O-])NC3=NC=CC=C3C2 TP_Mir_36 0.009 bt0063,bt0003 3 0.1 CN(CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1)CC(=O)[O-],C1=CC2=C(C=C1)C(CNCC=O)NC3=NC=CC=C3C2 -C1=CC2=C(C=C1)C(C(=O)[O-])N(CCN)C3=NC=CC=C3C2 TP_Mir_37 0.009 bt0003 3 0.0 C1=CC2=C(C=C1)C(C=O)N(CCN)C3=NC=CC=C3C2 -C1=CC2=C(C=C1)C(C(=O)[O-])N(CC=O)C3=NC=CC=C3C2 TP_Mir_38 0.009 bt0003 3 0.0 C1=CC2=C(C=C1)C(C=O)N(CC=O)C3=NC=CC=C3C2 -C(=O)(C(=O)[O-])[O-] TP_Mir_39 0.006299999999999999 bt0003 4 0.3 C(=O)C(=O)[O-] -CNCC(=O)OC1=C(C=CC=C1)CC2=CC=CN=C2NCC=O TP_Mir_40 0.006 bt0063 3 0.1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)OC(=O)C1 -CN(CC=O)CC(=O)OC1=C(C=CC=C1)CC2=CC=CN=C2N TP_Mir_41 0.006 bt0063 3 0.1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)OC(=O)C1 -C1=CC2=C(C=C1)OC(=O)CNCCNC3=NC=CC=C3C2 TP_Mir_42 0.006 bt0063,bt0071 3 0.1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)OC(=O)C1,C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 -CNCCNC1=NC=CC=C1CC2=C(C=CC=C2)OC(=O)C=O TP_Mir_43 0.006 bt0063 3 0.1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)OC(=O)C1 -CNCCNC1=NC=CC=C1CC2=C(C=CC=C2)C(=O)OC=O TP_Mir_44 0.006 bt0063 3 0.1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)OC1 -C1=CC2=C(C=C1)C(=O)OCNCCNC3=NC=CC=C3C2 TP_Mir_45 0.006 bt0063,bt0071 3 0.1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)OC1,C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 -CNCOC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2NCC=O TP_Mir_46 0.006 bt0063 3 0.1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)OC1 -CN(CC=O)COC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2N TP_Mir_47 0.006 bt0063 3 0.1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)OC1 -C1=CC2=C(C=C1)C(CN)NC3=NC=CC=C3C2 TP_Mir_48 0.006 bt0063,bt0063 3 0.1 C1=CC2=C(C=C1)C(CN)N(CC=O)C3=NC=CC=C3C2,CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 -C1=CC(=C(C=C1)C(=O)CN)CC2=CC=CN=C2NCC=O TP_Mir_49 0.006 bt0063 3 0.2 C1=CC2=C(C=C1)C(CN)N(CC=O)C3=NC=CC=C3C2 -CNCC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2N TP_Mir_50 0.006 bt0063 3 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 -/// Pathway name: Ola, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/c90a147e-2e7e-4811-b7c1-c0d6abbf8966 -SMILES name combined_probability rules generation probability parent -CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C Ola 1 0 1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O TP_Ola_1 0.5 bt0162 1 0.5 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CN1CCNCC1 TP_Ola_2 0.5 bt0350 1 0.5 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N3CCN(C)CC3 TP_Ola_3 0.5 bt0350 1 0.5 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC2=C(NC3=C(C=CC=C3)NC2=O)S1 TP_Ola_4 0.5 bt0350 1 0.5 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 TP_Ola_5 0.5 bt0063 1 0.5 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -C=O TP_Ola_6 0.5 bt0063 1 0.5 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 TP_Ola_7 0.5 bt0063 1 0.5 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 TP_Ola_8 0.5 bt0063 1 0.5 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC(=C(NC2=C(C=CC=C2)N)S1=O)C(=O)N3CCN(C)CC3 TP_Ola_9 0.25 bt0350 2 0.5 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O -CC1=CC2=C(NC3=C(C=CC=C3)NC2=O)S1=O TP_Ola_10 0.25 bt0350 2 0.5 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O -CN(CCN)CC=O TP_Ola_11 0.25 bt0350 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 -CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)NCCN(C)CC=O TP_Ola_12 0.25 bt0350 2 0.5 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 -CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N(CCNC)CC=O TP_Ola_13 0.25 bt0350 2 0.3 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CNCCNCC=O TP_Ola_14 0.25 bt0350 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N3CCNCC3 TP_Ola_15 0.25 bt0350 2 0.3 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 -C1CNCCN1 TP_Ola_16 0.25 bt0350 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 -CNCCNCC(=O)[O-] TP_Ola_17 0.225 bt0003 3 0.9 CNCCNCC=O -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1=O TP_Ola_18 0.2 bt0063 2 0.4 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1=O TP_Ola_19 0.2 bt0063 2 0.4 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1=O TP_Ola_20 0.2 bt0063,bt0162 2 0.4 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC(=O)[O-])S1 TP_Ola_21 0.2 bt0003 2 0.4 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CN(CCN)CC(=O)[O-] TP_Ola_22 0.2 bt0003 3 0.8 CN(CCN)CC=O -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC(=O)[O-])S1 TP_Ola_23 0.15 bt0003 2 0.3 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 TP_Ola_24 0.1 bt0065 1 0.1 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)[O-] TP_Ola_25 0.1 bt0430,bt0067 2 0.2 CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N3CCN(C)CC3,CC1=CC2=C(NC3=C(C=CC=C3)NC2=O)S1 -CC1=CC(=C(NC2=CC=C(C=C2N)[N+](=O)[O-])S1)C(=O)N3CCN(C)CC3 TP_Ola_26 0.1 Eawag-Soil-0009 2 0.2 CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N3CCN(C)CC3 -CC1=CC(=C(NC2=C(C=CC=C2N)[N+](=O)[O-])S1)C(=O)N3CCN(C)CC3 TP_Ola_27 0.1 Eawag-Soil-0009 2 0.2 CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N3CCN(C)CC3 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCN)CC=O)S1 TP_Ola_28 0.1 bt0063 2 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCNCC=O)S1 TP_Ola_29 0.1 bt0063 2 0.0 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 -CC1=CC(=C(NC2=C(C=CC=C2)N)S1=O)C(=O)N(CCNC)CC=O TP_Ola_30 0.1 bt0350 3 0.3 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1=O -CC1=CC(=C(NC2=C(C=CC=C2)N)S1=O)C(=O)NCCN(C)CC=O TP_Ola_31 0.1 bt0350 3 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1=O -CC1=CC(=C(NC2=C(C=CC=C2)N)S1=O)C(=O)N3CCNCC3 TP_Ola_32 0.1 bt0350 3 0.3 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1=O -CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N(CCNC)CC(=O)[O-] TP_Ola_33 0.1 bt0350 3 0.3 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC(=O)[O-])S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC(=O)[O-])S1=O TP_Ola_34 0.08000000000000002 bt0003 3 0.4 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1=O -CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)NCCN(C)CC(=O)[O-] TP_Ola_35 0.075 bt0003,bt0350 3 0.3 CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)NCCN(C)CC=O,CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC(=O)[O-])S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC(=O)[O-])S1=O TP_Ola_36 0.06 bt0003 3 0.3 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1=O -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCN)CC=O)S1=O TP_Ola_37 0.06 bt0063 3 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1=O -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCNCC=O)S1=O TP_Ola_38 0.06 bt0063 3 0.0 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1=O -CC1=CC(=C(N)S1=O)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 TP_Ola_39 0.05 bt0065 2 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O -CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4=O TP_Ola_40 0.05 bt0036 2 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O -CC1=CC(=C(N)S1)C(=O)N2CCN(C)CC2 TP_Ola_41 0.05 bt0065,bt0350 2 0.1 CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N3CCN(C)CC3,CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 -C1=CC(=C(C(=C1)N)O)O TP_Ola_42 0.05 bt0065,bt0350 2 0.1 CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N3CCN(C)CC3,CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 -N TP_Ola_43 0.05 bt0065 2 0.1 CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N3CCN(C)CC3 -CC1=CC(=C(NC2=CC=CC(=C2O)O)S1)C(=O)N3CCN(C)CC3 TP_Ola_44 0.05 bt0065 2 0.1 CC1=CC(=C(NC2=C(C=CC=C2)N)S1)C(=O)N3CCN(C)CC3 -C1=CC2=C(C=C1)NC3=C(C=C(CO)S3)C(=O)N2 TP_Ola_45 0.05 bt0036 2 0.1 CC1=CC2=C(NC3=C(C=CC=C3)NC2=O)S1 -CN(CCNC1=NC2=C(C=CC=C2)NC3=C1C=C(CO)S3)CC=O TP_Ola_46 0.05 bt0036 2 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 -CNCC=O TP_Ola_47 0.05 bt0063 2 0.0 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCC=O)S1 TP_Ola_48 0.05 bt0063 2 0.0 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCNC)S1 TP_Ola_49 0.05 bt0063 2 0.0 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -C(=O)C=O TP_Ola_50 0.05 bt0063 2 0.0 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -/// Pathway name: Ome, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/73c73609-851e-496b-a525-a0f2cc74e0cf -SMILES name combined_probability rules generation probability parent -CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC Ome 1 0 1 -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)O TP_Ome_1 0.5 bt0023 1 0.5 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -C=O TP_Ome_2 0.5 bt0023 1 0.5 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC TP_Ome_3 0.5 bt0023 1 0.5 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC TP_Ome_4 0.25 bt0014 2 0.5 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC TP_Ome_5 0.25 bt0014 2 0.5 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC TP_Ome_6 0.2 bt0193 1 0.2 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC TP_Ome_7 0.2 bt0193 2 0.4 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O TP_Ome_8 0.15 bt0023 2 0.3 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)O -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)O TP_Ome_9 0.12 bt0023 2 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2C)N=C1)C)OC TP_Ome_10 0.1 Eawag-Soil-0019 1 0.1 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC TP_Ome_11 0.1 bt0013 1 0.1 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC TP_Ome_12 0.1 bt0036 1 0.1 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO TP_Ome_13 0.1 bt0036 1 0.1 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC TP_Ome_14 0.1 bt0014 3 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC TP_Ome_15 0.1 bt0014 3 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)O TP_Ome_16 0.075 bt0023,bt0014 3 0.3 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC,CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O -CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)O TP_Ome_17 0.075 bt0023,bt0014 3 0.3 CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC,CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O TP_Ome_18 0.06 bt0193 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2C)N=C1)C)O TP_Ome_19 0.05 Eawag-Soil-0019 2 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)O -CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)O TP_Ome_20 0.05 bt0013 2 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)O -CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1O)CO TP_Ome_21 0.05 bt0036,bt0023 2 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)O,CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)O TP_Ome_22 0.05 bt0036 2 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)O -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2C)N=C1)C)OC TP_Ome_23 0.05 Eawag-Soil-0019 2 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)O)N2)O)C)OC TP_Ome_24 0.05 bt0013 2 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)CO)OC TP_Ome_25 0.05 bt0036 2 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=CC(=C1OC)CO TP_Ome_26 0.05 bt0036,bt0023 2 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC,CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO -CC1=C(C(=C(CS(=O)C2=N\C(=C\C(=O)[O-])\C(=C/C(=O)[O-])\N2)N=C1)C)OC TP_Ome_27 0.05 bt0254 3 0.2 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=N/C(=C(/C(=O)[O-])\N2)/C=C\C(=O)[O-])N=C1)C)OC TP_Ome_28 0.05 bt0254 3 0.2 CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)O TP_Ome_29 0.03 bt0023,bt0014 4 0.3 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC,CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)O TP_Ome_30 0.03 bt0023,bt0014 4 0.3 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC,CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2C)N=C1)C)OC TP_Ome_31 0.025 Eawag-Soil-0019 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC -CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)O)C)OC TP_Ome_32 0.025 bt0013,bt0014 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)O)N2)O)C)OC -CC1=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=CC(=C1OC)CO TP_Ome_33 0.025 bt0036 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)CO)OC TP_Ome_34 0.025 bt0036 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2C)N=C1)C)OC TP_Ome_35 0.025 Eawag-Soil-0019 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC -CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)O)C)OC TP_Ome_36 0.025 bt0013,bt0014 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)O)N2)O)C)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)CO)OC TP_Ome_37 0.025 bt0036 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC -CC1=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=CC(=C1OC)CO TP_Ome_38 0.025 bt0036 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=N\C(=C\C(=O)[O-])\C(=C/C(=O)[O-])\N2)N=C1)C)O TP_Ome_39 0.025 bt0023 4 0.2 CC1=C(C(=C(CS(=O)C2=N\C(=C\C(=O)[O-])\C(=C/C(=O)[O-])\N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2C)N=C1)C)OC TP_Ome_40 0.020000000000000004 Eawag-Soil-0019,bt0193 2 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC,CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2C)N=C1)C)OC -CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC TP_Ome_41 0.020000000000000004 bt0013,bt0193 2 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC TP_Ome_42 0.020000000000000004 bt0036 2 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC -CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO TP_Ome_43 0.020000000000000004 bt0036 2 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2C)N=C1)C)OC TP_Ome_44 0.020000000000000004 Eawag-Soil-0019,bt0193 3 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC,CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2C)N=C1)C)OC -CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)O)C)OC TP_Ome_45 0.020000000000000004 bt0013,bt0193 3 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)O)N2)O)C)OC -CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=CC(=C1OC)CO TP_Ome_46 0.020000000000000004 bt0036 3 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)CO)OC TP_Ome_47 0.020000000000000004 bt0036 3 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)(=O)C2=N\C(=C\C(=O)[O-])\C(=C/C(=O)[O-])\N2)N=C1)C)OC TP_Ome_48 0.020000000000000004 bt0254 4 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)(=O)C2=N/C(=C(/C(=O)[O-])\N2)/C=C\C(=O)[O-])N=C1)C)OC TP_Ome_49 0.020000000000000004 bt0254 4 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC -CC1=C(C(=C(CS(=O)C2=N/C(=C(/C(=O)[O-])\N2)/C=C\C(=O)[O-])N=C1)C)O TP_Ome_50 0.020000000000000004 bt0023 4 0.2 CC1=C(C(=C(CS(=O)C2=N/C(=C(/C(=O)[O-])\N2)/C=C\C(=O)[O-])N=C1)C)OC -/// Pathway name: Orl, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/d1a46de2-2d4f-401c-8be6-5e19ca2e66c8 -SMILES name combined_probability rules generation probability parent -CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O Orl 1 0 1 -C(=O)[O-] TP_Orl_1 0.7 bt0067 1 0.7 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N TP_Orl_2 0.7 bt0067 1 0.7 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O TP_Orl_3 0.5599999999999999 bt0024 2 0.5 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N -CC(C)CC(C(=O)[O-])N TP_Orl_4 0.5599999999999999 bt0024 2 0.8 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)N TP_Orl_5 0.5599999999999999 bt0024 2 0.8 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N -CC(C)CC(C(=O)[O-])NC=O TP_Orl_6 0.5 bt0024 1 0.5 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)NC=O TP_Orl_7 0.5 bt0024 1 0.5 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C TP_Orl_8 0.35 bt0063 2 0.5 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N -N TP_Orl_9 0.35 bt0063 2 0.5 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)O TP_Orl_10 0.33599999999999997 bt0024 3 0.2 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)N -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(=O)CC(C)C TP_Orl_11 0.27999999999999997 bt0024 3 0.2 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C -CC(C)CC(=O)C(=O)[O-] TP_Orl_12 0.27999999999999997 bt0024 3 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C -CC(C)CCN TP_Orl_13 0.22399999999999998 bt0051 3 0.4 CC(C)CC(C(=O)[O-])N -CC(C)CCNC=O TP_Orl_14 0.2 bt0051 2 0.4 CC(C)CC(C(=O)[O-])NC=O -CC(C)CC=O TP_Orl_15 0.0896 bt0063 4 0.4 CC(C)CCN -CC(C)CC(=O)[O-] TP_Orl_16 0.08399999999999999 bt0082 4 0.3 CC(C)CC(=O)C(=O)[O-] -CCCCCCCCCCCC(=O)CC1C(CCCCCC)C(=O)O1 TP_Orl_17 0.055999999999999994 bt0002 3 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O -CCCCCCCCCCCC(=O)CC(C(CCCCCC)C(=O)[O-])O TP_Orl_18 0.03919999999999999 bt0024 4 0.0 CCCCCCCCCCCC(=O)CC1C(CCCCCC)C(=O)O1 -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O TP_Orl_19 0.0 bt0241 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)NC=O TP_Orl_20 0.0 bt0241 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCC1C(CC(CCCCCCCCCC(C)C(CC(=O)[O-])C(=O)[O-])OC(=O)C(CC(C)C)NC=O)OC1=O TP_Orl_21 0.0 bt0269 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCC(C)C(CC(=O)[O-])C(=O)[O-])C(=O)O1)OC(=O)C(CC(C)C)NC=O TP_Orl_22 0.0 bt0269 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCC(C(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)NC=O)O TP_Orl_23 0.0 bt0242 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(C(C(C)C)O)NC=O TP_Orl_24 0.0 bt0242 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(C(C1C(CCCCCC)C(=O)O1)O)OC(=O)C(CC(C)C)NC=O TP_Orl_25 0.0 bt0242 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCCO)C(=O)O1)OC(=O)C(CC(C)C)NC=O TP_Orl_26 0.0 bt0334 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCC1C(CC(CCCCCCCCCCCO)OC(=O)C(CC(C)C)NC=O)OC1=O TP_Orl_27 0.0 bt0334 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)CO)NC=O TP_Orl_28 0.0 bt0333 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)N TP_Orl_29 0.0 bt0241,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)N TP_Orl_30 0.0 bt0241,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O -CCCCCCC1C(CC(CCCCCCCCCC(C)C(CC(=O)[O-])C(=O)[O-])OC(=O)C(CC(C)C)N)OC1=O TP_Orl_31 0.0 bt0269,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCC1C(CC(CCCCCCCCCC(C)C(CC(=O)[O-])C(=O)[O-])OC(=O)C(CC(C)C)NC=O)OC1=O -CCCCCCCCCCCC(CC1C(CCCCC(C)C(CC(=O)[O-])C(=O)[O-])C(=O)O1)OC(=O)C(CC(C)C)N TP_Orl_32 0.0 bt0269,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCC(C)C(CC(=O)[O-])C(=O)[O-])C(=O)O1)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(C(C(C)C)O)N TP_Orl_33 0.0 bt0242,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(C(C(C)C)O)NC=O -CCCCCCCCCCCC(C(C1C(CCCCCC)C(=O)O1)O)OC(=O)C(CC(C)C)N TP_Orl_34 0.0 bt0242,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(C(C1C(CCCCCC)C(=O)O1)O)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCC(C(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N)O TP_Orl_35 0.0 bt0242,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCC(C(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)NC=O)O -CCCCCCC1C(CC(CCCCCCCCCCCO)OC(=O)C(CC(C)C)N)OC1=O TP_Orl_36 0.0 bt0334,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCC1C(CC(CCCCCCCCCCCO)OC(=O)C(CC(C)C)NC=O)OC1=O -CCCCCCCCCCCC(CC1C(CCCCCCO)C(=O)O1)OC(=O)C(CC(C)C)N TP_Orl_37 0.0 bt0334,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCCO)C(=O)O1)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)CO)N TP_Orl_38 0.0 bt0333,bt0067 2 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)CO)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)O TP_Orl_39 0.0 bt0241,bt0024,bt0024 3 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O,CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)NC=O,CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)N -CCCCCCCCCCCC(CC1C(CCCCC(C)C(CC(=O)[O-])C(=O)[O-])C(=O)O1)O TP_Orl_40 0.0 bt0269,bt0024,bt0024 3 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O,CCCCCCCCCCCC(CC1C(CCCCC(C)C(CC(=O)[O-])C(=O)[O-])C(=O)O1)OC(=O)C(CC(C)C)NC=O,CCCCCCCCCCCC(CC1C(CCCCC(C)C(CC(=O)[O-])C(=O)[O-])C(=O)O1)OC(=O)C(CC(C)C)N -CCCCCCC1C(CC(CCCCCCCCCC(C)C(CC(=O)[O-])C(=O)[O-])O)OC1=O TP_Orl_41 0.0 bt0269,bt0024,bt0024 3 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O,CCCCCCC1C(CC(CCCCCCCCCC(C)C(CC(=O)[O-])C(=O)[O-])OC(=O)C(CC(C)C)NC=O)OC1=O,CCCCCCC1C(CC(CCCCCCCCCC(C)C(CC(=O)[O-])C(=O)[O-])OC(=O)C(CC(C)C)N)OC1=O -CCCCCCCCCCC(C(CC1C(CCCCCC)C(=O)O1)O)O TP_Orl_42 0.0 bt0242,bt0024,bt0024 3 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O,CCCCCCCCCCC(C(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)NC=O)O,CCCCCCCCCCC(C(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N)O -CCCCCCCCCCCC(C(C1C(CCCCCC)C(=O)O1)O)O TP_Orl_43 0.0 bt0242,bt0024,bt0024 3 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O,CCCCCCCCCCCC(C(C1C(CCCCCC)C(=O)O1)O)OC(=O)C(CC(C)C)NC=O,CCCCCCCCCCCC(C(C1C(CCCCCC)C(=O)O1)O)OC(=O)C(CC(C)C)N -CCCCCCC1C(CC(CCCCCCCCCCCO)O)OC1=O TP_Orl_44 0.0 bt0334,bt0024,bt0024 3 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O,CCCCCCC1C(CC(CCCCCCCCCCCO)OC(=O)C(CC(C)C)NC=O)OC1=O,CCCCCCC1C(CC(CCCCCCCCCCCO)OC(=O)C(CC(C)C)N)OC1=O -CCCCCCCCCCCC(CC1C(CCCCCCO)C(=O)O1)O TP_Orl_45 0.0 bt0334,bt0024,bt0024 3 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O,CCCCCCCCCCCC(CC1C(CCCCCCO)C(=O)O1)OC(=O)C(CC(C)C)NC=O,CCCCCCCCCCCC(CC1C(CCCCCCO)C(=O)O1)OC(=O)C(CC(C)C)N -CC(C)(CC(C(=O)[O-])N)O TP_Orl_46 0.0 bt0241,bt0024,bt0024 3 0.0 CC(C)CC(C(=O)[O-])N,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)N,CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)(C)O)N -CC(C)C(C(C(=O)[O-])N)O TP_Orl_47 0.0 bt0242,bt0024 3 0.0 CC(C)CC(C(=O)[O-])N,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(C(C(C)C)O)N -CC(CC(C(=O)[O-])N)CO TP_Orl_48 0.0 bt0333,bt0024 3 0.0 CC(C)CC(C(=O)[O-])N,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)CO)N -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)(C)O)N TP_Orl_49 0.0 bt0241,bt0024 3 0.0 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)N -CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)C)N TP_Orl_50 0.0 bt0241,bt0024 3 0.0 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)N -/// Pathway name: Pan, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/d0ea7b83-8b6a-4d89-8afa-4d4b5f5ba67d -SMILES name combined_probability rules generation probability parent -CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO Pan 1 0 1 -C1=C(C=CC(=C1)C=O)C=CC(=O)NO TP_Pan_1 0.2 bt0063 1 0.2 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -CC1=C(CCN)C2=C(C=CC=C2)N1 TP_Pan_2 0.2 bt0063 1 0.2 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -CC1=C(CC=O)C2=C(C=CC=C2)N1 TP_Pan_3 0.2 bt0063 1 0.2 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -C1=C(C=CC(=C1)CN)C=CC(=O)NO TP_Pan_4 0.2 bt0063 1 0.2 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -C1=C(C=CC(=C1)C(=O)[O-])C=CC(=O)NO TP_Pan_5 0.16000000000000003 bt0003 2 0.8 C1=C(C=CC(=C1)C=O)C=CC(=O)NO -N TP_Pan_6 0.06 bt0063 2 0.1 C1=C(C=CC(=C1)CN)C=CC(=O)NO -CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1 TP_Pan_7 0.04000000000000001 bt0003 2 0.2 CC1=C(CC=O)C2=C(C=CC=C2)N1 -CC1=C(C2=C(C=CC=C2)N1)C(C=O)O TP_Pan_8 0.020000000000000004 bt0242 2 0.1 CC1=C(CC=O)C2=C(C=CC=C2)N1 -CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1 TP_Pan_9 0.0 bt0012,bt0063 1 0.0 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO,CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1C -CC1=C(CCNCC2=CC=C(C=C2)C=CC(=O)NO)C3=C(C=CC=C3)N1C TP_Pan_10 0.0 Eawag-Soil-0019 1 0.0 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1 TP_Pan_11 0.0 bt0291 1 0.0 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O TP_Pan_12 0.0 bt0242 1 0.0 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)CO TP_Pan_13 0.0 bt0036 1 0.0 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -C1=C(C=CC(=O)NO)C=C(C(=C1)C=O)O TP_Pan_14 0.0 bt0012,bt0063,bt0063,bt0063 2 0.0 C1=C(C=CC(=C1)C=O)C=CC(=O)NO,CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1,C1=C(C=CC(=O)NO)C=C(C(=C1)CN)O,CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1C -C1=C(C=CC(=C1)C=O)CCC(=O)NO TP_Pan_15 0.0 bt0291,bt0063,bt0063 2 0.0 C1=C(C=CC(=C1)C=O)C=CC(=O)NO,CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1,C1=C(C=CC(=C1)CN)CCC(=O)NO -CC1=C(CCN)C2=C(C=CC=C2)N1C TP_Pan_16 0.0 Eawag-Soil-0019,bt0063,bt0063 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1,CC1=C(CCNCC2=CC=C(C=C2)C=CC(=O)NO)C3=C(C=CC=C3)N1C,CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1C -CC1=C(CCN)C2=C(C=C(C(=C2)O)O)N1 TP_Pan_17 0.0 bt0005 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1 -CC1=C(CCN)C2=C(C(=C(C=C2)O)O)N1 TP_Pan_18 0.0 bt0005 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1 -CC1=C(CCN)C2=C(C(=CC=C2N1)O)O TP_Pan_19 0.0 bt0005 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1 -CC1=C(C2=C(C=CC=C2)N1)C(CN)O TP_Pan_20 0.0 bt0242,bt0063 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1,CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O -C1=CC2=C(C=C1)NC(=C2CCN)CO TP_Pan_21 0.0 bt0036,bt0063 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)CO -CC1=C(CC=O)C2=C(C=CC=C2)N1C TP_Pan_22 0.0 Eawag-Soil-0019,bt0063,bt0063,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,CC1=C(CCNCC2=CC=C(C=C2)C=CC(=O)NO)C3=C(C=CC=C3)N1C,CC1=C(CCN)C2=C(C=CC=C2)N1C,CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1C -CC1=C(CC=O)C2=C(C(=CC=C2N1)O)O TP_Pan_23 0.0 bt0005,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,CC1=C(CCN)C2=C(C(=CC=C2N1)O)O -CC1=C(CC=O)C2=C(C(=C(C=C2)O)O)N1 TP_Pan_24 0.0 bt0005,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,CC1=C(CCN)C2=C(C(=C(C=C2)O)O)N1 -CC1=C(CC=O)C2=C(C=C(C(=C2)O)O)N1 TP_Pan_25 0.0 bt0005,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,CC1=C(CCN)C2=C(C=C(C(=C2)O)O)N1 -C1=CC2=C(C=C1)NC(=C2CC=O)CO TP_Pan_26 0.0 bt0036,bt0063,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)CO,C1=CC2=C(C=C1)NC(=C2CCN)CO -C1=C(C=CC(=O)NO)C=C(C(=C1)CN)O TP_Pan_27 0.0 bt0012,bt0063,bt0063 2 0.0 C1=C(C=CC(=C1)CN)C=CC(=O)NO,CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1,CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1C -C1=C(C=CC(=C1)CN)CCC(=O)NO TP_Pan_28 0.0 bt0291,bt0063 2 0.0 C1=C(C=CC(=C1)CN)C=CC(=O)NO,CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1 -CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C(=C2O)O)C3=C(C=CC=C3)N1 TP_Pan_29 0.0 bt0014 2 0.4 CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1 -CC1=C(CCNCC2=CC(=C(C=CC(=O)NO)C=C2O)O)C3=C(C=CC=C3)N1 TP_Pan_30 0.0 bt0064 2 0.1 CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1 -CC1=C(CCNCC2=C(C=C(C=CC(=O)NO)C=C2O)O)C3=C(C=CC=C3)N1 TP_Pan_31 0.0 bt0012 2 0.0 CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1 -CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1C TP_Pan_32 0.0 Eawag-Soil-0019,bt0012 2 0.0 CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1,CC1=C(CCNCC2=CC=C(C=C2)C=CC(=O)NO)C3=C(C=CC=C3)N1C -CC1=C(CCNCC2=CC=C(CCC(=O)NO)C=C2O)C3=C(C=CC=C3)N1 TP_Pan_33 0.0 bt0291,bt0012 2 0.0 CC1=C(CCNCC2=CC=C(C=CC(=O)NO)C=C2O)C3=C(C=CC=C3)N1,CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1 -C1=C(C=CC(=O)NO)C=C(C(=C1)C(=O)[O-])O TP_Pan_34 0.0 bt0012,bt0003 3 0.0 C1=C(C=CC(=C1)C(=O)[O-])C=CC(=O)NO,C1=C(C=CC(=O)NO)C=C(C(=C1)C=O)O -C1=C(C=CC(=O)NO)C=C(C(=C1)O)O TP_Pan_35 0.0 bt0055,bt0060 3 0.0 C1=C(C=CC(=C1)C(=O)[O-])C=CC(=O)NO,C1=C(C=CC(=O)NO)C=C(C(=C1)C(=O)[O-])O -C1=CC=C(C=C1)C=CC(=O)NO TP_Pan_36 0.0 bt0051 3 0.0 C1=C(C=CC(=C1)C(=O)[O-])C=CC(=O)NO -C1=C(C=CC(=C1)C(=O)[O-])CCC(=O)NO TP_Pan_37 0.0 bt0291,bt0003 3 0.0 C1=C(C=CC(=C1)C(=O)[O-])C=CC(=O)NO,C1=C(C=CC(=C1)C=O)CCC(=O)NO -CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1C TP_Pan_38 0.0 Eawag-Soil-0019,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,CC1=C(CC=O)C2=C(C=CC=C2)N1C -CC1=C(CC(=O)[O-])C2=C(C(=CC=C2N1)O)O TP_Pan_39 0.0 bt0005,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,CC1=C(CC=O)C2=C(C(=CC=C2N1)O)O -CC1=C(CC(=O)[O-])C2=C(C=C(C(=C2)O)O)N1 TP_Pan_40 0.0 bt0005,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,CC1=C(CC=O)C2=C(C=C(C(=C2)O)O)N1 -CC1=C(CC(=O)[O-])C2=C(C(=C(C=C2)O)O)N1 TP_Pan_41 0.0 bt0005,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,CC1=C(CC=O)C2=C(C(=C(C=C2)O)O)N1 -CC1=C(C)NC2=C1C=CC=C2 TP_Pan_42 0.0 bt0051 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1 -CC1=C(C2=C(C=CC=C2)N1)C(C(=O)[O-])O TP_Pan_43 0.0 bt0242,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,CC1=C(C2=C(C=CC=C2)N1)C(C=O)O -C1=CC2=C(C=C1)NC(=C2CC(=O)[O-])CO TP_Pan_44 0.0 bt0036,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,C1=CC2=C(C=C1)NC(=C2CC=O)CO -CC1=C(C2=C(C=CC=C2)N1C)C(C=O)O TP_Pan_45 0.0 Eawag-Soil-0019,bt0242 3 0.0 CC1=C(C2=C(C=CC=C2)N1)C(C=O)O,CC1=C(CC=O)C2=C(C=CC=C2)N1C -CC1=C(C2=C(C(=C(C=C2)O)O)N1)C(C=O)O TP_Pan_46 0.0 bt0005,bt0242 3 0.0 CC1=C(C2=C(C=CC=C2)N1)C(C=O)O,CC1=C(CC=O)C2=C(C(=C(C=C2)O)O)N1 -CC1=C(C2=C(C=C(C(=C2)O)O)N1)C(C=O)O TP_Pan_47 0.0 bt0005,bt0242 3 0.0 CC1=C(C2=C(C=CC=C2)N1)C(C=O)O,CC1=C(CC=O)C2=C(C=C(C(=C2)O)O)N1 -CC1=C(C(C=O)O)C2=C(C(=CC=C2N1)O)O TP_Pan_48 0.0 bt0005,bt0242 3 0.0 CC1=C(C2=C(C=CC=C2)N1)C(C=O)O,CC1=C(CC=O)C2=C(C(=CC=C2N1)O)O -CC1=C(C2=C(C=CC=C2)N1)C(=O)C=O TP_Pan_49 0.0 bt0002 3 0.0 CC1=C(C2=C(C=CC=C2)N1)C(C=O)O -C1=CC2=C(C=C1)NC(=C2C(C=O)O)CO TP_Pan_50 0.0 bt0036,bt0242 3 0.0 CC1=C(C2=C(C=CC=C2)N1)C(C=O)O,C1=CC2=C(C=C1)NC(=C2CC=O)CO -/// Pathway name: Pem, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/370199ae-67af-427d-9a24-1762070a940d -SMILES name combined_probability rules generation probability parent -C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O Pem 1 0 1 -C(CC(=O)O)C(C(=O)O)N TP_Pem_1 0.6 bt0067 1 0.6 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_2 0.6 bt0067 1 0.6 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C(CC(=O)O)C(=O)C(=O)O TP_Pem_3 0.24 bt0063 2 0.0 C(CC(=O)O)C(C(=O)O)N -N TP_Pem_4 0.24 bt0063 2 0.4 C(CC(=O)O)C(C(=O)O)N -CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O TP_Pem_5 0.0 Eawag-Soil-0019,bt0063,Eawag-Soil-0019 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)N(C)C3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N TP_Pem_6 0.0 Eawag-Soil-0019,bt0063,Eawag-Soil-0019 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)N(C)C3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_7 0.0 bt0218,bt0063,bt0218,bt0243 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)(C=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)(C=O)O)N=C1N -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O TP_Pem_8 0.0 bt0005,bt0063,bt0005,bt0063 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,CN1C=C(CCC2=CC=C(C(=C2O)O)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N -C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_9 0.0 bt0242,bt0063,bt0242,bt0063 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(C(CC(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(C(CC(=O)O)O)C(=O)O)N=C1N -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_10 0.0 bt0242,bt0063,bt0242,bt0063 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,CN1C=C(C(CC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C(=O)C2=C(NC=C2C(CC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)O)N=C1N -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_11 0.0 bt0242,bt0063,bt0242,bt0063 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,CN1C=C(CC(C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C(=O)C2=C(NC=C2CC(C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)O)N=C1N -C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_12 0.0 bt0242,bt0063,bt0242,bt0063 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CC(C(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CC(C(=O)O)O)C(=O)O)N=C1N -C1=C(C=CC(=C1)C(=O)N)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_13 0.0 bt0243,bt0219,bt0243,bt0243,bt0243,bt0063,bt0243,bt0219,bt0219,bt0219 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C=C(CCC2=CC=C(C=C2)C(=O)N)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)N)N=C1N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C(=O)[O-])O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(C=O)(C(CC(=O)O)O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C(CC(C=O)(N)O)C(=O)O TP_Pem_14 0.0 bt0218,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067 2 0.0 C(CC(=O)O)C(C(=O)O)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)(C=O)O)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)(C=O)O)N=C1N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C(C(C(C(=O)O)N)O)C(=O)O TP_Pem_15 0.0 bt0242,bt0067,bt0067,bt0067 2 0.0 C(CC(=O)O)C(C(=O)O)N,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(C(CC(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(C(CC(=O)O)O)C(=O)O)N=C1N -C(C(C(=O)O)N)C(C(=O)O)O TP_Pem_16 0.0 bt0242,bt0067,bt0067,bt0067 2 0.0 C(CC(=O)O)C(C(=O)O)N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CC(C(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CC(C(=O)O)O)C(=O)O)N=C1N -CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)[O-])N=C1N TP_Pem_17 0.0 Eawag-Soil-0019,bt0067,bt0067,bt0067,bt0067,bt0027 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)(C=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CC(C(=O)O)O)C(=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(C(CC(=O)O)O)C(=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)N)N=C1N -CN1C=C(CCC2=CC=C(C=C2)C(=O)[O-])C3=C1N=C(N)NC3=O TP_Pem_18 0.0 Eawag-Soil-0019,bt0067,bt0067,bt0067,bt0067,bt0027 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)(C=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(C(CC(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CC(C(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)N)C3=C1N=C(N)NC3=O -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3)O)O TP_Pem_19 0.0 bt0055 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)[O-] TP_Pem_20 0.0 bt0005,bt0067,bt0067 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O -C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_21 0.0 bt0051 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)[O-])CC(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_22 0.0 bt0242,bt0067,bt0067 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)[O-])C(CC2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_23 0.0 bt0242,bt0067,bt0067 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)N(C)C3=O TP_Pem_24 0.0 Eawag-Soil-0019,Eawag-Soil-0019 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N -CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)(C=O)O)C3=C1N=C(N)NC3=O TP_Pem_25 0.0 bt0218,Eawag-Soil-0019 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -CN1C=C(CCC2=CC=C(C(=C2O)O)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O TP_Pem_26 0.0 bt0005,Eawag-Soil-0019 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O -CN1C=C(CC(C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)O)C3=C1N=C(N)NC3=O TP_Pem_27 0.0 bt0242,Eawag-Soil-0019 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -CN1C=C(C(CC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)O)C3=C1N=C(N)NC3=O TP_Pem_28 0.0 bt0242,Eawag-Soil-0019 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(C(CC(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O TP_Pem_29 0.0 bt0242,Eawag-Soil-0019 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CC(C(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O TP_Pem_30 0.0 bt0242,Eawag-Soil-0019 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C=O TP_Pem_31 0.0 bt0063,bt0063,bt0243,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0243,bt0063,bt0063,bt0063,bt0063,bt0063,bt0243 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)[O-])N=C1N,CN1C=C(CCC2=CC=C(C=C2)C(=O)[O-])C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)N(C)C3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)(C=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C(=C2O)O)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CC(C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)O)C3=C1N=C(N)NC3=O,CN1C=C(C(CC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(C(CC(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CC(C(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)N)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)(C=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CC(C(=O)O)O)C(=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(C(CC(=O)O)O)C(=O)O)N=C1N,CN1C(=O)C2=C(NC=C2C(CC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)O)N=C1N,CN1C(=O)C2=C(NC=C2CC(C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)N)N=C1N -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_32 0.0 bt0063,bt0063 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N -CN1C=C(CCC2=CC=C(C=C2)C(=O)N)C3=C1N=C(N)NC3=O TP_Pem_33 0.0 bt0243,Eawag-Soil-0019,bt0219,bt0243,bt0243 2 0.0 CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C3=C1N=C(N)NC3=O,C1=C(C=CC(=C1)C(=O)N)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)(C=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(C(CC(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CC(C(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O -CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)(C=O)O)N=C1N TP_Pem_34 0.0 bt0218,Eawag-Soil-0019 2 0.0 CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -CN1C(=O)C2=C(NC=C2CCC3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N TP_Pem_35 0.0 bt0005,Eawag-Soil-0019 2 0.0 CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O -CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CC(C(=O)O)O)C(=O)O)N=C1N TP_Pem_36 0.0 bt0242,Eawag-Soil-0019 2 0.0 CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(C(CC(=O)O)O)C(=O)O)N=C1N TP_Pem_37 0.0 bt0242,Eawag-Soil-0019 2 0.0 CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -CN1C(=O)C2=C(NC=C2C(CC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)O)N=C1N TP_Pem_38 0.0 bt0242,Eawag-Soil-0019 2 0.0 CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -CN1C(=O)C2=C(NC=C2CC(C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)O)N=C1N TP_Pem_39 0.0 bt0242,Eawag-Soil-0019 2 0.0 CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)N)N=C1N TP_Pem_40 0.0 bt0243,Eawag-Soil-0019,bt0219,bt0243,bt0243 2 0.0 CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1N,C1=C(C=CC(=C1)C(=O)N)CCC2=CNC3=C2C(=O)NC(=N3)N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)(C=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CC(C(=O)O)O)C(=O)O)N=C1N,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(C(CC(=O)O)O)C(=O)O)N=C1N -C(CC(=O)O)C(=O)C=O TP_Pem_41 0.0 bt0219,bt0219,bt0219,bt0219,bt0219,bt0219,bt0219 2 0.3 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC(C=O)(N)O)C(=O)O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CCC(=O)O)(C=O)O)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)(C=O)O)N=C1N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C(=O)[O-])O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_42 0.0 bt0003 2 0.1 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O TP_Pem_43 0.0 bt0005,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_44 0.0 bt0242,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(C=O)(C(CC(=O)O)O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_45 0.0 bt0242,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_46 0.0 bt0242,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_47 0.0 bt0242,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C(CC(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N TP_Pem_48 0.0 bt0351,bt0351,bt0351 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)[O-],C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O -C(C(C(=O)O)O)C(=O)C(=O)O TP_Pem_49 0.0 bt0242,bt0243,bt0063,bt0243,bt0243 3 0.0 C(CC(=O)O)C(=O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(C(C(=O)O)N)C(C(=O)O)O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(CC(C(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(CC(C(=O)O)O)C(=O)O)N=C1N -C(C(C(=O)C(=O)O)O)C(=O)O TP_Pem_50 0.0 bt0242,bt0243,bt0063,bt0243,bt0243 3 0.0 C(CC(=O)O)C(=O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(C(C(C(=O)O)N)O)C(=O)O,CN1C=C(CCC2=CC=C(C=C2)C(=O)NC(C(CC(=O)O)O)C(=O)O)C3=C1N=C(N)NC3=O,CN1C(=O)C2=C(NC=C2CCC3=CC=C(C=C3)C(=O)NC(C(CC(=O)O)O)C(=O)O)N=C1N -/// Pathway name: Pio, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/16692dfb-bd87-4e61-9260-a9611855934c -SMILES name combined_probability rules generation probability parent -CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 Pio 1 0 1 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1 TP_Pio_1 0.1 bt0067 1 0.1 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CC=O)N=C1 TP_Pio_2 0.1 bt0023 1 0.1 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2 TP_Pio_3 0.1 bt0023 1 0.1 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N TP_Pio_4 0.05 bt0067 2 0.2 C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2 -CCC1=CC=C(CC(=O)[O-])N=C1 TP_Pio_5 0.03 bt0003 2 0.3 CCC1=CC=C(CC=O)N=C1 -C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2 TP_Pio_6 0.03 bt0014 2 0.3 C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2 -C1=C(C=C(C(=C1)O)O)CC(C(=O)[O-])SC(=O)N TP_Pio_7 0.006 bt0067 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2 -CCC1=CC=C(CCOC2=CC=C(C=C2O)CC3C(=O)NC(=O)S3)N=C1 TP_Pio_8 0.0 bt0012 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)N(C)C(=O)S3)N=C1 TP_Pio_9 0.0 Eawag-Soil-0019 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1 TP_Pio_10 0.0 bt0162 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O TP_Pio_11 0.0 bt0242 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1 TP_Pio_12 0.0 bt0242 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1 TP_Pio_13 0.0 bt0242 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 TP_Pio_14 0.0 bt0334 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1 TP_Pio_15 0.0 bt0259 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O TP_Pio_16 0.0 bt0011 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2O)CC(C(=O)[O-])SC(=O)N)N=C1 TP_Pio_17 0.0 bt0012,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2O)CC3C(=O)NC(=O)S3)N=C1 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])S(=O)C(=O)N)N=C1 TP_Pio_18 0.0 bt0162,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1 -CCC1=CC=C(C(COC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)O)N=C1 TP_Pio_19 0.0 bt0242,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1 -CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1)O TP_Pio_20 0.0 bt0242,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O -CCC1=CC=C(CCOC2=CC=C(C=C2)C(C(C(=O)[O-])SC(=O)N)O)N=C1 TP_Pio_21 0.0 bt0242,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1 -C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N TP_Pio_22 0.0 bt0334,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -C(=O)(N)S TP_Pio_23 0.0 bt0259,bt0259,bt0259,bt0067,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0067,bt0259,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N,C1=C(C=C(C(=C1)O)O)CC(C(=O)[O-])SC(=O)N,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2O)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)O)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1)O,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C(C(=O)[O-])SC(=O)N)O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1O,C1=C(C=CC(=C1)O)CC(=O)C(=O)NC(=O)S,C1=C(C=CC(=C1)O)C(C(C(=O)[O-])SC(=O)N)O,C1=C(C=C(C(=C1)O)O)CC(=O)C(=O)NC(=O)S -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)[O-])N=C1 TP_Pio_24 0.0 bt0259,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1O TP_Pio_25 0.0 bt0011,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O -CCC1=CC=C(C(C=O)O)N=C1 TP_Pio_26 0.0 bt0242,bt0023,bt0023 2 0.0 CCC1=CC=C(CC=O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)O)N=C1 -CC(C1=CC=C(CC=O)N=C1)O TP_Pio_27 0.0 bt0242,bt0023,bt0023 2 0.0 CCC1=CC=C(CC=O)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1)O -C1=C(CCO)C=NC(=C1)CC=O TP_Pio_28 0.0 bt0334,bt0023,bt0023 2 0.0 CCC1=CC=C(CC=O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N -CCC1=CC=C(CC=O)N=C1O TP_Pio_29 0.0 bt0011,bt0023,bt0023 2 0.0 CCC1=CC=C(CC=O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1O -CN1C(=O)C(CC2=CC=C(C=C2)O)SC1=O TP_Pio_30 0.0 Eawag-Soil-0019,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)N(C)C(=O)S3)N=C1 -C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2=O TP_Pio_31 0.0 bt0162,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1 -C1=C(C=CC(=C1)O)C(C2C(=O)NC(=O)S2)O TP_Pio_32 0.0 bt0242,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1 -C1=C(C=CC(=C1)O)CC(=O)C(=O)NC(=O)S TP_Pio_33 0.0 bt0259,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1 -C1=C(C=CC(=C1)O)CC(C(=O)[O-])S(=O)C(=O)N TP_Pio_34 0.0 bt0162,bt0023,bt0067 3 0.0 C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])S(=O)C(=O)N)N=C1,C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2=O -C1=C(C=CC(=C1)O)C(C(C(=O)[O-])SC(=O)N)O TP_Pio_35 0.0 bt0242,bt0023,bt0067 3 0.0 C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C(C(=O)[O-])SC(=O)N)O)N=C1,C1=C(C=CC(=C1)O)C(C2C(=O)NC(=O)S2)O -C1=C(C=CC(=C1)O)CC(=O)C(=O)[O-] TP_Pio_36 0.0 bt0259,bt0023,bt0067 3 0.0 C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)[O-])N=C1,C1=C(C=CC(=C1)O)CC(=O)C(=O)NC(=O)S -CCC1=CC=C(C)N=C1 TP_Pio_37 0.0 bt0051 3 0.0 CCC1=CC=C(CC(=O)[O-])N=C1 -CCC1=CC=C(C(C(=O)[O-])O)N=C1 TP_Pio_38 0.0 bt0242,bt0003 3 0.0 CCC1=CC=C(CC(=O)[O-])N=C1,CCC1=CC=C(C(C=O)O)N=C1 -CC(C1=CC=C(CC(=O)[O-])N=C1)O TP_Pio_39 0.0 bt0242,bt0003 3 0.0 CCC1=CC=C(CC(=O)[O-])N=C1,CC(C1=CC=C(CC=O)N=C1)O -C1=C(CCO)C=NC(=C1)CC(=O)[O-] TP_Pio_40 0.0 bt0334,bt0003 3 0.0 CCC1=CC=C(CC(=O)[O-])N=C1,C1=C(CCO)C=NC(=C1)CC=O -CCC1=CC=C(CC(=O)[O-])N=C1O TP_Pio_41 0.0 bt0011,bt0003 3 0.0 CCC1=CC=C(CC(=O)[O-])N=C1,CCC1=CC=C(CC=O)N=C1O -C1=C(C(=C(C=C1CC2C(=O)NC(=O)S2)O)O)O TP_Pio_42 0.0 bt0012 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2 -C(=CCC1C(=O)NC(=O)S1)CC(=O)C(=O)[O-] TP_Pio_43 0.0 bt0351 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2 -C(=O)[O-] TP_Pio_44 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2,C1=C(C=C(C(=C1)O)O)CC(C(=O)[O-])SC(=O)N,CN1C(=O)C(CC2=CC=C(C(=C2)O)O)SC1=O,C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2=O,C1=C(C=C(C(=C1)O)O)C(C2C(=O)NC(=O)S2)O,C1=C(C=C(C(=C1)O)O)CC(=O)C(=O)NC(=O)S,C1=C(C(=CC(=C1CC2C(=O)NC(=O)S2)O)O)O -C=C(CC(=O)C(=O)[O-])CC1C(=O)NC(=O)S1 TP_Pio_45 0.0 bt0351 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2 -CN1C(=O)C(CC2=CC=C(C(=C2)O)O)SC1=O TP_Pio_46 0.0 Eawag-Soil-0019,bt0012 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2,CN1C(=O)C(CC2=CC=C(C=C2)O)SC1=O -C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2=O TP_Pio_47 0.0 bt0162,bt0014 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2,C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2=O -C1=C(C=C(C(=C1)O)O)C(C2C(=O)NC(=O)S2)O TP_Pio_48 0.0 bt0242,bt0014 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2,C1=C(C=CC(=C1)O)C(C2C(=O)NC(=O)S2)O -C1=C(C=C(C(=C1)O)O)CC(=O)C(=O)NC(=O)S TP_Pio_49 0.0 bt0259,bt0014 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2,C1=C(C=CC(=C1)O)CC(=O)C(=O)NC(=O)S -C1=C(C(=CC(=C1CC2C(=O)NC(=O)S2)O)O)O TP_Pio_50 0.0 bt0064 3 0.0 C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2 -/// Pathway name: Que, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/d1e55726-4b35-4810-acdd-5875b3c64141 -SMILES name combined_probability rules generation probability parent -C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 Que 1 0 1 -C1=CC2=C(C=C1)SC3=C(C=CC=C3)NC2=O TP_Que_1 0.5 bt0350 1 0.5 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1CN(CCN1)CCOCCO TP_Que_2 0.5 bt0350 1 0.5 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)N3CCN(CC3)CCOCCO TP_Que_3 0.5 bt0350 1 0.5 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO TP_Que_4 0.3 bt0063 1 0.3 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O TP_Que_5 0.3 bt0063 1 0.3 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 TP_Que_6 0.3 bt0063 1 0.3 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C(=O)COCCO TP_Que_7 0.3 bt0063 1 0.3 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C(COCC(=O)[O-])O TP_Que_8 0.24 bt0003 2 0.8 C(=O)COCCO -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)[O-] TP_Que_9 0.2 bt0067 2 0.4 C1=CC2=C(C=C1)SC3=C(C=CC=C3)NC2=O -C1=CC2=C(C=C1)S(=O)C3=C(C=CC=C3)NC2=O TP_Que_10 0.15 bt0162 2 0.3 C1=CC2=C(C=C1)SC3=C(C=CC=C3)NC2=O -C(CN(CC=O)CCOCCO)N TP_Que_11 0.15 bt0350 2 0.0 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCCN(CC=O)CCOCCO TP_Que_12 0.15 bt0350 2 0.5 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)N(CCNCCOCCO)CC=O TP_Que_13 0.15 bt0350 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O -C(CNCCOCCO)NCC=O TP_Que_14 0.15 bt0350 2 0.0 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)N3CCNCC3 TP_Que_15 0.15 bt0350 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 -C1CNCCN1 TP_Que_16 0.15 bt0350 2 0.0 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 TP_Que_17 0.15 bt0162 2 0.5 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 -C(=O)C=O TP_Que_18 0.15 bt0023 2 0.3 C(=O)COCCO -C(=O)CO TP_Que_19 0.15 bt0023 2 0.0 C(=O)COCCO -C(CO)O TP_Que_20 0.15 bt0023 2 0.0 C(=O)COCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CCOCCO)CC(=O)[O-] TP_Que_21 0.12 bt0003 2 0.4 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC(=O)[O-] TP_Que_22 0.12 bt0003 2 0.4 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O -C(CNCC(=O)[O-])NCCOCCO TP_Que_23 0.12 bt0003 3 0.8 C(CNCCOCCO)NCC=O -C(CN(CCOCCO)CC(=O)[O-])N TP_Que_24 0.105 bt0003 3 0.7 C(CN(CC=O)CCOCCO)N -C(=O)C(=O)[O-] TP_Que_25 0.105 bt0003 3 0.2 C(=O)C=O -C(C(=O)[O-])O TP_Que_26 0.105 bt0003 3 0.2 C(=O)CO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO TP_Que_27 0.1 bt0162 1 0.1 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCC=O TP_Que_28 0.09 bt0063 2 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C(C=O)NCCOCCO TP_Que_29 0.09 bt0063 2 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCCOCCO TP_Que_30 0.09 bt0063 2 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N TP_Que_31 0.09 bt0063 2 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC=O TP_Que_32 0.09 bt0063,bt0063 2 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 -C(C=O)N(CC=O)CCOCCO TP_Que_33 0.09 bt0063 2 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCN)CC=O TP_Que_34 0.09 bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCCN(CCOCCO)CC(=O)[O-] TP_Que_35 0.09 bt0003 3 0.6 C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCCN(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCNCC4 TP_Que_36 0.09 bt0193 3 0.6 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 -C1=CC2=C(C=C1)S(=O)(=O)C3=C(C=CC=C3)NC2=O TP_Que_37 0.075 bt0193 3 0.5 C1=CC2=C(C=C1)S(=O)C3=C(C=CC=C3)NC2=O -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)N(CCNCCOCCO)CC(=O)[O-] TP_Que_38 0.075 bt0003 3 0.5 C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)N(CCNCCOCCO)CC=O -C1=CC(=C(C=C1)S(=O)C2=C(C=CC=C2)N)C(=O)N3CCNCC3 TP_Que_39 0.075 bt0350 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 -C(COCCO)NCC(=O)[O-] TP_Que_40 0.072 bt0003 3 0.2 C(C=O)NCCOCCO -C(C=O)N(CCOCCO)CC(=O)[O-] TP_Que_41 0.063 bt0003 3 0.2 C(C=O)N(CC=O)CCOCCO -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)N TP_Que_42 0.06 bt0243 3 0.4 C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCCN(CC=O)CCOCCO -C1=CC(=C(C=C1)SC2=C(C(=CC=C2)O)O)C(=O)N TP_Que_43 0.05 bt0065 2 0.1 C1=CC2=C(C=C1)SC3=C(C=CC=C3)NC2=O -C1=CC(=C(C=C1)S(=O)C2=C(C=CC=C2)N)C(=O)N3CCN(CC3)CCOCCO TP_Que_44 0.05 bt0350 2 0.0 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO -C1=CC(=C(C=C1)S(=O)C2=C(C=CC=C2)N)C(=O)[O-] TP_Que_45 0.045 bt0067 3 0.0 C1=CC2=C(C=C1)S(=O)C3=C(C=CC=C3)NC2=O -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCC=O TP_Que_46 0.045 bt0063 3 0.3 C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCCN(CC=O)CCOCCO -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCCNCC=O TP_Que_47 0.045 bt0063,bt0350 3 0.3 C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC=O -C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCCNCCOCCO TP_Que_48 0.045 bt0063,bt0350 3 0.3 C1=CC(=C(C=C1)SC2=C(C=CC=C2)N)C(=O)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N(CCN)CC=O TP_Que_49 0.045 bt0063 3 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)NCCNCC=O TP_Que_50 0.045 bt0063 3 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 -/// Pathway name: Rid, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/42453e53-9c7d-46bf-9ba0-1dee3aded44e -SMILES name combined_probability rules generation probability parent -CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC Rid 1 0 1 -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC TP_Rid_1 0.3 bt0430 1 0.3 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_2 0.18 bt0434 2 0.6 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC TP_Rid_3 0.09 bt0082 2 0.3 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -C1CCNC(C1)C(=O)[O-] TP_Rid_4 0.054 bt0024 3 0.0 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_5 0.054 bt0082,bt0434 3 0.3 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_6 0.054 bt0024 3 0.3 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_7 0.036 bt0051 3 0.2 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_8 0.03 bt0063 2 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_9 0.03 bt0063 2 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_10 0.018 bt0063,bt0434 3 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_11 0.018 bt0063,bt0434 3 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_12 0.0162 bt0082 4 0.3 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_13 0.0162 bt0024,bt0082 4 0.3 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_14 0.012 bt0003 3 0.4 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_15 0.0108 bt0063 4 0.2 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_16 0.0108 bt0063 4 0.2 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_17 0.0108 bt0051 4 0.2 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_18 0.009 bt0063,bt0082 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_19 0.009 bt0063,bt0082 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_20 0.009 bt0063 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -N TP_Rid_21 0.009 bt0063 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_22 0.0081 bt0063 5 0.5 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_23 0.0081 bt0063 5 0.5 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_24 0.0072 bt0063 4 0.2 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_25 0.0072 bt0063 4 0.2 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_26 0.0072 bt0003,bt0434 4 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC -C(CC=O)CC(C(=O)[O-])N TP_Rid_27 0.006 bt0024 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_28 0.006 bt0024 3 0.0 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -C(CCN)CC(=O)C(=O)[O-] TP_Rid_29 0.0054 bt0063 4 0.1 C1CCNC(C1)C(=O)[O-] -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_30 0.005399999999999999 bt0063,bt0434 4 0.3 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_31 0.00486 bt0024,bt0082 5 0.3 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_32 0.0045 bt0003 4 0.3 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_33 0.00432 bt0063 5 0.2 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_34 0.00432 bt0003 5 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_35 0.0036 bt0082,bt0003 4 0.3 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_36 0.00324 bt0003 6 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_37 0.00324 bt0063,bt0063 6 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_38 0.00288 bt0003 5 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_39 0.00288 bt0063 5 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_40 0.0026999999999999997 bt0063,bt0082 4 0.3 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_41 0.0026999999999999997 bt0003,bt0434 5 0.3 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC -C(CC(C(=O)[O-])N)CC(=O)[O-] TP_Rid_42 0.0024000000000000002 bt0024 4 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_43 0.00216 bt0003 6 0.5 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_44 0.0018 bt0024,bt0082 4 0.0 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC -C(CC=O)CC(=O)C(=O)[O-] TP_Rid_45 0.0016200000000000001 bt0063 5 0.1 C(CCN)CC(=O)C(=O)[O-] -C(CCN)CC(=O)[O-] TP_Rid_46 0.0016200000000000001 bt0082 5 0.3 C(CCN)CC(=O)C(=O)[O-] -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_47 0.00162 bt0003 7 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_48 0.00144 bt0003 6 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_49 0.0013499999999999999 bt0082,bt0003 5 0.3 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -C(CC=O)CC(=O)[O-] TP_Rid_50 0.000972 bt0063 6 0.3 C(CCN)CC(=O)[O-] -/// Pathway name: Riv, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/0dfd38c1-bd6e-4fe2-911b-56f20441fc5c -SMILES name combined_probability rules generation probability parent -CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C Riv 1 0 1 -CC(C1=CC=CC(=C1)O)N(C)C TP_Riv_1 1.0 bt0389 1 1.0 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CCNC TP_Riv_2 1.0 bt0389 1 1.0 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -C=O TP_Riv_3 0.4 bt0063 2 0.1 CC(C1=CC=CC(=C1)O)N(C)C -CNC TP_Riv_4 0.4 bt0063 2 0.1 CC(C1=CC=CC(=C1)O)N(C)C -CC(=O)C1=CC=CC(=C1)O TP_Riv_5 0.4 bt0063 2 0.4 CC(C1=CC=CC(=C1)O)N(C)C -CC(C1=CC=CC(=C1)O)NC TP_Riv_6 0.4 bt0063 2 0.4 CC(C1=CC=CC(=C1)O)N(C)C -CN TP_Riv_7 0.24 bt0063 3 0.2 CNC -CC=O TP_Riv_8 0.2 bt0063 2 0.2 CCNC -CCN TP_Riv_9 0.2 bt0063 2 0.2 CCNC -CC(C1=CC=CC(=C1)O)N TP_Riv_10 0.2 bt0063 3 0.5 CC(C1=CC=CC(=C1)O)NC -N TP_Riv_11 0.16799999999999998 bt0063 4 0.7 CN -CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)C TP_Riv_12 0.1 bt0063 1 0.1 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CCN(C)C(=O)OC1=CC(=CC=C1)C(C)NC TP_Riv_13 0.1 bt0063 1 0.1 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CC(=O)[O-] TP_Riv_14 0.06 bt0003 3 0.3 CC=O -CCN(C)C(=O)OC1=CC(=C(C(=C1)C(C)N(C)C)O)O TP_Riv_15 0.0 bt0005 1 0.0 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CCN(C)C(=O)OC1=C(C(=CC(=C1)C(C)N(C)C)O)O TP_Riv_16 0.0 bt0005 1 0.0 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CC(C1=CC=CC(=C1)OC(=O)N(C)CCO)N(C)C TP_Riv_17 0.0 bt0334 1 0.0 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CCN(C)C(=O)OC1=CC(=CC=C1)C(CO)N(C)C TP_Riv_18 0.0 bt0333 1 0.0 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CC(C1=CC(=CC(=C1O)O)O)N(C)C TP_Riv_19 0.0 bt0005,bt0389,bt0064,bt0014 2 0.0 CC(C1=CC=CC(=C1)O)N(C)C,CCN(C)C(=O)OC1=CC(=C(C(=C1)C(C)N(C)C)O)O,CC(C1=CC=CC(=C1O)O)N(C)C,CC(C1=CC(=CC=C1O)O)N(C)C -CC(C1=CC(=C(C(=C1)O)O)O)N(C)C TP_Riv_20 0.0 bt0005,bt0389 2 0.0 CC(C1=CC=CC(=C1)O)N(C)C,CCN(C)C(=O)OC1=C(C(=CC(=C1)C(C)N(C)C)O)O -CC(C1=CC=C(C(=C1)O)O)N(C)C TP_Riv_21 0.0 bt0014 2 0.0 CC(C1=CC=CC(=C1)O)N(C)C -CC(C1=CC=CC(=C1O)O)N(C)C TP_Riv_22 0.0 bt0014 2 0.0 CC(C1=CC=CC(=C1)O)N(C)C -CN(C)C(CO)C1=CC=CC(=C1)O TP_Riv_23 0.0 bt0333,bt0389 2 0.0 CC(C1=CC=CC(=C1)O)N(C)C,CCN(C)C(=O)OC1=CC(=CC=C1)C(CO)N(C)C -CC(C1=CC(=CC=C1O)O)N(C)C TP_Riv_24 0.0 bt0064 2 0.0 CC(C1=CC=CC(=C1)O)N(C)C -CNCCO TP_Riv_25 0.0 bt0334,bt0389,bt0389 2 0.0 CCNC,CC(C1=CC=CC(=C1)OC(=O)N(C)CCO)N(C)C,CC(=O)C1=CC=CC(=C1)OC(=O)N(C)CCO -CCN(C)C(=O)OC1=C(C(=CC(=C1)C(=O)C)O)O TP_Riv_26 0.0 bt0005,bt0063,bt0063 2 0.0 CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)C,CCN(C)C(=O)OC1=C(C(=CC(=C1)C(C)N(C)C)O)O,CCN(C)C(=O)OC1=C(C(=CC(=C1)C(C)NC)O)O -CCN(C)C(=O)OC1=CC(=C(C(=C1)C(=O)C)O)O TP_Riv_27 0.0 bt0005,bt0063 2 0.0 CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)C,CCN(C)C(=O)OC1=CC(=C(C(=C1)C(C)N(C)C)O)O -CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)CC(=O)[O-] TP_Riv_28 0.0 bt0202 2 0.0 CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)C -CC(=O)C1=CC=CC(=C1)OC(=O)N(C)CCO TP_Riv_29 0.0 bt0334,bt0063 2 0.0 CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)C,CC(C1=CC=CC(=C1)OC(=O)N(C)CCO)N(C)C -CCN(C)C(=O)OC1=C(C(=CC(=C1)C(C)NC)O)O TP_Riv_30 0.0 bt0005,bt0063 2 0.0 CCN(C)C(=O)OC1=CC(=CC=C1)C(C)NC,CCN(C)C(=O)OC1=C(C(=CC(=C1)C(C)N(C)C)O)O -CC(=O)C1=CC(=C(C(=C1)O)O)O TP_Riv_31 0.0 bt0005,bt0063,bt0063,bt0063,bt0389 3 0.0 CC(=O)C1=CC=CC(=C1)O,CC(C1=CC(=C(C(=C1)O)O)O)N(C)C,CC(C1=CC(=C(C(=C1)O)O)O)NC,CC(C1=CC(=C(C(=C1)O)O)O)N,CCN(C)C(=O)OC1=C(C(=CC(=C1)C(=O)C)O)O -CC(=O)C1=CC(=CC(=C1O)O)O TP_Riv_32 0.0 bt0005,bt0063,bt0064,bt0014,bt0063,bt0063,bt0389 3 0.0 CC(=O)C1=CC=CC(=C1)O,CC(C1=CC(=CC(=C1O)O)O)N(C)C,CC(=O)C1=CC=CC(=C1O)O,CC(=O)C1=CC(=CC=C1O)O,CC(C1=CC(=CC(=C1O)O)O)NC,CC(C1=CC(=CC(=C1O)O)O)N,CCN(C)C(=O)OC1=CC(=C(C(=C1)C(=O)C)O)O -CC(=O)C1=CC=CC(=C1O)O TP_Riv_33 0.0 bt0014,bt0063,bt0063,bt0063 3 0.0 CC(=O)C1=CC=CC(=C1)O,CC(C1=CC=CC(=C1O)O)N(C)C,CC(C1=CC=CC(=C1O)O)NC,CC(C1=CC=CC(=C1O)O)N -CC(=O)C1=CC=C(C(=C1)O)O TP_Riv_34 0.0 bt0014,bt0063,bt0063,bt0063 3 0.0 CC(=O)C1=CC=CC(=C1)O,CC(C1=CC=C(C(=C1)O)O)N(C)C,CC(C1=CC=C(C(=C1)O)O)NC,CC(C1=CC=C(C(=C1)O)O)N -C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O TP_Riv_35 0.0 bt0202,bt0389 3 0.0 CC(=O)C1=CC=CC(=C1)O,CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)CC(=O)[O-] -CC(=O)C1=CC(=CC=C1O)O TP_Riv_36 0.0 bt0064,bt0063,bt0063,bt0063 3 0.0 CC(=O)C1=CC=CC(=C1)O,CC(C1=CC(=CC=C1O)O)N(C)C,CC(C1=CC(=CC=C1O)O)NC,CC(C1=CC(=CC=C1O)O)N -CC(C1=CC(=C(C(=C1)O)O)O)NC TP_Riv_37 0.0 bt0005,bt0063,bt0389 3 0.0 CC(C1=CC=CC(=C1)O)NC,CC(C1=CC(=C(C(=C1)O)O)O)N(C)C,CCN(C)C(=O)OC1=C(C(=CC(=C1)C(C)NC)O)O -CC(C1=CC(=CC(=C1O)O)O)NC TP_Riv_38 0.0 bt0005,bt0063,bt0064,bt0014 3 0.0 CC(C1=CC=CC(=C1)O)NC,CC(C1=CC(=CC(=C1O)O)O)N(C)C,CC(C1=CC=CC(=C1O)O)NC,CC(C1=CC(=CC=C1O)O)NC -CC(C1=CC=C(C(=C1)O)O)NC TP_Riv_39 0.0 bt0014,bt0063 3 0.0 CC(C1=CC=CC(=C1)O)NC,CC(C1=CC=C(C(=C1)O)O)N(C)C -CC(C1=CC=CC(=C1O)O)NC TP_Riv_40 0.0 bt0014,bt0063 3 0.0 CC(C1=CC=CC(=C1)O)NC,CC(C1=CC=CC(=C1O)O)N(C)C -CNC(CO)C1=CC=CC(=C1)O TP_Riv_41 0.0 bt0333,bt0063 3 0.0 CC(C1=CC=CC(=C1)O)NC,CN(C)C(CO)C1=CC=CC(=C1)O -CC(C1=CC(=CC=C1O)O)NC TP_Riv_42 0.0 bt0064,bt0063 3 0.0 CC(C1=CC=CC(=C1)O)NC,CC(C1=CC(=CC=C1O)O)N(C)C -C(=O)CO TP_Riv_43 0.0 bt0333,bt0063,bt0063 3 0.0 CC=O,CNCCO,C(CO)N -C(CO)N TP_Riv_44 0.0 bt0334,bt0063 3 0.0 CCN,CNCCO -CC(C1=CC(=CC(=C1O)O)O)N TP_Riv_45 0.0 bt0005,bt0063,bt0064,bt0014 4 0.0 CC(C1=CC=CC(=C1)O)N,CC(C1=CC(=CC(=C1O)O)O)NC,CC(C1=CC=CC(=C1O)O)N,CC(C1=CC(=CC=C1O)O)N -CC(C1=CC(=C(C(=C1)O)O)O)N TP_Riv_46 0.0 bt0005,bt0063 4 0.0 CC(C1=CC=CC(=C1)O)N,CC(C1=CC(=C(C(=C1)O)O)O)NC -CC(C1=CC=C(C(=C1)O)O)N TP_Riv_47 0.0 bt0014,bt0063 4 0.0 CC(C1=CC=CC(=C1)O)N,CC(C1=CC=C(C(=C1)O)O)NC -CC(C1=CC=CC(=C1O)O)N TP_Riv_48 0.0 bt0014,bt0063 4 0.0 CC(C1=CC=CC(=C1)O)N,CC(C1=CC=CC(=C1O)O)NC -C1=CC(=CC(=C1)C(CO)N)O TP_Riv_49 0.0 bt0333,bt0063 4 0.0 CC(C1=CC=CC(=C1)O)N,CNC(CO)C1=CC=CC(=C1)O -CC(C1=CC(=CC=C1O)O)N TP_Riv_50 0.0 bt0064,bt0063 4 0.0 CC(C1=CC=CC(=C1)O)N,CC(C1=CC(=CC=C1O)O)NC -/// Pathway name: Ros, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/6b214c85-6e88-4d3e-b657-b022ae8c3839 -SMILES name combined_probability rules generation probability parent -CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C Ros 1 0 1 -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_1 0.1 bt0144 1 0.1 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CS(=O)(=O)[O-] TP_Ros_2 0.1 bt0144 1 0.1 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_3 0.1 bt0243 1 0.1 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -C=O TP_Ros_4 0.025 bt0286 2 0.1 CS(=O)(=O)[O-] -OS(=O)[O-] TP_Ros_5 0.025 bt0286 2 0.25 CS(=O)(=O)[O-] -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_6 0.010000000000000002 bt0063,bt0144 2 0.1 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F -OS(=O)(=O)[O-] TP_Ros_7 0.005000000000000001 bt0193 3 0.2 OS(=O)[O-] -CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_8 0.0 bt0082 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O TP_Ros_9 0.0 bt0241 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F TP_Ros_10 0.0 bt0005 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_11 0.0 bt0002 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_12 0.0 bt0002 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_13 0.0 bt0291 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_14 0.0 bt0242 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_15 0.0 bt0242 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_16 0.0 bt0333 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_17 0.0 bt0082,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F)O TP_Ros_18 0.0 bt0241,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C(=C2O)O)F TP_Ros_19 0.0 bt0005,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F -CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_20 0.0 bt0002,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_21 0.0 bt0002,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_22 0.0 bt0291,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_23 0.0 bt0242,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_24 0.0 bt0242,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_25 0.0 bt0333,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_26 0.0 bt0082,bt0243 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F)O TP_Ros_27 0.0 bt0241,bt0243 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C(=C2O)O)F TP_Ros_28 0.0 bt0005,bt0243 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F -CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_29 0.0 bt0002,bt0243 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_30 0.0 bt0002,bt0243 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_31 0.0 bt0291,bt0243 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_32 0.0 bt0242,bt0243 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_33 0.0 bt0242,bt0243 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_34 0.0 bt0333,bt0243 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F,CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(=O)C)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_35 0.0 bt0002,bt0082 2 0.1 CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)CC(C)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_36 0.0 bt0002,bt0082 2 0.1 CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(CC(C=CC1=C(C(C)(C)O)N=C(N=C1C2=CC=C(C=C2)F)N(C)S(=O)(=O)C)O)O TP_Ros_37 0.0 bt0241,bt0082 2 0.0 CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O -CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F TP_Ros_38 0.0 bt0005,bt0082 2 0.0 CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F -CC(C)C1=C(CCC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_39 0.0 bt0291,bt0082 2 0.0 CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(C(C(C)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_40 0.0 bt0242,bt0082 2 0.0 CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(CO)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_41 0.0 bt0333,bt0082 2 0.0 CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_42 0.0 bt0082,bt0063,bt0144 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F)O TP_Ros_43 0.0 bt0241,bt0063,bt0144 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F)O,CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F)O -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C(=C2O)O)F TP_Ros_44 0.0 bt0005,bt0063,bt0144 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C(=C2O)O)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C(=C2O)O)F -CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_45 0.0 bt0002,bt0063,bt0144 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_46 0.0 bt0002,bt0063,bt0144 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_47 0.0 bt0291,bt0063,bt0144 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_48 0.0 bt0242,bt0063,bt0144 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_49 0.0 bt0242,bt0063,bt0144 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F -CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_50 0.0 bt0333,bt0063,bt0144 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NS(=O)(=O)C)C2=CC=C(C=C2)F -/// Pathway name: Tad, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/e17d08ec-51ef-407b-81fa-fc5405fcf6a5 -SMILES name combined_probability rules generation probability parent -CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 Tad 1 0 1 -CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] TP_Tad_1 0.6 bt0430 1 0.6 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 TP_Tad_2 0.6 bt0430 1 0.6 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CNCC(=O)[O-] TP_Tad_3 0.42 bt0430 2 0.7 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] -C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 TP_Tad_4 0.42 bt0430 2 0.7 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] -C=O TP_Tad_5 0.18 bt0063 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] -C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])N(C(=O)C=O)C3C4=CC=C5C(=C4)OCO5 TP_Tad_6 0.18 bt0063 2 0.3 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] -C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])N(C(=O)CN)C3C4=CC=C5C(=C4)OCO5 TP_Tad_7 0.18 bt0063 2 0.3 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] -CN TP_Tad_8 0.18 bt0063 2 0.3 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] -C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)[O-])C(C3=CC=C4C(=C3)OCO4)N TP_Tad_9 0.168 bt0063 3 0.4 C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 -C1=CC2=C(C=C1)NC(=C2CC(C(=O)[O-])N)C(=O)C3=CC=C4C(=C3)OCO4 TP_Tad_10 0.168 bt0063 3 0.4 C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 -N TP_Tad_11 0.126 bt0063 3 0.3 CN -CN(CC(=O)[O-])C(=O)C(CC1=C(C(=O)C2=CC=C3C(=C2)OCO3)NC4=C1C=CC=C4)N TP_Tad_12 0.12 bt0063 2 0.2 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -CN(CC(=O)[O-])C(=O)C(=O)CC1=C(C(C2=CC=C3C(=C2)OCO3)N)NC4=C1C=CC=C4 TP_Tad_13 0.12 bt0063 2 0.2 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -CNC(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 TP_Tad_14 0.12 bt0243 2 0.2 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -C(=O)C(=O)[O-] TP_Tad_15 0.12 bt0243 2 0.2 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 TP_Tad_16 0.12 bt0243 2 0.2 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -C(C(=O)[O-])N TP_Tad_17 0.072 bt0067 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 -C1=CC2=C(C=C1)NC(=C2CC(=O)[O-])C(C3=CC=C4C(=C3)OCO4)N TP_Tad_18 0.0504 bt0082 4 0.3 C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)[O-])C(C3=CC=C4C(=C3)OCO4)N -C(=O)(C(=O)[O-])[O-] TP_Tad_19 0.036 bt0003 3 0.3 C(=O)C(=O)[O-] -C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)[O-])C(=O)C3=CC=C4C(=C3)OCO4 TP_Tad_20 0.033600000000000005 bt0063,bt0063 4 0.2 C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)[O-])C(C3=CC=C4C(=C3)OCO4)N,C1=CC2=C(C=C1)NC(=C2CC(C(=O)[O-])N)C(=O)C3=CC=C4C(=C3)OCO4 -C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])N(C3C4=CC=C5C(=C4)OCO5)C(=O)C(=O)[O-] TP_Tad_21 0.018 bt0003 3 0.1 C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])N(C(=O)C=O)C3C4=CC=C5C(=C4)OCO5 -CN(CC(=O)[O-])C(=O)C(=O)CC1=C(C(=O)C2=CC=C3C(=C2)OCO3)NC4=C1C=CC=C4 TP_Tad_22 0.012 bt0063,bt0063 3 0.1 CN(CC(=O)[O-])C(=O)C(CC1=C(C(=O)C2=CC=C3C(=C2)OCO3)NC4=C1C=CC=C4)N,CN(CC(=O)[O-])C(=O)C(=O)CC1=C(C(C2=CC=C3C(=C2)OCO3)N)NC4=C1C=CC=C4 -C1=CC2=C(C=C1)NC(=C2CC(C(=O)NCC(=O)[O-])N)C(=O)C3=CC=C4C(=C3)OCO4 TP_Tad_23 0.012 bt0243,bt0063 3 0.1 CN(CC(=O)[O-])C(=O)C(CC1=C(C(=O)C2=CC=C3C(=C2)OCO3)NC4=C1C=CC=C4)N,C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 -CNC(=O)C(CC1=C(C(=O)C2=CC=C3C(=C2)OCO3)NC4=C1C=CC=C4)N TP_Tad_24 0.012 bt0243,bt0063 3 0.1 CN(CC(=O)[O-])C(=O)C(CC1=C(C(=O)C2=CC=C3C(=C2)OCO3)NC4=C1C=CC=C4)N,CNC(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -CNC(=O)C(=O)CC1=C(C(C2=CC=C3C(=C2)OCO3)N)NC4=C1C=CC=C4 TP_Tad_25 0.012 bt0243,bt0063 3 0.1 CN(CC(=O)[O-])C(=O)C(=O)CC1=C(C(C2=CC=C3C(=C2)OCO3)N)NC4=C1C=CC=C4,CNC(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)NCC(=O)[O-])C(C3=CC=C4C(=C3)OCO4)N TP_Tad_26 0.012 bt0243,bt0063 3 0.1 CN(CC(=O)[O-])C(=O)C(=O)CC1=C(C(C2=CC=C3C(=C2)OCO3)N)NC4=C1C=CC=C4,C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 -C1=CC2=C(C=C1)NC(=C2CC(=O)[O-])C(=O)C3=CC=C4C(=C3)OCO4 TP_Tad_27 0.01008 bt0063,bt0082 5 0.2 C1=CC2=C(C=C1)NC(=C2CC(=O)[O-])C(C3=CC=C4C(=C3)OCO4)N,C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)[O-])C(=O)C3=CC=C4C(=C3)OCO4 -CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)N(C)C6=C3C=CC=C6)C1=O TP_Tad_28 0.0 Eawag-Soil-0019 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=C(C(=C6)O)O)C1=O TP_Tad_29 0.0 bt0005 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=CC(=C6O)O)C1=O TP_Tad_30 0.0 bt0005 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=CC=C(C(=C36)O)O)C1=O TP_Tad_31 0.0 bt0005 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN1CC(=O)N2C(CC3=C(C2C4=C(C(=C5C(=C4)OCO5)O)O)NC6=C3C=CC=C6)C1=O TP_Tad_32 0.0 bt0005 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(C2C1=O)O TP_Tad_33 0.0 bt0242 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -C1=CC2=C(C=C1)NC3=C2CC4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6 TP_Tad_34 0.0 bt0243 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)N(C)C5=C2C=CC=C5)C(=O)[O-] TP_Tad_35 0.0 Eawag-Soil-0019,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)N(C)C6=C3C=CC=C6)C1=O -CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC(=C5O)O)C(=O)[O-] TP_Tad_36 0.0 bt0005,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=CC(=C6O)O)C1=O -CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=C(C(=C5)O)O)C(=O)[O-] TP_Tad_37 0.0 bt0005,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=C(C(=C6)O)O)C1=O -CNCC(=O)N1C(CC2=C(C1C3=C(C(=C4C(=C3)OCO4)O)O)NC5=C2C=CC=C5)C(=O)[O-] TP_Tad_38 0.0 bt0005,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(CC3=C(C2C4=C(C(=C5C(=C4)OCO5)O)O)NC6=C3C=CC=C6)C1=O -CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=CC=C(C(=C25)O)O)C(=O)[O-] TP_Tad_39 0.0 bt0005,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=CC=C(C(=C36)O)O)C1=O -CNCC(=O)N1C(C2=CC=C3C(=C2)OCO3)C4=C(C5=C(C=CC=C5)N4)C(C1C(=O)[O-])O TP_Tad_40 0.0 bt0242,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(C2C1=O)O -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1C)NC5=C2C=CC=C5 TP_Tad_41 0.0 Eawag-Soil-0019 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)N(C)C5=C2C=CC=C5 TP_Tad_42 0.0 Eawag-Soil-0019,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)N(C)C6=C3C=CC=C6)C1=O -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC(=C5O)O TP_Tad_43 0.0 bt0005,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=CC(=C6O)O)C1=O -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=CC=C(C(=C25)O)O TP_Tad_44 0.0 bt0005,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=CC=C(C(=C36)O)O)C1=O -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=C(C(=C4C(=C3)OCO4)O)O)N1)NC5=C2C=CC=C5 TP_Tad_45 0.0 bt0005,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(CC3=C(C2C4=C(C(=C5C(=C4)OCO5)O)O)NC6=C3C=CC=C6)C1=O -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=C(C(=C5)O)O TP_Tad_46 0.0 bt0005,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=C(C(=C6)O)O)C1=O -CN(CC(=O)[O-])C(=O)C1C(C2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5)O TP_Tad_47 0.0 bt0242,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(C2C1=O)O -CN1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] TP_Tad_48 0.0 Eawag-Soil-0019,bt0430 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1C)NC5=C2C=CC=C5 -CN1C2=C(C=CC=C2)C3=C1C(C4=CC=C5C(=C4)OCO5)NC(C3)C(=O)[O-] TP_Tad_49 0.0 Eawag-Soil-0019,bt0430,bt0430 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)N(C)C5=C2C=CC=C5)C(=O)[O-],CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)N(C)C5=C2C=CC=C5 -C1=C(C=C2C(=C1)OCO2)C3C4=C(CC(C(=O)[O-])N3)C5=C(C=C(C(=C5)O)O)N4 TP_Tad_50 0.0 bt0005,bt0430,bt0430 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=C(C(=C5)O)O)C(=O)[O-],CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=C(C(=C5)O)O -/// Pathway name: Ter, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/7694265e-b86b-47b7-86ad-c88e44cb0a9b -SMILES name combined_probability rules generation probability parent -CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 Ter 1 0 1 -CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)CO TP_Ter_1 0.5 bt0332 1 0.5 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -C=O TP_Ter_2 0.3 bt0063 1 0.3 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -C1=CC2=C(C=C1)C(=CC=C2)C=O TP_Ter_3 0.3 bt0063 1 0.3 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CNCC1=CC=CC2=C1C=CC=C2 TP_Ter_4 0.3 bt0063 1 0.3 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CCNC TP_Ter_5 0.3 bt0063 1 0.3 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CC=O TP_Ter_6 0.3 bt0063 1 0.3 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 TP_Ter_7 0.3 bt0063 1 0.3 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -C1=CC2=C(C=C1)C(=CC=C2)C(=O)[O-] TP_Ter_8 0.27 bt0003 2 0.9 C1=CC2=C(C=C1)C(=CC=C2)C=O -CC(C)(C)C#CC=CC(=O)[O-] TP_Ter_9 0.27 bt0003 2 0.9 CC(C)(C)C#CC=CC=O -CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O TP_Ter_10 0.15 bt0001 2 0.3 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)CO -CC(C)(C#CC=CCNC)CO TP_Ter_11 0.15 bt0332 2 0.1 CC(C)(C)C#CC=CCNC -CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)CO TP_Ter_12 0.15 bt0332 2 0.1 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 -CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C(=O)[O-] TP_Ter_13 0.12 bt0003 3 0.8 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O -C1=CC2=C(C=C1)C(=CC=C2)CN TP_Ter_14 0.09 bt0063 2 0.2 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 -CC(C)(C)C#CC=CCN TP_Ter_15 0.09 bt0063 2 0.2 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 -CN TP_Ter_16 0.06 bt0063,bt0063 2 0.2 CNCC1=CC=CC2=C1C=CC=C2,CC(C)(C)C#CC=CCNC -CC(C)(C#CC=CC=O)CO TP_Ter_17 0.05 bt0063 2 0.1 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)CO -CC(C)(C#CC=CC(=O)[O-])CO TP_Ter_18 0.045000000000000005 bt0003 3 0.0 CC(C)(C#CC=CC=O)CO -CC(C)(C#CC=CC=O)C=O TP_Ter_19 0.045 bt0063 3 0.3 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O -CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)C=O TP_Ter_20 0.045 bt0063,bt0001 3 0.3 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O,CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)CO -CC(C)(C#CC=CCNC)C=O TP_Ter_21 0.045 bt0063,bt0001 3 0.3 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O,CC(C)(C#CC=CCNC)CO -CC(C)(C#CC=CCN)CO TP_Ter_22 0.045 bt0332 3 0.2 CC(C)(C)C#CC=CCN -N TP_Ter_23 0.041999999999999996 bt0063 3 0.4 CN -CC(C)(C#CC=CC=O)C(=O)[O-] TP_Ter_24 0.0405 bt0003 4 0.3 CC(C)(C#CC=CC=O)C=O -CC(C)(C#CC=CC(=O)[O-])C=O TP_Ter_25 0.0405 bt0003 4 0.0 CC(C)(C#CC=CC=O)C=O -CC(C)(C#CC=CCNC)C(=O)[O-] TP_Ter_26 0.0405 bt0003 4 0.3 CC(C)(C#CC=CCNC)C=O -CC(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)(CO)C(=O)[O-] TP_Ter_27 0.036 bt0332 4 0.3 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C(=O)[O-] -CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)C(=O)[O-] TP_Ter_28 0.036 bt0063,bt0003 4 0.3 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C(=O)[O-],CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)C=O -CC(C)(C#CC=CC(=O)[O-])C(=O)[O-] TP_Ter_29 0.0243 bt0003,bt0003 5 0.6 CC(C)(C#CC=CC=O)C(=O)[O-],CC(C)(C#CC=CC(=O)[O-])C=O -CC(C)(C)C=CC=CCNC TP_Ter_30 0.015 bt0070 2 0.05 CC(C)(C)C#CC=CCNC -CC(C)(C)C=CC=CC=O TP_Ter_31 0.015 bt0070 2 0.05 CC(C)(C)C#CC=CC=O -CC(C)(C)C=CC=CC(=O)[O-] TP_Ter_32 0.013500000000000002 bt0070 3 0.05 CC(C)(C)C#CC=CC(=O)[O-] -CC(C)(C#CC=CCN)C=O TP_Ter_33 0.0135 bt0063,bt0001 4 0.3 CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)C=O,CC(C)(C#CC=CCN)CO -CC(C#CC=CC=O)(CO)C(=O)[O-] TP_Ter_34 0.01215 bt0332 5 0.3 CC(C)(C#CC=CC=O)C(=O)[O-] -CC(C#CC=CCNC)(CO)C(=O)[O-] TP_Ter_35 0.01215 bt0332 5 0.3 CC(C)(C#CC=CCNC)C(=O)[O-] -CC(C)(C#CC=CCN)C(=O)[O-] TP_Ter_36 0.010799999999999999 bt0063 5 0.2 CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)C(=O)[O-] -CC(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)(CO)C(=O)[O-] TP_Ter_37 0.010799999999999999 bt0332 5 0.2 CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)C(=O)[O-] -CC(C)(C=CC=CCNC)CO TP_Ter_38 0.0075 bt0070,bt0332 3 0.05 CC(C)(C#CC=CCNC)CO,CC(C)(C)C=CC=CCNC -CC(C#CC=CC(=O)[O-])(CO)C(=O)[O-] TP_Ter_39 0.00729 bt0332 6 0.3 CC(C)(C#CC=CC(=O)[O-])C(=O)[O-] -CC(C)(C)C=CC=CCN TP_Ter_40 0.0045 bt0070 3 0.05 CC(C)(C)C#CC=CCN -CC(C#CC=CCN)(CO)C(=O)[O-] TP_Ter_41 0.0032399999999999994 bt0332 6 0.2 CC(C)(C#CC=CCN)C(=O)[O-] -CC(C)(C=CC=CC=O)CO TP_Ter_42 0.0025000000000000005 bt0070 3 0.05 CC(C)(C#CC=CC=O)CO -CC(C)(C=CC=CC(=O)[O-])CO TP_Ter_43 0.0022500000000000007 bt0003 4 0.05 CC(C)(C=CC=CC=O)CO -CC(C)(C=CC=CC=O)C=O TP_Ter_44 0.00225 bt0070 4 0.05 CC(C)(C#CC=CC=O)C=O -CC(C)(C=CC=CCNC)C=O TP_Ter_45 0.00225 bt0070,bt0001 4 0.05 CC(C)(C#CC=CCNC)C=O,CC(C)(C=CC=CCNC)CO -CC(C)(C=CC=CCN)CO TP_Ter_46 0.00225 bt0070,bt0332 4 0.05 CC(C)(C#CC=CCN)CO,CC(C)(C)C=CC=CCN -CC(C)(C=CC=CC=O)C(=O)[O-] TP_Ter_47 0.0020250000000000003 bt0070 5 0.05 CC(C)(C#CC=CC=O)C(=O)[O-] -CC(C)(C=CC=CC(=O)[O-])C=O TP_Ter_48 0.0020250000000000003 bt0070 5 0.05 CC(C)(C#CC=CC(=O)[O-])C=O -CC(C)(C=CC=CCNC)C(=O)[O-] TP_Ter_49 0.0020250000000000003 bt0070 5 0.05 CC(C)(C#CC=CCNC)C(=O)[O-] -CC(C)(C=CC=CC(=O)[O-])C(=O)[O-] TP_Ter_50 0.0012150000000000002 bt0003,bt0003 6 0.05 CC(C)(C=CC=CC=O)C(=O)[O-],CC(C)(C=CC=CC(=O)[O-])C=O -/// Pathway name: Tic, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/e758a730-178e-4953-bda9-e902fa0c9c04 -SMILES name combined_probability rules generation probability parent -CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F Tic 1 0 1 -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O TP_Tic_1 0.3 bt0023 1 0.3 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O TP_Tic_2 0.3 bt0023 1 0.3 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -C(=O)CO TP_Tic_3 0.3 bt0023 1 0.3 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -C(CO)O TP_Tic_4 0.3 bt0023 1 0.3 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -C(C(=O)[O-])O TP_Tic_5 0.21 bt0003 2 0.7 C(=O)CO -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O TP_Tic_6 0.12 bt0002 2 0.4 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O TP_Tic_7 0.12 bt0002 2 0.4 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)CO TP_Tic_8 0.072 bt0373 3 0.6 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-] TP_Tic_9 0.072 bt0373 3 0.6 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_10 0.048 bt0002 3 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O TP_Tic_11 0.03 bt0162 2 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O TP_Tic_12 0.015 bt0193 3 0.5 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O TP_Tic_13 0.012 bt0162,bt0002 3 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O TP_Tic_14 0.012 bt0002 3 0.0 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)CO TP_Tic_15 0.0072 bt0373 4 0.0 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-] TP_Tic_16 0.0072 bt0373 4 0.0 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O TP_Tic_17 0.006 bt0002,bt0193 4 0.4 CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O -CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O TP_Tic_18 0.006 bt0002,bt0193 4 0.4 CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_19 0.0048000000000000004 bt0162,bt0002 4 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_20 0.0048000000000000004 bt0241 4 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O -CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)CO TP_Tic_21 0.0036 bt0373 5 0.4 CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-] TP_Tic_22 0.0036 bt0373 5 0.4 CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_23 0.00288 bt0193 5 0.4 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_24 0.00048000000000000007 bt0241,bt0162 5 0.1 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(=O)C5=O -CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_25 0.000288 bt0241 6 0.1 CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCCO TP_Tic_26 0.0 bt0162 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCCO TP_Tic_27 0.0 bt0241 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCCO)O)O TP_Tic_28 0.0 bt0218 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO TP_Tic_29 0.0 bt0002 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO TP_Tic_30 0.0 bt0002 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O TP_Tic_31 0.0 bt0001 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCC=O TP_Tic_32 0.0 bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)CO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(=O)C5=O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCCO)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(=O)C5)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)OC(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5COC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(C5=O)O -C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCCO)S TP_Tic_33 0.0 bt0259 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(C5O)O TP_Tic_34 0.0 bt0241,bt0023,bt0002 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(=O)C5)O)O TP_Tic_35 0.0 bt0218,bt0023,bt0002,bt0218 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCCO)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)O -C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O TP_Tic_36 0.0 bt0334,bt0002 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O -C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(=O)C(C5O)O)S TP_Tic_37 0.0 bt0259,bt0023,bt0259,bt0002 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCCO)S,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)O)S -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)OC(C5O)O TP_Tic_38 0.0 bt0071 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5COC(=O)C(C5O)O TP_Tic_39 0.0 bt0071 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O TP_Tic_40 0.0 bt0162,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCCO -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)O TP_Tic_41 0.0 bt0241,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCCO -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)O)O)O TP_Tic_42 0.0 bt0218,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCCO)O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)O TP_Tic_43 0.0 bt0002,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)O TP_Tic_44 0.0 bt0002,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO -C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O TP_Tic_45 0.0 bt0334 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O -C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)O)S TP_Tic_46 0.0 bt0259,bt0023,bt0259 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCCO)S,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O -C(=O)C(=O)[O-] TP_Tic_47 0.0 bt0001 3 0.0 C(C(=O)[O-])O -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(C5=O)O TP_Tic_48 0.0 bt0241,bt0002 3 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(C5O)O -C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O TP_Tic_49 0.0 bt0334,bt0002 3 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(=O)C(C5=O)O)S TP_Tic_50 0.0 bt0259,bt0002,bt0259 3 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(=O)C(C5O)O)S,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -/// Pathway name: Val, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/564459a1-73d9-4b0b-a94f-cf4d24bfc31c -SMILES name combined_probability rules generation probability parent -CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O Val 1 0 1 -CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_1 0.3 bt0430 1 0.3 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)[O-] TP_Val_2 0.3 bt0430 1 0.3 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_3 0.1 Eawag-Soil-0033 1 0.1 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CC(C)C(=O)C(=O)O TP_Val_4 0.09 bt0063 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O TP_Val_5 0.09 bt0063 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -CC(C)C(C(=O)O)N TP_Val_6 0.09 bt0063 2 0.3 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN TP_Val_7 0.09 bt0063 2 0.3 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -CCCCC(=O)NC(C(C)C)C(=O)O TP_Val_8 0.04000000000000001 bt0219 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -CC(C)C(C(=O)O)NC(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_9 0.03 bt0430 2 0.3 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -N TP_Val_10 0.027 bt0063 3 0.2 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)O TP_Val_11 0.020000000000000004 bt0243 2 0.2 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -CCCCC(=O)NC(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_12 0.020000000000000004 bt0243 2 0.2 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -CCCCC(=O)N TP_Val_13 0.010000000000000002 bt0219 3 0.0 CCCCC(=O)NC(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] TP_Val_14 0.009 bt0003 3 0.1 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(N)O TP_Val_15 0.008000000000000002 bt0067 3 0.1 CCCCC(=O)NC(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN(C)N=N3)C(C(C)C)C(=O)O TP_Val_16 0.0 Eawag-Soil-0019 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O TP_Val_17 0.0 bt0241 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)C)O TP_Val_18 0.0 bt0218 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(C(C)C)C(=O)O TP_Val_19 0.0 bt0005 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(C)C)C(=O)O TP_Val_20 0.0 bt0005 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(C(C)C)C(=O)O TP_Val_21 0.0 bt0005 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(C(C)C)C(=O)O TP_Val_22 0.0 bt0005 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)C)C(=O)O)O TP_Val_23 0.0 bt0242 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CC(C)C(C(=O)O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)CCCCO TP_Val_24 0.0 bt0334 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)CO)C(=O)O TP_Val_25 0.0 bt0333 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_26 0.0 bt0243,bt0243,bt0219,bt0243 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)C)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)CO)C(=O)O -CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN(C)N=N3 TP_Val_27 0.0 Eawag-Soil-0019,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN(C)N=N3)C(C(C)C)C(=O)O -CC(C)(C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_28 0.0 bt0241,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O -CC(C)C(C=O)(NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_29 0.0 bt0218,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)C)O -CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3 TP_Val_30 0.0 bt0005,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(C(C)C)C(=O)O -CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3 TP_Val_31 0.0 bt0005,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(C)C)C(=O)O -CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O TP_Val_32 0.0 bt0005,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(C(C)C)C(=O)O -CC(C)C(C(=O)O)NCC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O TP_Val_33 0.0 bt0005,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(C(C)C)C(=O)O -CC(CO)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_34 0.0 bt0333,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)CO)C(=O)O -CCC(=O)[O-] TP_Val_35 0.0 bt0337 2 0.0 CCCCC(=O)[O-] -CC(=O)[O-] TP_Val_36 0.0 bt0337,bt0337 2 0.0 CCCCC(=O)[O-],C(CCO)CC(=O)[O-] -CCCC(C(=O)[O-])O TP_Val_37 0.0 bt0242,bt0430,bt0430 2 0.0 CCCCC(=O)[O-],CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)C)C(=O)O)O,CCCC(C(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O -C(CCO)CC(=O)[O-] TP_Val_38 0.0 bt0334,bt0430,bt0430 2 0.0 CCCCC(=O)[O-],CC(C)C(C(=O)O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)CCCCO,CC(C)C(C(=O)O)N(C(=O)CCCCO)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN(C)N=N3)O TP_Val_39 0.0 Eawag-Soil-0019,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN(C)N=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(C(C(=O)O)C(C)(C)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_40 0.0 bt0241,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O -CCCCC(=O)N(C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)C(C=O)(C(C)C)O TP_Val_41 0.0 bt0218,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)C)O -CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)O TP_Val_42 0.0 bt0005,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(C(C)C)C(=O)O -CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)O TP_Val_43 0.0 bt0005,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(C(C)C)C(=O)O -CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)O TP_Val_44 0.0 bt0005,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)O TP_Val_45 0.0 bt0005,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(C)C)C(=O)O -CCCC(C(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O TP_Val_46 0.0 bt0242,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)C)C(=O)O)O -CC(C)C(C(=O)O)N(C(=O)CCCCO)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_47 0.0 bt0334,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CC(C)C(C(=O)O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)CCCCO -CCCCC(=O)N(C(C(C)CO)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_48 0.0 bt0333,Eawag-Soil-0033 2 0.0 CCCCC(=O)N(C(C(C)C)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)CO)C(=O)O -CC(C)(C(=O)C(=O)O)O TP_Val_49 0.0 bt0241,bt0243,bt0063,bt0243 3 0.0 CC(C)C(=O)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O,CC(C)(C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CCCCC(=O)N(C(C(=O)O)C(C)(C)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -CC(CO)C(=O)C(=O)O TP_Val_50 0.0 bt0333,bt0243,bt0063,bt0243 3 0.0 CC(C)C(=O)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)CO)C(=O)O,CC(CO)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(C(C(C)CO)C(=O)O)C(C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -/// Pathway name: Vil, Pathway id: https://envipath.org/package/601a19aa-cfe2-4c13-8e3c-5fa0f8c16a22/pathway/15f0d016-032b-401a-92e1-4f48771f691c -SMILES name combined_probability rules generation probability parent -C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N Vil 1 0 1 -C1CC(C#N)NC1 TP_Vil_1 0.2 bt0430 1 0.2 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[O-] TP_Vil_2 0.2 bt0430 1 0.2 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C1CC(C#N)N(C1)C(=O)C=O TP_Vil_3 0.2 bt0063 1 0.2 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C1C2CC3(CC1CC(C2)(C3)O)N TP_Vil_4 0.2 bt0063 1 0.2 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C1CC(C(=O)N)NC1 TP_Vil_5 0.12 Eawag-Soil-0020 2 0.6 C1CC(C#N)NC1 -C1CC(C(=O)N)N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O TP_Vil_6 0.1 Eawag-Soil-0020 1 0.1 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C1CC(C(=O)[O-])NC1 TP_Vil_7 0.096 bt0027 3 0.0 C1CC(C(=O)N)NC1 -C(=O)C(=O)[O-] TP_Vil_8 0.08000000000000002 bt0430 2 0.1 C1CC(C#N)N(C1)C(=O)C=O -C1CC(C#N)N(C1)C(=O)C(=O)[O-] TP_Vil_9 0.08000000000000002 bt0003 2 0.4 C1CC(C#N)N(C1)C(=O)C=O -C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O TP_Vil_10 0.06999999999999999 bt0027 2 0.0 C1CC(C(=O)N)N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O -C(=O)(C(=O)[O-])[O-] TP_Vil_11 0.024000000000000004 bt0003,bt0430 3 0.3 C(=O)C(=O)[O-],C1CC(C#N)N(C1)C(=O)C(=O)[O-] -C(CC(=O)C(=O)N)CN TP_Vil_12 0.024 bt0063 3 0.2 C1CC(C(=O)N)NC1 -C(CC(C(=O)N)N)C=O TP_Vil_13 0.024 bt0063 3 0.2 C1CC(C(=O)N)NC1 -C(CC(=O)C(=O)[O-])CN TP_Vil_14 0.024 bt0027 4 0.1 C(CC(=O)C(=O)N)CN -C(CC(C(=O)[O-])N)C=O TP_Vil_15 0.024 bt0027 4 0.1 C(CC(C(=O)N)N)C=O -C(CC(=O)C#N)CN TP_Vil_16 0.020000000000000004 bt0063 2 0.1 C1CC(C#N)NC1 -C(CC(C#N)N)C=O TP_Vil_17 0.020000000000000004 bt0063 2 0.1 C1CC(C#N)NC1 -C1CC(C(=O)N)N(C1)C(=O)C=O TP_Vil_18 0.020000000000000004 Eawag-Soil-0020,bt0063 2 0.1 C1CC(C#N)N(C1)C(=O)C=O,C1CC(C(=O)N)N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O -C1CC(C(=O)[O-])N(C1)C(=O)C=O TP_Vil_19 0.018000000000000006 bt0027 3 0.0 C1CC(C(=O)N)N(C1)C(=O)C=O -C(CC(=O)[O-])C(C(=O)N)N TP_Vil_20 0.0144 bt0003 4 0.6 C(CC(C(=O)N)N)C=O -C(CC(=O)[O-])C(C(=O)[O-])N TP_Vil_21 0.0144 bt0027 5 0.3 C(CC(=O)[O-])C(C(=O)N)N -C(CC(=O)[O-])C(C#N)N TP_Vil_22 0.014000000000000002 bt0003 3 0.7 C(CC(C#N)N)C=O -C(CC(=O)C(=O)N)C=O TP_Vil_23 0.009600000000000001 bt0063 4 0.3 C(CC(C(=O)N)N)C=O -N TP_Vil_24 0.009600000000000001 bt0063 4 0.3 C(CC(C(=O)N)N)C=O -C(CC(=O)C(=O)[O-])C=O TP_Vil_25 0.009600000000000001 bt0027 5 0.2 C(CC(=O)C(=O)N)C=O -C(CC(=O)C#N)C=O TP_Vil_26 0.008000000000000002 bt0063 3 0.3 C(CC(C#N)N)C=O -C1CC(C(=O)N)N(C1)C(=O)C(=O)[O-] TP_Vil_27 0.008000000000000002 bt0003 3 0.0 C1CC(C(=O)N)N(C1)C(=O)C=O -C1CC(C(=O)[O-])N(C1)C(=O)C(=O)[O-] TP_Vil_28 0.007200000000000002 bt0003 4 0.0 C1CC(C(=O)[O-])N(C1)C(=O)C=O -C(CC(=O)[O-])CN TP_Vil_29 0.0072 bt0082 5 0.3 C(CC(=O)C(=O)[O-])CN -C(CC(=O)[O-])C(=O)C(=O)N TP_Vil_30 0.0072 bt0063 5 0.5 C(CC(=O)[O-])C(C(=O)N)N -C(CC(=O)[O-])C(=O)C#N TP_Vil_31 0.007000000000000001 bt0063 4 0.5 C(CC(=O)[O-])C(C#N)N -C(CC(=O)[O-])C(=O)C(=O)[O-] TP_Vil_32 0.00432 bt0063 6 0.3 C(CC(=O)[O-])C(C(=O)[O-])N -C(CC(=O)[O-])C=O TP_Vil_33 0.0036 bt0063 6 0.3 C(CC(=O)[O-])CN -C(CC=O)CN TP_Vil_34 0.0024000000000000002 bt0051 5 0.1 C(CC(C(=O)[O-])N)C=O -C(CC(=O)[O-])C(=O)[O-] TP_Vil_35 0.00144 bt0003 7 0.3 C(CC(=O)[O-])C=O -C(CC=O)C=O TP_Vil_36 0.00072 bt0063 6 0.3 C(CC=O)CN -C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O TP_Vil_37 0.0 bt0241 1 0.0 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C1CC(C#N)[N+](C1)(C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)[O-] TP_Vil_38 0.0 Eawag-Soil-0012 1 0.0 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -CN1CCCC1C#N TP_Vil_39 0.0 Eawag-Soil-0019 2 0.0 C1CC(C#N)NC1 -C1C2CC3(CC1(CC(C2)(C3)O)NCC(=O)[O-])O TP_Vil_40 0.0 bt0241,bt0430,bt0430,bt0430 2 0.0 C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[O-],C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O,C1CC(C(=O)N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O,C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O -C1CC(C#N)[N+](C1)(C(=O)C=O)[O-] TP_Vil_41 0.0 Eawag-Soil-0012,bt0063 2 0.0 C1CC(C#N)N(C1)C(=O)C=O,C1CC(C#N)[N+](C1)(C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)[O-] -C1C2CC3(CC1(CC(C2)(C3)O)N)O TP_Vil_42 0.0 bt0241,bt0063,bt0063,bt0063,bt0063 2 0.0 C1C2CC3(CC1CC(C2)(C3)O)N,C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O,C1C2CC3(CC1(CC(C2)(C3)O)NCC(=O)[O-])O,C1CC(C(=O)N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O,C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O -C1CC(C(=O)N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O TP_Vil_43 0.0 bt0241,Eawag-Soil-0020 2 0.0 C1CC(C(=O)N)N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O,C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O -C1CC(C(=O)N)[N+](C1)(C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)[O-] TP_Vil_44 0.0 Eawag-Soil-0012,Eawag-Soil-0020 2 0.0 C1CC(C(=O)N)N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O,C1CC(C#N)[N+](C1)(C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)[O-] -CN1CCCC1C(=O)N TP_Vil_45 0.0 Eawag-Soil-0019,Eawag-Soil-0020 3 0.0 C1CC(C(=O)N)NC1,CN1CCCC1C#N -C1CC(C#N)[N+](C1)(C(=O)C(=O)[O-])[O-] TP_Vil_46 0.0 Eawag-Soil-0012,bt0003 3 0.0 C1CC(C#N)N(C1)C(=O)C(=O)[O-],C1CC(C#N)[N+](C1)(C(=O)C=O)[O-] -C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O TP_Vil_47 0.0 bt0241,bt0030,bt0027 3 0.0 C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O,C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O,C1CC(C(=O)N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O -C1CC(C(=O)[O-])[N+](C1)(C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)[O-] TP_Vil_48 0.0 Eawag-Soil-0012,bt0030,bt0027 3 0.0 C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O,C1CC(C#N)[N+](C1)(C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)[O-],C1CC(C(=O)N)[N+](C1)(C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)[O-] -CN1CCCC1C(=O)[O-] TP_Vil_49 0.0 Eawag-Soil-0019,bt0030,bt0027 4 0.0 C1CC(C(=O)[O-])NC1,CN1CCCC1C#N,CN1CCCC1C(=O)N -C(CN)C(C(=O)C(=O)N)O TP_Vil_50 0.0 bt0242 4 0.0 C(CC(=O)C(=O)N)CN diff --git a/File_conversion/Prediction_output_to_mass_list/input/round 2b/enviPath_BBD_results.tsv b/File_conversion/Prediction_output_to_mass_list/input/round 2b/enviPath_BBD_results.tsv deleted file mode 100644 index 6e823bd..0000000 --- a/File_conversion/Prediction_output_to_mass_list/input/round 2b/enviPath_BBD_results.tsv +++ /dev/null @@ -1,1749 +0,0 @@ -/// Pathway name: Abe, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/91cc91eb-31bc-4a11-8169-75c6eb44f177 -SMILES name combined_probability rules generation probability parent -CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F Abe 1 0 1 -CCN1CCNCC1 TP_Abe_1 0.3 bt0063 1 0.3 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CC(=O)C TP_Abe_2 0.3 bt0063 1 0.3 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C TP_Abe_3 0.3 bt0063 1 0.3 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)C TP_Abe_4 0.3 bt0063 1 0.3 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F TP_Abe_5 0.3 bt0063 1 0.3 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O TP_Abe_6 0.3 bt0063 1 0.3 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CC=O TP_Abe_7 0.3 bt0063 1 0.3 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F TP_Abe_8 0.3 bt0063 1 0.3 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(CO)N5C(C)C)F TP_Abe_9 0.25 bt0036 1 0.25 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F -CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C=O)N5C(C)C)F TP_Abe_10 0.225 bt0001 2 0.9 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(CO)N5C(C)C)F -CCN(CCN)CC=O TP_Abe_11 0.21 bt0063 2 0.7 CCN1CCNCC1 -C1CNCCN1 TP_Abe_12 0.21 bt0063 2 0.7 CCN1CCNCC1 -CCNCCNCC=O TP_Abe_13 0.21 bt0063 2 0.7 CCN1CCNCC1 -CCNCCNCC(=O)[O-] TP_Abe_14 0.21 bt0003 3 1.0 CCNCCNCC=O -CCN(CCN)CC(=O)[O-] TP_Abe_15 0.189 bt0003 3 0.9 CCN(CCN)CC=O -CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] TP_Abe_16 0.15 bt0003 2 0.5 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CC(=O)[O-] TP_Abe_17 0.15 bt0003 2 0.5 CC=O -CCNCCN(CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] TP_Abe_18 0.15 bt0003 2 0.5 CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F -C(CNCC=O)N TP_Abe_19 0.147 bt0063 3 0.4 C1CNCCN1 -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C(=O)[O-])C TP_Abe_20 0.12 bt0003 2 0.4 CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)C -CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C(=O)[O-])N5C(C)C)F TP_Abe_21 0.1125 bt0003 3 0.5 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C=O)N5C(C)C)F -C(CNCC(=O)[O-])N TP_Abe_22 0.10289999999999999 bt0003 4 0.2 C(CNCC=O)N -CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)N1 TP_Abe_23 0.09 bt0063 2 0.2 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F -CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)N1 TP_Abe_24 0.09 bt0063 2 0.2 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F -CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC=O TP_Abe_25 0.09 bt0063 2 0.3 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F -CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F TP_Abe_26 0.09 bt0063 2 0.3 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F -CCNCC=O TP_Abe_27 0.084 bt0063,bt0063 3 0.2 CCN(CCN)CC=O,CCNCCNCC=O -CCN(CC=O)CC=O TP_Abe_28 0.084 bt0063 3 0.2 CCN(CCN)CC=O -C(=O)C=O TP_Abe_29 0.084 bt0063,bt0063 3 0.2 CCN(CCN)CC=O,CCNCCNCC=O -C(C=O)N TP_Abe_30 0.084 bt0063,bt0063 3 0.4 CCN(CCN)CC=O,CCNCCNCC=O -CCNCCN TP_Abe_31 0.084 bt0063,bt0063 3 0.4 CCN(CCN)CC=O,CCNCCNCC=O -N TP_Abe_32 0.084 bt0063 3 0.4 CCN(CCN)CC=O -CCN TP_Abe_33 0.084 bt0063 3 0.2 CCNCCNCC=O -C(C=O)NCC=O TP_Abe_34 0.084 bt0063 3 0.4 CCNCCNCC=O -CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)F)N=C1CO TP_Abe_35 0.075 bt0063 2 0.15 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(CO)N5C(C)C)F -CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)F)N=C1CO TP_Abe_36 0.075 bt0063 2 0.15 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(CO)N5C(C)C)F -CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(CO)N4C(C)C)F)CC=O TP_Abe_37 0.075 bt0063 2 0.15 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(CO)N5C(C)C)F -CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(CO)N4C(C)C)F TP_Abe_38 0.075 bt0063 2 0.15 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(CO)N5C(C)C)F -CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(CO)N5)F TP_Abe_39 0.075 bt0063 2 0.0 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(CO)N5C(C)C)F -CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C=O)N4C(C)C)F TP_Abe_40 0.0675 bt0063 3 0.3 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C=O)N5C(C)C)F -CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C=O)N5)F TP_Abe_41 0.0675 bt0063 3 0.3 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C=O)N5C(C)C)F -CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C=O)N4C(C)C)F)CC=O TP_Abe_42 0.0675 bt0063 3 0.3 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C=O)N5C(C)C)F -CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)F)N=C1C=O TP_Abe_43 0.0675 bt0063 3 0.3 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C=O)N5C(C)C)F -CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)F)N=C1C=O TP_Abe_44 0.0675 bt0063 3 0.3 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C=O)N5C(C)C)F -CCNCC(=O)[O-] TP_Abe_45 0.06720000000000001 bt0003 4 0.2 CCNCC=O -CCN(CC=O)CC(=O)[O-] TP_Abe_46 0.06720000000000001 bt0003 4 0.2 CCN(CC=O)CC=O -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCCNCC=O)C=N4)C TP_Abe_47 0.06 bt0063,bt0063 2 0.2 CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C,CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CCN)CC=O)C TP_Abe_48 0.06 bt0063,bt0063 2 0.2 CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C,CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F -CCNCCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F TP_Abe_49 0.06 bt0063,bt0063 2 0.2 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O,CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F -CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCC=O)C=N4)C TP_Abe_50 0.06 bt0063,bt0063 2 0.2 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O,CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F -/// Pathway name: Aca, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/1378bea0-8605-458d-9974-0d8adb5c3e5b -SMILES name combined_probability rules generation probability parent -CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 Aca 1 0 1 -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 TP_Aca_1 0.35 bt0070 1 0.35 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -C1=CC(=NC=C1)N TP_Aca_2 0.3 bt0067 1 0.3 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] TP_Aca_3 0.3 bt0067 1 0.3 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N TP_Aca_4 0.3 bt0430 1 0.3 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CC#CC(=O)[O-] TP_Aca_5 0.3 bt0430 1 0.3 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1 TP_Aca_6 0.15 bt0067 2 0.3 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] TP_Aca_7 0.105 bt0067,bt0070 2 0.3 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] -CC=CC(=O)[O-] TP_Aca_8 0.105 bt0430,bt0070 2 0.3 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5,CC#CC(=O)[O-] -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O TP_Aca_9 0.0 bt0005 1 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O TP_Aca_10 0.0 bt0005 1 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O TP_Aca_11 0.0 bt0005,bt0070 2 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O TP_Aca_12 0.0 bt0005,bt0070 2 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O -CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 TP_Aca_13 0.0 bt0291 2 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5C(=O)C=CCO)N TP_Aca_14 0.0 bt0333 2 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 -C1=C(C(=NC(=C1)N)O)O TP_Aca_15 0.0 bt0005,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067,bt0067 2 0.0 C1=CC(=NC=C1)N,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)NC1,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)O)O,CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)N(C1)C(=O)C=CCO -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC(=C(C=C4)O)O TP_Aca_16 0.0 bt0055 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O TP_Aca_17 0.0 bt0005,bt0067,bt0067 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)O)O -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=CC=C4 TP_Aca_18 0.0 bt0051 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] -C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N)O)O TP_Aca_19 0.0 bt0005,bt0430,bt0430,bt0430,bt0430 2 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5C(=O)C=CCO)N)O)O -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)NC1 TP_Aca_20 0.0 bt0005,bt0430,bt0430,bt0430,bt0430 2 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)N(C1)C(=O)C=CCO -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCCN)N TP_Aca_21 0.0 bt0063 2 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N -C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC=O)N)N TP_Aca_22 0.0 bt0063 2 0.0 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)N/C(=N/C(=O)[O-])/C=C\C(=O)[O-] TP_Aca_23 0.0 bt0254 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)O)O TP_Aca_24 0.0 bt0005 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C(=O)[O-] TP_Aca_25 0.0 bt0351,bt0351,bt0351,bt0351 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C(=C4)O)C(=O)NC5=NC=CC=C5)O)O -C=CC(C(=O)C(=O)[O-])C(=O)NC1=NC=CC=C1 TP_Aca_26 0.0 bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N)O)O,CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5C(=O)C=CCO)N)O)O -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4O)C(=O)NC5=NC=CC=C5)O)O TP_Aca_27 0.0 bt0064 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O -CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C(=C4)O)C(=O)NC5=NC=CC=C5)O)O TP_Aca_28 0.0 bt0064 2 0.0 CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC(=C(C=C4)O)O)NC1 TP_Aca_29 0.0 bt0055,bt0430,bt0430 3 0.0 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC(=C(C=C4)O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC(=C(C=C4)O)O -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O)NC1 TP_Aca_30 0.0 bt0005,bt0430,bt0067,bt0430 3 0.0 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O,C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N)O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O -C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C4CCCN4)N TP_Aca_31 0.0 bt0051,bt0430,bt0430 3 0.0 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=CC=C4,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=CC=C4 -C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])CN TP_Aca_32 0.0 bt0063,bt0067 3 0.0 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(=O)CCCN)N -C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])N)C=O TP_Aca_33 0.0 bt0063,bt0067 3 0.0 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1,C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C(CCC=O)N)N -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC(=C(C=C4)O)O TP_Aca_34 0.0 bt0055,bt0070 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC(=C(C=C4)O)O -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O TP_Aca_35 0.0 bt0005,bt0067,bt0070,bt0067 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)O)O -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=CC=C4 TP_Aca_36 0.0 bt0051,bt0070 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=CC=C4 -CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] TP_Aca_37 0.0 bt0291,bt0067,bt0067 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5,CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])N(C1)C(=O)C=CCO TP_Aca_38 0.0 bt0333,bt0067,bt0067 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5C(=O)C=CCO)N,C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)N(C1)C(=O)C=CCO -CC(CC(=O)[O-])O TP_Aca_39 0.0 bt0021 3 0.0 CC=CC(=O)[O-] -CCCC(=O)[O-] TP_Aca_40 0.0 bt0291,bt0430,bt0430,bt0430,bt0430 3 0.0 CC=CC(=O)[O-],CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5,CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-],CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O -C(=CC(=O)[O-])CO TP_Aca_41 0.0 bt0333,bt0430,bt0430,bt0430,bt0430 3 0.0 CC=CC(=O)[O-],C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5C(=O)C=CCO)N,C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])N(C1)C(=O)C=CCO,C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5C(=O)C=CCO)N)O)O,C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)N(C1)C(=O)C=CCO -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C(=O)[O-] TP_Aca_42 0.0 bt0351,bt0351,bt0070,bt0351,bt0351 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)[O-])O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C(=O)[O-],CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C(=C4)O)C(=O)NC5=NC=CC=C5)O)O,CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)O)O -CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O TP_Aca_43 0.0 bt0291,bt0005 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 -C1=CC(=NC=C1)NC(=O)C2=C(C(=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5C(=O)C=CCO)N)O)O TP_Aca_44 0.0 bt0333,bt0005 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5C(=O)C=CCO)N -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C(=C4)O)C(=O)NC5=NC=CC=C5)O)O TP_Aca_45 0.0 bt0064,bt0070 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C(=C4)O)C(=O)NC5=NC=CC=C5)O)O -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4O)C(=O)NC5=NC=CC=C5)O)O TP_Aca_46 0.0 bt0064,bt0070 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=NC=CC=C5)O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4O)C(=O)NC5=NC=CC=C5)O)O -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)N/C(=N/C(=O)[O-])/C=C\C(=O)[O-] TP_Aca_47 0.0 bt0254,bt0070 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)N/C(=N/C(=O)[O-])/C=C\C(=O)[O-] -CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)O)O TP_Aca_48 0.0 bt0005,bt0070 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=C(C(=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)O)O -CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O TP_Aca_49 0.0 bt0291,bt0005 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,CCCC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 -C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O)N(C1)C(=O)C=CCO TP_Aca_50 0.0 bt0333,bt0005 3 0.0 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=CC=C(C(=N5)O)O,C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5C(=O)C=CCO)N -/// Pathway name: Aml, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/a46567c8-ff6f-4603-8266-ddc1cb546c17 -SMILES name combined_probability rules generation probability parent -CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN Aml 1 0 1 -CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_1 0.8 bt0024 1 0.8 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC TP_Aml_2 0.8 bt0024 1 0.8 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CO TP_Aml_3 0.8 bt0024 1 0.8 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCO TP_Aml_4 0.8 bt0024 1 0.8 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CC=O TP_Aml_5 0.7200000000000001 bt0001 2 0.9 CCO -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] TP_Aml_6 0.6400000000000001 bt0024,bt0024 2 0.8 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC -C=O TP_Aml_7 0.6400000000000001 bt0001 2 0.8 CO -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(C=O)N1)C(=O)[O-])C(=O)[O-] TP_Aml_8 0.38400000000000006 bt0023 3 0.6 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] -C(C=O)N TP_Aml_9 0.38400000000000006 bt0023 3 0.6 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(CO)N1)C(=O)[O-])C(=O)[O-] TP_Aml_10 0.38400000000000006 bt0023 3 0.6 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] -C(CO)N TP_Aml_11 0.38400000000000006 bt0023 3 0.6 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] -CC(=O)[O-] TP_Aml_12 0.36000000000000004 bt0003 3 0.5 CC=O -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(C(=O)[O-])N1)C(=O)[O-])C(=O)[O-] TP_Aml_13 0.23040000000000002 bt0003 4 0.6 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(C=O)N1)C(=O)[O-])C(=O)[O-] -CC1=C(C(C2=CC=CC=C2)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] TP_Aml_14 0.19200000000000003 bt0029 3 0.3 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] -C(C(=O)[O-])N TP_Aml_15 0.19200000000000003 bt0003 4 0.5 C(C=O)N -CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)OC)C TP_Aml_16 0.1 bt0029 1 0.1 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_17 0.1 bt0063 1 0.1 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -N TP_Aml_18 0.1 bt0063 1 0.1 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)[O-])C TP_Aml_19 0.08000000000000002 bt0029,bt0024 2 0.1 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)OC)C -CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_20 0.08000000000000002 bt0063 2 0.1 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C -CC1=C(C(C2=CC=CC=C2)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC TP_Aml_21 0.08000000000000002 bt0029,bt0024 2 0.1 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)OC)C -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)OC TP_Aml_22 0.08000000000000002 bt0063 2 0.1 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] TP_Aml_23 0.06400000000000002 bt0063 3 0.1 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] -CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_24 0.06 bt0003 2 0.6 CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_25 0.04800000000000001 bt0003 3 0.6 CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)OC TP_Aml_26 0.04800000000000001 bt0003 3 0.6 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)OC -C(=O)C=O TP_Aml_27 0.03840000000000001 bt0063,bt0023 4 0.1 C(C=O)N,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] -CC1=C(C(C2=CC=CC=C2)C(=C(CO)N1)C(=O)[O-])C(=O)[O-] TP_Aml_28 0.03840000000000001 bt0029 4 0.1 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(CO)N1)C(=O)[O-])C(=O)[O-] -C(=O)CO TP_Aml_29 0.03840000000000001 bt0023 4 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)[O-] TP_Aml_30 0.03840000000000001 bt0003 4 0.6 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] -C(=O)C(=O)[O-] TP_Aml_31 0.023040000000000005 bt0023 5 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)[O-] -C(C(=O)[O-])O TP_Aml_32 0.023040000000000005 bt0023 5 0.5 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)[O-] -CC1=C(C(C2=CC=CC=C2)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] TP_Aml_33 0.019200000000000005 bt0063,bt0029 4 0.1 CC1=C(C(C2=CC=CC=C2)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-],CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] -CC1=C(C(C2=CC=CC=C2)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)[O-] TP_Aml_34 0.011520000000000002 bt0029 5 0.3 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)[O-] -CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=CC=CC=C2)C(=O)OC)C TP_Aml_35 0.010000000000000002 bt0063,bt0029 2 0.1 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)OC)C,CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=CC=CC=C2)C(=O)[O-])C TP_Aml_36 0.008000000000000002 bt0063,bt0029 3 0.1 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=CC=CC=C2)C(=O)[O-])C,CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C -CC1=C(C(C2=CC=CC=C2)C(=C(COCC=O)N1)C(=O)[O-])C(=O)OC TP_Aml_37 0.008000000000000002 bt0063,bt0029 3 0.1 CC1=C(C(C2=CC=CC=C2)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)OC -C(=O)(C(=O)[O-])[O-] TP_Aml_38 0.0069120000000000015 bt0003 6 0.3 C(=O)C(=O)[O-] -CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=CC=CC=C2)C(=O)OC)C TP_Aml_39 0.006 bt0029 3 0.1 CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=CC=CC=C2)C(=O)[O-])C TP_Aml_40 0.004800000000000001 bt0029 4 0.1 CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C -CC1=C(C(C2=CC=CC=C2)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)OC TP_Aml_41 0.004800000000000001 bt0029 4 0.1 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)OC -CCOC(=O)C1=C(COCCN)NC(=C(C(=O)OC)C1(C2=C(C=CC=C2)Cl)O)C TP_Aml_42 0.0 bt0241 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_43 0.0 bt0291 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1=C(COCCN)NC(C)C(C1C2=C(C=CC=C2)Cl)C(=O)OC TP_Aml_44 0.0 bt0291 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)OCCO)C(=O)OC TP_Aml_45 0.0 bt0334 1 0.0 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -CCOC(=O)C1=C(COCCN)NC(=C(C(=O)[O-])C1(C2=C(C=CC=C2)Cl)O)C TP_Aml_46 0.0 bt0241,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1=C(COCCN)NC(=C(C(=O)OC)C1(C2=C(C=CC=C2)Cl)O)C -CCOC(=O)C1C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_47 0.0 bt0291,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C -CCOC(=O)C1=C(COCCN)NC(C)C(C1C2=C(C=CC=C2)Cl)C(=O)[O-] TP_Aml_48 0.0 bt0291,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CCOC(=O)C1=C(COCCN)NC(C)C(C1C2=C(C=CC=C2)Cl)C(=O)OC -CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)OCCO)C(=O)[O-] TP_Aml_49 0.0 bt0334,bt0024 2 0.0 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)OCCO)C(=O)OC -CC1=C(C(=O)OC)C(C2=C(C=CC=C2)Cl)(C(=C(COCCN)N1)C(=O)[O-])O TP_Aml_50 0.0 bt0241,bt0024 2 0.0 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC,CCOC(=O)C1=C(COCCN)NC(=C(C(=O)OC)C1(C2=C(C=CC=C2)Cl)O)C -/// Pathway name: Atm, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/a385ff4c-427f-40fe-9f88-bf9f4c41c02b -SMILES name combined_probability rules generation probability parent -CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 Atm 1 0 1 -C=O TP_Atm_1 0.6 bt0063 1 0.6 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2 TP_Atm_2 0.6 bt0063 1 0.6 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CN TP_Atm_3 0.6 bt0063 1 0.6 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2 TP_Atm_4 0.6 bt0063 1 0.6 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2 TP_Atm_5 0.54 bt0003 2 0.9 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2 -N TP_Atm_6 0.36 bt0063 2 0.6 CN -CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO TP_Atm_7 0.25 bt0036 1 0.25 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CO TP_Atm_8 0.1 bt0063 2 0.1 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO -C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CO TP_Atm_9 0.1 bt0063 2 0.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO -C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)CO TP_Atm_10 0.08000000000000002 bt0003 3 0.0 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CO -CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O TP_Atm_11 0.05 bt0001 2 0.2 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO -CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-] TP_Atm_12 0.05 bt0003 3 1.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O -CNCCC(=O)C1=CC=CC=C1 TP_Atm_13 0.05 bt0023 4 0.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-] -C1=CC(=C(C=C1)O)C(=O)[O-] TP_Atm_14 0.05 bt0023 4 1.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-] -C1=CC(=C(C=C1)O)O TP_Atm_15 0.045000000000000005 bt0060 5 0.9 C1=CC(=C(C=C1)O)C(=O)[O-] -C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Atm_16 0.0315 bt0254 6 0.7 C1=CC(=C(C=C1)O)O -C1=CC=C(C=C1)C(=O)CC=O TP_Atm_17 0.03 bt0063 5 0.0 CNCCC(=O)C1=CC=CC=C1 -C1=CC=C(C=C1)C(=O)CCN TP_Atm_18 0.03 bt0063 5 0.0 CNCCC(=O)C1=CC=CC=C1 -C1=CC=C(C=C1)C(=O)CC(=O)[O-] TP_Atm_19 0.027 bt0003 6 0.0 C1=CC=C(C=C1)C(=O)CC=O -C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)C=O TP_Atm_20 0.020000000000000004 bt0063 3 0.1 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O -C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C=O TP_Atm_21 0.020000000000000004 bt0063 3 0.4 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O -C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)C(=O)[O-] TP_Atm_22 0.018000000000000006 bt0003 4 0.2 C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)C=O -C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C(=O)[O-] TP_Atm_23 0.018000000000000006 bt0003 4 0.2 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C=O -C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)C=O TP_Atm_24 0.018000000000000006 bt0003 4 0.0 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C=O -C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)C(=O)[O-] TP_Atm_25 0.016200000000000006 bt0003,bt0003 5 0.9 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C(=O)[O-],C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)C=O -C1=CC=C(C=C1)C(CC=O)OC2=CC=CC=C2 TP_Atm_26 0.0018000000000000006 bt0051 5 0.1 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C(=O)[O-] -C1=CC=C(C=C1)C(CC(=O)[O-])OC2=CC=CC=C2 TP_Atm_27 0.0016200000000000006 bt0003 6 0.0 C1=CC=C(C=C1)C(CC=O)OC2=CC=CC=C2 -CC1=C(C=CC=C1)O TP_Atm_28 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2,CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2,CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2,CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CNC)O,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C=O)O,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CN)O,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C(=O)[O-])O -CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CNC)O TP_Atm_29 0.0 bt0242 1 0.0 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] TP_Atm_30 0.0 bt0270 1 0.0 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C=O)O TP_Atm_31 0.0 bt0242,bt0063,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CNC)O,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CN)O -C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] TP_Atm_32 0.0 bt0270,bt0063,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2,CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-],C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] -CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CN)O TP_Atm_33 0.0 bt0242,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CNC)O -C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] TP_Atm_34 0.0 bt0270,bt0063 2 0.0 CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2,CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] -C1=CC(=C(C=C1)O)CO TP_Atm_35 0.0 bt0023,bt0023,bt0023,bt0023,bt0036,bt0023,bt0023,bt0023,bt0023 2 0.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO,C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CO,C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CO,C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)CO,CC1=C(C=CC=C1)O,CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)CO)O,C1=CC=C(C=C1)C(C(CN)O)OC2=C(C=CC=C2)CO,C1=CC=C(C=C1)C(C(C=O)O)OC2=C(C=CC=C2)CO,C1=CC=C(C=C1)C(C(C(=O)[O-])O)OC2=C(C=CC=C2)CO -CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)CO)O TP_Atm_36 0.0 bt0242,bt0036 2 0.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CNC)O -CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C(=O)[O-])O TP_Atm_37 0.0 bt0242,bt0003 3 0.0 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C=O)O -C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] TP_Atm_38 0.0 bt0270,bt0003 3 0.0 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2,C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CC(CC(=O)[O-])C(=O)[O-] -C1=CC=C(C=C1)C(C(CN)O)OC2=C(C=CC=C2)CO TP_Atm_39 0.0 bt0242,bt0036,bt0063 3 0.0 C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CO,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CN)O,CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)CO)O -C1=CC=C(C=C1)C(C(C=O)O)OC2=C(C=CC=C2)CO TP_Atm_40 0.0 bt0242,bt0036,bt0063,bt0063 3 0.0 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CO,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C=O)O,CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)CO)O,C1=CC=C(C=C1)C(C(CN)O)OC2=C(C=CC=C2)CO -C1=CC(=C(C=C1)O)C=O TP_Atm_41 0.0 bt0023,bt0023,bt0023,bt0023,bt0001,bt0023 3 0.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O,C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)C=O,C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C=O,C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)C=O,C1=CC(=C(C=C1)O)CO,CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O)O -CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O)O TP_Atm_42 0.0 bt0242,bt0001 3 0.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O,CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)CO)O -C1=CC=C(C=C1)C(C(C(=O)[O-])O)OC2=C(C=CC=C2)CO TP_Atm_43 0.0 bt0242,bt0036,bt0003 4 0.0 C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)CO,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(C(=O)[O-])O,C1=CC=C(C=C1)C(C(C=O)O)OC2=C(C=CC=C2)CO -CNCCC(C1=CC=CC=C1)OC2=C(C(=CC=C2)O)O TP_Atm_44 0.0 bt0055 4 0.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-] -CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2 TP_Atm_45 0.0 bt0051 4 0.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-] -CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-])O TP_Atm_46 0.0 bt0242,bt0003 4 0.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-],CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O)O -CNCC(C(=O)C1=CC=CC=C1)O TP_Atm_47 0.0 bt0242,bt0023,bt0023,bt0023,bt0023 5 0.0 CNCCC(=O)C1=CC=CC=C1,CC1=C(C=CC=C1)OC(C2=CC=CC=C2)C(CNC)O,CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)CO)O,CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O)O,CNCC(C(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-])O -C1=CC(=C(C(=C1)O)O)O TP_Atm_48 0.0 bt0055,bt0023,bt0051 5 0.0 C1=CC(=C(C=C1)O)C(=O)[O-],CNCCC(C1=CC=CC=C1)OC2=C(C(=CC=C2)O)O,C1=C(C(=C(C(=C1)O)O)O)C(=O)[O-] -C1=C(C(=C(C(=C1)O)O)C(=O)[O-])O TP_Atm_49 0.0 bt0005 5 0.0 C1=CC(=C(C=C1)O)C(=O)[O-] -C1=C(C(=C(C(=C1)O)O)O)C(=O)[O-] TP_Atm_50 0.0 bt0005 5 0.0 C1=CC(=C(C=C1)O)C(=O)[O-] -/// Pathway name: Bar, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/4ee5c8bc-602d-44f6-aca8-b172f7312e1c -SMILES name combined_probability rules generation probability parent -CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 Bar 1 0 1 -CCS(=O)(=O)[O-] TP_Bar_1 0.7 bt0144 1 0.7 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3 TP_Bar_2 0.7 bt0144 1 0.7 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 -CCS(=O)(=O)N1CC(CC(=O)[O-])(C1)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 TP_Bar_3 0.25 bt0030 1 0.25 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CNC4)N=C3 TP_Bar_4 0.175 bt0030,bt0144 2 0.25 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3,CCS(=O)(=O)N1CC(CC(=O)[O-])(C1)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 TP_Bar_5 0.06999999999999999 bt0063 2 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C=O)N=C3 TP_Bar_6 0.017499999999999998 bt0030 3 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C(=O)[O-])N=C3 TP_Bar_7 0.013999999999999999 bt0003 3 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3 TP_Bar_8 0.0034999999999999996 bt0030 4 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C(=O)[O-])N=C3 -C(C#N)C(CN)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 TP_Bar_9 0.0028 bt0051 4 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])CN)N=C3 TP_Bar_10 0.0007 bt0051,bt0030 5 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3,C(C#N)C(CN)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 -CCS(=O)(=O)N1CC(C1)(C(C#N)O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 TP_Bar_11 0.0 bt0242 1 0.0 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CN(C4)S(=O)(=O)CCO)N=C3 TP_Bar_12 0.0 bt0334 1 0.0 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 -C(CS(=O)(=O)[O-])O TP_Bar_13 0.0 bt0334,bt0144,bt0144,bt0144,bt0144 2 0.0 CCS(=O)(=O)[O-],C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CN(C4)S(=O)(=O)CCO)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CN(C4)S(=O)(=O)CCO)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CN(C4)S(=O)(=O)CCO)C(C#N)O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CN(C4)S(=O)(=O)CCO)C(C(=O)[O-])O)N=C3 -OS(=O)[O-] TP_Bar_14 0.0 bt0286,bt0286,bt0286 2 0.0 CCS(=O)(=O)[O-],C(CS(=O)(=O)[O-])O,C(=O)CS(=O)(=O)[O-] -CC=O TP_Bar_15 0.0 bt0286 2 0.0 CCS(=O)(=O)[O-] -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3 TP_Bar_16 0.0 bt0242,bt0144,bt0144 2 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3,CCS(=O)(=O)N1CC(C1)(C(C#N)O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CN(C4)S(=O)(=O)CCO)C(C#N)O)N=C3 -CCS(=O)(=O)N1CC(C1)(C(C(=O)[O-])O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 TP_Bar_17 0.0 bt0242,bt0030 2 0.0 CCS(=O)(=O)N1CC(CC(=O)[O-])(C1)N2C=C(C=N2)C3=NC=NC4=C3C=CN4,CCS(=O)(=O)N1CC(C1)(C(C#N)O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CN(C4)S(=O)(=O)CCO)N=C3 TP_Bar_18 0.0 bt0334,bt0030 2 0.0 CCS(=O)(=O)N1CC(CC(=O)[O-])(C1)N2C=C(C=N2)C3=NC=NC4=C3C=CN4,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CN(C4)S(=O)(=O)CCO)N=C3 -CCS(=O)(=O)N1CC(C1)(C=O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 TP_Bar_19 0.0 bt0443 2 0.44999999999999996 CCS(=O)(=O)N1CC(C1)(C(C#N)O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 -CCS(=O)(=O)N1CC(C1)(C(=O)C#N)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 TP_Bar_20 0.0 bt0002 2 0.0 CCS(=O)(=O)N1CC(C1)(C(C#N)O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CN(C4)S(=O)(=O)CCO)C(C#N)O)N=C3 TP_Bar_21 0.0 bt0334,bt0242 2 0.0 CCS(=O)(=O)N1CC(C1)(C(C#N)O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CN(C4)S(=O)(=O)CCO)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CN(C4)S(=O)(=O)CC=O)N=C3 TP_Bar_22 0.0 bt0001 2 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CN(C4)S(=O)(=O)CCO)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C(=O)[O-])O)N=C3 TP_Bar_23 0.0 bt0242,bt0030,bt0144,bt0144 3 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CNC4)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3,CCS(=O)(=O)N1CC(C1)(C(C(=O)[O-])O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CN(C4)S(=O)(=O)CCO)C(C(=O)[O-])O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 TP_Bar_24 0.0 bt0242,bt0063 3 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C=O)N=C3 TP_Bar_25 0.0 bt0063 3 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 -N TP_Bar_26 0.0 bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063,bt0063 3 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3,C(C#N)C(CN)N1C=C(C=N1)C2=NC=NC3=C2C=CN3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])CN)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)[O-])O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C#N)O)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C(=O)[O-])O)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C#N)O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C(=O)[O-])O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C#N)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C(=O)[O-])N=C3 -C(=O)CS(=O)(=O)[O-] TP_Bar_27 0.0 bt0001,bt0144,bt0144 3 0.0 C(CS(=O)(=O)[O-])O,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CN(C4)S(=O)(=O)CC=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CN(C4)S(=O)(=O)CC=O)N=C3 -C(=O)CO TP_Bar_28 0.0 bt0286,bt0333 3 0.0 C(CS(=O)(=O)[O-])O,CC=O -OS(=O)(=O)[O-] TP_Bar_29 0.0 bt0193 3 0.0 OS(=O)[O-] -CC(=O)[O-] TP_Bar_30 0.0 bt0003 3 0.5 CC=O -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C=O)N=C3 TP_Bar_31 0.0 bt0443,bt0144 3 0.44999999999999996 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3,CCS(=O)(=O)N1CC(C1)(C=O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)C#N)N=C3 TP_Bar_32 0.0 bt0002,bt0144 3 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3,CCS(=O)(=O)N1CC(C1)(C(=O)C#N)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 -CCS(=O)(=O)N1CC(C1)(C(=O)C(=O)[O-])N2C=C(C=N2)C3=NC=NC4=C3C=CN4 TP_Bar_33 0.0 bt0002,bt0030 3 0.0 CCS(=O)(=O)N1CC(C1)(C(C(=O)[O-])O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4,CCS(=O)(=O)N1CC(C1)(C(=O)C#N)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CN(C4)S(=O)(=O)CCO)C(C(=O)[O-])O)N=C3 TP_Bar_34 0.0 bt0334,bt0242,bt0030 3 0.0 CCS(=O)(=O)N1CC(C1)(C(C(=O)[O-])O)N2C=C(C=N2)C3=NC=NC4=C3C=CN4,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CN(C4)S(=O)(=O)CCO)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CN(C4)S(=O)(=O)CCO)C(C#N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CN(C4)S(=O)(=O)CC=O)N=C3 TP_Bar_35 0.0 bt0001,bt0030 3 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CN(C4)S(=O)(=O)CCO)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CN(C4)S(=O)(=O)CC=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)[O-])O)N=C3 TP_Bar_36 0.0 bt0242,bt0063,bt0030 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C(=O)[O-])O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C=O)C=O)N=C3 TP_Bar_37 0.0 bt0063,bt0030 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C#N)O)C(=O)[O-])N=C3 TP_Bar_38 0.0 bt0242,bt0003 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C(=O)[O-])N=C3 TP_Bar_39 0.0 bt0063,bt0003 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)C(=O)[O-])N=C3 TP_Bar_40 0.0 bt0002,bt0030,bt0144 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C(=O)[O-])O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)C#N)N=C3,CCS(=O)(=O)N1CC(C1)(C(=O)C(=O)[O-])N2C=C(C=N2)C3=NC=NC4=C3C=CN4 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C=O)N=C3 TP_Bar_41 0.0 bt0443,bt0063 4 0.44999999999999996 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C#N)N=C3 TP_Bar_42 0.0 bt0002,bt0063 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)C#N)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(C=O)(C=O)C(C#N)O)N=C3 TP_Bar_43 0.0 bt0063,bt0242 4 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C=O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C(=O)[O-])O)C(=O)[O-])N=C3 TP_Bar_44 0.0 bt0242,bt0003,bt0030 5 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)[O-])O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C#N)O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C=O)C(=O)[O-])N=C3 TP_Bar_45 0.0 bt0063,bt0003,bt0030 5 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C=O)C=O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C#N)O)N=C3 TP_Bar_46 0.0 bt0242,bt0051 5 0.0 C(C#N)C(CN)N1C=C(C=N1)C2=NC=NC3=C2C=CN3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C#N)O)C(=O)[O-])N=C3 -C(C#N)C(C=O)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 TP_Bar_47 0.0 bt0063,bt0051 5 0.0 C(C#N)C(CN)N1C=C(C=N1)C2=NC=NC3=C2C=CN3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(C=O)C(=O)[O-])N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C(=O)[O-])N=C3 TP_Bar_48 0.0 bt0002,bt0063,bt0030 5 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)[O-])O)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)C(=O)[O-])N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C#N)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C(=O)[O-])O)N=C3 TP_Bar_49 0.0 bt0242,bt0030 6 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])CN)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C#N)O)N=C3 -C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])C=O)N=C3 TP_Bar_50 0.0 bt0063,bt0051,bt0030 6 0.0 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])CN)N=C3,C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(C=O)C(=O)[O-])N=C3,C(C#N)C(C=O)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 -/// Pathway name: Bud, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/04496789-e025-41a7-8e84-efa39af2dbd7 -SMILES name combined_probability rules generation probability parent -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C Bud 1 0 1 -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O TP_Bud_1 0.3 bt0001 1 0.3 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 TP_Bud_2 0.21 bt0002 2 0.7 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)CO)O1 TP_Bud_3 0.2 bt0002 1 0.2 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O TP_Bud_4 0.18 bt0003 2 0.6 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1 TP_Bud_5 0.126 bt0003,bt0002 3 0.6 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O TP_Bud_6 0.054 bt0082 3 0.3 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)[O-])O1 TP_Bud_7 0.0378 bt0082,bt0002 4 0.3 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O)O TP_Bud_8 0.03 bt0021 2 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O)O TP_Bud_9 0.03 bt0021 2 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O TP_Bud_10 0.021 bt0021 3 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 -CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O TP_Bud_11 0.021 bt0021 3 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 -CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O)O TP_Bud_12 0.018 bt0021,bt0003 3 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O,CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O)O TP_Bud_13 0.018 bt0021,bt0003 3 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O,CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 TP_Bud_14 0.0147 bt0002 4 0.7 CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1)O TP_Bud_15 0.0126 bt0021,bt0003 4 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1,CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1)O TP_Bud_16 0.0126 bt0021,bt0003 4 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1,CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1 TP_Bud_17 0.00882 bt0003,bt0002 5 0.6 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1,CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC(=O)C(C)(C=CC(=O)C)C4C(CC3(C)C2(C(=O)C=O)O1)O TP_Bud_18 0.0075 bt0427 3 0.25 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O)O -CCCC1OC2CC3C4CCC5(CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O)O)O TP_Bud_19 0.006 bt0021 3 0.2 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O TP_Bud_20 0.006 bt0002 3 0.2 CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O)O TP_Bud_21 0.0054 bt0021 4 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O)O TP_Bud_22 0.0054 bt0021 4 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC(=O)C(C)(C=CC(=O)C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 TP_Bud_23 0.00525 bt0427 4 0.25 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC(=O)C(C)(C=CC(=O)C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O TP_Bud_24 0.0045 bt0427 4 0.25 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O)O -CCCC1OC2CC3C4CCC(=CC(=O)[O-])C(C)(C(=O)C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 TP_Bud_25 0.00441 bt0373 5 0.3 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 -CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)(C4C(=O)CC3(C)C2(C(=O)C=O)O1)C(=O)[O-] TP_Bud_26 0.00441 bt0373 5 0.3 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 -CCCC1OC2CC3C4CCC5(CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O)O TP_Bud_27 0.004200000000000001 bt0021 4 0.1 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)[O-])O1)O TP_Bud_28 0.0037800000000000004 bt0021 5 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)[O-])O1 -CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)[O-])O1)O TP_Bud_29 0.0037800000000000004 bt0021 5 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)[O-])O1 -CCCC1OC2CC3C4CCC5(CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O)O)O TP_Bud_30 0.0036 bt0021 4 0.2 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O)O -CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O TP_Bud_31 0.0036 bt0002,bt0003 4 0.2 CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O)O,CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC(=O)C(C)(C=CC(=O)C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1 TP_Bud_32 0.00315 bt0427 5 0.25 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)(C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1)C(=O)[O-] TP_Bud_33 0.002646 bt0373,bt0003 6 0.3 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1,CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)(C4C(=O)CC3(C)C2(C(=O)C=O)O1)C(=O)[O-] -CCCC1OC2CC3C4CCC(=CC(=O)[O-])C(C)(C(=O)C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1 TP_Bud_34 0.002646 bt0373,bt0003 6 0.3 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1,CCCC1OC2CC3C4CCC(=CC(=O)[O-])C(C)(C(=O)C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 -CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)[O-])O1 TP_Bud_35 0.002646 bt0082,bt0002 6 0.3 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1,CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC5(CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1)O)O TP_Bud_36 0.00252 bt0021 5 0.1 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 TP_Bud_37 0.002205 bt0051 6 0.5 CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)(C4C(=O)CC3(C)C2(C(=O)C=O)O1)C(=O)[O-] -CCCC1OC2CC3C4CCC(=CC(=O)[O-])C(C)(C(=O)C)C4C(CC3(C)C2(C(=O)C=O)O1)O TP_Bud_38 0.0018 bt0373 4 0.3 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)(C4C(CC3(C)C2(C(=O)C=O)O1)O)C(=O)[O-] TP_Bud_39 0.0018 bt0373 4 0.3 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC(=O)C(C)(C(CC(=O)C)O)C4C(CC3(C)C2(C(=O)C=O)O1)O TP_Bud_40 0.0015 bt0021,bt0427 4 0.2 CCCC1OC2CC3C4CCC(=O)C(C)(C=CC(=O)C)C4C(CC3(C)C2(C(=O)C=O)O1)O,CCCC1OC2CC3C4CCC5(CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O)O)O -CCCC1OC2CC3C4CCC5(CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O TP_Bud_41 0.00147 bt0021 5 0.1 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 -CCCC1OC2CC3C4CCC(=O)C(C)(C=CC(=O)C)C4C(CC3(C)C2(C(=O)[O-])O1)O TP_Bud_42 0.00135 bt0427 5 0.25 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O)O -CCCC1OC2CC3C4CCC(CC(=O)[O-])(C(C)(C(=O)C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O TP_Bud_43 0.001323 bt0373 6 0.1 CCCC1OC2CC3C4CCC5(CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC(CC(=O)C)(C(C)(C4C(=O)CC3(C)C2(C(=O)C=O)O1)C(=O)[O-])O TP_Bud_44 0.001323 bt0373 6 0.1 CCCC1OC2CC3C4CCC5(CC(=O)CC(=O)C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1 TP_Bud_45 0.001323 bt0051,bt0003 7 0.5 CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)(C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1)C(=O)[O-],CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 -CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O TP_Bud_46 0.00108 bt0002,bt0082 5 0.2 CCCC1OC2CC3C4CCC5=CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O)O,CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O -CCCC1OC2CC3C4CCC5(CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O)O)O TP_Bud_47 0.00108 bt0021,bt0082 5 0.1 CCCC1OC2CC3C4CCC5(CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O)O,CCCC1OC2CC3C4CCC5(CC(=O)CC(C5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O)O)O -CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)(C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O)C(=O)[O-] TP_Bud_48 0.00108 bt0373,bt0003 5 0.3 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O,CCCC1OC2CC3C4CCC(=CC(=O)C)C(C)(C4C(CC3(C)C2(C(=O)C=O)O1)O)C(=O)[O-] -CCCC1OC2CC3C4CCC(=CC(=O)[O-])C(C)(C(=O)C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O TP_Bud_49 0.00108 bt0373,bt0003 5 0.3 CCCC1OC2CC3C4CCC5=CC(=O)CC(=O)C5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O,CCCC1OC2CC3C4CCC(=CC(=O)[O-])C(C)(C(=O)C)C4C(CC3(C)C2(C(=O)C=O)O1)O -CCCC1OC2CC3C4CCC(=O)C(C)(C(CC(=O)C)O)C4C(=O)CC3(C)C2(C(=O)C=O)O1 TP_Bud_50 0.0010500000000000002 bt0021,bt0427 5 0.2 CCCC1OC2CC3C4CCC(=O)C(C)(C=CC(=O)C)C4C(=O)CC3(C)C2(C(=O)C=O)O1,CCCC1OC2CC3C4CCC5(CC(=O)CC(C5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1)O)O -/// Pathway name: Can, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/e1899ffc-e44f-48c9-9d35-d91e8bab21d4 -SMILES name combined_probability rules generation probability parent -CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F Can 1 0 1 -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O TP_Can_1 0.3 bt0023 1 0.3 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O TP_Can_2 0.3 bt0023 1 0.3 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O TP_Can_3 0.1 bt0001 1 0.1 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O TP_Can_4 0.03 bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O TP_Can_5 0.03 bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O TP_Can_6 0.010000000000000002 bt0003 2 0.1 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Can_7 0.0030000000000000005 bt0023 3 0.1 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Can_8 0.0030000000000000005 bt0023 3 0.1 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(=O)[O-])O)O TP_Can_9 0.0022500000000000003 bt0352 4 0.75 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -C(C(=O)C(=O)[O-])O TP_Can_10 0.0022500000000000003 bt0352 4 0.75 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C=O)O)O TP_Can_11 0.0022500000000000003 bt0352 4 0.75 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O TP_Can_12 0.0 bt0162 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O TP_Can_13 0.0 bt0002 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O TP_Can_14 0.0 bt0002 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O TP_Can_15 0.0 bt0002 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O TP_Can_16 0.0 bt0242 1 0.0 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(=O)C(C(C(C(CO)O)O)O)O TP_Can_17 0.0 bt0162,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O -C(=O)C(C(C(CO)O)O)O TP_Can_18 0.0 bt0237,bt0237,bt0237 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C(=O)C(C(C(C(CO)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C=O TP_Can_19 0.0 bt0237,bt0237,bt0237,bt0237,bt0237,bt0237,bt0237 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(=O)C(CO)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(=O)CO)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(=O)C(C=O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(=O)C=O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(=O)C(C(C(CO)O)O)O TP_Can_20 0.0 bt0002,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(=O)C(CO)O)O)O TP_Can_21 0.0 bt0002,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(=O)CO)O)O)O TP_Can_22 0.0 bt0002,bt0002 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(=O)C(C(CO)O)O)O TP_Can_23 0.0 bt0002,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C(=O)C(C(C(C(CO)O)O)O)O TP_Can_24 0.0 bt0242,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(C(C(C(C(=O)CO)O)O)O)O TP_Can_25 0.0 bt0162,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(=O)C(C(C(=O)CO)O)O)O TP_Can_26 0.0 bt0002,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(=O)C(=O)CO)O)O)O TP_Can_27 0.0 bt0002,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(=O)C(C(=O)CO)O)O)O TP_Can_28 0.0 bt0002,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C(C(C(C(C(=O)CO)O)O)O)O TP_Can_29 0.0 bt0242,bt0023 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(C=O)O4)O)O)O TP_Can_30 0.0 bt0162,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(CO)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(C=O)O4)O)O TP_Can_31 0.0 bt0002,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(C=O)O4)O)O TP_Can_32 0.0 bt0002,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(CO)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(C=O)O4)O)O TP_Can_33 0.0 bt0002,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(CO)O4)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(C=O)O4)O)O)O TP_Can_34 0.0 bt0242,bt0001 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(CO)O4)O)O)O -C1=C(C=C(CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=C1)CO)C4C(C(C(C(C=O)O4)O)O)O TP_Can_35 0.0 bt0036 2 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(=O)C(C(C(C(C=O)O)O)O)O TP_Can_36 0.0 bt0162,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(C=O)O4)O)O)O -C(=O)C(C(C(C=O)O)O)O TP_Can_37 0.0 bt0237,bt0237,bt0237,bt0237 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(=O)C(C(C(C(C=O)O)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C(=O)C(C(C(C(C=O)O)O)O)O,C1=C(C=C(CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=C1)CO)C(=O)C(C(C(C(C=O)O)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(=O)C(C(C(C=O)O)O)O TP_Can_38 0.0 bt0002,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(=O)C(C(C(CO)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(C=O)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(=O)C(C(C=O)O)O)O TP_Can_39 0.0 bt0002,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(=O)C(C(CO)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(C=O)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(=O)C(C=O)O)O)O TP_Can_40 0.0 bt0002,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(=O)C(CO)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(C=O)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(=O)C=O)O)O)O TP_Can_41 0.0 bt0002,bt0002,bt0001 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(=O)CO)O)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C(=O)C(C(C(C(C=O)O)O)O)O TP_Can_42 0.0 bt0242,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C(=O)C(C(C(C(CO)O)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(C=O)O4)O)O)O -C1=C(C=C(CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=C1)CO)C(=O)C(C(C(C(C=O)O)O)O)O TP_Can_43 0.0 bt0036,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(C=O)O)O)O)O,C1=C(C=C(CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=C1)CO)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(C(C(C(C(=O)C=O)O)O)O)O TP_Can_44 0.0 bt0162,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C(C(C(C(C(=O)CO)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(=O)C(=O)C=O)O)O)O TP_Can_45 0.0 bt0002,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(=O)C(=O)CO)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(=O)C(C=O)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(=O)C(C(=O)C=O)O)O)O TP_Can_46 0.0 bt0002,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(=O)C(C(=O)CO)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(=O)C(C(C=O)O4)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(=O)C(C(C(=O)C=O)O)O)O TP_Can_47 0.0 bt0002,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(=O)C(C(C(=O)CO)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(=O)C(C(C(C=O)O4)O)O -CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C(C(C(C(C(=O)C=O)O)O)O)O TP_Can_48 0.0 bt0242,bt0001,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C(C(C(C(C(=O)CO)O)O)O)O,CC1=CC=C(C=C1C(C2=CC=C(C3=CC=C(C=C3)F)S2)O)C4C(C(C(C(C=O)O4)O)O)O -C1=C(C=C(CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=C1)CO)C(C(C(C(C(=O)C=O)O)O)O)O TP_Can_49 0.0 bt0036,bt0023 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)C=O)O)O)O)O,C1=C(C=C(CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=C1)CO)C4C(C(C(C(C=O)O4)O)O)O -CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(C(=O)[O-])O4)O)O)O TP_Can_50 0.0 bt0162,bt0003 3 0.0 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C4C(C(C(C(C(=O)[O-])O4)O)O)O,CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2=O)C4C(C(C(C(C=O)O4)O)O)O -/// Pathway name: Cer, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/49b5630d-94bd-4fa1-88b9-46c7b7de1fd4 -SMILES name combined_probability rules generation probability parent -CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl Cer 1 0 1 -CC(=O)C TP_Cer_1 0.6 bt0023 1 0.6 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl TP_Cer_2 0.6 bt0023 1 0.6 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C)Cl TP_Cer_3 0.42 bt0014 2 0.7 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O TP_Cer_4 0.3 bt0063 1 0.3 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C TP_Cer_5 0.24 bt0029 2 0.4 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4CCNCC4 TP_Cer_6 0.2 bt0029 1 0.2 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C TP_Cer_7 0.192 bt0014 3 0.1 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl TP_Cer_8 0.18 bt0063,bt0023 2 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 TP_Cer_9 0.15 bt0036 1 0.15 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] TP_Cer_10 0.15 bt0003 2 0.5 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C4CCNCC4 TP_Cer_11 0.135 bt0001 2 0.9 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C)Cl TP_Cer_12 0.126 bt0063,bt0014 3 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO)Cl TP_Cer_13 0.09 bt0036,bt0023 2 0.15 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl,CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C)Cl TP_Cer_14 0.09 bt0003,bt0023 3 0.5 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] -CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(=O)[O-])C4CCNCC4 TP_Cer_15 0.081 bt0003 3 0.6 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C4CCNCC4 -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C=O)Cl TP_Cer_16 0.081 bt0023,bt0001 3 0.6 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C4CCNCC4,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C(=O)[O-])Cl TP_Cer_17 0.081 bt0023 4 1.0 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(=O)[O-])C4CCNCC4 -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C TP_Cer_18 0.072 bt0063,bt0029 3 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)CO)Cl TP_Cer_19 0.063 bt0036 3 0.15 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC(=O)[O-])C(=C3O)O)C)Cl TP_Cer_20 0.063 bt0003,bt0014 4 0.5 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C)Cl -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O TP_Cer_21 0.06 bt0029,bt0063 2 0.2 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4CCNCC4 -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C TP_Cer_22 0.0576 bt0063,bt0014 4 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C=O)Cl TP_Cer_23 0.0567 bt0001 4 0.4 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)CO)Cl -CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C(CCN)CC=O TP_Cer_24 0.045 bt0036,bt0063 2 0.15 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O,CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 -CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C(CCN)CC=O TP_Cer_25 0.0405 bt0063 3 0.3 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C4CCNCC4 -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO TP_Cer_26 0.036 bt0036,bt0029 3 0.15 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO)Cl -N TP_Cer_27 0.036 bt0063 3 0.1 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C)Cl TP_Cer_28 0.036 bt0063 3 0.2 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C TP_Cer_29 0.036 bt0029,bt0003 4 0.4 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C=O TP_Cer_30 0.032400000000000005 bt0029 4 0.4 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C=O)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C(=O)[O-])Cl TP_Cer_31 0.032400000000000005 bt0014 5 0.4 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C(=O)[O-])Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C(=O)[O-] TP_Cer_32 0.032400000000000005 bt0029 5 0.4 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C(=O)[O-])Cl -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC=O)CC=O TP_Cer_33 0.03 bt0063 2 0.1 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)OC1=CC(=C(C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 TP_Cer_34 0.03 bt0036 2 0.15 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4CCNCC4 -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] TP_Cer_35 0.03 bt0029,bt0003 3 0.2 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-],CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)CO TP_Cer_36 0.0288 bt0036 4 0.15 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CCN)CC(=O)[O-])C(=C3O)O)C TP_Cer_37 0.0288 bt0003,bt0014 5 0.1 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)CO)Cl TP_Cer_38 0.027 bt0036,bt0063,bt0023 3 0.15 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO)Cl,CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C(CCN)CC=O -CC(C)OC1=CC(=C(C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C4CCNCC4 TP_Cer_39 0.027 bt0001 3 0.1 CC(C)OC1=CC(=C(C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C=O TP_Cer_40 0.02592 bt0001 5 0.0 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)CO -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CC=O)CC=O)C(=C3O)O)C)Cl TP_Cer_41 0.025199999999999997 bt0014 4 0.1 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C)Cl -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C=O)Cl TP_Cer_42 0.0243 bt0063,bt0023 4 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C=O)Cl,CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C(CCN)CC=O -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C(=O)[O-])Cl TP_Cer_43 0.0243 bt0063 5 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C(=O)[O-])Cl -CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C(CCN)CC(=O)[O-] TP_Cer_44 0.0225 bt0036,bt0003 3 0.15 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-],CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C(CCN)CC=O -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC(=O)[O-])C)Cl TP_Cer_45 0.021599999999999998 bt0003 4 0.2 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C)Cl -CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(=O)[O-])C(CCN)CC=O TP_Cer_46 0.02025 bt0003 4 0.2 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C(CCN)CC=O -CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C(CCN)CC(=O)[O-] TP_Cer_47 0.02025 bt0003,bt0001 4 0.5 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C(CCN)CC=O,CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C(CCN)CC(=O)[O-] -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)CO)Cl TP_Cer_48 0.0189 bt0036,bt0063 4 0.15 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)CO)Cl -CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC=O)CC(=O)[O-] TP_Cer_49 0.018 bt0003 3 0.1 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CC=O)CC=O -CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C=O)Cl TP_Cer_50 0.01701 bt0063 5 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C=O)Cl -/// Pathway name: Clp, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/bfc0b053-943a-4201-8609-66039b3a3e10 -SMILES name combined_probability rules generation probability parent -COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 Clp 1 0 1 -COC(=O)C(=O)C1=C(C=CC=C1)Cl TP_Clp_1 0.3 bt0063 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -C1CNCC2=C1SC=C2 TP_Clp_2 0.3 bt0063 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O TP_Clp_3 0.3 bt0063 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2 TP_Clp_4 0.3 bt0063 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -CO TP_Clp_5 0.3 bt0024 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2 TP_Clp_6 0.3 bt0024 1 0.3 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -C1=CC(=C(C=C1)Cl)C(=O)C(=O)[O-] TP_Clp_7 0.27 bt0024 2 0.9 COC(=O)C(=O)C1=C(C=CC=C1)Cl -C=O TP_Clp_8 0.24 bt0001 2 0.8 CO -C(C=O)C1=C(C=CS1)CN TP_Clp_9 0.21 bt0063 2 0.7 C1CNCC2=C1SC=C2 -C(CN)C1=C(C=CS1)C=O TP_Clp_10 0.21 bt0063 2 0.7 C1CNCC2=C1SC=C2 -COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 TP_Clp_11 0.15000000000000002 bt0162 1 0.15000000000000002 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C=O TP_Clp_12 0.15 bt0024 2 0.5 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O -COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C(=O)[O-] TP_Clp_13 0.12 bt0003 2 0.4 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)SC=C2 TP_Clp_14 0.12 bt0024 2 0.4 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2 -C(C=O)C1=C(C=CS1)C=O TP_Clp_15 0.063 bt0063,bt0063 3 0.0 C(C=O)C1=C(C=CS1)CN,C(CN)C1=C(C=CS1)C=O -N TP_Clp_16 0.063 bt0063,bt0063 3 0.3 C(C=O)C1=C(C=CS1)CN,C(CN)C1=C(C=CS1)C=O -C(CN)C1=C(C=CS1)C(=O)[O-] TP_Clp_17 0.063 bt0003 3 0.3 C(CN)C1=C(C=CS1)C=O -COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC(=O)[O-])SC=C2 TP_Clp_18 0.06 bt0003 2 0.2 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C(=O)[O-] TP_Clp_19 0.06 bt0024 3 0.3 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C(=O)[O-] -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3=O)C2 TP_Clp_20 0.045000000000000005 bt0162,bt0024 2 0.15000000000000002 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2,COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 -C1CNCC2=C1S(=O)C=C2 TP_Clp_21 0.045000000000000005 bt0063 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 -COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2=O)C=O TP_Clp_22 0.045000000000000005 bt0063 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 -COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)S(=O)C=C2 TP_Clp_23 0.045000000000000005 bt0063 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 -C(C=O)C1=C(C=CS1=O)CN TP_Clp_24 0.0315 bt0063 3 0.0 C1CNCC2=C1S(=O)C=C2 -C(CN)C1=C(C=CS1=O)C=O TP_Clp_25 0.0315 bt0063 3 0.0 C1CNCC2=C1S(=O)C=C2 -C1=CSC2=C1CNCC2O TP_Clp_26 0.03 bt0242 2 0.1 C1CNCC2=C1SC=C2 -C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3)C2 TP_Clp_27 0.03 bt0051 2 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2 -C1=CC(=C(C=C1)Cl)C=O TP_Clp_28 0.027000000000000003 bt0051 3 0.1 C1=CC(=C(C=C1)Cl)C(=O)C(=O)[O-] -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC(=O)[O-])SC=C2 TP_Clp_29 0.024 bt0024 3 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC(=O)[O-])SC=C2 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2=O)C=O TP_Clp_30 0.022500000000000003 bt0024 3 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2=O)C=O -C1=CSC(=C1CN)CC(=O)[O-] TP_Clp_31 0.021 bt0003 3 0.1 C(C=O)C1=C(C=CS1)CN -C1=CC(=C(C=C1)Cl)C(=O)[O-] TP_Clp_32 0.0189 bt0003 4 0.0 C1=CC(=C(C=C1)Cl)C=O -COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2=O)C(=O)[O-] TP_Clp_33 0.018000000000000002 bt0003 3 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2=O)C=O -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)S(=O)C=C2 TP_Clp_34 0.018000000000000002 bt0024 3 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)S(=O)C=C2 -C1=CC(=C(C=C1)Cl)CNCCC2=C(C=CS2)C=O TP_Clp_35 0.015 bt0051 3 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C=O -C(C=O)C1=C(C=CS1)C(=O)[O-] TP_Clp_36 0.0126 bt0063 4 0.0 C(CN)C1=C(C=CS1)C(=O)[O-] -COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=CC=CS2 TP_Clp_37 0.012 bt0051 3 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C(=O)[O-] -C1=CC(=C(C=C1)Cl)CNCC2=C(CC=O)SC=C2 TP_Clp_38 0.012 bt0051,bt0063 3 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)SC=C2,C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3)C2 -C1=CSC2=C1CNCC2=O TP_Clp_39 0.012 bt0002 3 0.4 C1=CSC2=C1CNCC2O -C1=CC=C(C=C1)C(=O)[O-] TP_Clp_40 0.01134 bt0029 5 0.6 C1=CC(=C(C=C1)Cl)C(=O)[O-] -C(C=O)C1=C(C=CS1=O)C=O TP_Clp_41 0.00945 bt0063,bt0063 4 0.0 C(C=O)C1=C(C=CS1=O)CN,C(CN)C1=C(C=CS1=O)C=O -C(CN)C1=C(C=CS1=O)C(=O)[O-] TP_Clp_42 0.00945 bt0003 4 0.0 C(CN)C1=C(C=CS1=O)C=O -COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC(=O)[O-])S(=O)C=C2 TP_Clp_43 0.009000000000000001 bt0003 3 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)S(=O)C=C2 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2=O)C(=O)[O-] TP_Clp_44 0.009000000000000001 bt0024 4 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2=O)C(=O)[O-] -C1=CSC(=C1C=O)C(=O)CN TP_Clp_45 0.0072 bt0063 4 0.6 C1=CSC2=C1CNCC2=O -C1=CSC(=C1CN)C(=O)C=O TP_Clp_46 0.0072 bt0063 4 0.6 C1=CSC2=C1CNCC2=O -C1=CSC(=C1C=O)CC(=O)[O-] TP_Clp_47 0.0063 bt0003 4 0.1 C(C=O)C1=C(C=CS1)C=O -CC1=C(C=CS1)CNC(C2=C(C=CC=C2)Cl)C(=O)OC TP_Clp_48 0.006 bt0051 3 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC(=O)[O-])SC=C2 -C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=CC=CS2 TP_Clp_49 0.006 bt0051,bt0024 4 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C(=O)[O-],COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=CC=CS2 -C1=CC(=C(C=C1)Cl)CNCCC2=C(C=CS2)C(=O)[O-] TP_Clp_50 0.006 bt0051 4 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C(=O)[O-] -/// Pathway name: Dol, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/e6499057-12a5-48e5-aff0-1876eba3de35 -SMILES name combined_probability rules generation probability parent -CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O Dol 1 0 1 -CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC3=CC=C(C=C3F)F)C(=O)C(=O)N12 TP_Dol_1 0.2 bt0377 1 0.2 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 TP_Dol_2 0.2 bt0430 1 0.2 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 TP_Dol_3 0.12 bt0377 2 0.2 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O TP_Dol_4 0.1 bt0063 1 0.1 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -C1=C(C=O)C(=CC(=C1)F)F TP_Dol_5 0.05 bt0243 1 0.05 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)N TP_Dol_6 0.05 bt0243 1 0.05 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-] TP_Dol_7 0.05 bt0027 2 0.0 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)N -CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] TP_Dol_8 0.04000000000000001 bt0430 2 0.2 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC3=CC=C(C=C3F)F)C(=O)C(=O)N12 -C1=C(C=C(C(=C1)C(=O)[O-])F)F TP_Dol_9 0.04000000000000001 bt0003 2 0.8 C1=C(C=O)C(=CC(=C1)F)F -CC1CCOC(C(=O)[O-])N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O TP_Dol_10 0.03 bt0003 2 0.3 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O -CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12 TP_Dol_11 0.03 bt0377 3 0.0 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-] -C(=O)(C(=O)[O-])[O-] TP_Dol_12 0.024 bt0430 3 0.2 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1 TP_Dol_13 0.024 bt0430 3 0.2 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -CC1CC(O)OC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 TP_Dol_14 0.020000000000000004 bt0073 2 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -C1=C(CNC(=O)C2=CNC(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_15 0.020000000000000004 bt0063 2 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N TP_Dol_16 0.020000000000000004 bt0063 2 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N TP_Dol_17 0.020000000000000004 bt0063 2 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC1CCOC(C=O)N1 TP_Dol_18 0.020000000000000004 bt0063 2 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC1CC(O)OC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 TP_Dol_19 0.012000000000000002 bt0377 3 0.1 CC1CC(O)OC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -CC(=O)CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC1=CC=C(C=C1F)F)C(=O)C(=O)[O-])N TP_Dol_20 0.012000000000000002 bt0377 3 0.1 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC(CCOC(=O)CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC1=CC=C(C=C1F)F)C(=O)C(=O)[O-])N TP_Dol_21 0.012000000000000002 bt0377 3 0.1 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC1CCOC(C(=O)[O-])N1 TP_Dol_22 0.012000000000000002 bt0003 3 0.1 CC1CCOC(C=O)N1 -CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)N)N1 TP_Dol_23 0.010000000000000002 bt0243,bt0430 2 0.05 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1,CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)N -CC1CC(O)OC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O TP_Dol_24 0.010000000000000002 bt0073 2 0.1 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O -CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)N)C(=O)C(=O)N12 TP_Dol_25 0.010000000000000002 bt0377 2 0.0 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)N -CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)[O-])N1 TP_Dol_26 0.010000000000000002 bt0430,bt0027 3 0.0 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-],CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)N)N1 -CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)[O-])N1 TP_Dol_27 0.009 bt0430 4 0.0 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12 -CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])N1C(=O)C(=O)[O-] TP_Dol_28 0.009 bt0430 4 0.0 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12 -CC(CC=O)NC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)O TP_Dol_29 0.008000000000000002 bt0434 3 0.4 CC1CC(O)OC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 -C1=C(CNC(=O)C2=CN(CC(=O)[O-])C(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_30 0.008000000000000002 bt0024 3 0.4 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC(CCO)N TP_Dol_31 0.008000000000000002 bt0024 3 0.4 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC(=O)CCO TP_Dol_32 0.006000000000000001 bt0023 3 0.3 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -C1=C(CNC(=O)C2=CN(CC(N)O)C(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_33 0.006000000000000001 bt0023 3 0.3 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -C1=C(CNC(=O)C2=CN(CC(=O)N)C(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_34 0.006000000000000001 bt0023 3 0.3 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC(=O)CC=O TP_Dol_35 0.006000000000000001 bt0023 3 0.3 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N -CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)N)C(=O)C(=O)[O-])N1 TP_Dol_36 0.006000000000000001 bt0377 3 0.05 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)N)N1 -C1=C(CNC(=O)C(=C=O)C(=O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_37 0.006 bt0243 3 0.0 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -CC1CCOC(CNC(=O)C(=O)[O-])N1 TP_Dol_38 0.006 bt0243 3 0.05 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -C1=C(CNC(=O)/C(=C\NC(=O)C(=O)[O-])/C(=O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_39 0.006 bt0243 3 0.05 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)N)O TP_Dol_40 0.005000000000000001 bt0063 2 0.0 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)N -CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)[O-])O TP_Dol_41 0.005000000000000001 bt0063,bt0027 3 0.0 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-],CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)N)O -CC(CC=O)NC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC1=CC=C(C=C1F)F)C(=O)C(=O)[O-])O TP_Dol_42 0.004800000000000001 bt0434 4 0.4 CC1CC(O)OC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -C1=C(CNC(=O)/C(=C\N(CC(=O)[O-])C(=O)C(=O)[O-])/C(=O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_43 0.004800000000000001 bt0377 4 0.1 C1=C(CNC(=O)C2=CN(CC(=O)[O-])C(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F -CC1CC(O)OC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1 TP_Dol_44 0.0048000000000000004 bt0073 4 0.2 CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1 -CC1CCOC2CNC(=O)C(=O)N12 TP_Dol_45 0.0045000000000000005 bt0243 4 0.0 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12 -C(=C(C(=O)C(=O)[O-])C(=O)[O-])=O TP_Dol_46 0.0045000000000000005 bt0243 4 0.15000000000000002 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12 -CC1CC(O)OC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] TP_Dol_47 0.004000000000000001 bt0073 3 0.1 CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] -C1=C(CNC(=O)/C(=C\N)/C(=O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_48 0.004000000000000001 bt0063 3 0.1 CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] -CC1CCOC(C=O)N1C(=O)C(=O)[O-] TP_Dol_49 0.004000000000000001 bt0063 3 0.1 CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] -CC1CC(=O)OC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 TP_Dol_50 0.0036000000000000003 bt0002 4 0.3 CC1CC(O)OC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 -/// Pathway name: Dul, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/0612ea45-ec03-40e9-ad3c-c0348eb7580e -SMILES name combined_probability rules generation probability parent -CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 Dul 1 0 1 -C=O TP_Dul_1 0.3 bt0063 1 0.3 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3 TP_Dul_2 0.3 bt0063 1 0.3 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3 TP_Dul_3 0.3 bt0063 1 0.3 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CN TP_Dul_4 0.3 bt0063 1 0.3 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -N TP_Dul_5 0.18 bt0063 2 0.1 CN -CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 TP_Dul_6 0.15000000000000002 bt0162 1 0.15000000000000002 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3 TP_Dul_7 0.06 bt0003 2 0.2 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3 -C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O TP_Dul_8 0.030000000000000006 bt0063 2 0.1 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 -C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3=O TP_Dul_9 0.030000000000000006 bt0063 2 0.1 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 -C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3=O TP_Dul_10 0.006000000000000002 bt0003 3 0.1 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O -CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O TP_Dul_11 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O TP_Dul_12 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O TP_Dul_13 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O TP_Dul_14 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O TP_Dul_15 0.0 bt0005 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -CNCCC(=O)C1=CC=CS1 TP_Dul_16 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32,CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O,CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O,CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O,CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O -C1=CC2=C(C=C1)C(=CC=C2)O TP_Dul_17 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32,C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3,C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3=O,C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3=O,CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O,C1=CC2=C(C=C1)C(=CC=C2)OC(C(C=O)O)C3=CC=CS3,C1=CC2=C(C=C1)C(=CC=C2)OC(C(CN)O)C3=CC=CS3,CNCC(C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3)O,C1=CC2=C(C=C1)C(=CC=C2)OC(C3=CC=CS3)C(C(=O)[O-])O -CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O TP_Dul_18 0.0 bt0242 1 0.0 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3 TP_Dul_19 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CCN)C3=CC=CS3 -C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3 TP_Dul_20 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CCN)C3=CC=CS3 -C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O TP_Dul_21 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O,C1=CC2=C(C(=CC=C2C(=C1)OC(CCN)C3=CC=CS3)O)O -C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3 TP_Dul_22 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CCN)C3=CC=CS3 -C1=CC2=CC(=C(C=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O TP_Dul_23 0.0 bt0005,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O,C1=CC2=CC(=C(C=C2C(=C1)OC(CCN)C3=CC=CS3)O)O -C1=CSC(=C1)C(=O)CC=O TP_Dul_24 0.0 bt0023,bt0063,bt0023,bt0023,bt0023,bt0023,bt0023,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCCC(=O)C1=CC=CS1,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3,C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3,C1=CC2=CC(=C(C=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O,C1=CSC(=C1)C(=O)CCN -C1=CC2=C(C=C1)C(=CC=C2)OC(C(C=O)O)C3=CC=CS3 TP_Dul_25 0.0 bt0242,bt0063,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3,CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O,C1=CC2=C(C=C1)C(=CC=C2)OC(C(CN)O)C3=CC=CS3 -C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CCN)C3=CC=CS3 TP_Dul_26 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O -C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CCN)C3=CC=CS3 TP_Dul_27 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O -C1=CC2=C(C(=CC=C2C(=C1)OC(CCN)C3=CC=CS3)O)O TP_Dul_28 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O -C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CCN)C3=CC=CS3 TP_Dul_29 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O -C1=CC2=CC(=C(C=C2C(=C1)OC(CCN)C3=CC=CS3)O)O TP_Dul_30 0.0 bt0005,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O -C1=CSC(=C1)C(=O)CCN TP_Dul_31 0.0 bt0023,bt0063,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(=O)C1=CC=CS1,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CCN)C3=CC=CS3,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CCN)C3=CC=CS3,C1=CC2=C(C(=CC=C2C(=C1)OC(CCN)C3=CC=CS3)O)O,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CCN)C3=CC=CS3,C1=CC2=CC(=C(C=C2C(=C1)OC(CCN)C3=CC=CS3)O)O -C1=CC2=C(C=C1)C(=CC=C2)OC(C(CN)O)C3=CC=CS3 TP_Dul_32 0.0 bt0242,bt0063 2 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O -CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C(C(=CC=C32)O)O TP_Dul_33 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=CC=CC3=C(C(=CC=C32)O)O -CNCCC(C1=CC=CS1=O)OC2=CC=CC3=CC(=C(C=C32)O)O TP_Dul_34 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC(=C(C=C32)O)O -CNCCC(C1=CC=CS1=O)OC2=C3C=CC=CC3=C(C(=C2)O)O TP_Dul_35 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=C3C=CC=CC3=C(C(=C2)O)O -CNCCC(C1=CC=CS1=O)OC2=C(C(=CC3=C2C=CC=C3)O)O TP_Dul_36 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=C(C(=CC3=C2C=CC=C3)O)O -CNCCC(C1=CC=CS1=O)OC2=C3C(=CC=C2)C=CC(=C3O)O TP_Dul_37 0.0 bt0005,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(C1=CC=CS1)OC2=C3C(=CC=C2)C=CC(=C3O)O -CNCCC(=O)C1=CC=CS1=O TP_Dul_38 0.0 bt0023,bt0162,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCCC(=O)C1=CC=CS1,CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C(C(=CC=C32)O)O,CNCCC(C1=CC=CS1=O)OC2=CC=CC3=CC(=C(C=C32)O)O,CNCCC(C1=CC=CS1=O)OC2=C3C=CC=CC3=C(C(=C2)O)O,CNCCC(C1=CC=CS1=O)OC2=C(C(=CC3=C2C=CC=C3)O)O,CNCCC(C1=CC=CS1=O)OC2=C3C(=CC=C2)C=CC(=C3O)O -CNCC(C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3)O TP_Dul_39 0.0 bt0242,bt0162 2 0.0 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3,CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O -C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC(=O)[O-])C3=CC=CS3 TP_Dul_40 0.0 bt0005,bt0003 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3 -C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC(=O)[O-])C3=CC=CS3 TP_Dul_41 0.0 bt0005,bt0003 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3 -C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC(=O)[O-])C3=CC=CS3 TP_Dul_42 0.0 bt0005,bt0003 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3 -C1=CC2=CC(=C(C=C2C(=C1)OC(CC(=O)[O-])C3=CC=CS3)O)O TP_Dul_43 0.0 bt0005,bt0003 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3,C1=CC2=CC(=C(C=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O -C1=CC2=C(C(=CC=C2C(=C1)OC(CC(=O)[O-])C3=CC=CS3)O)O TP_Dul_44 0.0 bt0005,bt0003 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3,C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O -C1=CSC(=C1)C(=O)CC(=O)[O-] TP_Dul_45 0.0 bt0023,bt0003,bt0023,bt0023,bt0023,bt0023,bt0023 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3,C1=CSC(=C1)C(=O)CC=O,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC(=O)[O-])C3=CC=CS3,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC(=O)[O-])C3=CC=CS3,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC(=O)[O-])C3=CC=CS3,C1=CC2=CC(=C(C=C2C(=C1)OC(CC(=O)[O-])C3=CC=CS3)O)O,C1=CC2=C(C(=CC=C2C(=C1)OC(CC(=O)[O-])C3=CC=CS3)O)O -C1=CC2=C(C=C1)C(=CC=C2)OC(C3=CC=CS3)C(C(=O)[O-])O TP_Dul_46 0.0 bt0242,bt0003 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3,C1=CC2=C(C=C1)C(=CC=C2)OC(C(C=O)O)C3=CC=CS3 -C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3=O TP_Dul_47 0.0 bt0005,bt0162,bt0063 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,C1=CC(=C2C(=C1)C=CC(=C2O)O)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1=O)OC2=C3C(=CC=C2)C=CC(=C3O)O -C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3=O TP_Dul_48 0.0 bt0005,bt0162,bt0063 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,C1=CC2=C(C=C1)C(=C(C(=C2)O)O)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1=O)OC2=C(C(=CC3=C2C=CC=C3)O)O -C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3=O TP_Dul_49 0.0 bt0005,bt0162,bt0063 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,C1=CC2=C(C=C(C(=C2C=C1)O)O)OC(CC=O)C3=CC=CS3,CNCCC(C1=CC=CS1=O)OC2=C3C=CC=CC3=C(C(=C2)O)O -C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3=O)O)O TP_Dul_50 0.0 bt0005,bt0162,bt0063 3 0.0 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O,C1=CC2=C(C(=CC=C2C(=C1)OC(CC=O)C3=CC=CS3)O)O,CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C(C(=CC=C32)O)O -/// Pathway name: Eze, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/e49c0e3a-7fa7-4c29-aa86-3f3868b9c796 -SMILES name combined_probability rules generation probability parent -C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O Eze 1 0 1 -C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O TP_Eze_1 0.5 bt0430 1 0.5 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_2 0.4 bt0014 1 0.4 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O TP_Eze_3 0.2 bt0430 2 0.1 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C1=C(C=CC(=C1)N)F TP_Eze_4 0.05 bt0063 2 0.1 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O TP_Eze_5 0.05 bt0063 2 0.1 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O TP_Eze_6 0.020000000000000004 bt0063 3 0.1 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O TP_Eze_7 0.020000000000000004 bt0064 3 0.1 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -N TP_Eze_8 0.010000000000000002 bt0065 3 0.2 C1=C(C=CC(=C1)N)F -C1=C(C=C(C(=C1)O)O)F TP_Eze_9 0.010000000000000002 bt0065 3 0.2 C1=C(C=CC(=C1)N)F -C1=C(C=CC(=C1)F)C(CCC(C(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-])C(=O)[O-])O TP_Eze_10 0.010000000000000002 bt0254 4 0.5 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O -C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/F TP_Eze_11 0.010000000000000002 bt0254 4 1.0 C1=C(C=C(C(=C1)O)O)F -C(CC(C1=CC=C(C=C1)F)O)CC(=O)C2=CC=C(C(=C2)O)O TP_Eze_12 0.008000000000000002 bt0051 4 0.4 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O -C(CC(C1=CC=C(C=C1)F)O)CC(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Eze_13 0.004800000000000001 bt0254 5 0.6 C(CC(C1=CC=C(C=C1)F)O)CC(=O)C2=CC=C(C(=C2)O)O -C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-])C(=O)[O-] TP_Eze_14 0.0030000000000000005 bt0002 5 0.3 C1=C(C=CC(=C1)F)C(CCC(C(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-])C(=O)[O-])O -C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=C(C=C(C(=C2)O)O)O)C(=O)[O-])O TP_Eze_15 0.0020000000000000005 bt0064,bt0063 4 0.1 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C(CC(=O)C1=CC=C(C=C1)F)CC(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Eze_16 0.0009600000000000003 bt0002 6 0.2 C(CC(C1=CC=C(C=C1)F)O)CC(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-] -C1=C(C=CC(=C1)F)C(CCC(C(=O)/C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/O)C(=O)[O-])O TP_Eze_17 0.0008000000000000003 bt0254 5 0.4 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=C(C=C(C(=C2)O)O)O)C(=O)[O-])O -C(CC(C1=CC=C(C=C1)F)O)CC(=O)C2=C(C=C(C(=C2)O)O)O TP_Eze_18 0.0006000000000000002 bt0051 5 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=C(C=C(C(=C2)O)O)O)C(=O)[O-])O -C(CC(C1=CC=C(C=C1)F)O)CC(=O)/C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/O TP_Eze_19 0.0002400000000000001 bt0254 6 0.4 C(CC(C1=CC=C(C=C1)F)O)CC(=O)C2=C(C=C(C(=C2)O)O)O -C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_20 0.0 bt0241 1 0.0 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O TP_Eze_21 0.0 bt0002 1 0.0 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_22 0.0 bt0242 1 0.0 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O TP_Eze_23 0.0 bt0241,bt0430 2 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-] TP_Eze_24 0.0 bt0002,bt0430 2 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O -C1=C(C=CC(=C1)F)C(C(CC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O)O TP_Eze_25 0.0 bt0242,bt0430 2 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C=C(CC(=O)C(=O)[O-])C1C(CCC(C2=CC=C(C=C2)F)O)C(=O)N1C3=CC=C(C=C3)F TP_Eze_26 0.0 bt0351 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C(=CC1C(CCC(C2=CC=C(C=C2)F)O)C(=O)N1C3=CC=C(C=C3)F)CC(=O)C(=O)[O-] TP_Eze_27 0.0 bt0351 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C(=O)[O-] TP_Eze_28 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=C(C(=C1)O)O)F,C(CC(C1=CC=C(C=C1)F)O)CC(=O)C2=CC=C(C(=C2)O)O,C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=C(C=C(C(=C2)O)O)O)C(=O)[O-])O,C(CC(C1=CC=C(C=C1)F)O)CC(=O)C2=C(C=C(C(=C2)O)O)O,C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O,C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O,C1=C(C=CC(=C1)F)C(CCC2C(C3=C(C=C(C(=C3)O)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)F)C(C(CC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)(C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-],C1=C(C=CC(=C1)F)C(C(CC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)C(=O)[O-] -C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_29 0.0 bt0241,bt0014 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O TP_Eze_30 0.0 bt0002,bt0014 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O -C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O TP_Eze_31 0.0 bt0242,bt0014 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(CCC2C(C3=C(C=C(C(=C3)O)O)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_32 0.0 bt0064 2 0.0 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O -C(=CC(C(CCC(C1=CC=C(C=C1)F)O)C(=O)[O-])NC2=CC=C(C=C2)F)CC(=O)C(=O)[O-] TP_Eze_33 0.0 bt0351,bt0430 3 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C(=CC1C(CCC(C2=CC=C(C=C2)F)O)C(=O)N1C3=CC=C(C=C3)F)CC(=O)C(=O)[O-] -C=C(CC(=O)C(=O)[O-])C(C(CCC(C1=CC=C(C=C1)F)O)C(=O)[O-])NC2=CC=C(C=C2)F TP_Eze_34 0.0 bt0351,bt0430 3 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C=C(CC(=O)C(=O)[O-])C1C(CCC(C2=CC=C(C=C2)F)O)C(=O)N1C3=CC=C(C=C3)F -C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O TP_Eze_35 0.0 bt0241,bt0014,bt0430 3 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(CCC2(C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-] TP_Eze_36 0.0 bt0002,bt0014,bt0430 3 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O -C1=C(C=CC(=C1)F)C(C(CC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O)O TP_Eze_37 0.0 bt0242,bt0014,bt0430 3 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(C(CC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(C(CC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O)O -C1=C(C(=C(C(=C1)N)O)O)F TP_Eze_38 0.0 bt0005 3 0.0 C1=C(C=CC(=C1)N)F -C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)(C(=O)[O-])O)O TP_Eze_39 0.0 bt0241,bt0063 3 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O -C(CC(C1=CC=C(C=C1)F)O)CC(=O)C2=CC=C(C=C2)O TP_Eze_40 0.0 bt0051 3 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-] TP_Eze_41 0.0 bt0002,bt0063 3 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-] -C1=C(C=CC(=C1)F)C(C(CC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O)O TP_Eze_42 0.0 bt0242,bt0063 3 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(C(CC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O)O -C=C(CC(=O)C(=O)[O-])C(=O)C(CCC(C1=CC=C(C=C1)F)O)C(=O)[O-] TP_Eze_43 0.0 bt0351,bt0063 4 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O,C=C(CC(=O)C(=O)[O-])C(C(CCC(C1=CC=C(C=C1)F)O)C(=O)[O-])NC2=CC=C(C=C2)F -C(=CC(=O)C(CCC(C1=CC=C(C=C1)F)O)C(=O)[O-])CC(=O)C(=O)[O-] TP_Eze_44 0.0 bt0351,bt0063 4 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O,C(=CC(C(CCC(C1=CC=C(C=C1)F)O)C(=O)[O-])NC2=CC=C(C=C2)F)CC(=O)C(=O)[O-] -C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)(C(=O)[O-])O)O TP_Eze_45 0.0 bt0241,bt0063,bt0014 4 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)(C(=O)[O-])O)O -C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-] TP_Eze_46 0.0 bt0002,bt0063,bt0014 4 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-],C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-] -C1=C(C=CC(=C1)F)C(C(CC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O)O TP_Eze_47 0.0 bt0242,bt0063,bt0014 4 0.0 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(C(CC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O)O,C1=C(C=CC(=C1)F)C(C(CC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O)O -C1=C(C=CC(=C1)F)C(CCC(C(/C=C(/CC(=O)C(=O)[O-])\O)NC2=CC=C(C=C2)F)C(=O)[O-])O TP_Eze_48 0.0 bt0351 4 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O -C1=C(C=CC(=C1)F)C(CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O TP_Eze_49 0.0 bt0241,bt0064 4 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)(C(=O)[O-])O)O -C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)C(=O)[O-] TP_Eze_50 0.0 bt0002,bt0064 4 0.0 C1=C(C=CC(=C1)F)C(CCC(C(C2=C(C=C(C(=C2)O)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O,C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-] -/// Pathway name: Fex, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/67e587f8-e065-4823-a650-67ae452f515c -SMILES name combined_probability rules generation probability parent -CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O Fex 1 0 1 -CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O TP_Fex_1 0.2 bt0063 1 0.2 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_2 0.2 bt0063 1 0.2 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O TP_Fex_3 0.2 bt0063 1 0.2 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O TP_Fex_4 0.16000000000000003 bt0003 2 0.8 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_5 0.16000000000000003 bt0003 2 0.8 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O TP_Fex_6 0.1 bt0063 2 0.2 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC(=O)[O-])O TP_Fex_7 0.06 bt0003 3 0.2 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC=O)O TP_Fex_8 0.04000000000000001 bt0063 2 0.2 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCN)O)C(=O)O TP_Fex_9 0.04000000000000001 bt0063 2 0.2 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC(=O)[O-])O TP_Fex_10 0.03200000000000001 bt0063 3 0.2 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC(=O)[O-])CC(=O)[O-])O TP_Fex_11 0.016000000000000004 bt0003 4 0.5 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC(=O)[O-])O -N TP_Fex_12 0.010000000000000002 bt0063 3 0.1 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O -CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O TP_Fex_13 0.0 bt0241 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O TP_Fex_14 0.0 bt0002 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O TP_Fex_15 0.0 bt0242 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(CN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O TP_Fex_16 0.0 bt0242 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(CO)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O TP_Fex_17 0.0 bt0332 1 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCC=O)C(=O)O TP_Fex_18 0.0 bt0002,bt0063,bt0063,bt0063,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCN)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(C=O)O)O)C(=O)O TP_Fex_19 0.0 bt0242,bt0063,bt0063,bt0063,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CN)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CC=O)O)O)C(=O)O TP_Fex_20 0.0 bt0242,bt0063,bt0063,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(CO)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O TP_Fex_21 0.0 bt0332,bt0063,bt0063,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)(C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_22 0.0 bt0241,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O TP_Fex_23 0.0 bt0002,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_24 0.0 bt0242,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_25 0.0 bt0242,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(C(C=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_26 0.0 bt0242 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCC(C(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_27 0.0 bt0242 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(CO)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_28 0.0 bt0332,bt0063 2 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3(CCNCC3)O)O TP_Fex_29 0.0 bt0241,bt0063 2 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O,CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCC(=O)[O-])C(=O)O TP_Fex_30 0.0 bt0002,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCC=O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CC(=O)[O-])O)O)C(=O)O TP_Fex_31 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CC=O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(C(=O)[O-])O)O)C(=O)O TP_Fex_32 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(C=O)O)O)C(=O)O -CC(CO)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O TP_Fex_33 0.0 bt0332,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])(C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_34 0.0 bt0241,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)(C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O TP_Fex_35 0.0 bt0002,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCC(C(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_36 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCC(C(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_37 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(C(CCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CCCNCCC(C(C(=O)[O-])O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_38 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(C(C=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O TP_Fex_39 0.0 bt0242,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -CC(CO)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_40 0.0 bt0332,bt0003 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(CO)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)(CC=O)O)O TP_Fex_41 0.0 bt0241,bt0063,bt0063 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)(C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3(CCNCC3)O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)C(CN)O)O TP_Fex_42 0.0 bt0242,bt0063 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCC(C(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)C(C=O)O)O TP_Fex_43 0.0 bt0242,bt0063 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(C(C=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)(CC=O)O)O TP_Fex_44 0.0 bt0241,bt0063,bt0063 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)(C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)(CC=O)O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)C(C=O)O)O TP_Fex_45 0.0 bt0242,bt0063,bt0063,bt0063,bt0063 3 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(C(C=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCC(C(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)C(CN)O)O,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)C(C=O)O)O -CC(C)(C1=CC=C(C=C1)C(=O)CCCN)C(=O)O TP_Fex_46 0.0 bt0002,bt0063,bt0063 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O -CC(C)(C1=CC=C(C=C1)C(CC(CN)O)O)C(=O)O TP_Fex_47 0.0 bt0242,bt0063,bt0063 3 0.0 CC(C)(C1=CC=C(C=C1)C(CCCN)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(CC(CNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)(CC(=O)[O-])O)O TP_Fex_48 0.0 bt0241,bt0063,bt0003 4 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC(=O)[O-])O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])(C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)(CC=O)O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC(=O)[O-])C(CN)O)O TP_Fex_49 0.0 bt0242,bt0063,bt0003 4 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC(=O)[O-])O,CC(C)(C1=CC=C(C=C1)C(CCCNCC(C(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)O)C(=O)O,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)C(CN)O)O -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)C(C(=O)[O-])O)O TP_Fex_50 0.0 bt0242,bt0063,bt0003 4 0.0 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC(=O)[O-])O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(C(C(=O)[O-])O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)C(C=O)O)O -/// Pathway name: Fin, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/67cfddff-628d-4d5d-8a4c-c9ec6015622f -SMILES name combined_probability rules generation probability parent -CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N Fin 1 0 1 -CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N TP_Fin_1 0.5 bt0001 1 0.5 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N -CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N TP_Fin_2 0.35 bt0003 2 0.7 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N -CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N TP_Fin_3 0.13999999999999999 bt0001 3 0.4 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N -CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N TP_Fin_4 0.08399999999999999 bt0003 4 0.6 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N -CCCCCCCCC1=CC=C(C=C1)CCC(CO)N TP_Fin_5 0.06999999999999999 bt0051 3 0.2 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N -CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N TP_Fin_6 0.041999999999999996 bt0051,bt0001 4 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N,CCCCCCCCC1=CC=C(C=C1)CCC(CO)N -CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N TP_Fin_7 0.029399999999999996 bt0003 5 0.2 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N -N TP_Fin_8 0.0042 bt0063 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N -CCCCCCCCC1=CC=C(C=C1)CCC(=O)C=O TP_Fin_9 0.0042 bt0063 5 0.1 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N -CCCCCCCCC1=CC=C(C=C1)CCC(=O)C(=O)[O-] TP_Fin_10 0.00378 bt0003 6 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(=O)C=O -CCCCCCCCC1=CC=C(C=C1)CCC(=O)[O-] TP_Fin_11 0.001134 bt0082 7 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(=O)C(=O)[O-] -CC(CCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N)C(CC(=O)[O-])C(=O)[O-] TP_Fin_12 0.0 bt0269 1 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N -CCCCCCCCC1=CC=C(C=C1)C(CC(CO)(CO)N)O TP_Fin_13 0.0 bt0242 1 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N -CCCCCCCCC1=CC=C(C=C1)CC(C(CO)(CO)N)O TP_Fin_14 0.0 bt0242 1 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N -CCCCCCCC(C1=CC=C(C=C1)CCC(CO)(CO)N)O TP_Fin_15 0.0 bt0242 1 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N -CC(CCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N)C(CC(=O)[O-])C(=O)[O-] TP_Fin_16 0.0 bt0269,bt0001 2 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N,CC(CCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N)C(CC(=O)[O-])C(=O)[O-] -CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)(CO)N)O TP_Fin_17 0.0 bt0242,bt0001 2 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N,CCCCCCCC(C1=CC=C(C=C1)CCC(CO)(CO)N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)(CO)N)O TP_Fin_18 0.0 bt0242,bt0001 2 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N,CCCCCCCCC1=CC=C(C=C1)CC(C(CO)(CO)N)O -CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)(CO)N)O TP_Fin_19 0.0 bt0242,bt0001 2 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N,CCCCCCCCC1=CC=C(C=C1)C(CC(CO)(CO)N)O -CC(CCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N)C(CC(=O)[O-])C(=O)[O-] TP_Fin_20 0.0 bt0269,bt0003 3 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N,CC(CCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N)C(CC(=O)[O-])C(=O)[O-] -CCCCCCCCC1=CC=C(C=C1)C(CC(CO)(C(=O)[O-])N)O TP_Fin_21 0.0 bt0242,bt0003 3 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N,CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)(CO)N)O -CCCCCCCC(C1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N)O TP_Fin_22 0.0 bt0242,bt0003 3 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N,CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)(CO)N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(CO)(C(=O)[O-])N)O TP_Fin_23 0.0 bt0242,bt0003 3 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N,CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)(CO)N)O -CC(CCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N)C(CC(=O)[O-])C(=O)[O-] TP_Fin_24 0.0 bt0269,bt0001 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N,CC(CCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N)C(CC(=O)[O-])C(=O)[O-] -CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N)O TP_Fin_25 0.0 bt0242,bt0001 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N,CCCCCCCC(C1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)(C(=O)[O-])N)O TP_Fin_26 0.0 bt0242,bt0001 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N,CCCCCCCCC1=CC=C(C=C1)CC(C(CO)(C(=O)[O-])N)O -CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)(C(=O)[O-])N)O TP_Fin_27 0.0 bt0242,bt0001 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N,CCCCCCCCC1=CC=C(C=C1)C(CC(CO)(C(=O)[O-])N)O -C(CCCCO)CCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N TP_Fin_28 0.0 bt0334 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N -CCCCCCCCC1=CC=C(C=C1)CCC(C)(N)O TP_Fin_29 0.0 bt0218 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N -CC(CCCCCCC1=CC=C(C=C1)CCC(CO)N)C(CC(=O)[O-])C(=O)[O-] TP_Fin_30 0.0 bt0269,bt0051 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N,CC(CCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N)C(CC(=O)[O-])C(=O)[O-] -CCCCCCCCC1=CC=C(C=C1)C(CC(CO)N)O TP_Fin_31 0.0 bt0242,bt0051 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N,CCCCCCCCC1=CC=C(C=C1)C(CC(CO)(C(=O)[O-])N)O -CCCCCCCC(C1=CC=C(C=C1)CCC(CO)N)O TP_Fin_32 0.0 bt0242,bt0051 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N,CCCCCCCC(C1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(CO)N)O TP_Fin_33 0.0 bt0242,bt0051 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N,CCCCCCCCC1=CC=C(C=C1)CC(C(CO)(C(=O)[O-])N)O -CCCCCCCCC1=CC=C(C=C1)CCC(=O)CO TP_Fin_34 0.0 bt0063 4 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N -CC(CCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N)C(CC(=O)[O-])C(=O)[O-] TP_Fin_35 0.0 bt0269,bt0003 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N,CC(CCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N)C(CC(=O)[O-])C(=O)[O-] -CCCCCCCC(C1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N)O TP_Fin_36 0.0 bt0242,bt0003 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N,CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N)O -CCCCCCCCC1=CC=C(C=C1)C(CC(C(=O)[O-])(C(=O)[O-])N)O TP_Fin_37 0.0 bt0242,bt0003 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N,CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)(C(=O)[O-])N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(C(=O)[O-])(C(=O)[O-])N)O TP_Fin_38 0.0 bt0242,bt0003 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N,CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)(C(=O)[O-])N)O -C(CCCCO)CCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N TP_Fin_39 0.0 bt0334,bt0003 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N,C(CCCCO)CCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N -CC(CCCCCCC1=CC=C(C=C1)CCC(C=O)N)C(CC(=O)[O-])C(=O)[O-] TP_Fin_40 0.0 bt0269,bt0051,bt0001 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N,CC(CCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N)C(CC(=O)[O-])C(=O)[O-],CC(CCCCCCC1=CC=C(C=C1)CCC(CO)N)C(CC(=O)[O-])C(=O)[O-] -CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)N)O TP_Fin_41 0.0 bt0242,bt0051,bt0001 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N,CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)(C(=O)[O-])N)O,CCCCCCCCC1=CC=C(C=C1)C(CC(CO)N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)N)O TP_Fin_42 0.0 bt0242,bt0051,bt0001 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N,CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)(C(=O)[O-])N)O,CCCCCCCCC1=CC=C(C=C1)CC(C(CO)N)O -CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)N)O TP_Fin_43 0.0 bt0242,bt0051,bt0001 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N,CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N)O,CCCCCCCC(C1=CC=C(C=C1)CCC(CO)N)O -C(CCCCO)CCCC1=CC=C(C=C1)CCC(C=O)N TP_Fin_44 0.0 bt0334,bt0051 5 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N,C(CCCCO)CCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N -CCCCCCCCC1=CC=C(CCCN)C=C1 TP_Fin_45 0.0 bt0051 6 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N -CC(CCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N)C(CC(=O)[O-])C(=O)[O-] TP_Fin_46 0.0 bt0269,bt0051,bt0003 6 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N,CC(CCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N)C(CC(=O)[O-])C(=O)[O-],CC(CCCCCCC1=CC=C(C=C1)CCC(C=O)N)C(CC(=O)[O-])C(=O)[O-] -CCCCCCCC(C1=CC=C(C=C1)CCC(C(=O)[O-])N)O TP_Fin_47 0.0 bt0242,bt0051,bt0003 6 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N,CCCCCCCC(C1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N)O,CCCCCCCC(C1=CC=C(C=C1)CCC(C=O)N)O -CCCCCCCCC1=CC=C(C=C1)CC(C(C(=O)[O-])N)O TP_Fin_48 0.0 bt0242,bt0051,bt0003 6 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N,CCCCCCCCC1=CC=C(C=C1)CC(C(C(=O)[O-])(C(=O)[O-])N)O,CCCCCCCCC1=CC=C(C=C1)CC(C(C=O)N)O -CCCCCCCCC1=CC=C(C=C1)C(CC(C(=O)[O-])N)O TP_Fin_49 0.0 bt0242,bt0051,bt0003 6 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N,CCCCCCCCC1=CC=C(C=C1)C(CC(C(=O)[O-])(C(=O)[O-])N)O,CCCCCCCCC1=CC=C(C=C1)C(CC(C=O)N)O -C(CCCCO)CCCC1=CC=C(C=C1)CCC(C(=O)[O-])N TP_Fin_50 0.0 bt0334,bt0051,bt0003 6 0.0 CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N,C(CCCCO)CCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N,C(CCCCO)CCCC1=CC=C(C=C1)CCC(C=O)N -/// Pathway name: Irb, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/d37d7ef4-0e0b-4365-95e8-af7e49ba8d7f -SMILES name combined_probability rules generation probability parent -CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 Irb 1 0 1 -CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_1 0.3 bt0430 1 0.3 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCCC2)C(=O)N1 TP_Irb_2 0.15000000000000002 bt0243 1 0.15000000000000002 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O TP_Irb_3 0.15000000000000002 bt0243 1 0.15000000000000002 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] TP_Irb_4 0.07500000000000001 bt0003 2 0.5 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N TP_Irb_5 0.0 bt0350 1 0.0 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_6 0.0 bt0350 1 0.0 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCCC2)C(=O)N1CC3=C(C(=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O)O TP_Irb_7 0.0 bt0005 1 0.0 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=C(C(=C4)O)O)C5=NNN=N5 TP_Irb_8 0.0 bt0005 1 0.0 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC(=C4O)O)C5=NNN=N5 TP_Irb_9 0.0 bt0005 1 0.0 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=C(C(=C4C5=NNN=N5)O)O TP_Irb_10 0.0 bt0005 1 0.0 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O TP_Irb_11 0.0 bt0242 1 0.0 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 TP_Irb_12 0.0 bt0242 1 0.0 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN4C(=NC5(CCCC5)C4=O)CCCCO TP_Irb_13 0.0 bt0334 1 0.0 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -C1CCC(C1)(C(=O)[O-])N TP_Irb_14 0.0 bt0350,bt0430,bt0067,bt0350,bt0350,bt0350,bt0350,bt0350,bt0350,bt0067,bt0067,bt0430,bt0430,bt0430,bt0430,bt0430,bt0430 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC(=O)NC1(CCCC1)C(=O)[O-],CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=C(C(=C3)O)O)C4=NNN=N4,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC(=C3O)O)C4=NNN=N4,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=CC=C(C(=C3C4=NNN=N4)O)O,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=C(C(=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O)O,CCCC(C(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O,C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CNC(=NC4(CCCC4)C(=O)[O-])CCCCO,CCCCC(=O)NC(=O)C1(CCCC1)N,C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CNC(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N)O,C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN(C(=O)CCCCO)C(=O)C4(CCCC4)N -CCCCC(=O)NC1(CCCC1)C(=O)[O-] TP_Irb_15 0.0 bt0350,bt0067,bt0350,bt0350,bt0350,bt0350,bt0027,bt0067,bt0067,bt0067,bt0067 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=C(C(=C3)O)O)C4=NNN=N4,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC(=C3O)O)C4=NNN=N4,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=CC=C(C(=C3C4=NNN=N4)O)O,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=C(C(=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O)O,CCCCC(=O)NC1(CCCC1)C(=O)N,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC(=C3O)O)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=CC=C(C(=C3C4=NNN=N4)O)O,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=C(C(=C3)O)O)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=C(C(=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O)O -CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Irb_16 0.0 bt0350,bt0430,bt0350,bt0430 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC(=NC1(CCC(C1)O)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCC(C4)O)N -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN TP_Irb_17 0.0 bt0350,bt0067,bt0067,bt0350,bt0350,bt0350,bt0067,bt0067 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCC(C(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O,CCCCC(=NC1(CCC(C1)O)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CNC(=NC4(CCCC4)C(=O)[O-])CCCCO,C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CNC(=O)C4(CCCC4)N,CCCCC(=O)NC1(CCC(C1)O)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 -CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=C(C(=C3)O)O)C4=NNN=N4 TP_Irb_18 0.0 bt0005,bt0430 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=C(C(=C4)O)O)C5=NNN=N5 -CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC(=C3O)O)C4=NNN=N4 TP_Irb_19 0.0 bt0005,bt0430 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC(=C4O)O)C5=NNN=N5 -CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=CC=C(C(=C3C4=NNN=N4)O)O TP_Irb_20 0.0 bt0005,bt0430 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=C(C(=C4C5=NNN=N5)O)O -CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=C(C(=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O)O TP_Irb_21 0.0 bt0005,bt0430 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCCC2)C(=O)N1CC3=C(C(=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O)O -CCCC(C(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O TP_Irb_22 0.0 bt0242,bt0430 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O -CCCCC(=NC1(CCC(C1)O)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_23 0.0 bt0242,bt0430 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CNC(=NC4(CCCC4)C(=O)[O-])CCCCO TP_Irb_24 0.0 bt0334,bt0430 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN4C(=NC5(CCCC5)C4=O)CCCCO -CCCCC(=NC1(CCCC1)C(=O)[O-])N TP_Irb_25 0.0 bt0063,bt0067,bt0063,bt0063,bt0063,bt0063 2 0.0 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCCC2)C(=O)N1,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=C(C(=C3)O)O)C4=NNN=N4,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC(=C3O)O)C4=NNN=N4,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=CC=C(C(=C3C4=NNN=N4)O)O,CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=C(C(=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O)O -CCCCC(=O)NC(=O)C1(CCCC1)N TP_Irb_26 0.0 bt0350,bt0243,bt0243,bt0243,bt0243,bt0243 2 0.0 CCCCC1=NC2(CCCC2)C(=O)N1,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(=O)C4(CCCC4)N -CCCCC(=O)NC1(CCCC1)C(=O)N TP_Irb_27 0.0 bt0350,bt0243,bt0243,bt0243,bt0243,bt0243 2 0.0 CCCCC1=NC2(CCCC2)C(=O)N1,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC(=C3O)O)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=CC=C(C(=C3C4=NNN=N4)O)O,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=C(C(=C3)O)O)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=C(C(=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O)O -CCCC(C1=NC2(CCCC2)C(=O)N1)O TP_Irb_28 0.0 bt0242,bt0243 2 0.0 CCCCC1=NC2(CCCC2)C(=O)N1,CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O -CCCCC1=NC2(CCC(C2)O)C(=O)N1 TP_Irb_29 0.0 bt0242,bt0243 2 0.0 CCCCC1=NC2(CCCC2)C(=O)N1,CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -C(CCO)CC1=NC2(CCCC2)C(=O)N1 TP_Irb_30 0.0 bt0334,bt0243 2 0.0 CCCCC1=NC2(CCCC2)C(=O)N1,C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN4C(=NC5(CCCC5)C4=O)CCCCO -CCCCC(=O)[O-] TP_Irb_31 0.0 bt0430,bt0067,bt0067,bt0067,bt0067,bt0067,bt0430,bt0430,bt0430,bt0430,bt0430,bt0067,bt0067,bt0067,bt0067,bt0067 2 0.3 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)[O-],CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)NC(=O)C1(CCCC1)N,CCCCC(=O)NC1(CCCC1)C(=O)N,CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCC(C4)O)N,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC(=C3O)O)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=CC=C(C(=C3C4=NNN=N4)O)O,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=C(C(=C3)O)O)C4=NNN=N4,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=C(C(=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O)O,CCCCC(=O)NC1(CCC(C1)O)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CNC(=O)C4(CCCC4)N TP_Irb_32 0.0 bt0430,bt0067,bt0430,bt0430 2 0.3 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N)O,C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN(C(=O)CCCCO)C(=O)C4(CCCC4)N -CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(=O)C4(CCCC4)N TP_Irb_33 0.0 bt0005,bt0350 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC1=NC2(CCCC2)C(=O)N1CC3=C(C(=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(=O)C4(CCCC4)N TP_Irb_34 0.0 bt0005,bt0350 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC(=C4O)O)C5=NNN=N5 -CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(=O)C4(CCCC4)N TP_Irb_35 0.0 bt0005,bt0350 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=C(C(=C4C5=NNN=N5)O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(=O)C4(CCCC4)N TP_Irb_36 0.0 bt0005,bt0350 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=C(C(=C4)O)O)C5=NNN=N5 -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCC(C4)O)N TP_Irb_37 0.0 bt0242,bt0350 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N)O TP_Irb_38 0.0 bt0242,bt0350 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN(C(=O)CCCCO)C(=O)C4(CCCC4)N TP_Irb_39 0.0 bt0334,bt0350 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)C4(CCCC4)N,C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN4C(=NC5(CCCC5)C4=O)CCCCO -CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC(=C3O)O)C4=NNN=N4 TP_Irb_40 0.0 bt0005,bt0350 2 0.0 CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC(=C4O)O)C5=NNN=N5 -CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=CC=C(C(=C3C4=NNN=N4)O)O TP_Irb_41 0.0 bt0005,bt0350 2 0.0 CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=C(C(=C4C5=NNN=N5)O)O -CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=C(C(=C3)O)O)C4=NNN=N4 TP_Irb_42 0.0 bt0005,bt0350 2 0.0 CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=C(C(=C4)O)O)C5=NNN=N5 -CCCCC(=O)NC1(CCCC1)C(=O)NCC2=C(C(=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O)O TP_Irb_43 0.0 bt0005,bt0350 2 0.0 CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCCC2)C(=O)N1CC3=C(C(=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O)O -CCCCC(=O)NC1(CCC(C1)O)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_44 0.0 bt0242,bt0350 2 0.0 CCCCC(=O)NC1(CCCC1)C(=O)NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4,CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC(=C(C=C3)O)O TP_Irb_45 0.0 bt0055 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC(=CC=C1C2=C(C=CC(=C2O)O)C3=NNN=N3)C(=O)[O-] TP_Irb_46 0.0 bt0005 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC(=C(C=C1)C2=NNN=N2)C3=C(C(=C(C=C3)C(=O)[O-])O)O TP_Irb_47 0.0 bt0005 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC(=CC=C1C2=CC=C(C(=C2C3=NNN=N3)O)O)C(=O)[O-] TP_Irb_48 0.0 bt0005 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC(=CC=C1C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(=O)[O-] TP_Irb_49 0.0 bt0005 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Irb_50 0.0 bt0051 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -/// Pathway name: Ket, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/4e6953e1-41a6-45ca-bead-1ffee7f0cac4 -SMILES name combined_probability rules generation probability parent -CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 Ket 1 0 1 -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O TP_Ket_1 0.55 bt0070 1 0.55 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O TP_Ket_2 0.55 bt0020 1 0.55 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O TP_Ket_3 0.385 bt0003 2 0.7 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O -CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(C#C)O TP_Ket_4 0.1 bt0021 1 0.1 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CC(=O)[O-] TP_Ket_5 0.09625 bt0427 3 0.25 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1=O TP_Ket_6 0.09625 bt0427 3 0.25 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O -CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(C=C)O TP_Ket_7 0.05500000000000001 bt0021,bt0070 2 0.1 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(C#C)O -CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(CC=O)O TP_Ket_8 0.05500000000000001 bt0021,bt0020 2 0.1 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O,CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(C#C)O -CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(CC(=O)[O-])O TP_Ket_9 0.038500000000000006 bt0021 3 0.1 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O -CCC12CC(=C)C3C(CCC(=O)C3CCC(=O)C)C2CCC1(C#C)O TP_Ket_10 0.025 bt0427 2 0.25 CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(C#C)O -CCC12CC(=C)C3C(CCC(=O)C3CCC(=O)C)C2CCC1(C=C)O TP_Ket_11 0.013750000000000002 bt0427,bt0070 3 0.25 CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(C=C)O,CCC12CC(=C)C3C(CCC(=O)C3CCC(=O)C)C2CCC1(C#C)O -CCC12CC(=C)C3C(CCC(=O)C3CCC(=O)C)C2CCC1(CC=O)O TP_Ket_12 0.013750000000000002 bt0427,bt0020 3 0.25 CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(CC=O)O,CCC12CC(=C)C3C(CCC(=O)C3CCC(=O)C)C2CCC1(C#C)O -CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1=O TP_Ket_13 0.009625000000000002 bt0021,bt0427 4 0.1 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1=O,CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(CC(=O)[O-])O -CCC12CC(=C)C3C(CCC(=O)C3CCC(=O)C)C2CCC1(CC(=O)[O-])O TP_Ket_14 0.009625000000000002 bt0427 4 0.25 CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1(CC(=O)[O-])O -CCC12CC(=C)C3C(CCC(=O)C3CCC(=O)C)C2CCC1=O TP_Ket_15 0.0024062500000000004 bt0427,bt0427 5 0.25 CCC12CC(=C)C3C(CCC4(CC(=O)CCC34)O)C2CCC1=O,CCC12CC(=C)C3C(CCC(=O)C3CCC(=O)C)C2CCC1(CC(=O)[O-])O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2(CCC1(C#C)O)O TP_Ket_16 0.0 bt0241 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3(C4CCC(=O)C=C4CCC3C2CCC1(C#C)O)O TP_Ket_17 0.0 bt0241 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3(C2CCC1(C#C)O)O TP_Ket_18 0.0 bt0241 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C(CCC4=CC(=O)CCC43O)C2CCC1(C#C)O TP_Ket_19 0.0 bt0241 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(C)C3C4CCC(=O)C=C4CCC3C2CCC1(C#C)O TP_Ket_20 0.0 bt0291 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)CC4CCC3C2CCC1(C#C)O TP_Ket_21 0.0 bt0291 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C(CCC4=CC(=O)CC(C43)O)C2CCC1(C#C)O TP_Ket_22 0.0 bt0242 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2C(CC1(C#C)O)O TP_Ket_23 0.0 bt0242 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4CC(C3C2CCC1(C#C)O)O TP_Ket_24 0.0 bt0242 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4C(CC3C2CCC1(C#C)O)O TP_Ket_25 0.0 bt0242 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(C21CC)O)O TP_Ket_26 0.0 bt0242 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CCO)O TP_Ket_27 0.0 bt0334 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)OC=C4CCC3C2CCC1(C#C)O TP_Ket_28 0.0 bt0071 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCOC(=O)C=C4CCC3C2CCC1(C#C)O TP_Ket_29 0.0 bt0071 1 0.0 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3(C2CCC1(C=C)O)O TP_Ket_30 0.0 bt0241,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C4CCC(=O)C=C4CCC3(C2CCC1(C#C)O)O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2(CCC1(C=C)O)O TP_Ket_31 0.0 bt0241,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2(CCC1(C#C)O)O -CCC12CC(=C)C3C(CCC4=CC(=O)CCC43O)C2CCC1(C=C)O TP_Ket_32 0.0 bt0241,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C(CCC4=CC(=O)CCC43O)C2CCC1(C#C)O -CCC12CC(=C)C3(C4CCC(=O)C=C4CCC3C2CCC1(C=C)O)O TP_Ket_33 0.0 bt0241,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3(C4CCC(=O)C=C4CCC3C2CCC1(C#C)O)O -CCC12CC(C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O TP_Ket_34 0.0 bt0291,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(C)C3C4CCC(=O)C=C4CCC3C2CCC1(C#C)O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC)O TP_Ket_35 0.0 bt0291 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O -CCC12CC(=C)C3C4CCC(=O)CC4CCC3C2CCC1(C=C)O TP_Ket_36 0.0 bt0291,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C4CCC(=O)CC4CCC3C2CCC1(C#C)O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C5CO5)O TP_Ket_37 0.0 bt0049 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O -CCC12CC(=C)C3C4CCC(=O)C=C4CC(C3C2CCC1(C=C)O)O TP_Ket_38 0.0 bt0242,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C4CCC(=O)C=C4CC(C3C2CCC1(C#C)O)O -C=CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(C21CC)O)O TP_Ket_39 0.0 bt0242,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)C(C21CC)O)O -CCC12CC(=C)C3C4CCC(=O)C=C4C(CC3C2CCC1(C=C)O)O TP_Ket_40 0.0 bt0242,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C4CCC(=O)C=C4C(CC3C2CCC1(C#C)O)O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2C(CC1(C=C)O)O TP_Ket_41 0.0 bt0242,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2C(CC1(C#C)O)O -CCC12CC(=C)C3C(CCC4=CC(=O)CC(C43)O)C2CCC1(C=C)O TP_Ket_42 0.0 bt0242,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C(CCC4=CC(=O)CC(C43)O)C2CCC1(C#C)O -C=CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CCO)O TP_Ket_43 0.0 bt0334,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,C#CC1(CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CCO)O -CCC12CC(=C)C3C4CCOC(=O)C=C4CCC3C2CCC1(C=C)O TP_Ket_44 0.0 bt0071,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C4CCOC(=O)C=C4CCC3C2CCC1(C#C)O -CCC12CC(=C)C3C4CCC(=O)OC=C4CCC3C2CCC1(C=C)O TP_Ket_45 0.0 bt0071,bt0070 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O,CCC12CC(=C)C3C4CCC(=O)OC=C4CCC3C2CCC1(C#C)O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3(C2CCC1(CC=O)O)O TP_Ket_46 0.0 bt0241,bt0020 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O,CCC12CC(=C)C3C4CCC(=O)C=C4CCC3(C2CCC1(C#C)O)O -CCC12CC(=C)C3(C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O)O TP_Ket_47 0.0 bt0241,bt0020 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O,CCC12CC(=C)C3(C4CCC(=O)C=C4CCC3C2CCC1(C#C)O)O -CCC12CC(=C)C3C(CCC4=CC(=O)CCC43O)C2CCC1(CC=O)O TP_Ket_48 0.0 bt0241,bt0020 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O,CCC12CC(=C)C3C(CCC4=CC(=O)CCC43O)C2CCC1(C#C)O -CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2(CCC1(CC=O)O)O TP_Ket_49 0.0 bt0241,bt0020 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O,CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2(CCC1(C#C)O)O -CCC12CC(=C)C3C4CCC(=O)CC4CCC3C2CCC1(CC=O)O TP_Ket_50 0.0 bt0291,bt0020 2 0.0 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O,CCC12CC(=C)C3C4CCC(=O)CC4CCC3C2CCC1(C#C)O -/// Pathway name: Lum, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/fb4c490c-4f6c-4da4-a4c0-64859c8e915c -SMILES name combined_probability rules generation probability parent -CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O Lum 1 0 1 -CC1=CC(=C(C(=C1)CC(=O)O)O)O TP_Lum_1 0.6 bt0374 1 0.6 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -C1=CC(=C(C(=C1)Cl)N)F TP_Lum_2 0.6 bt0374 1 0.6 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -C1=CC(=C(C=C1)N)F TP_Lum_3 0.12 bt0029 2 0.2 C1=CC(=C(C(=C1)Cl)N)F -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F TP_Lum_4 0.1 bt0029 1 0.1 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -C1=CC(=C(C(=C1)F)O)O TP_Lum_5 0.06 bt0374 2 0.2 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F -CC1=CC=C(C(=C1)CC(=O)O)N TP_Lum_6 0.06 bt0374 2 0.6 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F -C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/F TP_Lum_7 0.054 bt0254 3 0.9 C1=CC(=C(C(=C1)F)O)O -N TP_Lum_8 0.024 bt0065 3 0.2 C1=CC(=C(C=C1)N)F -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F TP_Lum_9 0.0 bt0005 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl TP_Lum_10 0.0 bt0005 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -CC1=C(C(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)O)O TP_Lum_11 0.0 bt0005 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F TP_Lum_12 0.0 bt0242 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -C1=CC(=C(C(=C1)Cl)NC2=CC=C(C=C2CC(=O)O)CO)F TP_Lum_13 0.0 bt0036 1 0.0 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -C(C(=O)O)C(=O)[O-] TP_Lum_14 0.0 bt0351,bt0351 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,C1=C(CC(=O)O)C(=C(C=C1CO)O)O -CC=CC(CC(=O)O)C(=O)C(=O)[O-] TP_Lum_15 0.0 bt0351,bt0351 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,CC1=C(C(=C(C(=C1)CC(=O)O)N)O)O -C(=O)[O-] TP_Lum_16 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,C1=CC(=C(C(=C1)F)O)O,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl,CC1=CC(=C(C(=C1)C(C(=O)O)O)O)O,C1=C(CC(=O)O)C(=C(C=C1CO)O)O,CC1=C(C(=C(C(=C1)O)O)CC(=O)O)O,C1=C(C(=C(C(=C1F)N)Cl)O)O,C1=C(C(=C(C(=C1Cl)N)F)O)O,C1=C(C(=CC(=C1F)N)O)O,C1=C(C(=C(C(=C1)O)O)F)N,CC1=CC=C(C(=C1)CC(=O)O)NC2=CC=C(C(=C2F)O)O,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2)O)O)F,C1=C(C(=C(C(=C1)O)O)F)O,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C(=C2Cl)O)O)F,C1=C(C=C(CC(=O)O)C(=C1)NC2=C(C=C(C(=C2Cl)O)O)F)CO,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C(=C2F)O)O)Cl,C1=C(C=C(CC(=O)O)C(=C1)NC2=C(C=C(C(=C2F)O)O)Cl)CO -C=C(C)CC(=O)C(=O)[O-] TP_Lum_17 0.0 bt0351,bt0351 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,CC1=CC(=C(C(=C1)C(C(=O)O)O)O)O -CC1=CC(=C(C(=C1)C(C(=O)O)O)O)O TP_Lum_18 0.0 bt0242,bt0374,bt0374,bt0065,bt0374,bt0374 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2)F,CC1=CC=C(C(=C1)C(C(=O)O)O)N,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C(=C2Cl)O)O)F,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C(=C2F)O)O)Cl -C1=C(CC(=O)O)C(=C(C=C1CO)O)O TP_Lum_19 0.0 bt0036,bt0374,bt0374,bt0065,bt0374,bt0374 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O,C1=CC(=C(C(=C1)Cl)NC2=CC=C(C=C2CC(=O)O)CO)F,C1=CC(=C(C=C1)NC2=CC=C(C=C2CC(=O)O)CO)F,C1=C(C=C(CC(=O)O)C(=C1)N)CO,C1=C(C=C(CC(=O)O)C(=C1)NC2=C(C=C(C(=C2Cl)O)O)F)CO,C1=C(C=C(CC(=O)O)C(=C1)NC2=C(C=C(C(=C2F)O)O)Cl)CO -CC1=C(C(=C(C(=C1)O)O)CC(=O)O)O TP_Lum_20 0.0 bt0064 2 0.0 CC1=CC(=C(C(=C1)CC(=O)O)O)O -C1=C(C(=C(C(=C1F)N)Cl)O)O TP_Lum_21 0.0 bt0005,bt0374,bt0374,bt0374 2 0.0 C1=CC(=C(C(=C1)Cl)N)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C(=C2Cl)O)O)F,C1=C(C=C(CC(=O)O)C(=C1)NC2=C(C=C(C(=C2Cl)O)O)F)CO -C1=C(C(=C(C(=C1Cl)N)F)O)O TP_Lum_22 0.0 bt0005,bt0374,bt0374,bt0374 2 0.0 C1=CC(=C(C(=C1)Cl)N)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C(=C2F)O)O)Cl,C1=C(C=C(CC(=O)O)C(=C1)NC2=C(C=C(C(=C2F)O)O)Cl)CO -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C(=CC=C2F)O)O TP_Lum_23 0.0 bt0005 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F -CC1=CC=C(C(=C1)CC(=O)O)NC2=CC=C(C(=C2F)O)O TP_Lum_24 0.0 bt0005,bt0029 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl -CC1=C(C(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F)O)O TP_Lum_25 0.0 bt0005,bt0029 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F,CC1=C(C(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)O)O -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2)O)O)F TP_Lum_26 0.0 bt0005,bt0029 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F -CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2)F TP_Lum_27 0.0 bt0242,bt0029 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F -C1=CC(=C(C=C1)NC2=CC=C(C=C2CC(=O)O)CO)F TP_Lum_28 0.0 bt0036,bt0029 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F,C1=CC(=C(C(=C1)Cl)NC2=CC=C(C=C2CC(=O)O)CO)F -CC1=CC=C(C(=C1)CC(=O)O)N/C(=C(/C(=O)[O-])\Cl)/C(=C\C(=O)[O-])/F TP_Lum_29 0.0 bt0254 2 0.4 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F -CC1=CC=C(C(=C1)CC(=O)O)N/C(=C\F)/C(C(=O)C(=O)[O-])Cl TP_Lum_30 0.0 bt0351 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F -CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C(=C2Cl)O)O)F TP_Lum_31 0.0 bt0242,bt0005 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)O TP_Lum_32 0.0 bt0359 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F -C1=C(C=C(CC(=O)O)C(=C1)NC2=C(C=C(C(=C2Cl)O)O)F)CO TP_Lum_33 0.0 bt0036,bt0005 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)O)O)F,C1=CC(=C(C(=C1)Cl)NC2=CC=C(C=C2CC(=O)O)CO)F -CC1=CC=C(C(=C1)CC(=O)O)N/C(=C(/C(=O)[O-])\F)/C(=C\C(=O)[O-])/Cl TP_Lum_34 0.0 bt0254 2 0.4 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl -CC1=CC=C(C(=C1)CC(=O)O)N/C(=C\Cl)/C(C(=O)C(=O)[O-])F TP_Lum_35 0.0 bt0351 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl -CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=C(C(=C2F)O)O)Cl TP_Lum_36 0.0 bt0242,bt0005 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2Cl)F -CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)O TP_Lum_37 0.0 bt0359,bt0064 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl,CC1=CC=C(C(=C1)CC(=O)O)NC2=CC=C(C(=C2F)O)O -C1=C(C=C(CC(=O)O)C(=C1)NC2=C(C=C(C(=C2F)O)O)Cl)CO TP_Lum_38 0.0 bt0036,bt0005 2 0.0 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2F)O)O)Cl,C1=CC(=C(C(=C1)Cl)NC2=CC=C(C=C2CC(=O)O)CO)F -C1=CC(=C(C(=C1)Cl)NC(=O)[O-])F TP_Lum_39 0.0 bt0351 2 0.0 CC1=C(C(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)F)O)O -C1=C(C(=CC(=C1F)N)O)O TP_Lum_40 0.0 bt0005,bt0029,bt0374 3 0.0 C1=CC(=C(C=C1)N)F,C1=C(C(=C(C(=C1F)N)Cl)O)O,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2)O)O)F -C1=C(C(=C(C(=C1)O)O)N)F TP_Lum_41 0.0 bt0005,bt0374 3 0.0 C1=CC(=C(C=C1)N)F,CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C(=CC=C2F)O)O -C1=C(C(=C(C(=C1)O)O)F)N TP_Lum_42 0.0 bt0005,bt0029,bt0374 3 0.0 C1=CC(=C(C=C1)N)F,C1=C(C(=C(C(=C1Cl)N)F)O)O,CC1=CC=C(C(=C1)CC(=O)O)NC2=CC=C(C(=C2F)O)O -C=CC(C(=O)C(=O)[O-])F TP_Lum_43 0.0 bt0351,bt0351 3 0.0 C1=CC(=C(C(=C1)F)O)O,C1=C(C(=C(C(=C1)O)O)N)F -C1=C(C(=C(C(=C1)O)O)F)O TP_Lum_44 0.0 bt0064,bt0388 3 0.0 C1=CC(=C(C(=C1)F)O)O,C1=C(C(=C(C(=C1)O)O)F)N -C1=C(C(=C(C=C1O)O)O)F TP_Lum_45 0.0 bt0064 3 0.0 C1=CC(=C(C(=C1)F)O)O -CC1=C(C(=C(C(=C1)CC(=O)O)N)O)O TP_Lum_46 0.0 bt0005,bt0374 3 0.0 CC1=CC=C(C(=C1)CC(=O)O)N,CC1=C(C(=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F)O)O -CC1=CC=C(C(=C1)C(C(=O)O)O)N TP_Lum_47 0.0 bt0242,bt0374 3 0.0 CC1=CC=C(C(=C1)CC(=O)O)N,CC1=CC=C(C(=C1)C(C(=O)O)O)NC2=C(C=CC=C2)F -C1=C(C=C(CC(=O)O)C(=C1)N)CO TP_Lum_48 0.0 bt0036,bt0374 3 0.0 CC1=CC=C(C(=C1)CC(=O)O)N,C1=CC(=C(C=C1)NC2=CC=C(C=C2CC(=O)O)CO)F -C(=C/C(=O)[O-])/CC(C(=O)[O-])F TP_Lum_49 0.0 bt0291 4 0.0 C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/F -C(/C=C(\C(=O)[O-])/F)CC(=O)[O-] TP_Lum_50 0.0 bt0291 4 0.0 C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/F -/// Pathway name: Mir, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/cc47db8f-03be-4772-a840-c694c7ea6540 -SMILES name combined_probability rules generation probability parent -CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 Mir 1 0 1 -CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 TP_Mir_1 0.5 bt0063 1 0.5 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -C=O TP_Mir_2 0.5 bt0063 1 0.5 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2 TP_Mir_3 0.5 bt0063 1 0.5 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O TP_Mir_4 0.5 bt0063 1 0.5 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 TP_Mir_5 0.5 bt0063 1 0.5 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 TP_Mir_6 0.5 bt0063 1 0.5 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CNCCN1C(C2=C(C=CC=C2)CC3=CC=CN=C31)C(=O)[O-] TP_Mir_7 0.4 bt0003 2 0.8 CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 -CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC(=O)[O-] TP_Mir_8 0.25 bt0003 2 0.5 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -CN1CCN2C(C1)C3=C(C=CC=C3)C(C4=CC=CN=C42)O TP_Mir_9 0.2 bt0242 1 0.2 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CN(CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1)CC(=O)[O-] TP_Mir_10 0.2 bt0003 2 0.4 CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 -C1=CC2=C(C=C1)C(CNCC=O)NC3=NC=CC=C3C2 TP_Mir_11 0.2 bt0063 2 0.2 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2 -C1=CC2=C(C=C1)C(C=O)N(CCN)C3=NC=CC=C3C2 TP_Mir_12 0.2 bt0063,bt0063 2 0.4 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2,CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 -C1=CC2=C(C=C1)C(CN)N(CC=O)C3=NC=CC=C3C2 TP_Mir_13 0.2 bt0063 2 0.4 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2 -C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 TP_Mir_14 0.2 bt0063,bt0063 2 0.4 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2,CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 -C1=CC2=C(C=C1)C(C=O)N(CC=O)C3=NC=CC=C3C2 TP_Mir_15 0.2 bt0063 2 0.3 CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 -CN TP_Mir_16 0.2 bt0063 2 0.3 CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 -CNCC=O TP_Mir_17 0.2 bt0063 2 0.2 CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 -C1=CC2=C(C=C1)C(C=O)NC3=NC=CC=C3C2 TP_Mir_18 0.2 bt0063 2 0.2 CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 -CNCCNC1=NC=CC=C1CC2=C(C=CC=C2)C(=O)C=O TP_Mir_19 0.2 bt0063,bt0063 2 0.4 CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31,CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 -CNCC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2NCC=O TP_Mir_20 0.2 bt0063 2 0.3 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 -CN(CC=O)CC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2N TP_Mir_21 0.2 bt0063 2 0.2 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 -CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 TP_Mir_22 0.15 bt0063 2 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -C(=O)C=O TP_Mir_23 0.15 bt0063 2 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O -CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)OC(=O)C1 TP_Mir_24 0.125 bt0071 2 0.25 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 -CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)OC1 TP_Mir_25 0.125 bt0071 2 0.25 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 -C1=CC2=C(C=C1)C(C3=CC=CN=C3N4CCNCC24)O TP_Mir_26 0.12 bt0063 2 0.1 CN1CCN2C(C1)C3=C(C=CC=C3)C(C4=CC=CN=C42)O -CN1CCNC2=NC=CC=C2C(C3=C(C=CC=C3)C(=O)C1)O TP_Mir_27 0.12 bt0063 2 0.1 CN1CCN2C(C1)C3=C(C=CC=C3)C(C4=CC=CN=C42)O -CN(CC=O)CC1C2=C(C=CC=C2)C(C3=CC=CN=C3N1)O TP_Mir_28 0.12 bt0063 2 0.0 CN1CCN2C(C1)C3=C(C=CC=C3)C(C4=CC=CN=C42)O -CNCC1C2=C(C=CC=C2)C(C3=CC=CN=C3N1CC=O)O TP_Mir_29 0.12 bt0063 2 0.0 CN1CCN2C(C1)C3=C(C=CC=C3)C(C4=CC=CN=C42)O -CNCCN1C(C=O)C2=C(C=CC=C2)C(C3=CC=CN=C31)O TP_Mir_30 0.12 bt0063 2 0.0 CN1CCN2C(C1)C3=C(C=CC=C3)C(C4=CC=CN=C42)O -CN1CCN2C(C1)C3=C(C=CC=C3)C(=O)C4=CC=CN=C42 TP_Mir_31 0.12 bt0002 2 0.6 CN1CCN2C(C1)C3=C(C=CC=C3)C(C4=CC=CN=C42)O -C1=CC2=C(C=C1)C(C(=O)[O-])N(CCN)C3=NC=CC=C3C2 TP_Mir_32 0.12 bt0003 3 0.2 C1=CC2=C(C=C1)C(C=O)N(CCN)C3=NC=CC=C3C2 -C1=CC2=C(C=C1)C(C(=O)[O-])N(CC=O)C3=NC=CC=C3C2 TP_Mir_33 0.12 bt0003 3 0.2 C1=CC2=C(C=C1)C(C=O)N(CC=O)C3=NC=CC=C3C2 -C1=CC2=C(C=C1)C(C=O)N(CC(=O)[O-])C3=NC=CC=C3C2 TP_Mir_34 0.12 bt0003 3 0.2 C1=CC2=C(C=C1)C(C=O)N(CC=O)C3=NC=CC=C3C2 -N TP_Mir_35 0.12 bt0063 3 0.1 CN -C(C=O)N TP_Mir_36 0.12 bt0063 3 0.2 CNCC=O -CNCC(=O)[O-] TP_Mir_37 0.12 bt0003 3 0.1 CNCC=O -CNCCNC1=NC=CC=C1CC2=C(C=CC=C2)C(=O)C(=O)[O-] TP_Mir_38 0.1 bt0003 3 0.2 CNCCNC1=NC=CC=C1CC2=C(C=CC=C2)C(=O)C=O -CNCCN1C(C2=C(C=CC=C2)C(C3=CC=CN=C31)O)C(=O)[O-] TP_Mir_39 0.096 bt0003 3 0.0 CNCCN1C(C=O)C2=C(C=CC=C2)C(C3=CC=CN=C31)O -C1=CC2=C(C=C1)C(C(=O)[O-])NC3=NC=CC=C3C2 TP_Mir_40 0.08000000000000002 bt0063 3 0.2 CNCCN1C(C2=C(C=CC=C2)CC3=CC=CN=C31)C(=O)[O-] -C1=CC2=C(C=C1)C(CN)N(CC(=O)[O-])C3=NC=CC=C3C2 TP_Mir_41 0.08000000000000002 bt0003 3 0.2 C1=CC2=C(C=C1)C(CN)N(CC=O)C3=NC=CC=C3C2 -C(=O)C(=O)[O-] TP_Mir_42 0.075 bt0003 3 0.2 C(=O)C=O -C1=CC2=C(C=C1)C(=O)C3=CC=CN=C3N4CCNCC24 TP_Mir_43 0.072 bt0063 3 0.4 CN1CCN2C(C1)C3=C(C=CC=C3)C(=O)C4=CC=CN=C42 -CN1CCNC2=NC=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C1 TP_Mir_44 0.072 bt0063 3 0.0 CN1CCN2C(C1)C3=C(C=CC=C3)C(=O)C4=CC=CN=C42 -CN(CC=O)CC1C2=C(C=CC=C2)C(=O)C3=CC=CN=C3N1 TP_Mir_45 0.072 bt0063 3 0.0 CN1CCN2C(C1)C3=C(C=CC=C3)C(=O)C4=CC=CN=C42 -CNCC1C2=C(C=CC=C2)C(=O)C3=CC=CN=C3N1CC=O TP_Mir_46 0.072 bt0063 3 0.0 CN1CCN2C(C1)C3=C(C=CC=C3)C(=O)C4=CC=CN=C42 -CNCCN1C(C=O)C2=C(C=CC=C2)C(=O)C3=CC=CN=C31 TP_Mir_47 0.072 bt0063 3 0.0 CN1CCN2C(C1)C3=C(C=CC=C3)C(=O)C4=CC=CN=C42 -C1=CC2=C(C=C1)C(C(=O)[O-])N(CC(=O)[O-])C3=NC=CC=C3C2 TP_Mir_48 0.072 bt0003,bt0003 4 0.6 C1=CC2=C(C=C1)C(C(=O)[O-])N(CC=O)C3=NC=CC=C3C2,C1=CC2=C(C=C1)C(C=O)N(CC(=O)[O-])C3=NC=CC=C3C2 -C1=CC2=C(C=C1)C(CNCC(=O)[O-])NC3=NC=CC=C3C2 TP_Mir_49 0.06 bt0003 3 0.1 C1=CC2=C(C=C1)C(CNCC=O)NC3=NC=CC=C3C2 -C1=CC(=C(C=C1)C(=O)CNCC=O)CC2=CC=CN=C2N TP_Mir_50 0.06 bt0063 3 0.2 C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 -/// Pathway name: Ola, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/960a3d33-7495-4c16-80d3-01c6cdaf4b33 -SMILES name combined_probability rules generation probability parent -CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C Ola 1 0 1 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 TP_Ola_1 0.5 bt0065 1 0.5 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 TP_Ola_2 0.4 bt0063 1 0.4 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -C=O TP_Ola_3 0.4 bt0063 1 0.4 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 TP_Ola_4 0.4 bt0063 1 0.4 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 TP_Ola_5 0.4 bt0063 1 0.4 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O TP_Ola_6 0.15000000000000002 bt0162 1 0.15000000000000002 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 TP_Ola_7 0.15000000000000002 bt0036 1 0.15000000000000002 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCNCC3 TP_Ola_8 0.15 bt0063 2 0.3 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N(CCNC)CC=O TP_Ola_9 0.15 bt0063 2 0.3 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)NCCN(C)CC=O TP_Ola_10 0.15 bt0063 2 0.3 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC(=O)[O-])S1 TP_Ola_11 0.12 bt0003 2 0.3 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCNCC=O)S1 TP_Ola_12 0.12 bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCN)CC=O)S1 TP_Ola_13 0.12 bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 -CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4 TP_Ola_14 0.09000000000000001 bt0001 2 0.6 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC(=O)[O-])S1 TP_Ola_15 0.08000000000000002 bt0003 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 -CNCC=O TP_Ola_16 0.08000000000000002 bt0063,bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CN(CC=O)CC=O TP_Ola_17 0.08000000000000002 bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCC=O)S1 TP_Ola_18 0.08000000000000002 bt0063,bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N)S1 TP_Ola_19 0.08000000000000002 bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCNC)S1 TP_Ola_20 0.08000000000000002 bt0063,bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -C(=O)C=O TP_Ola_21 0.08000000000000002 bt0063,bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CC=O)CC=O)S1 TP_Ola_22 0.08000000000000002 bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CN TP_Ola_23 0.08000000000000002 bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1=O TP_Ola_24 0.06000000000000001 bt0162,bt0063 2 0.15000000000000002 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1=O TP_Ola_25 0.06000000000000001 bt0162,bt0063 2 0.15000000000000002 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1=O TP_Ola_26 0.06000000000000001 bt0162,bt0063 2 0.15000000000000002 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O -CC1=CC(=C(N)S1=O)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 TP_Ola_27 0.05 bt0162 2 0.1 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 -C(C=O)N TP_Ola_28 0.04800000000000001 bt0063 3 0.2 CNCC=O -CNCC(=O)[O-] TP_Ola_29 0.04800000000000001 bt0003 3 0.1 CNCC=O -C(C=O)NCC=O TP_Ola_30 0.04800000000000001 bt0063 3 0.2 CN(CC=O)CC=O -CN(CC=O)CC(=O)[O-] TP_Ola_31 0.04800000000000001 bt0003 3 0.1 CN(CC=O)CC=O -N TP_Ola_32 0.04800000000000001 bt0063 3 0.2 CN -CN1CCN(CC1)C(=NC2=CC=CC(=C2O)O)C3=C(N)SC(=C3)CO TP_Ola_33 0.045000000000000005 bt0065 2 0.0 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N(CCNC)CC(=O)[O-] TP_Ola_34 0.045 bt0003 3 0.3 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N(CCNC)CC=O -C(=O)C(=O)[O-] TP_Ola_35 0.04000000000000001 bt0003 3 0.1 C(=O)C=O -CN1CCN(CC1)C(=NC2=CC=CC(=C2O)O)C3=C(N)SC(=C3)C=O TP_Ola_36 0.036000000000000004 bt0065 3 0.4 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4 -C1=CC2=C(C=C1)NC3=C(C=C(C=O)S3)C(=N2)N4CCNCC4 TP_Ola_37 0.036000000000000004 bt0063 3 0.4 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4 -CNCCN(CC=O)C1=NC2=C(C=CC=C2)NC3=C1C=C(C=O)S3 TP_Ola_38 0.036000000000000004 bt0063 3 0.4 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4 -CN(CCNC1=NC2=C(C=CC=C2)NC3=C1C=C(C=O)S3)CC=O TP_Ola_39 0.036000000000000004 bt0063 3 0.4 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)NCCNCC=O TP_Ola_40 0.036 bt0065 3 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCNCC=O)S1 -CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCN)CC(=O)[O-])S1 TP_Ola_41 0.036 bt0003 3 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCN)CC=O)S1 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N(CC=O)CC=O TP_Ola_42 0.03200000000000001 bt0065 3 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CC=O)CC=O)S1 -C1=CC2=C(C=C1)NC3=C(C=C(CO)S3)C(=N2)N4CCNCC4 TP_Ola_43 0.030000000000000006 bt0063 2 0.05 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 -CN(CCNC1=NC2=C(C=CC=C2)NC3=C1C=C(CO)S3)CC=O TP_Ola_44 0.030000000000000006 bt0063 2 0.0 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 -CNCCN(CC=O)C1=NC2=C(C=CC=C2)NC3=C1C=C(CO)S3 TP_Ola_45 0.030000000000000006 bt0063 2 0.0 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N(CCN)CC=O TP_Ola_46 0.03 bt0063 3 0.2 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCNCC3 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)NCCN(C)CC(=O)[O-] TP_Ola_47 0.03 bt0003 3 0.2 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)NCCN(C)CC=O -C(C=O)NCC(=O)[O-] TP_Ola_48 0.028800000000000003 bt0003,bt0063 4 0.6 C(C=O)NCC=O,CN(CC=O)CC(=O)[O-] -CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C(=O)[O-])S4 TP_Ola_49 0.027000000000000003 bt0003 3 0.3 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4 -CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)NCC=O TP_Ola_50 0.024000000000000004 bt0065 3 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCC=O)S1 -/// Pathway name: Ome, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/f328f01b-da3f-4d9b-b704-99d4a92ed306 -SMILES name combined_probability rules generation probability parent -CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC Ome 1 0 1 -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC TP_Ome_1 0.3 bt0193 1 0.3 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC TP_Ome_2 0.25 bt0013 1 0.25 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC TP_Ome_3 0.25 bt0036 1 0.25 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO TP_Ome_4 0.25 bt0036 1 0.25 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC TP_Ome_5 0.15 bt0193 2 0.25 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC TP_Ome_6 0.15 bt0001 2 0.6 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC -CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO TP_Ome_7 0.15 bt0193 2 0.25 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO -CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O TP_Ome_8 0.15 bt0001 2 0.6 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC TP_Ome_9 0.09 bt0001 3 0.6 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC -CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O TP_Ome_10 0.09 bt0001 3 0.6 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO -CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC TP_Ome_11 0.075 bt0013,bt0193 2 0.25 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC -CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)CO)O TP_Ome_12 0.05 bt0013 2 0.15 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC -CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)CO)OC TP_Ome_13 0.05 bt0013 2 0.15 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO -CC1=C(N=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)CO)O TP_Ome_14 0.03 bt0013,bt0193 3 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC,CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)CO)O -CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C(=O)[O-])OC TP_Ome_15 0.03 bt0003 3 0.2 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC -CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)C=O)O TP_Ome_16 0.03 bt0013,bt0001 3 0.2 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC,CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)CO)O -CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)CO)OC TP_Ome_17 0.03 bt0013,bt0193 3 0.2 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)CO)OC -CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C(=O)[O-] TP_Ome_18 0.03 bt0003 3 0.2 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O -CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C=O)OC TP_Ome_19 0.03 bt0013,bt0001 3 0.2 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)CO)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)CO)OC TP_Ome_20 0.0225 bt0036 3 0.15 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(CO)C(=C(C=N3)C=O)OC TP_Ome_21 0.0225 bt0036 3 0.15 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O -CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C(=O)[O-])OC TP_Ome_22 0.018 bt0003 4 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC -CC1=C(N=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)C=O)O TP_Ome_23 0.018 bt0013,bt0001 4 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC,CC1=C(N=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)CO)O -CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C(=O)[O-] TP_Ome_24 0.018 bt0003 4 0.2 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O -CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C=O)OC TP_Ome_25 0.018 bt0013,bt0001 4 0.2 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O,CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)CO)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C=O)C(=C(C=N3)CO)OC TP_Ome_26 0.0135 bt0036,bt0193 4 0.15 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)CO)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(CO)C(=C(C=N3)C=O)OC TP_Ome_27 0.0135 bt0036,bt0193 4 0.15 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(CO)C(=C(C=N3)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)C=O)OC TP_Ome_28 0.00675 bt0001,bt0001 4 0.3 COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)CO)OC,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(CO)C(=C(C=N3)C=O)OC -CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)C(=O)[O-])O TP_Ome_29 0.006 bt0013,bt0003 4 0.2 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C(=O)[O-])OC,CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)C=O)O -CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C(=O)[O-])OC TP_Ome_30 0.006 bt0013,bt0003 4 0.2 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C(=O)[O-],CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C(=C(C=N3)CO)OC)C(=O)[O-] TP_Ome_31 0.0045 bt0036,bt0003 4 0.15 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C(=O)[O-])OC,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)CO)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC(=C(CO)C(=C3C=O)OC)O TP_Ome_32 0.0045 bt0036,bt0013 4 0.15 CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)C=O)O,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)CO)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(CO)C(=C(C=N3)C(=O)[O-])OC TP_Ome_33 0.0045 bt0036,bt0003 4 0.15 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C(=O)[O-],COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(CO)C(=C(C=N3)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC(=C(C=O)C(=C3CO)OC)O TP_Ome_34 0.0045 bt0036,bt0013 4 0.15 CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C=O)OC,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(CO)C(=C(C=N3)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C=O)C(=C(C=N3)C=O)OC TP_Ome_35 0.00405 bt0001,bt0001 5 0.3 COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C=O)C(=C(C=N3)CO)OC,COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(CO)C(=C(C=N3)C=O)OC -CC1=C(N=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)C(=O)[O-])O TP_Ome_36 0.0036 bt0013,bt0003 5 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C(=O)[O-])OC,CC1=C(N=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)C=O)O -CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C(=O)[O-])OC TP_Ome_37 0.0036 bt0013,bt0003 5 0.2 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C(=O)[O-],CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C(=C(C=N3)CO)OC)C(=O)[O-] TP_Ome_38 0.0027 bt0003 5 0.15 COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C=O)C(=C(C=N3)CO)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=NC(=C(CO)C(=C3C=O)OC)O TP_Ome_39 0.0027 bt0013 5 0.15 COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C=O)C(=C(C=N3)CO)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(CO)C(=C(C=N3)C(=O)[O-])OC TP_Ome_40 0.0027 bt0003 5 0.15 COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(CO)C(=C(C=N3)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=NC(=C(C=O)C(=C3CO)OC)O TP_Ome_41 0.0027 bt0013 5 0.15 COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(CO)C(=C(C=N3)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)C(=O)[O-])OC TP_Ome_42 0.00135 bt0003 5 0.2 COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C(=C(C=N3)C=O)OC)C(=O)[O-] TP_Ome_43 0.00135 bt0003 5 0.2 COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC(=C(C=O)C(=C3C=O)OC)O TP_Ome_44 0.00135 bt0013 5 0.2 COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C=O)C(=C(C=N3)C=O)OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC(=C(CO)C(=C3C(=O)[O-])OC)O TP_Ome_45 0.0009 bt0036,bt0013,bt0003 5 0.15 CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)C(=O)[O-])O,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(C(=C(C=N3)CO)OC)C(=O)[O-],COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC(=C(CO)C(=C3C=O)OC)O -COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC(=C(C(=C3CO)OC)C(=O)[O-])O TP_Ome_46 0.0009 bt0036,bt0013,bt0003 5 0.15 CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C(=O)[O-])OC,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=C(CO)C(=C(C=N3)C(=O)[O-])OC,COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC(=C(C=O)C(=C3CO)OC)O -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C(=C(C=N3)C=O)OC)C(=O)[O-] TP_Ome_47 0.0008100000000000001 bt0001 6 0.2 COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C(=C(C=N3)CO)OC)C(=O)[O-] -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=NC(=C(C=O)C(=C3C=O)OC)O TP_Ome_48 0.0008100000000000001 bt0001,bt0001 6 0.2 COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=NC(=C(CO)C(=C3C=O)OC)O,COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=NC(=C(C=O)C(=C3CO)OC)O -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C=O)C(=C(C=N3)C(=O)[O-])OC TP_Ome_49 0.0008100000000000001 bt0001 6 0.2 COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(CO)C(=C(C=N3)C(=O)[O-])OC -COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=NC(=C(CO)C(=C3C(=O)[O-])OC)O TP_Ome_50 0.00054 bt0036,bt0013,bt0003 6 0.15 CC1=C(N=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)C(=O)[O-])O,COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=C(C(=C(C=N3)CO)OC)C(=O)[O-],COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC3=NC(=C(CO)C(=C3C=O)OC)O -/// Pathway name: Orl, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/06fb5a96-69d0-458a-a11f-59473f44cf11 -SMILES name combined_probability rules generation probability parent -CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O Orl 1 0 1 -CC(C)CC(C(=O)[O-])NC=O TP_Orl_1 0.6 bt0024 1 0.6 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)NC=O TP_Orl_2 0.6 bt0024 1 0.6 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O TP_Orl_3 0.6 bt0024 1 0.6 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)O TP_Orl_4 0.36 bt0024 2 0.5 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O -C(=O)[O-] TP_Orl_5 0.3 bt0067 1 0.3 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N TP_Orl_6 0.3 bt0067 1 0.3 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CC(C)CC(C(=O)[O-])N TP_Orl_7 0.18 bt0067,bt0024 2 0.3 CC(C)CC(C(=O)[O-])NC=O,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N -CC(C)CCNC=O TP_Orl_8 0.18 bt0051 2 0.3 CC(C)CC(C(=O)[O-])NC=O -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)N TP_Orl_9 0.18 bt0067,bt0024 2 0.3 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)NC=O,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N -CCCCCCCCCCCC(=O)CC1C(CCCCCC)C(=O)O1 TP_Orl_10 0.18 bt0002 2 0.3 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O -CCCCCCCCCCCC(=O)CC(C(CCCCCC)C(=O)[O-])O TP_Orl_11 0.108 bt0024 3 0.0 CCCCCCCCCCCC(=O)CC1C(CCCCCC)C(=O)O1 -CC(C)CCN TP_Orl_12 0.072 bt0067 3 0.2 CC(C)CCNC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C TP_Orl_13 0.03 bt0063 2 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N -N TP_Orl_14 0.03 bt0063 2 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N -CCCCCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)[O-] TP_Orl_15 0.0216 bt0002 4 0.2 CCCCCCCCCCCC(=O)CC(C(CCCCCC)C(=O)[O-])O -CCCCCCCCCCCC(=O)C TP_Orl_16 0.019440000000000002 bt0373 5 0.9 CCCCCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)[O-] -CCCCCCC(C(=O)[O-])C(=O)[O-] TP_Orl_17 0.019440000000000002 bt0373 5 0.9 CCCCCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)[O-] -CCCCCCCCCCCC(=O)[O-] TP_Orl_18 0.019440000000000002 bt0373 5 0.9 CCCCCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)[O-] -CCCCCCC(C(=O)C)C(=O)[O-] TP_Orl_19 0.019440000000000002 bt0373 5 0.9 CCCCCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)[O-] -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(=O)CC(C)C TP_Orl_20 0.018 bt0063,bt0024 3 0.1 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C -CC(C)CC(=O)C(=O)[O-] TP_Orl_21 0.018 bt0024 3 0.0 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C -CC(C)CC=O TP_Orl_22 0.0072 bt0063 4 0.1 CC(C)CCN -CCCCCCCC(=O)C TP_Orl_23 0.005832 bt0051 6 0.3 CCCCCCC(C(=O)C)C(=O)[O-] -CC(C)CC(=O)[O-] TP_Orl_24 0.00576 bt0003 5 0.1 CC(C)CC=O -CCCCCCCCCCCC(CC(=O)C(CCCCCC)C(=O)[O-])OC(=O)C(=O)CC(C)C TP_Orl_25 0.0036 bt0002 4 0.2 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(=O)CC(C)C -CCCCCCCOC(=O)C TP_Orl_26 0.0023328000000000003 bt0423 7 0.4 CCCCCCCC(=O)C -CCCCCCCCCCCC(CC(=O)C(CCCCCC)C(=O)[O-])O TP_Orl_27 0.0018 bt0024 5 0.0 CCCCCCCCCCCC(CC(=O)C(CCCCCC)C(=O)[O-])OC(=O)C(=O)CC(C)C -CC(=O)[O-] TP_Orl_28 0.0013996800000000002 bt0024 8 0.0 CCCCCCCOC(=O)C -CCCCCCCO TP_Orl_29 0.0013996800000000002 bt0024 8 0.6 CCCCCCCOC(=O)C -CCCCCCC=O TP_Orl_30 0.0013996800000000002 bt0001 9 1.0 CCCCCCCO -CCCCCCC(=O)[O-] TP_Orl_31 0.0013996800000000002 bt0003 10 1.0 CCCCCCC=O -CCCCCCCCCCCC(CC(=O)CCCCCCC)OC(=O)C(=O)CC(C)C TP_Orl_32 0.00108 bt0051 5 0.3 CCCCCCCCCCCC(CC(=O)C(CCCCCC)C(=O)[O-])OC(=O)C(=O)CC(C)C -CCCCCCCCCCCC(CC(=O)CCCCCCC)O TP_Orl_33 0.000648 bt0024 6 0.0 CCCCCCCCCCCC(CC(=O)CCCCCCC)OC(=O)C(=O)CC(C)C -CCCCCCCCCCCC(=O)CC(=O)CCCCCCC TP_Orl_34 6.48e-05 bt0002 7 0.0 CCCCCCCCCCCC(CC(=O)CCCCCCC)O -CCCCCCCC(=O)[O-] TP_Orl_35 5.8320000000000004e-05 bt0373 8 0.0 CCCCCCCCCCCC(=O)CC(=O)CCCCCCC -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O TP_Orl_36 0.0 bt0241 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)NC=O TP_Orl_37 0.0 bt0241 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCC1C(CC(CCCCCCCCCC(C)C(CC(=O)[O-])C(=O)[O-])OC(=O)C(CC(C)C)NC=O)OC1=O TP_Orl_38 0.0 bt0269 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCC(C)C(CC(=O)[O-])C(=O)[O-])C(=O)O1)OC(=O)C(CC(C)C)NC=O TP_Orl_39 0.0 bt0269 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCC(C(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)NC=O)O TP_Orl_40 0.0 bt0242 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(C(C(C)C)O)NC=O TP_Orl_41 0.0 bt0242 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(C(C1C(CCCCCC)C(=O)O1)O)OC(=O)C(CC(C)C)NC=O TP_Orl_42 0.0 bt0242 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCCO)C(=O)O1)OC(=O)C(CC(C)C)NC=O TP_Orl_43 0.0 bt0334 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCC1C(CC(CCCCCCCCCCCO)OC(=O)C(CC(C)C)NC=O)OC1=O TP_Orl_44 0.0 bt0334 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)CO)NC=O TP_Orl_45 0.0 bt0333 1 0.0 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CC(C)(CC(C(=O)[O-])NC=O)O TP_Orl_46 0.0 bt0241,bt0024,bt0024 2 0.0 CC(C)CC(C(=O)[O-])NC=O,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O,CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)(C)O)NC=O -CC(C)C(C(C(=O)[O-])NC=O)O TP_Orl_47 0.0 bt0242,bt0024 2 0.0 CC(C)CC(C(=O)[O-])NC=O,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(C(C(C)C)O)NC=O -CC(CC(C(=O)[O-])NC=O)CO TP_Orl_48 0.0 bt0333,bt0024 2 0.0 CC(C)CC(C(=O)[O-])NC=O,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)CO)NC=O -CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)C)NC=O TP_Orl_49 0.0 bt0241,bt0024 2 0.0 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)NC=O,CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)NC=O -CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)(C)O)NC=O TP_Orl_50 0.0 bt0241,bt0024 2 0.0 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)NC=O,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O -/// Pathway name: Pan, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/0ea04ccd-157c-4a98-84cf-fbe67f92063a -SMILES name combined_probability rules generation probability parent -CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO Pan 1 0 1 -C1=C(C=CC(=C1)C=O)C=CC(=O)NO TP_Pan_1 0.1 bt0063 1 0.1 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -CC1=C(CCN)C2=C(C=CC=C2)N1 TP_Pan_2 0.1 bt0063 1 0.1 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -CC1=C(CC=O)C2=C(C=CC=C2)N1 TP_Pan_3 0.1 bt0063 1 0.1 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -C1=C(C=CC(=C1)CN)C=CC(=O)NO TP_Pan_4 0.1 bt0063 1 0.1 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -C1=C(C=CC(=C1)C(=O)[O-])C=CC(=O)NO TP_Pan_5 0.09000000000000001 bt0003 2 0.9 C1=C(C=CC(=C1)C=O)C=CC(=O)NO -CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1 TP_Pan_6 0.020000000000000004 bt0003 2 0.2 CC1=C(CC=O)C2=C(C=CC=C2)N1 -N TP_Pan_7 0.020000000000000004 bt0063 2 0.0 C1=C(C=CC(=C1)CN)C=CC(=O)NO -CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1 TP_Pan_8 0.0 bt0291 1 0.0 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O TP_Pan_9 0.0 bt0242 1 0.0 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)CO TP_Pan_10 0.0 bt0036 1 0.0 CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -C1=C(C=CC(=C1)C=O)CCC(=O)NO TP_Pan_11 0.0 bt0291,bt0063,bt0063,bt0063,bt0063 2 0.0 C1=C(C=CC(=C1)C=O)C=CC(=O)NO,CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1,C1=C(C=CC(=C1)CN)CCC(=O)NO,CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)CCC(=O)NO)O,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)CCC(=O)NO)CO -CC1=C(CCN)C2=C(C=C(C(=C2)O)O)N1 TP_Pan_12 0.0 bt0005 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1 -CC1=C(CCN)C2=C(C(=C(C=C2)O)O)N1 TP_Pan_13 0.0 bt0005 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1 -CC1=C(CCN)C2=C(C(=CC=C2N1)O)O TP_Pan_14 0.0 bt0005 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1 -CC1=C(C2=C(C=CC=C2)N1)C(CN)O TP_Pan_15 0.0 bt0242,bt0063,bt0063 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1,CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O,CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)CCC(=O)NO)O -C1=CC2=C(C=C1)NC(=C2CCN)CO TP_Pan_16 0.0 bt0036,bt0063,bt0063 2 0.0 CC1=C(CCN)C2=C(C=CC=C2)N1,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)CO,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)CCC(=O)NO)CO -CC1=C(CC=O)C2=C(C(=CC=C2N1)O)O TP_Pan_17 0.0 bt0005,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,CC1=C(CCN)C2=C(C(=CC=C2N1)O)O -CC1=C(CC=O)C2=C(C(=C(C=C2)O)O)N1 TP_Pan_18 0.0 bt0005,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,CC1=C(CCN)C2=C(C(=C(C=C2)O)O)N1 -CC1=C(CC=O)C2=C(C=C(C(=C2)O)O)N1 TP_Pan_19 0.0 bt0005,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,CC1=C(CCN)C2=C(C=C(C(=C2)O)O)N1 -CC1=C(C2=C(C=CC=C2)N1)C(C=O)O TP_Pan_20 0.0 bt0242,bt0063,bt0063,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O,CC1=C(C2=C(C=CC=C2)N1)C(CN)O,CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)CCC(=O)NO)O -C1=CC2=C(C=C1)NC(=C2CC=O)CO TP_Pan_21 0.0 bt0036,bt0063,bt0063,bt0063 2 0.0 CC1=C(CC=O)C2=C(C=CC=C2)N1,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)CO,C1=CC2=C(C=C1)NC(=C2CCN)CO,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)CCC(=O)NO)CO -C1=C(C=CC(=C1)CN)CCC(=O)NO TP_Pan_22 0.0 bt0291,bt0063,bt0063,bt0063 2 0.0 C1=C(C=CC(=C1)CN)C=CC(=O)NO,CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1,CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)CCC(=O)NO)O,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)CCC(=O)NO)CO -CC1=C(CCNCC2=CC=C(C=C2)CC(C(=O)NO)O)C3=C(C=CC=C3)N1 TP_Pan_23 0.0 bt0242 2 0.0 CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1 -CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)CCC(=O)NO)O TP_Pan_24 0.0 bt0242,bt0291 2 0.0 CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1,CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O -CC1=C(CCNCC2=CC=C(C=C2)C(CC(=O)NO)O)C3=C(C=CC=C3)N1 TP_Pan_25 0.0 bt0242 2 0.0 CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1 -C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)CCC(=O)NO)CO TP_Pan_26 0.0 bt0036,bt0291 2 0.0 CC1=C(CCNCC2=CC=C(C=C2)CCC(=O)NO)C3=C(C=CC=C3)N1,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)CO -CC1=C(CC(NCC2=CC=C(C=C2)C=CC(=O)NO)O)C3=C(C=CC=C3)N1 TP_Pan_27 0.0 bt0218 2 0.0 CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O -CC1=C(C2=C(C=CC=C2)N1)C(=O)CNCC3=CC=C(C=C3)C=CC(=O)NO TP_Pan_28 0.0 bt0002 2 0.0 CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O -C1=CC2=C(C=C1)NC(=C2C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O)CO TP_Pan_29 0.0 bt0036,bt0242 2 0.0 CC1=C(C2=C(C=CC=C2)N1)C(CNCC3=CC=C(C=C3)C=CC(=O)NO)O,C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)CO -C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)C=O TP_Pan_30 0.0 bt0001 2 0.0 C1=CC2=C(C=C1)NC(=C2CCNCC3=CC=C(C=C3)C=CC(=O)NO)CO -C1=C(C=CC(=O)NO)C=C(C(=C1)O)O TP_Pan_31 0.0 bt0055 3 0.0 C1=C(C=CC(=C1)C(=O)[O-])C=CC(=O)NO -C1=CC=C(C=C1)C=CC(=O)NO TP_Pan_32 0.0 bt0051 3 0.0 C1=C(C=CC(=C1)C(=O)[O-])C=CC(=O)NO -C1=C(C=CC(=C1)C(=O)[O-])CCC(=O)NO TP_Pan_33 0.0 bt0291,bt0003 3 0.0 C1=C(C=CC(=C1)C(=O)[O-])C=CC(=O)NO,C1=C(C=CC(=C1)C=O)CCC(=O)NO -CC1=C(CC(=O)[O-])C2=C(C(=CC=C2N1)O)O TP_Pan_34 0.0 bt0005,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,CC1=C(CC=O)C2=C(C(=CC=C2N1)O)O -CC1=C(CC(=O)[O-])C2=C(C=C(C(=C2)O)O)N1 TP_Pan_35 0.0 bt0005,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,CC1=C(CC=O)C2=C(C=C(C(=C2)O)O)N1 -CC1=C(CC(=O)[O-])C2=C(C(=C(C=C2)O)O)N1 TP_Pan_36 0.0 bt0005,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,CC1=C(CC=O)C2=C(C(=C(C=C2)O)O)N1 -CC1=C(C)NC2=C1C=CC=C2 TP_Pan_37 0.0 bt0051 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1 -CC1=C(C2=C(C=CC=C2)N1)C(C(=O)[O-])O TP_Pan_38 0.0 bt0242,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,CC1=C(C2=C(C=CC=C2)N1)C(C=O)O -C1=CC2=C(C=C1)NC(=C2CC(=O)[O-])CO TP_Pan_39 0.0 bt0036,bt0003 3 0.0 CC1=C(CC(=O)[O-])C2=C(C=CC=C2)N1,C1=CC2=C(C=C1)NC(=C2CC=O)CO -C1=C(C=CC(=C1)C(CC(=O)NO)O)C=O TP_Pan_40 0.0 bt0242,bt0063 3 0.0 C1=C(C=CC(=C1)C=O)CCC(=O)NO,CC1=C(CCNCC2=CC=C(C=C2)C(CC(=O)NO)O)C3=C(C=CC=C3)N1 -C1=C(C=CC(=C1)C=O)CC(C(=O)NO)O TP_Pan_41 0.0 bt0242,bt0063 3 0.0 C1=C(C=CC(=C1)C=O)CCC(=O)NO,CC1=C(CCNCC2=CC=C(C=C2)CC(C(=O)NO)O)C3=C(C=CC=C3)N1 -CC1=C(CCN)/C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/N1 TP_Pan_42 0.0 bt0254 3 0.1 CC1=C(CCN)C2=C(C=C(C(=C2)O)O)N1 -CC1=C(C2=C(C=C(C(=C2)O)O)N1)C(CN)O TP_Pan_43 0.0 bt0242,bt0005 3 0.0 CC1=C(CCN)C2=C(C=C(C(=C2)O)O)N1,CC1=C(C2=C(C=CC=C2)N1)C(CN)O -C(CN)C1=C(CO)NC2=C1C=C(C(=C2)O)O TP_Pan_44 0.0 bt0036,bt0005 3 0.0 CC1=C(CCN)C2=C(C=C(C(=C2)O)O)N1,C1=CC2=C(C=C1)NC(=C2CCN)CO -CC1=C(CCN)/C(=C(/C(=O)[O-])\N1)/C=C\C(=O)[O-] TP_Pan_45 0.0 bt0254 3 0.1 CC1=C(CCN)C2=C(C(=C(C=C2)O)O)N1 -CC1=C(C2=C(C(=C(C=C2)O)O)N1)C(CN)O TP_Pan_46 0.0 bt0242,bt0005 3 0.0 CC1=C(CCN)C2=C(C(=C(C=C2)O)O)N1,CC1=C(C2=C(C=CC=C2)N1)C(CN)O -C1=CC(=C(C2=C1C(=C(CO)N2)CCN)O)O TP_Pan_47 0.0 bt0036,bt0005 3 0.0 CC1=C(CCN)C2=C(C(=C(C=C2)O)O)N1,C1=CC2=C(C=C1)NC(=C2CCN)CO -CC1=C(CCN)/C(=C(/C=C\C(=O)[O-])\N1)/C(=O)[O-] TP_Pan_48 0.0 bt0254 3 0.1 CC1=C(CCN)C2=C(C(=CC=C2N1)O)O -CC1=C(C(CN)O)C2=C(C(=CC=C2N1)O)O TP_Pan_49 0.0 bt0242,bt0005 3 0.0 CC1=C(CCN)C2=C(C(=CC=C2N1)O)O,CC1=C(C2=C(C=CC=C2)N1)C(CN)O -C1=C2C(=C(C(=C1)O)O)C(=C(CO)N2)CCN TP_Pan_50 0.0 bt0036,bt0005 3 0.0 CC1=C(CCN)C2=C(C(=CC=C2N1)O)O,C1=CC2=C(C=C1)NC(=C2CCN)CO -/// Pathway name: Pem, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/8ef9e0a6-119f-441f-8942-5c9d2a9f638a -SMILES name combined_probability rules generation probability parent -C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O Pem 1 0 1 -C(CC(=O)O)C(C(=O)O)N TP_Pem_1 0.1 bt0067 1 0.1 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_2 0.1 bt0067 1 0.1 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_3 0.0 bt0218 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O TP_Pem_4 0.0 bt0005 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_5 0.0 bt0242 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_6 0.0 bt0242 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_7 0.0 bt0242 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_8 0.0 bt0242 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)N)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_9 0.0 bt0243,bt0219,bt0243,bt0243,bt0219,bt0219,bt0219,bt0243,bt0219,bt0243 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C(=O)[O-])O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(C=O)(C(CC(=O)O)O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(C(=O)CC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C(=O)O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(C(C(C(=O)O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C(CC(=O)O)C(=O)C(=O)O TP_Pem_10 0.0 bt0243,bt0063,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0243,bt0219,bt0243,bt0243,bt0243 1 0.0 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O,C(CC(=O)O)C(C(=O)O)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C(CC(=O)O)C(C(=O)O)NC(=O)C(=O)[O-],C=CC(C(=O)C(=O)[O-])C(=O)NC(CCC(=O)O)C(=O)O,C1=C(CC(C2=CNC3=C2C(=O)NC(=N3)N)O)C(=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)O)O,C1=C(C(CC2=CNC3=C2C(=O)NC(=N3)N)O)C(=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)O)O,C(CC1=C(C(=C(C=C1O)C(=O)NC(CCC(=O)O)C(=O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=C(C(=C(C(=C3)O)C(=O)NC(CCC(=O)O)C(=O)O)O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C(=O)O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(=O)C2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(C(C2=CNC3=C2C(=O)NC(=N3)N)O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)CC2=CNC3=C2C(=O)NC(=N3)N -C(CC(C=O)(N)O)C(=O)O TP_Pem_11 0.0 bt0218,bt0067,bt0067,bt0067,bt0067 2 0.0 C(CC(=O)O)C(C(=O)O)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C(C(C(C(=O)O)N)O)C(=O)O TP_Pem_12 0.0 bt0242,bt0067,bt0067,bt0067,bt0067 2 0.0 C(CC(=O)O)C(C(=O)O)N,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(C(CC(=O)O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -C(C(C(=O)O)N)C(C(=O)O)O TP_Pem_13 0.0 bt0242,bt0067,bt0067,bt0067,bt0067 2 0.0 C(CC(=O)O)C(C(=O)O)N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CC(C(=O)O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -N TP_Pem_14 0.0 bt0063,bt0219,bt0063,bt0063 2 0.0 C(CC(=O)O)C(C(=O)O)N,C(CC(C=O)(N)O)C(=O)O,C(C(C(C(=O)O)N)O)C(=O)O,C(C(C(=O)O)N)C(C(=O)O)O -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3)O)O TP_Pem_15 0.0 bt0055 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)[O-] TP_Pem_16 0.0 bt0005,bt0067,bt0067,bt0067,bt0067,bt0027 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(C(CC(=O)O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CC(C(=O)O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)N -C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_17 0.0 bt0051 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)[O-])CC(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_18 0.0 bt0242,bt0067,bt0067,bt0067,bt0067,bt0027 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)N)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)[O-])C(CC2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_19 0.0 bt0242,bt0067,bt0067,bt0067,bt0067,bt0027 2 0.0 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)N)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C(=O)[O-])O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_20 0.0 bt0003 2 0.3 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C(CC(=O)O)C(=O)C=O TP_Pem_21 0.0 bt0219,bt0219,bt0219,bt0219,bt0219 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC(C=O)(N)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O TP_Pem_22 0.0 bt0005,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_23 0.0 bt0242,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(C=O)(C(CC(=O)O)O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_24 0.0 bt0242,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_25 0.0 bt0242,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_26 0.0 bt0242,bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C(CC(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N TP_Pem_27 0.0 bt0351,bt0351,bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)[O-],C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(C(CC(=O)O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CC(C(=O)O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=C(C(=C(C(=C3)O)C(=O)NC(CCC(=O)O)C(=O)O)O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)N -C=CC(CCC1=CNC2=C1C(=O)NC(=N2)N)C(=O)C(=O)[O-] TP_Pem_28 0.0 bt0351,bt0351,bt0351,bt0351,bt0351 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(C(CC(=O)O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CC(C(=O)O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)N -C(CC(=O)O)C(C(=O)O)NC(=O)C(=O)[O-] TP_Pem_29 0.0 bt0351,bt0351,bt0351,bt0351 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(CC(C2=CNC3=C2C(=O)NC(=N3)N)O)C(=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)O)O,C1=C(C(CC2=CNC3=C2C(=O)NC(=N3)N)O)C(=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)O)O,C(CC1=C(C(=C(C=C1O)C(=O)NC(CCC(=O)O)C(=O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N -C=CC(C(=O)C(=O)[O-])C(=O)NC(CCC(=O)O)C(=O)O TP_Pem_30 0.0 bt0351,bt0351,bt0351 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(CC(C2=CNC3=C2C(=O)NC(=N3)N)O)C(=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)O)O,C1=C(C(CC2=CNC3=C2C(=O)NC(=N3)N)O)C(=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)O)O -C1=C(CC(C2=CNC3=C2C(=O)NC(=N3)N)O)C(=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)O)O TP_Pem_31 0.0 bt0242,bt0005 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C(CC2=CNC3=C2C(=O)NC(=N3)N)O)C(=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)O)O TP_Pem_32 0.0 bt0242,bt0005 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(C(CC(=O)O)O)C(=O)O TP_Pem_33 0.0 bt0242,bt0005 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CC(C(=O)O)O)C(=O)O TP_Pem_34 0.0 bt0242,bt0005 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C(CC1=C(C(=C(C=C1O)C(=O)NC(CCC(=O)O)C(=O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_35 0.0 bt0064 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=C(C(=C(C(=C3)O)C(=O)NC(CCC(=O)O)C(=O)O)O)O TP_Pem_36 0.0 bt0064 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O -C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)N TP_Pem_37 0.0 bt0243,bt0005,bt0219,bt0243,bt0243 2 0.0 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)N)CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)(C=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(C(CC(=O)O)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CC(C(=O)O)O)C(=O)O -C1=C(C=CC(=C1)C(=O)NC(C(=O)CC(=O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_38 0.0 bt0002 2 0.1 C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C(=O)O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_39 0.0 bt0218 2 0.0 C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_40 0.0 bt0242,bt0242 2 0.0 C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_41 0.0 bt0242,bt0242 2 0.0 C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(C(C(C(=O)O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_42 0.0 bt0242,bt0242 2 0.0 C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C(C(C(=O)C(=O)O)O)C(=O)O TP_Pem_43 0.0 bt0243,bt0242,bt0063,bt0243,bt0243,bt0243 2 0.0 C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N,C(CC(=O)O)C(=O)C(=O)O,C(C(C(C(=O)O)N)O)C(=O)O,C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(C(CC(=O)O)O)C(=O)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(=O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_44 0.0 bt0002 2 0.1 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(C(C2=CNC3=C2C(=O)NC(=N3)N)O)O TP_Pem_45 0.0 bt0242,bt0242 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_46 0.0 bt0242,bt0242 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)N)CC(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_47 0.0 bt0243,bt0242,bt0219,bt0243,bt0243 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)N)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CC(C2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)CC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_48 0.0 bt0002 2 0.1 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_49 0.0 bt0242,bt0242 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)CCC2=CNC3=C2C(=O)NC(=N3)N -C1=C(C=CC(=C1)C(=O)N)C(CC2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_50 0.0 bt0243,bt0242,bt0219,bt0243,bt0243 2 0.0 C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)N)CCC2=CNC3=C2C(=O)NC(=N3)N,C1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)(C=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(C(CC(=O)O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O,C1=C(C=CC(=C1)C(=O)NC(CC(C(=O)O)O)C(=O)O)C(CC2=CNC3=C2C(=O)NC(=N3)N)O -/// Pathway name: Pio, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/0e1c34ca-d434-48ec-8970-f0a250834dde -SMILES name combined_probability rules generation probability parent -CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 Pio 1 0 1 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1 TP_Pio_1 0.7 bt0067 1 0.7 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1 TP_Pio_2 0.0 bt0162 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CC=O)N=C1 TP_Pio_3 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])S(=O)C(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C(C(=O)[O-])SC(=O)N)O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)[O-])N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3(=O)=O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3=O)O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)C(=O)C3C(=O)NC(=O)S3)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C(=O)C(=O)NC(=O)S)O)N=C1 -C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2 TP_Pio_4 0.0 bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023,bt0023 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O,CC(=O)C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1,CC(C1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1)O,C1=C(C=CC(=C1)OCCC2=CC=C(C=N2)C(CO)O)CC3C(=O)NC(=O)S3,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O)O,CCC1=CC=C(C(=O)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1,C1=C(C=CC(=C1)OCC(C2=CC=C(CCO)C=N2)O)CC3C(=O)NC(=O)S3,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1O,C1=C(CC=O)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O TP_Pio_5 0.0 bt0242 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1 TP_Pio_6 0.0 bt0242 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1 TP_Pio_7 0.0 bt0242 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 TP_Pio_8 0.0 bt0334 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1 TP_Pio_9 0.0 bt0259 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O TP_Pio_10 0.0 bt0011 1 0.0 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])S(=O)C(=O)N)N=C1 TP_Pio_11 0.0 bt0162,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1 -C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N TP_Pio_12 0.0 bt0023,bt0067,bt0023,bt0023,bt0023,bt0023 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2,CCC1=CC=C(C(COC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)O)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1)O,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1O -CCC1=CC=C(C(COC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)O)N=C1 TP_Pio_13 0.0 bt0242,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1 -CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1)O TP_Pio_14 0.0 bt0242,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O -CCC1=CC=C(CCOC2=CC=C(C=C2)C(C(C(=O)[O-])SC(=O)N)O)N=C1 TP_Pio_15 0.0 bt0242,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1 -C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N TP_Pio_16 0.0 bt0334,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -C(=O)(N)S TP_Pio_17 0.0 bt0259,bt0067,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0067,bt0067,bt0067,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1,C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N,CCC1=CC=C(C(COC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)O)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1)O,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C(C(=O)[O-])SC(=O)N)O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1O,C1=C(C=CC(=C1)O)CC(=O)C(=O)NC(=O)S,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1)O,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C(=O)C(=O)NC(=O)S)O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)O)N=C1 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)[O-])N=C1 TP_Pio_18 0.0 bt0259,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1O TP_Pio_19 0.0 bt0011,bt0067 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O -CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3(=O)=O)N=C1 TP_Pio_20 0.0 bt0193 2 0.6 CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1 -C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2=O TP_Pio_21 0.0 bt0023,bt0162,bt0023,bt0023,bt0023,bt0023 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1,C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1)O,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1O -CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1)O TP_Pio_22 0.0 bt0242,bt0162 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O -CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3=O)O)N=C1 TP_Pio_23 0.0 bt0242,bt0162 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1 -CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)O)N=C1 TP_Pio_24 0.0 bt0242,bt0162 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1 -C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O TP_Pio_25 0.0 bt0334,bt0162 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1O TP_Pio_26 0.0 bt0011,bt0162 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O -CCC1=CC=C(CC(=O)[O-])N=C1 TP_Pio_27 0.0 bt0003 2 0.6 CCC1=CC=C(CC=O)N=C1 -CCC1=CC=C(C(C=O)O)N=C1 TP_Pio_28 0.0 bt0242,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.0 CCC1=CC=C(CC=O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)O)N=C1 -CC(C1=CC=C(CC=O)N=C1)O TP_Pio_29 0.0 bt0242,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.0 CCC1=CC=C(CC=O)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1)O,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1)O,CC(C1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1)O,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1)O -C1=C(CCO)C=NC(=C1)CC=O TP_Pio_30 0.0 bt0334,bt0023,bt0023,bt0023,bt0023 2 0.0 CCC1=CC=C(CC=O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O -CCC1=CC=C(CC=O)N=C1O TP_Pio_31 0.0 bt0011,bt0023,bt0023,bt0023,bt0023 2 0.0 CCC1=CC=C(CC=O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1O,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3=O)N=C1O,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1O -C1=C(C=C(C(=C1)O)O)CC2C(=O)NC(=O)S2 TP_Pio_32 0.0 bt0014 2 0.5 C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2 -C1=C(C=CC(=C1)O)CC(=O)C(=O)NC(=O)S TP_Pio_33 0.0 bt0259,bt0023,bt0023,bt0023 2 0.1 C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1)O,CCC1=CC=C(C(COC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)O)N=C1 -C1=C(C=CC(=C1)O)C(C2C(=O)NC(=O)S2)O TP_Pio_34 0.0 bt0242,bt0023,bt0023,bt0023,bt0023,bt0023 2 0.0 C1=C(C=CC(=C1)O)CC2C(=O)NC(=O)S2,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1,CC(C1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1)O,CCC1=CC=C(C(COC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1O -CC(=O)C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1 TP_Pio_35 0.0 bt0002 2 0.0 CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O -CC(C1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1)O TP_Pio_36 0.0 bt0242,bt0242 2 0.0 CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O,CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1 -CC(C1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1)O TP_Pio_37 0.0 bt0242,bt0242 2 0.0 CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1 -C1=C(C=CC(=C1)OCCC2=CC=C(C=N2)C(CO)O)CC3C(=O)NC(=O)S3 TP_Pio_38 0.0 bt0333,bt0242 2 0.0 CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CC(C1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1)O TP_Pio_39 0.0 bt0259,bt0242 2 0.0 CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1 -CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O)O TP_Pio_40 0.0 bt0011,bt0242 2 0.0 CC(C1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1)O,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O -CCC1=CC=C(CCOC2=CC=C(C=C2)C(=O)C3C(=O)NC(=O)S3)N=C1 TP_Pio_41 0.0 bt0002 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1 -CCC1=CC=C(C(COC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)O)N=C1 TP_Pio_42 0.0 bt0242,bt0242 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1,CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1 -C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O TP_Pio_43 0.0 bt0334,bt0242 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(CCOC2=CC=C(C=C2)C(C(=O)C(=O)NC(=O)S)O)N=C1 TP_Pio_44 0.0 bt0259,bt0242 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1 -CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1O TP_Pio_45 0.0 bt0011,bt0242 2 0.0 CCC1=CC=C(CCOC2=CC=C(C=C2)C(C3C(=O)NC(=O)S3)O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O -CCC1=CC=C(C(=O)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1 TP_Pio_46 0.0 bt0002 2 0.0 CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1 -C1=C(C=CC(=C1)OCC(C2=CC=C(CCO)C=N2)O)CC3C(=O)NC(=O)S3 TP_Pio_47 0.0 bt0334,bt0242 2 0.0 CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1,C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -CCC1=CC=C(C(COC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)O)N=C1 TP_Pio_48 0.0 bt0259,bt0242 2 0.0 CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC(=O)C(=O)NC(=O)S)N=C1 -CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1O TP_Pio_49 0.0 bt0011,bt0242 2 0.0 CCC1=CC=C(C(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)N=C1,CCC1=CC=C(CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)N=C1O -C1=C(CC=O)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 TP_Pio_50 0.0 bt0001 2 0.1 C1=C(CCO)C=NC(=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -/// Pathway name: Que, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/6e733c76-0667-44af-8cd9-8be88a8ba286 -SMILES name combined_probability rules generation probability parent -C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 Que 1 0 1 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO TP_Que_1 0.2 bt0063 1 0.2 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O TP_Que_2 0.2 bt0063 1 0.2 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 TP_Que_3 0.2 bt0063 1 0.2 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C(=O)COCCO TP_Que_4 0.2 bt0063 1 0.2 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C(COCC(=O)[O-])O TP_Que_5 0.18000000000000002 bt0003 2 0.9 C(=O)COCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO TP_Que_6 0.15000000000000002 bt0162 1 0.15000000000000002 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O TP_Que_7 0.1 bt0001 1 0.1 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CCOCCO)CC(=O)[O-] TP_Que_8 0.1 bt0003 2 0.5 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC(=O)[O-] TP_Que_9 0.1 bt0003 2 0.5 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO TP_Que_10 0.09000000000000001 bt0193 2 0.6 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC=O TP_Que_11 0.08000000000000002 bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCN)CC=O TP_Que_12 0.08000000000000002 bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 -C(=O)C=O TP_Que_13 0.06 bt0023 2 0.2 C(=O)COCCO -C(=O)CO TP_Que_14 0.06 bt0023 2 0.0 C(=O)COCCO -C(CO)O TP_Que_15 0.06 bt0023 2 0.0 C(=O)COCCO -C(C(=O)[O-])O TP_Que_16 0.054000000000000006 bt0023 3 0.3 C(COCC(=O)[O-])O -C(=O)C(=O)[O-] TP_Que_17 0.054000000000000006 bt0023 3 0.3 C(COCC(=O)[O-])O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC(=O)[O-] TP_Que_18 0.05 bt0003 2 0.5 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCC=O TP_Que_19 0.04000000000000001 bt0063,bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O -C(C=O)NCCOCCO TP_Que_20 0.04000000000000001 bt0063,bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCCOCCO TP_Que_21 0.04000000000000001 bt0063,bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N TP_Que_22 0.04000000000000001 bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C(C=O)N(CC=O)CCOCCO TP_Que_23 0.04000000000000001 bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CC=O)CC=O TP_Que_24 0.04000000000000001 bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O -C(COCCO)N TP_Que_25 0.04000000000000001 bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC(=O)[O-] TP_Que_26 0.04000000000000001 bt0003 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCN)CC(=O)[O-] TP_Que_27 0.03200000000000001 bt0003 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCN)CC=O -C(COCCO)NCC(=O)[O-] TP_Que_28 0.03200000000000001 bt0003 3 0.2 C(C=O)NCCOCCO -C(C=O)N(CCOCCO)CC(=O)[O-] TP_Que_29 0.03200000000000001 bt0003 3 0.2 C(C=O)N(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)NCCN(CC=O)CCOCCO TP_Que_30 0.030000000000000006 bt0162,bt0063 2 0.15000000000000002 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N(CCNCCOCCO)CC=O TP_Que_31 0.030000000000000006 bt0162,bt0063 2 0.15000000000000002 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 TP_Que_32 0.030000000000000006 bt0162,bt0063 2 0.15000000000000002 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCC=O)CC=O TP_Que_33 0.03 bt0063 2 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCC=O TP_Que_34 0.03 bt0063 2 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O -C(=O)COCC=O TP_Que_35 0.03 bt0063 2 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N(CCNCCOCCO)CC=O TP_Que_36 0.027000000000000003 bt0063 3 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)NCCN(CC=O)CCOCCO TP_Que_37 0.027000000000000003 bt0063 3 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCNCC4 TP_Que_38 0.027000000000000003 bt0063 3 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO -C(C=O)N TP_Que_39 0.024000000000000004 bt0063,bt0063 3 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC=O,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCN)CC=O -C(C=O)NCC=O TP_Que_40 0.024000000000000004 bt0063 3 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN TP_Que_41 0.024000000000000004 bt0063,bt0063 3 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC=O,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCN)CC=O -N TP_Que_42 0.024000000000000004 bt0063 3 0.3 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCN)CC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CC=O)CC(=O)[O-] TP_Que_43 0.020000000000000004 bt0063 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC(=O)[O-] -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCC(=O)[O-] TP_Que_44 0.020000000000000004 bt0063 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC(=O)[O-] -C(COCCO)N(CC(=O)[O-])CC(=O)[O-] TP_Que_45 0.019200000000000005 bt0003 4 0.6 C(C=O)N(CCOCCO)CC(=O)[O-] -C(=O)COCC(=O)[O-] TP_Que_46 0.018000000000000002 bt0001 3 0.1 C(COCC(=O)[O-])O -C(=O)(C(=O)[O-])[O-] TP_Que_47 0.016200000000000003 bt0003 4 0.3 C(=O)C(=O)[O-] -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCC=O TP_Que_48 0.015000000000000003 bt0001,bt0162 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)NCCN(CCOCCO)CC(=O)[O-] TP_Que_49 0.015000000000000003 bt0162,bt0003 3 0.15000000000000002 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CCOCCO)CC(=O)[O-],C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)NCCN(CC=O)CCOCCO -C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N(CCNCCOCCO)CC(=O)[O-] TP_Que_50 0.015000000000000003 bt0162,bt0003 3 0.15000000000000002 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC(=O)[O-],C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N(CCNCCOCCO)CC=O -/// Pathway name: Rid, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/5637175a-db08-4f73-89be-b716342edab2 -SMILES name combined_probability rules generation probability parent -CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC Rid 1 0 1 -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_1 0.5 bt0024 1 0.5 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC TP_Rid_2 0.3 bt0430 1 0.3 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)N1CCCCC1C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_3 0.2 bt0434 2 0.4 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_4 0.15 bt0430 2 0.3 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC -C1CCNC(C1)C(=O)[O-] TP_Rid_5 0.15 bt0430 2 0.3 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_6 0.12 bt0434 2 0.4 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_7 0.06 bt0063 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_8 0.06 bt0063 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_9 0.06 bt0430,bt0434 3 0.3 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)N1CCCCC1C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC -C(CCN)CC(=O)C(=O)[O-] TP_Rid_10 0.045 bt0063 3 0.3 C1CCNC(C1)C(=O)[O-] -C(CC=O)CC(C(=O)[O-])N TP_Rid_11 0.045 bt0063 3 0.3 C1CCNC(C1)C(=O)[O-] -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_12 0.036 bt0003 3 0.6 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC TP_Rid_13 0.03 bt0082 2 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_14 0.024 bt0434 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_15 0.024 bt0434 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -C(CC(C(=O)[O-])N)CC(=O)[O-] TP_Rid_16 0.0225 bt0003 4 0.5 C(CC=O)CC(C(=O)[O-])N -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_17 0.0168 bt0003 4 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_18 0.015 bt0082 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_19 0.012 bt0082,bt0434 3 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_20 0.012 bt0063,bt0063 3 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -N TP_Rid_21 0.012 bt0063,bt0063 3 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_22 0.0072 bt0063 4 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_23 0.006 bt0082,bt0063 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_24 0.006 bt0082,bt0063 3 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_25 0.006 bt0082,bt0434 4 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_26 0.0048000000000000004 bt0063,bt0434 4 0.2 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -C(CC=O)CC(=O)C(=O)[O-] TP_Rid_27 0.0048000000000000004 bt0024 4 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -C(CCN)CC(=O)[O-] TP_Rid_28 0.0045 bt0082 4 0.1 C(CCN)CC(=O)C(=O)[O-] -C(CCN)CC=O TP_Rid_29 0.0045 bt0051 4 0.1 C(CC=O)CC(C(=O)[O-])N -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_30 0.0036 bt0082,bt0003 4 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_31 0.00336 bt0003 5 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -C(CC(=O)C(=O)[O-])CC(=O)[O-] TP_Rid_32 0.00336 bt0003 5 0.0 C(CC=O)CC(=O)C(=O)[O-] -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_33 0.0024000000000000002 bt0082,bt0063,bt0434 4 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_34 0.0024000000000000002 bt0082,bt0063,bt0434 4 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC TP_Rid_35 0.0024000000000000002 bt0051 4 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_36 0.00168 bt0082,bt0003 5 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC TP_Rid_37 0.00168 bt0003 5 0.0 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -C(CC=O)CC(=O)[O-] TP_Rid_38 0.0013499999999999999 bt0063 5 0.1 C(CCN)CC(=O)[O-] -C(CC=O)CC=O TP_Rid_39 0.0013499999999999999 bt0063 5 0.3 C(CCN)CC=O -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_40 0.0012000000000000001 bt0082 4 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_41 0.0012000000000000001 bt0082,bt0063,bt0063 4 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_42 0.0012000000000000001 bt0024 5 0.0 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -C(CC(=O)[O-])CC(=O)[O-] TP_Rid_43 0.0009449999999999999 bt0003 6 0.1 C(CC=O)CC(=O)[O-] -CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_44 0.00072 bt0082,bt0063 5 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_45 0.0006000000000000001 bt0082 5 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_46 0.00048000000000000007 bt0082,bt0063,bt0063,bt0434 5 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC TP_Rid_47 0.00048000000000000007 bt0051,bt0063 5 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC=O)N)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_48 0.00033600000000000004 bt0082,bt0063,bt0003 6 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC(=O)[O-])C)O)OC TP_Rid_49 0.00033600000000000004 bt0063,bt0003 6 0.0 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(CCCC(=O)[O-])N)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCC=O)C)O)OC -CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC TP_Rid_50 0.00024000000000000003 bt0082,bt0063 5 0.1 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C(=O)CCCCN)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC -/// Pathway name: Riv, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/b7be39ff-8349-4344-a93d-46e857a2fce0 -SMILES name combined_probability rules generation probability parent -CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C Riv 1 0 1 -CC(C1=CC=CC(=C1)O)N(C)C TP_Riv_1 0.5 bt0389 1 0.5 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CCNC TP_Riv_2 0.5 bt0389 1 0.5 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -C=O TP_Riv_3 0.35 bt0063 2 0.1 CCNC -CN TP_Riv_4 0.35 bt0063 2 0.7 CCNC -CC=O TP_Riv_5 0.35 bt0063 2 0.7 CCNC -CCN TP_Riv_6 0.35 bt0063 2 0.7 CCNC -N TP_Riv_7 0.21 bt0063 3 0.6 CN -CNC TP_Riv_8 0.2 bt0063 2 0.1 CC(C1=CC=CC(=C1)O)N(C)C -CC(=O)C1=CC=CC(=C1)O TP_Riv_9 0.2 bt0063 2 0.4 CC(C1=CC=CC(=C1)O)N(C)C -CC(C1=CC=CC(=C1)O)NC TP_Riv_10 0.2 bt0063 2 0.4 CC(C1=CC=CC(=C1)O)N(C)C -CC(=O)[O-] TP_Riv_11 0.175 bt0003 3 0.5 CC=O -CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)C TP_Riv_12 0.1 bt0063 1 0.1 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CCN(C)C(=O)OC1=CC(=CC=C1)C(C)NC TP_Riv_13 0.1 bt0063 1 0.1 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -CC(C1=CC=C(C(=C1)O)O)N(C)C TP_Riv_14 0.05 bt0014 2 0.1 CC(C1=CC=CC(=C1)O)N(C)C -CC(C1=CC=CC(=C1O)O)N(C)C TP_Riv_15 0.05 bt0014 2 0.1 CC(C1=CC=CC(=C1)O)N(C)C -CC(C1=CC(=CC=C1O)O)N(C)C TP_Riv_16 0.05 bt0064 2 0.1 CC(C1=CC=CC(=C1)O)N(C)C -CC(=O)C1=CC=CC(=C1O)O TP_Riv_17 0.020000000000000004 bt0014 3 0.1 CC(=O)C1=CC=CC(=C1)O -CC(=O)C1=CC=C(C(=C1)O)O TP_Riv_18 0.020000000000000004 bt0014 3 0.1 CC(=O)C1=CC=CC(=C1)O -CC(=O)C1=CC(=CC=C1O)O TP_Riv_19 0.020000000000000004 bt0064 3 0.1 CC(=O)C1=CC=CC(=C1)O -CC(C1=CC=C(C(=C1)O)O)NC TP_Riv_20 0.020000000000000004 bt0014 3 0.1 CC(C1=CC=CC(=C1)O)NC -CC(C1=CC=CC(=C1O)O)NC TP_Riv_21 0.020000000000000004 bt0014 3 0.1 CC(C1=CC=CC(=C1)O)NC -CC(C1=CC=CC(=C1)O)N TP_Riv_22 0.020000000000000004 bt0063 3 0.1 CC(C1=CC=CC(=C1)O)NC -CC(C1=CC(=CC=C1O)O)NC TP_Riv_23 0.020000000000000004 bt0064 3 0.1 CC(C1=CC=CC(=C1)O)NC -CCN(C)C(=O)OC1=CC(=CC=C1)C(C)N TP_Riv_24 0.010000000000000002 bt0063 2 0.1 CCN(C)C(=O)OC1=CC(=CC=C1)C(C)NC -C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O TP_Riv_25 0.010000000000000002 bt0202 3 0.05 CC(=O)C1=CC=CC(=C1)O -CC(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Riv_26 0.010000000000000002 bt0254 4 0.5 CC(=O)C1=CC=C(C(=C1)O)O -CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)CC(=O)[O-] TP_Riv_27 0.005000000000000001 bt0202 2 0.05 CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)C -CC(C1=CC(=CC(=C1O)O)O)N(C)C TP_Riv_28 0.005000000000000001 bt0014 3 0.0 CC(C1=CC(=CC=C1O)O)N(C)C -CC(C1=C(C=C(C(=C1)O)O)O)N(C)C TP_Riv_29 0.005000000000000001 bt0014 3 0.0 CC(C1=CC(=CC=C1O)O)N(C)C -CC(C1=C(C(=CC=C1O)O)O)N(C)C TP_Riv_30 0.005000000000000001 bt0014 3 0.0 CC(C1=CC(=CC=C1O)O)N(C)C -C1=CC(=CC(=C1)C(=O)[O-])O TP_Riv_31 0.0025000000000000005 bt0337 4 0.25 C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O -CC(C1=CC=C(C(=C1)O)O)N TP_Riv_32 0.0020000000000000005 bt0063,bt0014 4 0.1 CC(C1=CC=C(C(=C1)O)O)NC,CC(C1=CC=CC(=C1)O)N -CC(C1=CC=CC(=C1O)O)N TP_Riv_33 0.0020000000000000005 bt0063,bt0014 4 0.1 CC(C1=CC=CC(=C1O)O)NC,CC(C1=CC=CC(=C1)O)N -CC(C1=CC(=CC=C1O)O)N TP_Riv_34 0.0020000000000000005 bt0064,bt0063 4 0.1 CC(C1=CC=CC(=C1)O)N,CC(C1=CC(=CC=C1O)O)NC -CC(C1=CC(=CC(=C1O)O)O)NC TP_Riv_35 0.0020000000000000005 bt0014 4 0.0 CC(C1=CC(=CC=C1O)O)NC -CC(C1=C(C=C(C(=C1)O)O)O)NC TP_Riv_36 0.0020000000000000005 bt0014 4 0.0 CC(C1=CC(=CC=C1O)O)NC -CC(C1=C(C(=CC=C1O)O)O)NC TP_Riv_37 0.0020000000000000005 bt0014 4 0.0 CC(C1=CC(=CC=C1O)O)NC -CC(=O)C1=CC(=CC(=C1O)O)O TP_Riv_38 0.0015000000000000002 bt0063 4 0.0 CC(C1=CC(=CC(=C1O)O)O)N(C)C -CC(=O)C1=C(C=C(C(=C1)O)O)O TP_Riv_39 0.0015000000000000002 bt0063 4 0.0 CC(C1=C(C=C(C(=C1)O)O)O)N(C)C -CC(=O)C1=C(C(=CC=C1O)O)O TP_Riv_40 0.0015000000000000002 bt0063 4 0.0 CC(C1=C(C(=CC=C1O)O)O)N(C)C -C1=CC(=C(C(=C1)C(=O)CC(=O)[O-])O)O TP_Riv_41 0.0010000000000000002 bt0202,bt0014 4 0.05 CC(=O)C1=CC=CC(=C1O)O,C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O -C1=C(C=C(C(=C1)O)O)C(=O)CC(=O)[O-] TP_Riv_42 0.0010000000000000002 bt0202,bt0014 4 0.05 CC(=O)C1=CC=C(C(=C1)O)O,C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O -C1=C(C=C(C(=C1)O)C(=O)CC(=O)[O-])O TP_Riv_43 0.0010000000000000002 bt0202,bt0064 4 0.05 CC(=O)C1=CC(=CC=C1O)O,C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O -CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)C(C(=O)[O-])O TP_Riv_44 0.0005000000000000001 bt0242 3 0.1 CCN(C)C(=O)OC1=CC(=CC=C1)C(=O)CC(=O)[O-] -C1=C(C=C(C(=C1)O)C(=O)[O-])O TP_Riv_45 0.0005000000000000001 bt0064 5 0.2 C1=CC(=CC(=C1)C(=O)[O-])O -CC(=O)/C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/O TP_Riv_46 0.00045000000000000004 bt0254 5 0.3 CC(=O)C1=C(C=C(C(=C1)O)O)O -C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/C(=O)CC(=O)[O-] TP_Riv_47 0.00040000000000000013 bt0254 5 0.4 C1=C(C=C(C(=C1)O)O)C(=O)CC(=O)[O-] -C1=C(C=C(C(=C1)O)O)C(=O)[O-] TP_Riv_48 0.00025000000000000006 bt0014 5 0.1 C1=CC(=CC(=C1)C(=O)[O-])O -C1=CC(=C(C(=C1)C(=O)[O-])O)O TP_Riv_49 0.00025000000000000006 bt0014 5 0.1 C1=CC(=CC(=C1)C(=O)[O-])O -CC(C1=CC(=CC(=C1O)O)O)N TP_Riv_50 0.00020000000000000006 bt0014,bt0063 5 0.0 CC(C1=CC(=CC=C1O)O)N,CC(C1=CC(=CC(=C1O)O)O)NC -/// Pathway name: Ros, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/6fcb1e2c-9b4e-4e00-9a51-87e252971373 -SMILES name combined_probability rules generation probability parent -CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C Ros 1 0 1 -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_1 0.5 bt0144 1 0.5 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CS(=O)(=O)[O-] TP_Ros_2 0.5 bt0144 1 0.5 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_3 0.1 bt0002 1 0.1 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_4 0.1 bt0002 1 0.1 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_5 0.1 bt0063 2 0.2 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F -C=O TP_Ros_6 0.1 bt0063,bt0286 2 0.2 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CS(=O)(=O)[O-] -OS(=O)[O-] TP_Ros_7 0.1 bt0286 2 0.2 CS(=O)(=O)[O-] -CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_8 0.05 bt0002,bt0144 2 0.1 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_9 0.05 bt0002,bt0144 2 0.1 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_10 0.010000000000000002 bt0002,bt0002 2 0.1 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_11 0.010000000000000002 bt0002,bt0063 3 0.1 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_12 0.010000000000000002 bt0002,bt0063 3 0.1 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_13 0.005000000000000001 bt0002,bt0002,bt0144 3 0.1 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -C(C(=O)O)C(=O)[O-] TP_Ros_14 0.0030000000000000005 bt0373 3 0.3 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_15 0.0030000000000000005 bt0373 3 0.3 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_16 0.0030000000000000005 bt0373 3 0.3 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(=O)CC(=O)O TP_Ros_17 0.0030000000000000005 bt0373 3 0.3 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_18 0.0018000000000000002 bt0144 4 0.3 CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_19 0.0018000000000000002 bt0144 4 0.3 CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_20 0.0010000000000000002 bt0002,bt0002,bt0063 4 0.1 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_21 0.0003600000000000001 bt0063 5 0.2 CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)NC)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_22 0.0003600000000000001 bt0063 5 0.2 CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F -CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O TP_Ros_23 0.0 bt0241 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F TP_Ros_24 0.0 bt0005 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_25 0.0 bt0291 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_26 0.0 bt0242 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_27 0.0 bt0242 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_28 0.0 bt0333 1 0.0 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C -CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F)O TP_Ros_29 0.0 bt0241,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C(=C2O)O)F TP_Ros_30 0.0 bt0005,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F -CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_31 0.0 bt0291,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_32 0.0 bt0242,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_33 0.0 bt0242,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_34 0.0 bt0333,bt0144 2 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C(CC(=O)CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_35 0.0 bt0021,bt0242 2 0.0 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)(C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O TP_Ros_36 0.0 bt0241,bt0002 2 0.0 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O -CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F TP_Ros_37 0.0 bt0005,bt0002 2 0.0 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F -CC(C)C1=C(CCC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_38 0.0 bt0291,bt0002 2 0.0 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)CC(C(C(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_39 0.0 bt0242,bt0002 2 0.0 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(=O)C(C(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_40 0.0 bt0242,bt0002 2 0.0 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(CO)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_41 0.0 bt0333,bt0002 2 0.0 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)(C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O TP_Ros_42 0.0 bt0241,bt0002 2 0.0 CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O -CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F TP_Ros_43 0.0 bt0005,bt0002 2 0.0 CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C(=C2O)O)F -CC(C)C1=C(CCC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_44 0.0 bt0291,bt0002 2 0.0 CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(CC(=O)C(C(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_45 0.0 bt0242,bt0002 2 0.0 CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(C(C(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)C1=C(C=CC(C(C(=O)CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_46 0.0 bt0242,bt0002 2 0.0 CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(C(C(CC(=O)O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(CO)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_47 0.0 bt0333,bt0002 2 0.0 CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(CO)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F -CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F)O TP_Ros_48 0.0 bt0241,bt0063 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)(C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F)O -CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C(=C2O)O)F TP_Ros_49 0.0 bt0005,bt0063 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C(=C2O)O)F -CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_50 0.0 bt0291,bt0063 3 0.0 CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F,CC(C)C1=C(CCC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F -/// Pathway name: Tad, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/b63f725f-ffbd-47d1-96e6-fa4cc3c5d19e -SMILES name combined_probability rules generation probability parent -CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 Tad 1 0 1 -C=O TP_Tad_1 0.15000000000000002 bt0243 1 0.15000000000000002 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -C1=CC2=C(C=C1)NC3=C2CC4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6 TP_Tad_2 0.15000000000000002 bt0243 1 0.15000000000000002 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] TP_Tad_3 0.1 bt0430 1 0.1 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 TP_Tad_4 0.1 bt0430 1 0.1 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(C2C1=O)O TP_Tad_5 0.1 bt0242 1 0.1 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 TP_Tad_6 0.045000000000000005 bt0430 2 0.3 C1=CC2=C(C=C1)NC3=C2CC4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6 -C1=CC2=C(C=C1)NC3=C2C(C4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6)O TP_Tad_7 0.015000000000000003 bt0243 2 0.0 CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(C2C1=O)O -C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])N(C(=O)CN)C3C4=CC=C5C(=C4)OCO5 TP_Tad_8 0.010000000000000002 bt0063 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] -CNCC(=O)[O-] TP_Tad_9 0.010000000000000002 bt0430,bt0430 2 0.1 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 TP_Tad_10 0.010000000000000002 bt0430,bt0430 2 0.1 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])N(C(=O)C=O)C3C4=CC=C5C(=C4)OCO5 TP_Tad_11 0.010000000000000002 bt0063 2 0.1 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] -CN TP_Tad_12 0.010000000000000002 bt0063 2 0.1 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] -N TP_Tad_13 0.006000000000000001 bt0063 3 0.0 CN -C(C(=O)[O-])N TP_Tad_14 0.004000000000000001 bt0063 3 0.0 CNCC(=O)[O-] -C(=O)C(=O)[O-] TP_Tad_15 0.004000000000000001 bt0063 3 0.0 CNCC(=O)[O-] -C1=CC2=C(C=C1)NC3=C2C(C(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5)O TP_Tad_16 0.003000000000000001 bt0430 3 0.0 C1=CC2=C(C=C1)NC3=C2C(C4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6)O -C(=O)(C(=O)[O-])[O-] TP_Tad_17 0.0012000000000000003 bt0003 4 0.3 C(=O)C(=O)[O-] -C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])N(C3C4=CC=C5C(=C4)OCO5)C(=O)C(=O)[O-] TP_Tad_18 0.0010000000000000002 bt0003 3 0.1 C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])N(C(=O)C=O)C3C4=CC=C5C(=C4)OCO5 -CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=C(C(=C6)O)O)C1=O TP_Tad_19 0.0 bt0005 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=CC(=C6O)O)C1=O TP_Tad_20 0.0 bt0005 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=CC=C(C(=C36)O)O)C1=O TP_Tad_21 0.0 bt0005 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CN1CC(=O)N2C(CC3=C(C2C4=C(C(=C5C(=C4)OCO5)O)O)NC6=C3C=CC=C6)C1=O TP_Tad_22 0.0 bt0005 1 0.0 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -C1=C(C=C2C(=C1)OCO2)C3C4=C(CC5C(=O)NCC(=O)N53)C6=C(C(=CC=C6N4)O)O TP_Tad_23 0.0 bt0005,bt0243 2 0.0 C1=CC2=C(C=C1)NC3=C2CC4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=CC=C(C(=C36)O)O)C1=O -C1=CC2=C(C=C1)NC3=C2CC4C(=O)NCC(=O)N4C3C5=C(C(=C6C(=C5)OCO6)O)O TP_Tad_24 0.0 bt0005,bt0243 2 0.0 C1=CC2=C(C=C1)NC3=C2CC4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6,CN1CC(=O)N2C(CC3=C(C2C4=C(C(=C5C(=C4)OCO5)O)O)NC6=C3C=CC=C6)C1=O -C1=C(C=C2C(=C1)OCO2)C3C4=C(CC5C(=O)NCC(=O)N53)C6=C(C(=C(C=C6)O)O)N4 TP_Tad_25 0.0 bt0005,bt0243 2 0.0 C1=CC2=C(C=C1)NC3=C2CC4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=CC(=C6O)O)C1=O -C1=C(C=C2C(=C1)OCO2)C3C4=C(CC5C(=O)NCC(=O)N53)C6=C(C=C(C(=C6)O)O)N4 TP_Tad_26 0.0 bt0005,bt0243 2 0.0 C1=CC2=C(C=C1)NC3=C2CC4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=C(C(=C6)O)O)C1=O -CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC(=C5O)O)C(=O)[O-] TP_Tad_27 0.0 bt0005,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=CC(=C6O)O)C1=O -CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=C(C(=C5)O)O)C(=O)[O-] TP_Tad_28 0.0 bt0005,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=C(C(=C6)O)O)C1=O -CNCC(=O)N1C(CC2=C(C1C3=C(C(=C4C(=C3)OCO4)O)O)NC5=C2C=CC=C5)C(=O)[O-] TP_Tad_29 0.0 bt0005,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(CC3=C(C2C4=C(C(=C5C(=C4)OCO5)O)O)NC6=C3C=CC=C6)C1=O -CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=CC=C(C(=C25)O)O)C(=O)[O-] TP_Tad_30 0.0 bt0005,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=CC=C(C(=C36)O)O)C1=O -CNCC(=O)N1C(C2=CC=C3C(=C2)OCO3)C4=C(C5=C(C=CC=C5)N4)C(C1C(=O)[O-])O TP_Tad_31 0.0 bt0242,bt0430 2 0.0 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-],CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(C2C1=O)O -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC(=C5O)O TP_Tad_32 0.0 bt0005,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=CC(=C6O)O)C1=O -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=CC=C(C(=C25)O)O TP_Tad_33 0.0 bt0005,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=CC=C(C(=C36)O)O)C1=O -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=C(C(=C4C(=C3)OCO4)O)O)N1)NC5=C2C=CC=C5 TP_Tad_34 0.0 bt0005,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(CC3=C(C2C4=C(C(=C5C(=C4)OCO5)O)O)NC6=C3C=CC=C6)C1=O -CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=C(C(=C5)O)O TP_Tad_35 0.0 bt0005,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(CC3=C(C2C4=CC=C5C(=C4)OCO5)NC6=C3C=C(C(=C6)O)O)C1=O -CN(CC(=O)[O-])C(=O)C1C(C2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5)O TP_Tad_36 0.0 bt0242,bt0430 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5,CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(C2C1=O)O -CN(CC(=O)[O-])C(=O)C(CC1=C(C(=O)C2=CC=C3C(=C2)OCO3)NC4=C1C=CC=C4)N TP_Tad_37 0.0 bt0063 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -CN(CC(=O)[O-])C(=O)C(=O)CC1=C(C(C2=CC=C3C(=C2)OCO3)N)NC4=C1C=CC=C4 TP_Tad_38 0.0 bt0063 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -CNC(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 TP_Tad_39 0.0 bt0243 2 0.0 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(CC2(C1=O)O)C6=C(C=CC=C6)N5 TP_Tad_40 0.0 bt0218 2 0.0 CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(C2C1=O)O -CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(=O)C2C1=O TP_Tad_41 0.0 bt0002 2 0.0 CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(C6=C(C=CC=C6)N5)C(C2C1=O)O -C1=C(C=C2C(=C1)OCO2)C3C4=C(CC(C(=O)NCC(=O)[O-])N3)C5=C(C=C(C(=C5)O)O)N4 TP_Tad_42 0.0 bt0005,bt0430,bt0243 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,C1=C(C=C2C(=C1)OCO2)C3C4=C(CC5C(=O)NCC(=O)N53)C6=C(C=C(C(=C6)O)O)N4,CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=C(C(=C5)O)O -C1=C(C=C2C(=C1)OCO2)C3C4=C(CC(C(=O)NCC(=O)[O-])N3)C5=C(C(=CC=C5N4)O)O TP_Tad_43 0.0 bt0005,bt0430,bt0243 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,C1=C(C=C2C(=C1)OCO2)C3C4=C(CC5C(=O)NCC(=O)N53)C6=C(C(=CC=C6N4)O)O,CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=CC=C(C(=C25)O)O -C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=C(C(=C5C(=C4)OCO5)O)O TP_Tad_44 0.0 bt0005,bt0430,bt0243 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,C1=CC2=C(C=C1)NC3=C2CC4C(=O)NCC(=O)N4C3C5=C(C(=C6C(=C5)OCO6)O)O,CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=C(C(=C4C(=C3)OCO4)O)O)N1)NC5=C2C=CC=C5 -C1=C(C=C2C(=C1)OCO2)C3C4=C(CC(C(=O)NCC(=O)[O-])N3)C5=C(C(=C(C=C5)O)O)N4 TP_Tad_45 0.0 bt0005,bt0430,bt0243 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,C1=C(C=C2C(=C1)OCO2)C3C4=C(CC5C(=O)NCC(=O)N53)C6=C(C(=C(C=C6)O)O)N4,CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC(=C5O)O -C1=CC2=C(C=C1)NC(=C2CC(C(=O)NCC(=O)[O-])N)C(=O)C3=CC=C4C(=C3)OCO4 TP_Tad_46 0.0 bt0063,bt0243 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,CN(CC(=O)[O-])C(=O)C(CC1=C(C(=O)C2=CC=C3C(=C2)OCO3)NC4=C1C=CC=C4)N -C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)NCC(=O)[O-])C(C3=CC=C4C(=C3)OCO4)N TP_Tad_47 0.0 bt0063,bt0243 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,CN(CC(=O)[O-])C(=O)C(=O)CC1=C(C(C2=CC=C3C(=C2)OCO3)N)NC4=C1C=CC=C4 -C1=CC2=C(C=C1)NC3=C2CC(C(=O)N)NC3C4=CC=C5C(=C4)OCO5 TP_Tad_48 0.0 bt0243,bt0243 3 0.0 C1=CC2=C(C=C1)NC3=C2CC(C(=O)NCC(=O)[O-])NC3C4=CC=C5C(=C4)OCO5,CNC(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 -C1=CC2=C(C=C1)NC3=C2C(C(C(=O)[O-])N(C(=O)CN)C3C4=CC=C5C(=C4)OCO5)O TP_Tad_49 0.0 bt0067,bt0242,bt0063 3 0.0 C1=CC2=C(C=C1)NC3=C2C(C4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6)O,C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])N(C(=O)CN)C3C4=CC=C5C(=C4)OCO5,CNCC(=O)N1C(C2=CC=C3C(=C2)OCO3)C4=C(C5=C(C=CC=C5)N4)C(C1C(=O)[O-])O -C1=CC2=C(C=C1)NC3=C2CC4(C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6)O TP_Tad_50 0.0 bt0218,bt0243 3 0.0 C1=CC2=C(C=C1)NC3=C2C(C4C(=O)NCC(=O)N4C3C5=CC=C6C(=C5)OCO6)O,CN1CC(=O)N2C(C3=CC=C4C(=C3)OCO4)C5=C(CC2(C1=O)O)C6=C(C=CC=C6)N5 -/// Pathway name: Ter, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/bc919852-d14f-4f1f-9f22-0e4f13b8414e -SMILES name combined_probability rules generation probability parent -CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 Ter 1 0 1 -C=O TP_Ter_1 0.5 bt0063 1 0.5 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -C1=CC2=C(C=C1)C(=CC=C2)C=O TP_Ter_2 0.5 bt0063 1 0.5 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CNCC1=CC=CC2=C1C=CC=C2 TP_Ter_3 0.5 bt0063 1 0.5 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CCNC TP_Ter_4 0.5 bt0063 1 0.5 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CC=O TP_Ter_5 0.5 bt0063 1 0.5 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 TP_Ter_6 0.5 bt0063 1 0.5 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -C1=CC2=C(C=C1)C(=CC=C2)C(=O)[O-] TP_Ter_7 0.5 bt0003 2 1.0 C1=CC2=C(C=C1)C(=CC=C2)C=O -CC(C)(C)C#CC=CC(=O)[O-] TP_Ter_8 0.45 bt0003 2 0.9 CC(C)(C)C#CC=CC=O -CC(C)(C)C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2 TP_Ter_9 0.35 bt0070 1 0.35 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CN TP_Ter_10 0.35 bt0063 2 0.5 CC(C)(C)C#CC=CCNC -CC(C)(C)C#CC=CCN TP_Ter_11 0.35 bt0063 2 0.7 CC(C)(C)C#CC=CCNC -C1=CC2=C(C=C1)C(=CC=C2)CN TP_Ter_12 0.25 bt0063,bt0063 2 0.5 CNCC1=CC=CC2=C1C=CC=C2,CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 -N TP_Ter_13 0.21 bt0063 3 0.6 CN -CC(C)(C)C=CC=CCNC TP_Ter_14 0.175 bt0070,bt0063 2 0.35 CC(C)(C)C#CC=CCNC,CC(C)(C)C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2 -CC(C)(C)C=CC=CC=O TP_Ter_15 0.175 bt0070,bt0063 2 0.35 CC(C)(C)C#CC=CC=O,CC(C)(C)C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2 -CC(C)(C)C=CC=CCNCC1=CC=CC2=C1C=CC=C2 TP_Ter_16 0.175 bt0070,bt0063 2 0.35 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2,CC(C)(C)C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2 -CC(C)(C)C=CC=CC(=O)[O-] TP_Ter_17 0.1575 bt0070,bt0003 3 0.35 CC(C)(C)C#CC=CC(=O)[O-],CC(C)(C)C=CC=CC=O -CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)CO TP_Ter_18 0.15000000000000002 bt0332 1 0.15000000000000002 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O TP_Ter_19 0.13500000000000004 bt0001 2 0.9 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)CO -CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C(=O)[O-] TP_Ter_20 0.13500000000000004 bt0003 3 1.0 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O -CC(C)(C)C=CC=CCN TP_Ter_21 0.12249999999999998 bt0070,bt0063 3 0.35 CC(C)(C)C#CC=CCN,CC(C)(C)C=CC=CCNC -CC(C)(C)C#CC=CCN(C)CC1=C2C(=CC=C1)C=CC(=C2O)O TP_Ter_22 0.1 bt0005 1 0.1 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=C(C(=CC=C12)O)O TP_Ter_23 0.1 bt0005 1 0.1 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CCN(C)CC1=CC(=C(C2=C1C=CC=C2)O)O TP_Ter_24 0.1 bt0005 1 0.1 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CCN(C)CC1=C(C(=CC2=C1C=CC=C2)O)O TP_Ter_25 0.1 bt0005 1 0.1 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC(=C(C=C21)O)O TP_Ter_26 0.1 bt0005 1 0.1 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C)C#CCCCN(C)CC1=CC=CC2=C1C=CC=C2 TP_Ter_27 0.1 bt0291 1 0.1 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CC(C)(C#CC=CCNC)CO TP_Ter_28 0.07500000000000001 bt0332 2 0.15000000000000002 CC(C)(C)C#CC=CCNC -CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)CO TP_Ter_29 0.07500000000000001 bt0332 2 0.15000000000000002 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 -CC(C)(C#CC=CC=O)C=O TP_Ter_30 0.06750000000000002 bt0063 3 0.5 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O -CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)C=O TP_Ter_31 0.06750000000000002 bt0063,bt0001 3 0.5 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O,CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)CO -CC(C)(C#CC=CCNC)C=O TP_Ter_32 0.06750000000000002 bt0063 3 0.5 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C=O -CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)C(=O)[O-] TP_Ter_33 0.06075000000000002 bt0003 4 0.4 CC(C)(C#CC=CCNCC1=CC=CC2=C1C=CC=C2)C=O -CC(C)(C#CC=CC=O)CO TP_Ter_34 0.06000000000000001 bt0063 2 0.0 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)CO -CC(C)(C#CC=CCNC)C(=O)[O-] TP_Ter_35 0.05400000000000002 bt0063,bt0003 4 0.4 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C(=O)[O-],CC(C)(C#CC=CCNC)C=O -CC(C)(C#CC=CC=O)C(=O)[O-] TP_Ter_36 0.05400000000000002 bt0063,bt0003 4 0.4 CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)C(=O)[O-],CC(C)(C#CC=CC=O)C=O -CC(C)(C#CC=CC(=O)[O-])C=O TP_Ter_37 0.05400000000000002 bt0003 4 0.8 CC(C)(C#CC=CC=O)C=O -CC(C)(C#CC=CC(=O)[O-])CO TP_Ter_38 0.05400000000000001 bt0003 3 0.0 CC(C)(C#CC=CC=O)CO -CC(C)(C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)CO TP_Ter_39 0.052500000000000005 bt0332,bt0070 2 0.15000000000000002 CC(C)(C)C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2,CC(C)(C#CC=CCN(C)CC1=CC=CC2=C1C=CC=C2)CO -CC(C)(C#CC=CCN)CO TP_Ter_40 0.052500000000000005 bt0332 3 0.15000000000000002 CC(C)(C)C#CC=CCN -CNCC1=CC=CC2=C(C(=CC=C12)O)O TP_Ter_41 0.05 bt0005,bt0063 2 0.1 CNCC1=CC=CC2=C1C=CC=C2,CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=C(C(=CC=C12)O)O -CNCC1=CC(=C(C2=C1C=CC=C2)O)O TP_Ter_42 0.05 bt0005 2 0.1 CNCC1=CC=CC2=C1C=CC=C2 -CNCC1=CC=CC2=CC(=C(C=C21)O)O TP_Ter_43 0.05 bt0005,bt0063 2 0.1 CNCC1=CC=CC2=C1C=CC=C2,CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC(=C(C=C21)O)O -CNCC1=C2C(=CC=C1)C=CC(=C2O)O TP_Ter_44 0.05 bt0005 2 0.1 CNCC1=CC=CC2=C1C=CC=C2 -CNCC1=C(C(=CC2=C1C=CC=C2)O)O TP_Ter_45 0.05 bt0005 2 0.1 CNCC1=CC=CC2=C1C=CC=C2 -CC(C)(C)C#CC=CCNCC1=CC=CC2=C(C(=CC=C12)O)O TP_Ter_46 0.05 bt0005,bt0063 2 0.1 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2,CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=C(C(=CC=C12)O)O -CC(C)(C)C#CC=CCNCC1=CC(=C(C2=C1C=CC=C2)O)O TP_Ter_47 0.05 bt0005 2 0.1 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 -CC(C)(C)C#CC=CCNCC1=C(C(=CC2=C1C=CC=C2)O)O TP_Ter_48 0.05 bt0005 2 0.1 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 -CC(C)(C)C#CC=CCNCC1=C2C(=CC=C1)C=CC(=C2O)O TP_Ter_49 0.05 bt0005 2 0.1 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 -CC(C)(C)C#CC=CCNCC1=CC=CC2=CC(=C(C=C21)O)O TP_Ter_50 0.05 bt0005,bt0063 2 0.1 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2,CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC(=C(C=C21)O)O -/// Pathway name: Tic, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/2bda6e41-2fd0-4694-b677-d37cc5ea1a21 -SMILES name combined_probability rules generation probability parent -CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F Tic 1 0 1 -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O TP_Tic_1 0.3 bt0023 1 0.3 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O TP_Tic_2 0.3 bt0023 1 0.3 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -C(=O)CO TP_Tic_3 0.3 bt0023 1 0.3 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -C(CO)O TP_Tic_4 0.3 bt0023 1 0.3 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O TP_Tic_5 0.3 bt0001 1 0.3 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -C(C(=O)[O-])O TP_Tic_6 0.15 bt0003 2 0.5 C(=O)CO -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC(=O)[O-] TP_Tic_7 0.12 bt0003 2 0.4 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O -C(=O)C=O TP_Tic_8 0.09 bt0023 2 0.3 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O TP_Tic_9 0.06 bt0002 2 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O TP_Tic_10 0.06 bt0002 2 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -C(=O)C(=O)[O-] TP_Tic_11 0.045 bt0003 3 0.1 C(=O)C=O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)CO TP_Tic_12 0.024 bt0373 3 0.4 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-] TP_Tic_13 0.024 bt0373 3 0.4 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O -C(=O)(C(=O)[O-])[O-] TP_Tic_14 0.0135 bt0003 4 0.3 C(=O)C(=O)[O-] -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_15 0.012 bt0002 3 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C=O TP_Tic_16 0.0048000000000000004 bt0001 4 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)CO -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C=O)C(=O)[O-] TP_Tic_17 0.0048000000000000004 bt0001 4 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-] -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C(=O)[O-] TP_Tic_18 0.00144 bt0003 5 0.3 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C=O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C(=O)[O-])C(=O)[O-] TP_Tic_19 0.00144 bt0003 5 0.3 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C=O)C(=O)[O-] -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)[O-] TP_Tic_20 0.00043200000000000004 bt0082,bt0082 6 0.3 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C(=O)[O-])C(=O)[O-] -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCCO TP_Tic_21 0.0 bt0162 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCCO TP_Tic_22 0.0 bt0241 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCCO)O)O TP_Tic_23 0.0 bt0218 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO TP_Tic_24 0.0 bt0002 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO TP_Tic_25 0.0 bt0002 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCC=O TP_Tic_26 0.0 bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259,bt0259 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)CO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C=O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C=O)C(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C(=O)[O-])C(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCCO)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(=O)C5)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)OC(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5COC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCC=O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCC(=O)[O-] -C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCCO)S TP_Tic_27 0.0 bt0259 1 0.0 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O TP_Tic_28 0.0 bt0162,bt0023,bt0002,bt0023,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCCO,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC(=O)[O-] -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(=O)C(C5O)O TP_Tic_29 0.0 bt0241,bt0023,bt0002,bt0023,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCC(=O)[O-] -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(=O)C5)O)O TP_Tic_30 0.0 bt0218,bt0023,bt0002,bt0218,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCCO)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCC=O)O)O -C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O TP_Tic_31 0.0 bt0334,bt0002,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O -C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(=O)C(C5O)O)S TP_Tic_32 0.0 bt0259,bt0023,bt0259,bt0002,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCCO)S,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)O)S,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCC=O)S -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)OC(C5O)O TP_Tic_33 0.0 bt0071 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5COC(=O)C(C5O)O TP_Tic_34 0.0 bt0071 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O TP_Tic_35 0.0 bt0162,bt0023,bt0023,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCCO,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC(=O)[O-] -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)O TP_Tic_36 0.0 bt0241,bt0023,bt0023,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCC(=O)[O-] -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)O)O)O TP_Tic_37 0.0 bt0218,bt0023,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCCO)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCC=O)O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)O TP_Tic_38 0.0 bt0002,bt0023,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCC=O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)O TP_Tic_39 0.0 bt0002,bt0023,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCC=O -C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O TP_Tic_40 0.0 bt0334,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O -C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)O)S TP_Tic_41 0.0 bt0259,bt0023,bt0259,bt0023 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCCO)S,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCC=O)S -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O TP_Tic_42 0.0 bt0162,bt0001 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCCO -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCC=O TP_Tic_43 0.0 bt0241,bt0001 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCCO -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCC=O)O)O TP_Tic_44 0.0 bt0218,bt0001 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5(CC(C(C5)OCCO)O)O -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCC=O TP_Tic_45 0.0 bt0002,bt0001 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO -CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCC=O TP_Tic_46 0.0 bt0002,bt0001 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO -C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O TP_Tic_47 0.0 bt0334 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O -C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCC=O)S TP_Tic_48 0.0 bt0259,bt0001,bt0259 2 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O,C1=C(C=C(C(=C1)F)F)C2CC2NC3=NC(=NC4=C3N=NN4C5CC(C(C5O)O)OCCO)S,C(CO)CSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O -CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC(=O)[O-] TP_Tic_49 0.0 bt0162,bt0003 3 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC(=O)[O-],CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O -CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCC(=O)[O-] TP_Tic_50 0.0 bt0241,bt0003 3 0.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3(C4=CC=C(C(=C4)F)F)O)N=NN2C5CC(C(C5O)O)OCC=O -/// Pathway name: Val, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/6a823eb7-32d5-4d7a-a6c0-3395212292b9 -SMILES name combined_probability rules generation probability parent -CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O Val 1 0 1 -CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_1 0.4 bt0430 1 0.4 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)[O-] TP_Val_2 0.4 bt0430 1 0.4 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CC(C)C(=O)C(=O)O TP_Val_3 0.04000000000000001 bt0063 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O TP_Val_4 0.04000000000000001 bt0063 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -CC(C)C(C(=O)O)N TP_Val_5 0.04000000000000001 bt0063 2 0.1 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN TP_Val_6 0.04000000000000001 bt0063 2 0.1 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] TP_Val_7 0.020000000000000004 bt0003 3 0.5 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O -N TP_Val_8 0.004000000000000001 bt0063 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O TP_Val_9 0.0 bt0241 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)C)O TP_Val_10 0.0 bt0218 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(C(C)C)C(=O)O TP_Val_11 0.0 bt0005 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(C)C)C(=O)O TP_Val_12 0.0 bt0005 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(C(C)C)C(=O)O TP_Val_13 0.0 bt0005 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(C(C)C)C(=O)O TP_Val_14 0.0 bt0005 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)C)C(=O)O)O TP_Val_15 0.0 bt0242 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CC(C)C(C(=O)O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)CCCCO TP_Val_16 0.0 bt0334 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)CO)C(=O)O TP_Val_17 0.0 bt0333 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O -CCCCC(=O)NC(C(C)C)C(=O)O TP_Val_18 0.0 bt0243,bt0243,bt0243,bt0243,bt0243 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O,CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(C(C)C)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(C)C)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(C(C)C)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(C(C)C)C(=O)O -CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_19 0.0 bt0243,bt0243,bt0219,bt0243,bt0243,bt0219,bt0219 1 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)C)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)CO)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)CC(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)(C)O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)C)(C(=O)O)O -CC(C)(C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_20 0.0 bt0241,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O -CC(C)C(C=O)(NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_21 0.0 bt0218,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)C)O -CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3 TP_Val_22 0.0 bt0005,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(C(C)C)C(=O)O -CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3 TP_Val_23 0.0 bt0005,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(C)C)C(=O)O -CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O TP_Val_24 0.0 bt0005,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O)C(C(C)C)C(=O)O -CC(C)C(C(=O)O)NCC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O TP_Val_25 0.0 bt0005,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O)C(C(C)C)C(=O)O -CC(CO)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_26 0.0 bt0333,bt0430 2 0.0 CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)CO)C(=O)O -CCC(=O)[O-] TP_Val_27 0.0 bt0337 2 0.0 CCCCC(=O)[O-] -CC(=O)[O-] TP_Val_28 0.0 bt0337,bt0337 2 0.0 CCCCC(=O)[O-],C(CCO)CC(=O)[O-] -CCCC(C(=O)[O-])O TP_Val_29 0.0 bt0242,bt0430 2 0.0 CCCCC(=O)[O-],CCCC(C(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)C)C(=O)O)O -C(CCO)CC(=O)[O-] TP_Val_30 0.0 bt0334,bt0430 2 0.0 CCCCC(=O)[O-],CC(C)C(C(=O)O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(=O)CCCCO -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)CC(=O)O TP_Val_31 0.0 bt0427 2 0.25 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O -CC(=O)C TP_Val_32 0.0 bt0427,bt0427,bt0427,bt0427,bt0427 2 0.25 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O,CC(C)(C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CC(C)(C(=O)C(=O)O)O,CC(C)(C(C(=O)O)N)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(=O)O)C(C)(C)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)(C)O)O TP_Val_33 0.0 bt0218,bt0241 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C=O)(C(C)C)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)C)(C(=O)O)O TP_Val_34 0.0 bt0218 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O -CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(=O)O)C(C)(C)O TP_Val_35 0.0 bt0005,bt0241 2 0.0 CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(C)C)C(=O)O -CC(C)(C(=O)C(=O)O)O TP_Val_36 0.0 bt0241,bt0243,bt0063,bt0063,bt0243 3 0.0 CC(C)C(=O)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(=O)O)C(C)(C)O,CC(C)(C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O,CC(C)(C(C(=O)O)N)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3)C(C(=O)O)C(C)(C)O -CC(CO)C(=O)C(=O)O TP_Val_37 0.0 bt0333,bt0243,bt0063,bt0063 3 0.0 CC(C)C(=O)C(=O)O,CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)C(C(C)CO)C(=O)O,CC(CO)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3,CC(CO)C(C(=O)O)N -CC(C)(C(C(=O)O)N)O TP_Val_38 0.0 bt0241,bt0063 3 0.0 CC(C)C(C(=O)O)N,CC(C)(C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -CC(C)C(C=O)(N)O TP_Val_39 0.0 bt0218,bt0063 3 0.0 CC(C)C(C(=O)O)N,CC(C)C(C=O)(NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O -CC(CO)C(C(=O)O)N TP_Val_40 0.0 bt0333,bt0063 3 0.0 CC(C)C(C(=O)O)N,CC(CO)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 -C1=CC(=CC=C1CN)C2=C(C=C(C(=C2)O)O)C3=NNN=N3 TP_Val_41 0.0 bt0005,bt0063 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN,CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=C(C(=C2)O)O)C3=NNN=N3 -C1=CC(=CC=C1CN)C2=C(C=CC(=C2O)O)C3=NNN=N3 TP_Val_42 0.0 bt0005,bt0063 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN,CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC(=C2O)O)C3=NNN=N3 -C1=CC(=CC=C1CN)C2=CC=C(C(=C2C3=NNN=N3)O)O TP_Val_43 0.0 bt0005,bt0063 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN,CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=CC=C(C(=C2C3=NNN=N3)O)O -C1=CC(=C(C=C1)C2=NNN=N2)C3=C(C(=C(C=C3)CN)O)O TP_Val_44 0.0 bt0005,bt0063 3 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN,CC(C)C(C(=O)O)NCC1=C(C(=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O)O -C1=CC(=C(C=C1)C2=NNN=N2)C3=CC(=C(C=C3)O)O TP_Val_45 0.0 bt0055 4 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC(=CC=C1C2=C(C=CC(=C2O)O)C3=NNN=N3)C(=O)[O-] TP_Val_46 0.0 bt0005 4 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC(=C(C=C1)C2=NNN=N2)C3=C(C(=C(C=C3)C(=O)[O-])O)O TP_Val_47 0.0 bt0005 4 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC(=CC=C1C2=CC=C(C(=C2C3=NNN=N3)O)O)C(=O)[O-] TP_Val_48 0.0 bt0005 4 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC(=CC=C1C2=C(C=C(C(=C2)O)O)C3=NNN=N3)C(=O)[O-] TP_Val_49 0.0 bt0005 4 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -C1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_50 0.0 bt0051 4 0.0 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] -/// Pathway name: Vil, Pathway id: https://envipath.org/package/56e48784-d871-4dc3-a059-e5cc7173ece4/pathway/3c5cd943-6b62-4a34-a2e7-2898de093120 -SMILES name combined_probability rules generation probability parent -C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N Vil 1 0 1 -C1CC(C#N)NC1 TP_Vil_1 0.5 bt0430 1 0.5 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[O-] TP_Vil_2 0.5 bt0430 1 0.5 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O TP_Vil_3 0.25 bt0030 1 0.25 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C(CC(=O)C#N)CN TP_Vil_4 0.15 bt0063 2 0.3 C1CC(C#N)NC1 -C(CC(C#N)N)C=O TP_Vil_5 0.15 bt0063 2 0.3 C1CC(C#N)NC1 -C1CC(C(=O)[O-])NC1 TP_Vil_6 0.125 bt0030,bt0430 2 0.25 C1CC(C#N)NC1,C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O -C(CC(=O)[O-])C(C#N)N TP_Vil_7 0.105 bt0003 3 0.7 C(CC(C#N)N)C=O -C1C2CC3(CC1CC(C2)(C3)O)N TP_Vil_8 0.05 bt0063 2 0.0 C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[O-] -C(=O)C(=O)[O-] TP_Vil_9 0.05 bt0063 2 0.1 C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[O-] -C(CC(=O)C(=O)[O-])CN TP_Vil_10 0.0375 bt0030 3 0.25 C(CC(=O)C#N)CN -C(CC(C(=O)[O-])N)C=O TP_Vil_11 0.0375 bt0030 3 0.25 C(CC(C#N)N)C=O -C(CC(=O)[O-])C(C(=O)[O-])N TP_Vil_12 0.02625 bt0030 4 0.25 C(CC(=O)[O-])C(C#N)N -C(CC(=O)C#N)C=O TP_Vil_13 0.015 bt0063,bt0063 3 0.1 C(CC(=O)C#N)CN,C(CC(C#N)N)C=O -N TP_Vil_14 0.015 bt0063,bt0063 3 0.1 C(CC(=O)C#N)CN,C(CC(C#N)N)C=O -C(=O)(C(=O)[O-])[O-] TP_Vil_15 0.015 bt0003 3 0.3 C(=O)C(=O)[O-] -C(CC(=O)[O-])C(=O)C#N TP_Vil_16 0.012 bt0003 4 0.1 C(CC(=O)C#N)C=O -C(CC(=O)[O-])CN TP_Vil_17 0.00375 bt0082 4 0.1 C(CC(=O)C(=O)[O-])CN -C(CC=O)CN TP_Vil_18 0.00375 bt0051 4 0.1 C(CC(C(=O)[O-])N)C=O -C(CC(=O)C(=O)[O-])C=O TP_Vil_19 0.00375 bt0030 4 0.0 C(CC(=O)C#N)C=O -C(CC(=O)[O-])C(=O)C(=O)[O-] TP_Vil_20 0.003 bt0030 5 0.0 C(CC(=O)[O-])C(=O)C#N -C(CC(=O)[O-])C=O TP_Vil_21 0.000375 bt0063,bt0082 5 0.1 C(CC(=O)[O-])CN,C(CC(=O)C(=O)[O-])C=O -C(CC=O)C=O TP_Vil_22 0.000375 bt0063 5 0.1 C(CC=O)CN -C(CC(=O)[O-])C(=O)[O-] TP_Vil_23 0.00030000000000000003 bt0082,bt0003 6 0.1 C(CC(=O)[O-])C(=O)C(=O)[O-],C(CC(=O)[O-])C=O -C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O TP_Vil_24 0.0 bt0241 1 0.0 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N -C1CC(C#N)N(C1)C(=O)C=O TP_Vil_25 0.0 bt0063,bt0063 1 0.0 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N,C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O -C1C2CC3(CC1(CC(C2)(C3)O)NCC(=O)[O-])O TP_Vil_26 0.0 bt0241,bt0430,bt0430 2 0.0 C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[O-],C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O,C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O -C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O TP_Vil_27 0.0 bt0241,bt0030 2 0.0 C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O,C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O -C1CC(C(=O)[O-])N(C1)C(=O)C=O TP_Vil_28 0.0 bt0063,bt0030,bt0063 2 0.0 C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O,C1CC(C#N)N(C1)C(=O)C=O,C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O -C(C(CN)O)C(=O)C#N TP_Vil_29 0.0 bt0242 3 0.0 C(CC(=O)C#N)CN -C(CN)C(C(=O)C#N)O TP_Vil_30 0.0 bt0242 3 0.0 C(CC(=O)C#N)CN -C(C(C#N)N)C(C=O)O TP_Vil_31 0.0 bt0242 3 0.0 C(CC(C#N)N)C=O -C(C=O)C(C(C#N)N)O TP_Vil_32 0.0 bt0242 3 0.0 C(CC(C#N)N)C=O -C1C2CC3(CC1(CC(C2)(C3)O)N)O TP_Vil_33 0.0 bt0241,bt0063,bt0063,bt0063 3 0.0 C1C2CC3(CC1CC(C2)(C3)O)N,C1CC(C#N)N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O,C1C2CC3(CC1(CC(C2)(C3)O)NCC(=O)[O-])O,C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)(CC(C4)(C3)O)O -C(#N)C(C(=O)[O-])N TP_Vil_34 0.0 bt0337,bt0337 4 0.0 C(CC(=O)[O-])C(C#N)N,C(C(C(C#N)N)O)C(=O)[O-] -CC(=O)[O-] TP_Vil_35 0.0 bt0337,bt0337,bt0337,bt0337,bt0337,bt0337 4 0.0 C(CC(=O)[O-])C(C#N)N,C(CC(=O)[O-])C(C(=O)[O-])N,C(CC(=O)[O-])CN,C(C(C(C#N)N)O)C(=O)[O-],C(C(C(C(=O)[O-])N)O)C(=O)[O-],C(C(CN)O)C(=O)[O-] -C(C(C(C#N)N)O)C(=O)[O-] TP_Vil_36 0.0 bt0242,bt0003 4 0.0 C(CC(=O)[O-])C(C#N)N,C(C=O)C(C(C#N)N)O -C(C(C#N)N)C(C(=O)[O-])O TP_Vil_37 0.0 bt0242,bt0003 4 0.0 C(CC(=O)[O-])C(C#N)N,C(C(C#N)N)C(C=O)O -C(C(CN)O)C(=O)C(=O)[O-] TP_Vil_38 0.0 bt0242,bt0030 4 0.0 C(CC(=O)C(=O)[O-])CN,C(C(CN)O)C(=O)C#N -C(CN)C(C(=O)C(=O)[O-])O TP_Vil_39 0.0 bt0242,bt0030 4 0.0 C(CC(=O)C(=O)[O-])CN,C(CN)C(C(=O)C#N)O -C(C=O)C(C(C(=O)[O-])N)O TP_Vil_40 0.0 bt0242,bt0030 4 0.0 C(CC(C(=O)[O-])N)C=O,C(C=O)C(C(C#N)N)O -C(C(C=O)O)C(C(=O)[O-])N TP_Vil_41 0.0 bt0242,bt0030 4 0.0 C(CC(C(=O)[O-])N)C=O,C(C(C#N)N)C(C=O)O -C(C(=O)C#N)C(C=O)O TP_Vil_42 0.0 bt0242,bt0063,bt0063 4 0.0 C(CC(=O)C#N)C=O,C(C(CN)O)C(=O)C#N,C(C(C#N)N)C(C=O)O -C(C=O)C(C(=O)C#N)O TP_Vil_43 0.0 bt0242,bt0063,bt0063 4 0.0 C(CC(=O)C#N)C=O,C(CN)C(C(=O)C#N)O,C(C=O)C(C(C#N)N)O -C(C(=O)[O-])(C(=O)[O-])N TP_Vil_44 0.0 bt0337,bt0030,bt0337 5 0.0 C(CC(=O)[O-])C(C(=O)[O-])N,C(#N)C(C(=O)[O-])N,C(C(C(C(=O)[O-])N)O)C(=O)[O-] -C(C(C(=O)[O-])N)C(C(=O)[O-])O TP_Vil_45 0.0 bt0242,bt0030,bt0003 5 0.0 C(CC(=O)[O-])C(C(=O)[O-])N,C(C(C#N)N)C(C(=O)[O-])O,C(C(C=O)O)C(C(=O)[O-])N -C(C(C(C(=O)[O-])N)O)C(=O)[O-] TP_Vil_46 0.0 bt0242,bt0030,bt0003 5 0.0 C(CC(=O)[O-])C(C(=O)[O-])N,C(C(C(C#N)N)O)C(=O)[O-],C(C=O)C(C(C(=O)[O-])N)O -C(C(C(=O)C#N)O)C(=O)[O-] TP_Vil_47 0.0 bt0242,bt0063,bt0003 5 0.0 C(CC(=O)[O-])C(=O)C#N,C(C(C(C#N)N)O)C(=O)[O-],C(C=O)C(C(=O)C#N)O -C(C(=O)C#N)C(C(=O)[O-])O TP_Vil_48 0.0 bt0242,bt0063,bt0003 5 0.0 C(CC(=O)[O-])C(=O)C#N,C(C(C#N)N)C(C(=O)[O-])O,C(C(=O)C#N)C(C=O)O -C(C(=O)[O-])N TP_Vil_49 0.0 bt0337,bt0352,bt0051,bt0337 5 0.0 C(CC(=O)[O-])CN,C(C(CN)O)C(=O)C(=O)[O-],C(C(=O)[O-])(C(=O)[O-])N,C(C(CN)O)C(=O)[O-] -C(C(CN)O)C(=O)[O-] TP_Vil_50 0.0 bt0242,bt0082,bt0051 5 0.0 C(CC(=O)[O-])CN,C(C(CN)O)C(=O)C(=O)[O-],C(C(C(C(=O)[O-])N)O)C(=O)[O-] diff --git a/File_conversion/Prediction_output_to_mass_list/input/round 2/Eawag_PPS_BBD_results_edited.tsv b/File_conversion/Prediction_output_to_mass_list/input/round_2/Eawag_PPS_BBD_results_edited.tsv similarity index 100% rename from File_conversion/Prediction_output_to_mass_list/input/round 2/Eawag_PPS_BBD_results_edited.tsv rename to File_conversion/Prediction_output_to_mass_list/input/round_2/Eawag_PPS_BBD_results_edited.tsv diff --git a/File_conversion/Prediction_output_to_mass_list/input/round 2b/Eawag_PPS_BBD_results.tsv b/File_conversion/Prediction_output_to_mass_list/input/round_2b/Eawag_PPS_BBD_results.tsv similarity index 100% rename from File_conversion/Prediction_output_to_mass_list/input/round 2b/Eawag_PPS_BBD_results.tsv rename to File_conversion/Prediction_output_to_mass_list/input/round_2b/Eawag_PPS_BBD_results.tsv diff --git a/File_conversion/Prediction_output_to_mass_list/input/updated predictions/TP_prediction_BBD+SLUDGE_top_50.tsv b/File_conversion/Prediction_output_to_mass_list/input/updated_predictions/TP_prediction_BBD+SLUDGE_top_50.tsv similarity index 100% rename from File_conversion/Prediction_output_to_mass_list/input/updated predictions/TP_prediction_BBD+SLUDGE_top_50.tsv rename to File_conversion/Prediction_output_to_mass_list/input/updated_predictions/TP_prediction_BBD+SLUDGE_top_50.tsv diff --git a/File_conversion/Prediction_output_to_mass_list/input/updated predictions/TP_prediction_BBD+SOIL+SLUDGE_top_50.tsv b/File_conversion/Prediction_output_to_mass_list/input/updated_predictions/TP_prediction_BBD+SOIL+SLUDGE_top_50.tsv similarity index 100% rename from File_conversion/Prediction_output_to_mass_list/input/updated predictions/TP_prediction_BBD+SOIL+SLUDGE_top_50.tsv rename to File_conversion/Prediction_output_to_mass_list/input/updated_predictions/TP_prediction_BBD+SOIL+SLUDGE_top_50.tsv diff --git a/File_conversion/Prediction_output_to_mass_list/input/updated predictions/TP_prediction_BBD+SOIL_top_50.tsv b/File_conversion/Prediction_output_to_mass_list/input/updated_predictions/TP_prediction_BBD+SOIL_top_50.tsv similarity index 100% rename from File_conversion/Prediction_output_to_mass_list/input/updated predictions/TP_prediction_BBD+SOIL_top_50.tsv rename to File_conversion/Prediction_output_to_mass_list/input/updated_predictions/TP_prediction_BBD+SOIL_top_50.tsv diff --git a/File_conversion/Prediction_output_to_mass_list/input/updated predictions/TP_prediction_BBD_top_50.tsv b/File_conversion/Prediction_output_to_mass_list/input/updated_predictions/TP_prediction_BBD_top_50.tsv similarity index 100% rename from File_conversion/Prediction_output_to_mass_list/input/updated predictions/TP_prediction_BBD_top_50.tsv rename to File_conversion/Prediction_output_to_mass_list/input/updated_predictions/TP_prediction_BBD_top_50.tsv diff --git a/File_conversion/Prediction_output_to_mass_list/input/updated predictions/links.txt b/File_conversion/Prediction_output_to_mass_list/input/updated_predictions/links.txt similarity index 100% rename from File_conversion/Prediction_output_to_mass_list/input/updated predictions/links.txt rename to File_conversion/Prediction_output_to_mass_list/input/updated_predictions/links.txt diff --git a/Makefile b/Makefile index e24f38c..dac6fb4 100644 --- a/Makefile +++ b/Makefile @@ -1,6 +1,5 @@ init: git lfs install - source activate myenv - conda install -r requirements.txt conda install git pip - pip install -e git+https://github.com/lorsbach/enviPath-python#egg=enviPath-python@develop \ No newline at end of file + pip install -r requirements.txt + pip install -e git+https://github.com/lorsbach/enviPath-python@develop#egg=enviPath-python \ No newline at end of file diff --git a/TP_prediction/find_best_TPs.py b/TP_prediction/find_best_TPs.py index f5320f2..d8c322c 100644 --- a/TP_prediction/find_best_TPs.py +++ b/TP_prediction/find_best_TPs.py @@ -1,228 +1,228 @@ from enviPath_python.enviPath import * from enviPath_python.enviPath import * from util import * import getpass #---------------------------# # enviPath SETTINGS # #---------------------------# # Define the instance to use INSTANCE_HOST = 'https://envipath.org' -USERNAME = 'anonymous' # TODO USER: enter your username +USERNAME = 'jasmin' # TODO USER: enter your username # MODEL # TODO USER: Select model for relative reasoning. Default: Standard model BBD - ML - ECC - 2022 # New enviPath - default relative reasoning model on envipath: BBD - ML - ECC - 2022 EP_MODEL_ID = 'https://envipath.org/package/de0cdca1-c3ff-44ed-8ffd-f29c269bfa55/relative-reasoning/646afb6c-6cfc-4d4b-8d22-e196d849ec73' # New enviPath - BBD+SOIL relative reasoning model on envipath: BBD+SOIL - ML - ECC - 2022 # rr_id = 'https://envipath.org/package/de0cdca1-c3ff-44ed-8ffd-f29c269bfa55/relative-reasoning/0aec0115-941d-4e33-a844-4431d3ec598d' # New enviPath - BBD+SOIL relative reasoning model on envipath: BBD+SLUDGE - ML - ECC - 2022 # rr_id = 'https://envipath.org/package/de0cdca1-c3ff-44ed-8ffd-f29c269bfa55/relative-reasoning/2a41e599-f962-4268-b7d1-5f1cb252b937' # New enviPath - BBD+SOIL relative reasoning model on envipath: BBD+SOIL+SLUDGE - ML - ECC - 2022 # rr_id = 'https://envipath.org/package/de0cdca1-c3ff-44ed-8ffd-f29c269bfa55/relative-reasoning/76bd8654-e02f-4fbd-98df-bf61411f9b92' # PACKAGE - # TODO USER: prepare a new package (manually) and add it's URI here - make sure it is empty when running script! -EP_PACKAGE_ID = '' # Test package +EP_PACKAGE_ID = 'https://envipath.org/package/de0cdca1-c3ff-44ed-8ffd-f29c269bfa55' # Test package # List of output packages used for Sludge TP paper # pkg_id_1 = 'https://envipath.org/package/0915fad3-b889-4aa8-ac98-0707b717be57' # Package for results using BBD - ML - ECC - 2022 model # pkg_id_2 = 'https://envipath.org/package/80cf58b1-21e2-4c28-9cc6-dc69c6445bdf' # Package for results using BBD+SOIL - ML - ECC - 2022 model # pkg_id_3 = 'https://envipath.org/package/7d64aa85-2e3c-413f-a538-4d5f2bfd4662' # Package for results using BBD+SLUDGE - ML - ECC - 2022 model # pkg_id_4 = 'https://envipath.org/package/11f2acd5-5209-4d49-ad77-93f6f6965886' # Package for results using BBD+SOIL+SLUDGE - ML - ECC - 2022 model #---------------------------# # PATHWAY SEARCH SETTINGS # #---------------------------# # These are the default settings used for the Sludge TP paper. # They can be modified to direct the pathway search towards a specific objective. # Maximum number of TPs to predict MAX_TP = 1 # Lower probability threshold PROBABILITY_THRESHOLD = -1 # any value equal to or lower than the threshold will be excluded # Set probabilities of 0 to 0.01 to continue having a weighting scheme downstream of the pathway INCLUDE_0_PROBABILITIES = False # Follow moiety - only compounds containing moiety in SMILES will be expanded MOIETY = "" # e.g., "C(F)(F)F" # To prioritize small compounds in the queue SORT_TPS_BY_SIZE = False # Follow labeled atoms FOLLOW_LABELED_ATOM = False ATOM_LABEL = '14' #---------------------------# # FILE PATH SETTINGS # #---------------------------# # Input/output files INPUT_FILE_PATH = 'input/input_structures.tsv' OUTPUT_DIRECTORY = 'output/' OUTPUT_FILE_TAG = 'TEST' #---------------------------# # CONNECT TO ENVIPATH # #---------------------------# eP = enviPath(INSTANCE_HOST) password = getpass.getpass() eP.login(USERNAME, password) #---------------------------# # FUNCTIONS # #---------------------------# def __main__(rr_id, pkg_id, tag): """ Main function, predicts pathways for a list of input smiles Output: pathways are saved to specified enviPath package, TP list as .tsv file to output folder :param rr_id: URI of enviPath relative reasoning mode to be used :param pkg_id: URI of enviPath package to store resulting pathways :param tag: string tag to attach to output files for identification """ rr = RelativeReasoning(eP.requester, id=rr_id) pkg = Package(eP.requester, id=pkg_id) input_list = load_input(INPUT_FILE_PATH) output_file_path = '{}TP_prediction_{}_top_{}.tsv'.format(OUTPUT_DIRECTORY, tag, MAX_TP) outfile = open(output_file_path, 'w') for compound_input in input_list: result = predict_TPs(compound_input['smiles'], compound_input['name'], rr) result_list = clean_result(result) # sort and name TPs pathway_info = upload_envipath_pathway(eP, result_list, pkg) print_result(outfile, result_list, pathway_info) # continuous writing of result file def print_result(open_file, result, pathway = None): """ Prints output to open file :param open_file: writable file object :param result: clean result dictionary from predict_TPs() function :param pathway: pathway URI from upload_envipath_pathway() function """ open_file.write('///') # signifies new pathway entry if pathway: open_file.write(' Pathway name: {}, Pathway id: {}'.format(pathway['name'], pathway['id'])) open_file.write('\n') header= ('SMILES\tname\tcombined_probability\trules\tgeneration\tprobability\tparent\n') open_file.write(header) for TP in result: open_file.write('{}\t{}\t{}\t{}\t{}\t{}\t{}\n'.format(TP['smiles'], TP['name'], TP['combined_probability'], TP['rules'], TP['generation'], TP['probability'], TP['parent']) ) def predict_TPs(input_smiles, input_name, rr): """ Pathway prediction for single compound :param input_smiles: input smiles of parent compound :param input_name: name of parent compound :param rr: relative reasoning object :return: dictionary of resulting TPs """ print('\n### PREDICT TPs FOR COMPOUND {} ###\n'.format(input_name)) num_TP = -1 # counter starts at -1, because source compound is also in the TP list validated_TPs = {} # container for resulting predictions queued_items = [{'probability': 1, 'combined_probability': 1, 'smiles': input_smiles, 'generation': 0, 'parent': '', 'rules': '', 'name': input_name, 'size': len(input_smiles)}] queue = [input_smiles] # queue is updated after each cycle to have top TP first, list of smiles while num_TP < MAX_TP: if len(queue) == 0: print('\nEmpty queue - The exploration of has converged at {} predicted TPs'.format(num_TP)) return validated_TPs # stop TP prediction smiles = queue.pop(0) # get top item in queue data = queued_items.pop(0) # remove data from queued items result_list = expand_smiles(smiles, rr) # create children TP_dict = result_to_compound_dict(result_list) queue, queued_items, validated_TPs = update_queue(queue, queued_items, validated_TPs, TP_dict, data) validated_TPs[smiles] = data num_TP += 1 return validated_TPs def update_queue(_queue,_queued_items, _validated_TPs, _TPs, _parent_data): """ Update queue with TPs predicted in current iteration :param _queue: ordered list of smiles to explore :param _queued_items: ordered list of compound dictionaries, same order as _queue :param _validated_TPs: list of already validated TPs for resulting pathway :param _TPs: predicted TPs from current iteration, to be evaluated and added to queue :param _parent_data: compound dictionary of the parent compound of _TPs :return: new_queue: new ordered list of smiles to explore :return _queued_items: new ordered list of compound dictionaries :return: _validated_TPs: updated list of already validated TPs """ parent_probability = _parent_data['combined_probability'] parent_generation = _parent_data['generation'] parent_smiles = _parent_data['smiles'] queue_before = len(_queue) for smiles in _TPs: data = _TPs[smiles] # If the probability is 0 , we don't consider the TP further this_probability = data['probability'] if this_probability <= PROBABILITY_THRESHOLD: continue # If a moiety is given and it is not in SMILES, we don't follow the TP further if MOIETY not in smiles: continue if FOLLOW_LABELED_ATOM and ATOM_LABEL not in smiles: continue if INCLUDE_0_PROBABILITIES and this_probability == 0: this_probability = 0.01 # add combined probability this_combined_probability = parent_probability * this_probability this_generation = parent_generation + 1 rules = data['rules'] # first, check if compound already in validated. if yes, update if smiles in _validated_TPs.keys(): _validated_TPs[smiles] = update_compound_entry(_validated_TPs[smiles], this_combined_probability, rules, this_generation, parent_smiles, size_metric='size', size_value=len(smiles)) # next, check if compound is already in queue. if yes, update elif smiles in _queue: index = _queue.index(smiles) assert smiles == _queued_items[index]['smiles'], \ 'smiles {} does not match smiles in {}'.format(smiles, _queued_items[index]) _queued_items[index] = update_compound_entry(_queued_items[index], this_combined_probability, rules, this_generation, parent_smiles, size_metric='size', size_value=len(smiles)) # else, add new item to queue else: data['combined_probability'] = this_combined_probability data['generation'] = this_generation data['parent'] = parent_smiles data['carbon_count'] = smiles.upper().count('C') _queued_items.append(data) _queue.append(smiles) assert len(_queued_items) == len(_queue) # First sort by size if SORT_TPS_BY_SIZE: _queued_items.sort(reverse=False, key=lambda x: x['size']) # order dict by combined probability _queued_items.sort(reverse=True, key=lambda x: x['combined_probability']) queue_after = len(_queue) print('Added {} smiles to queue'.format(queue_after - queue_before)) new_queue = [] # resetting queue [new_queue.append(x['smiles']) for x in _queued_items] print ('New queue for compound', parent_smiles) for q in new_queue: print(q, _queued_items[new_queue.index(q)]['combined_probability']) return new_queue, _queued_items, _validated_TPs #---------------------------# # MAIN # #---------------------------# __main__(rr_id = EP_MODEL_ID, pkg_id = EP_PACKAGE_ID, tag = OUTPUT_FILE_TAG) diff --git a/TP_prediction/output/TP_prediction_TEST_top_1.tsv b/TP_prediction/output/TP_prediction_TEST_top_1.tsv new file mode 100644 index 0000000..e69de29 diff --git a/readme.md b/readme.md index 07bf684..a0472d6 100644 --- a/readme.md +++ b/readme.md @@ -1,46 +1,46 @@ # TP_predict - Predict TPs and create suspect lists This collection of scripts allows the user to reproduce the TP prediction and data analyses presented in the following publication: Trostel, L. & Coll, C., Fenner, K., Hafner, J. Synergy of predictive and analytical methods advances elucidating biotransformation processes in activated sludge, 2023. [insert DOI] The tools can further be used to perform the same predictions and analyses on a different set of compounds. ## Content * **TP_prediction**: Script to predict TPs and corresponding biodegradation pathways * **File_conversion**: Conversion of prediction output to input for suspect screening tools * Prediction_output_to_mass_list * SMILES_to_mass_and_inclusion_list * **Additional_analyses** * Compare_methods * Analyse_cutoff_thresholds Specific user guidance can be found in the README.md files of the content folders. ## How to To fetch the code from the git repository, open a terminal and run: ``` $ git clone [insert link] ``` To install the dependencies, go to the nicepath directory and run: ``` $ cd TP_predict $ make ``` ## Installation and requirements The scripts requires rdkit for python, which is easiest installed in a conda environment. -All scripts have been developed and tested in Python 3.6 and higher. +All scripts have been developed and tested in Python version 3.6 on Mac, Linux and Windows operating systems. ### Anaconda step by step guide for non-python users: 1. [Download Anaconda](https://docs.anaconda.com/anaconda/install/index.html) and install it, then run `Anaconda Navigator` 2. create new environment under the `Environment` tab, select python version 3.6.13 3. go to environments, click `play button` on newly created environment, open Terminal 4. run following lines individually (need to confirm: type `y` and press `enter`)(might take a while): `conda install -c rdkit rdkit` and `pip install pubchempy` 5. check if pandas is installed and active according to [this Tutorial](https://docs.anaconda.com/anaconda/navigator/tutorials/pandas/) 6. open `Anaconda Navigator`, go to `Home` tab, check if `Applications on` is set to the new environment 7. click `gear icon` on `Spyder` > install specific version > 5.0.5 and wait for installation to finish 8. click `launch button` below `Spyder`